TACC: Starting up job 307388 TACC: Setting up parallel environment for MVAPICH ssh-based mpirun. TACC: Setup complete. Running job script. TACC: starting parallel tasks... Charm++> Running on MPI version: 1.2 multi-thread support: 1/0 Charm warning> Randomization of stack pointer is turned on in Kernel, run 'echo 0 > /proc/sys/kernel/randomize_va_space' as root to disable it. Thread migration may not work! Info: NAMD 2.6 for Linux-amd64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60000 for mpi-linux-amd64 Info: Built Tue Oct 7 13:29:04 CDT 2008 by tg455591 on login3.ranger.tacc.utexas.edu Info: 1 NAMD 2.6 Linux-amd64 64 i139-107.ranger.tacc.utexas.edu tg455593 Info: Running on 64 processors. Info: 20405 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is kcsa_popcwimineq-02.conf TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE kcsa_popcwimineq-01.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 251000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 77 0 0 Info: PERIODIC CELL BASIS 2 0 77 0 Info: PERIODIC CELL BASIS 3 0 0 90 Info: PERIODIC CELL CENTER 0.285712 0.299353 6.22171 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 20 Info: MAX PAIR PARTITIONS 8 Info: SELF PARTITION ATOMS 154 Info: SELF2 PARTITION ATOMS 0 Info: PAIR PARTITION ATOMS 318 Info: PAIR2 PARTITION ATOMS 637 Info: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE kcsa_popcwimineq-01.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME kcsa_popcwimineq-02.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 252000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME kcsa_popcwimineq-02.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME kcsa_popcwimineq-02 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME kcsa_popcwimineq-02.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 3 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19 Info: ENERGY OUTPUT STEPS 50 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 50 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: TCL GLOBAL FORCES ACTIVE Info: TCL GLOBAL FORCES SCRIPT keep_water_out.tcl Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 300 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 80 80 90 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-amd64.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-amd64.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1225322380 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../02-MEMBRANE/kcsa_popcwi.pdb Info: STRUCTURE FILE ../02-MEMBRANE/kcsa_popcwi.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../par_all27_prot_lipidNBFIX.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES kcsa_popcwimineq-01.restart.coor Info: FIRST TIMESTEP 251000 Info: SUMMARY OF PARAMETERS: Info: 185 BONDS Info: 467 ANGLES Info: 601 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 121 VDW Info: 2 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 47280 ATOMS Info: 38364 BONDS Info: 47942 ANGLES Info: 55204 DIHEDRALS Info: 1164 IMPROPERS Info: 404 CROSSTERMS Info: 0 EXCLUSIONS Info: 6284 CONSTRAINTS Info: 38486 RIGID BONDS Info: 103354 DEGREES OF FREEDOM Info: 17612 HYDROGEN GROUPS Info: TOTAL MASS = 287429 amu Info: TOTAL CHARGE = 1.68905e-05 e Info: ***************************** Info: Entering startup phase 0 with 60827 kB of memory in use. Info: Entering startup phase 1 with 60827 kB of memory in use. Info: Entering startup phase 2 with 70396 kB of memory in use. Info: Entering startup phase 3 with 70765 kB of memory in use. Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.00277576 -0.0110769 -0.00325993 Info: LARGEST PATCH (43) HAS 901 ATOMS Warning: WorkDistrib: Recursive bisection fails,invoking least-load algorithm Info: CREATING 3411 COMPUTE OBJECTS Info: Entering startup phase 4 with 76238 kB of memory in use. Info: PME using 40 and 40 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 1 3 5 6 7 9 11 13 14 15 ... Info: PME TRANS LOCATIONS: 1 2 4 5 6 8 9 10 12 14 ... Info: Entering startup phase 5 with 76238 kB of memory in use. Info: Entering startup phase 6 with 71141 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 71161 kB of memory in use. Info: CREATING 3411 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS TCL: Starting Tcl forces TCL: Starting calcforces... Info: Entering startup phase 8 with 77645 kB of memory in use. Info: Finished startup with 77646 kB of memory in use. TCL: Minimizing for 1000 steps TCL: membrane dimensions at step 0: {17.2000902409 -17.3564621461} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4594 4633 4636 4648 4660 4663 4669 4726 4747 4768 4828 4840 4882 4900 4915 4936 4975 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5908 9849 9852 9858 9888 9918 9999 10014 10035 10041 10050 10056 10062 10074 10077 10161 10185 10200 10275 10293 10326 10347 10401 10416 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14925 14928 14958 14982 15015 15024 15027 15030 15042 15060 15138 15204 15222 15240 15252 15294 15330 15345 15372 15492 15507 15555 15633 15636 15693 15726 15804 16110 18949 18952 18979 19003 19015 19018 19051 19075 19093 19114 19117 19120 19126 19129 19132 19222 19261 19318 19360 19375 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 30945 32708 32792 32819 32870 34633 34717 34744 34795 36558 36642 36669 36720 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4591 4603 4654 4681 4696 4717 4738 4750 4771 4777 4786 4795 4807 4819 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5254 5311 5395 5404 5425 5434 5548 5632 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10104 10113 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10617 10653 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15168 15180 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15702 15711 15825 15876 18958 18964 18982 18994 18997 19021 19090 19141 19156 19165 19177 19204 19216 19234 19240 19249 19288 19291 19357 19399 19411 19477 19516 19666 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30891 30969 32717 32738 32765 32801 32807 32810 32816 32894 34642 34663 34690 34726 34732 34735 34741 34819 36567 36588 36615 36651 36657 36660 36666 36744 TCL: Reassign waters to push at step: 0 PRESSURE: 251000 9.92591e+11 1.23827e+11 4.9081e+10 1.23827e+11 1.65206e+12 -4.36046e+11 4.9081e+10 -4.36046e+11 3.44991e+11 GPRESSURE: 251000 9.92591e+11 1.23827e+11 4.90812e+10 1.23827e+11 1.65206e+12 -4.36046e+11 4.90811e+10 -4.36046e+11 3.44991e+11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251000 7249.8097 13029.8527 5865.7507 91.9438 -31456.6347 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 2.95139e+09 PRESSURE: 251001 2.93659e+11 -2.01044e+10 7.30743e+06 -2.01044e+10 3.68736e+11 -5.23046e+06 7.30744e+06 -5.23046e+06 2.28449e+07 GPRESSURE: 251001 2.93659e+11 -2.01044e+10 7.27957e+06 -2.01045e+10 3.68736e+11 -5.09501e+06 7.36636e+06 -5.181e+06 2.27688e+07 ENERGY: 251001 15620.6692 14373.2864 5889.4803 91.9689 -32934.0117 99999999.9999 1.7558 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 PRESSURE: 251002 1.16627e+08 -9.05764e+06 -7071.21 -9.05763e+06 1.43365e+08 -27.0746 -7062.1 -33.3263 657721 GPRESSURE: 251002 1.16566e+08 -8.99812e+06 -9707.67 -9.02942e+06 1.43178e+08 52408.8 14012.5 58980.6 652503 ENERGY: 251002 40702.6097 18156.7323 5964.9062 93.3274 -33970.9246 99999999.9999 7.0232 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 86883142.0781 86799029.4265 533610.0000 86883142.0781 86799029.4265 PRESSURE: 251003 4.4088e+09 1.79324e+09 -6.28086e+07 1.79324e+09 1.52487e+09 -2.06487e+07 -6.28086e+07 -2.06487e+07 2.95177e+07 GPRESSURE: 251003 4.4089e+09 1.79346e+09 -6.2748e+07 1.79325e+09 1.525e+09 -2.06883e+07 -6.28042e+07 -2.05455e+07 2.96715e+07 ENERGY: 251003 140966.4440 28647.1857 6134.4627 157.2971 -35747.2338 99999999.9999 28.0929 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 3e-06 4.23659e+11 -9.0963e+12 -1.08456e+12 2.1072e+12 PRESSURE: 251004 3.57206e+08 -1.06396e+08 -279958 -1.06396e+08 4.20023e+07 1.21652e+06 -279950 1.21651e+06 1.63366e+06 GPRESSURE: 251004 3.57181e+08 -1.06305e+08 -247897 -1.06322e+08 4.18938e+07 1.23777e+06 -263256 1.33138e+06 1.6564e+06 ENERGY: 251004 71025.2580 21961.6604 6046.8726 98.3083 -34529.1246 99999999.9999 13.4132 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.76393e-06 4.23659e+11 -9.0963e+12 -1.08456e+12 7.41659e+11 PRESSURE: 251005 1.28958e+09 -8.88223e+07 67932 -8.88223e+07 1.61842e+09 -201085 67941.7 -201091 1.17736e+06 GPRESSURE: 251005 1.28948e+09 -8.88075e+07 61442 -8.88266e+07 1.61819e+09 -131763 87061.1 -151298 1.1498e+06 ENERGY: 251005 29164.9608 16466.9322 5929.9593 92.4894 -33698.2726 99999999.9999 4.5968 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 533610.0000 99999999.9999 99999999.9999 BRACKET: 1.1459e-06 1.69454e+09 -3.13925e+12 -1.08456e+12 7.41659e+11 PRESSURE: 251006 3.95277e+07 -7.45373e+06 -12588.1 -7.45372e+06 3.33315e+07 139075 -12579.4 139068 686834 GPRESSURE: 251006 3.94827e+07 -7.38134e+06 -11235.1 -7.40719e+06 3.31789e+07 184571 3938.56 203366 696739 ENERGY: 251006 51142.2193 19587.7665 5995.8279 94.4964 -34172.9421 47046920.8235 9.2221 0.0000 0.0000 47089577.4136 0.0000 47089577.4136 47089577.4136 0.0000 24515351.4780 24452798.2244 533610.0000 24515351.4780 24452798.2244 BRACKET: 7.63932e-07 2.09433e+08 -1.08456e+12 -1.33837e+11 7.41659e+11 PRESSURE: 251007 5.73503e+07 -1.70433e+07 -41551.1 -1.70433e+07 2.0675e+07 328815 -41542.8 328808 852916 GPRESSURE: 251007 5.73128e+07 -1.69652e+07 -33896.2 -1.69861e+07 2.05384e+07 364086 -22733.1 407955 861650 ENERGY: 251007 58299.3281 20502.9718 6015.9990 95.5894 -34300.4966 50460998.8379 10.7305 0.0000 0.0000 50511622.9601 0.0000 50511622.9601 50511622.9601 0.0000 26292754.3394 26237619.7435 533610.0000 26292754.3394 26237619.7435 BRACKET: 4.72136e-07 1.19692e+08 -1.08456e+12 -1.33837e+11 2.25295e+11 PRESSURE: 251008 5.04328e+07 -6.08013e+06 -8440.08 -6.08013e+06 5.49548e+07 72723.3 -8431.26 72716.8 645990 GPRESSURE: 251008 5.0383e+07 -6.00914e+06 -8450.14 -6.03945e+06 5.47924e+07 121610 9175.28 132583 651147 ENERGY: 251008 46988.3681 19030.9032 5983.6682 93.9769 -34096.3058 67830710.3630 8.3469 0.0000 0.0000 67868719.3204 0.0000 67868719.3204 67868719.3204 0.0000 35344536.0743 35275536.9537 533610.0000 35344536.0743 35275536.9537 BRACKET: 2.91796e-07 2.07791e+07 -4.84512e+11 -1.33837e+11 2.25295e+11 PRESSURE: 251009 4.06642e+07 -9.71997e+06 -19106.6 -9.71996e+06 2.60526e+07 195822 -19098 195815 733301 GPRESSURE: 251009 4.06222e+07 -9.64517e+06 -16292.3 -9.66975e+06 2.59059e+07 238490 -2581.6 264361 744572 ENERGY: 251009 53812.3211 19936.0061 6003.4924 94.8730 -34220.9020 43147991.1093 9.7848 0.0000 0.0000 43193626.6847 0.0000 43193626.6847 43193626.6847 0.0000 22483373.4645 22424238.2565 533610.0000 22483373.4645 22424238.2565 BRACKET: 1.8034e-07 7.318e+06 -1.33837e+11 8.81628e+09 2.25295e+11 PRESSURE: 251010 4.45656e+07 -1.18665e+07 -25553.8 -1.18665e+07 2.31771e+07 239507 -25545.3 239500 771744 GPRESSURE: 251010 4.45254e+07 -1.17904e+07 -21370.2 -1.18139e+07 2.3034e+07 279881 -8584.72 311455 782923 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251010 55501.8707 20152.1976 6008.2631 95.1300 -34250.9635 43829445.2310 10.1409 0.0000 0.0000 43876961.8698 0.0000 43876961.8698 43876961.8698 0.0000 22838146.1576 22780775.7568 533610.0000 22838146.1576 22780775.7568 BRACKET: 1.11456e-07 3.89595e+06 -1.33837e+11 8.81628e+09 9.01161e+10 PRESSURE: 251011 3.9517e+07 -8.69897e+06 -16123.7 -8.69896e+06 2.84133e+07 172332 -16115.2 172326 713399 GPRESSURE: 251011 3.94739e+07 -8.62508e+06 -13956.4 -8.65018e+06 2.82645e+07 216186 314.436 239082 724337 ENERGY: 251011 52783.1501 19802.7212 6000.5549 94.7237 -34202.4953 43910964.7350 9.5679 0.0000 0.0000 43955452.9575 0.0000 43955452.9575 43955452.9575 0.0000 22881249.0911 22820898.3621 533610.0000 22881249.0911 22820898.3621 BRACKET: 6.88837e-08 761826 -4.28092e+10 8.81628e+09 9.01161e+10 PRESSURE: 251012 4.18426e+07 -1.04622e+07 -21312.5 -1.04622e+07 2.48236e+07 211622 -21304 211615 747034 GPRESSURE: 251012 4.18013e+07 -1.03868e+07 -18027.9 -1.0411e+07 2.46783e+07 253474 -4666.97 281383 758371 ENERGY: 251012 54454.1231 20018.5151 6005.3125 94.9689 -34232.3396 43124354.2584 9.9200 0.0000 0.0000 43170704.7585 0.0000 43170704.7585 43170704.7585 0.0000 22471085.8557 22412654.5245 533610.0000 22471085.8557 22412654.5245 BRACKET: 4.25725e-08 706257 8.81628e+09 4.00283e+10 9.01161e+10 PRESSURE: 251013 4.27595e+07 -1.09673e+07 -22829.1 -1.09673e+07 2.41463e+07 221917 -22820.6 221910 756096 GPRESSURE: 251013 4.27186e+07 -1.08917e+07 -19222.9 -1.09156e+07 2.40018e+07 263230 -6080.03 292482 767414 ENERGY: 251013 54852.9715 20069.5529 6006.4389 95.0295 -34239.4346 43283642.7768 10.0041 0.0000 0.0000 43330437.3390 0.0000 43330437.3390 43330437.3390 0.0000 22553956.0460 22495941.5763 533610.0000 22553956.0460 22495941.5763 BRACKET: 2.63112e-08 159733 8.81628e+09 4.00283e+10 5.91841e+10 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 1.677e+08 PRESSURE: 251014 5.89481e+06 4.17778e+06 9218.74 4.17779e+06 5.22349e+06 -7966.88 9230.23 -7973.43 285152 GPRESSURE: 251014 5.91869e+06 4.25874e+06 11292.6 4.16383e+06 5.13967e+06 -6752.71 8719.28 -458.921 304523 ENERGY: 251014 56368.7363 20030.5272 6004.3690 94.7811 -34301.0383 7292643.3970 10.1504 0.0000 0.0000 7340850.9226 0.0000 7340850.9226 7340850.9226 0.0000 3801148.9330 3787627.9100 533610.0000 3801148.9330 3787627.9100 PRESSURE: 251015 968219 983998 10292.3 984011 1.88227e+06 -12792.6 10306.8 -12798.9 255940 GPRESSURE: 251015 982926 992998 13071.5 980807 1.88938e+06 -9599.34 8539.83 -9210.63 274502 ENERGY: 251015 59046.2967 20039.1448 6006.5930 94.5443 -34980.7347 1985526.6939 10.6464 0.0000 0.0000 2035743.1844 0.0000 2035743.1844 2035743.1844 0.0000 1035475.8449 1048934.7480 533610.0000 1035475.8449 1048934.7480 PRESSURE: 251016 319669 82514.7 -23793.9 82533.7 628778 79556.2 -23773.4 79550.6 385741 GPRESSURE: 251016 298009 69367.2 -25505.4 56563.5 633214 111903 -19780.3 51316.7 431097 ENERGY: 251016 67948.9347 20423.3620 6017.6442 94.1039 -35493.6997 854050.6155 12.6880 0.0000 0.0000 913053.6486 0.0000 913053.6486 913053.6486 0.0000 444729.4870 454106.5231 533610.0000 444729.4870 454106.5231 PRESSURE: 251017 8.69908e+07 -5.64714e+07 2.56916e+07 -5.64714e+07 6.49095e+07 -2.45166e+07 2.56916e+07 -2.45166e+07 4.43258e+07 GPRESSURE: 251017 8.71362e+07 -5.65773e+07 2.57335e+07 -5.66041e+07 6.49956e+07 -2.44748e+07 2.58561e+07 -2.46582e+07 4.4306e+07 ENERGY: 251017 101413.9720 21469.8773 6034.6320 93.3440 -35969.1825 99999999.9999 20.9687 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 65408698.4887 65479236.0850 533610.0000 65408698.4887 65479236.0850 BRACKET: 6e-06 1.24728e+08 -1.63854e+11 1.04905e+11 3.50502e+11 PRESSURE: 251018 1.61038e+06 912463 -708082 912487 1.81833e+06 -512275 -708056 -512280 1.45316e+06 GPRESSURE: 251018 1.58132e+06 878312 -704740 852913 1.83475e+06 -483072 -718942 -560291 1.49089e+06 ENERGY: 251018 78037.2915 20844.0762 6025.4699 93.7956 -35754.3436 3125363.2319 15.1903 0.0000 0.0000 3194624.7118 0.0000 3194624.7118 3194624.7118 0.0000 1627290.8933 1635655.1165 533610.0000 1627290.8933 1635655.1165 BRACKET: 3.52786e-06 2.28157e+06 -1.63854e+11 1.04905e+11 2.82742e+11 PRESSURE: 251019 288211 71643.2 13990.4 71659.8 604087 20273.4 14008.6 20267.6 264652 GPRESSURE: 251019 284607 67228.3 10817.2 65178.6 614351 35251.7 21447.9 12651.4 297850 ENERGY: 251019 63986.6346 20221.1709 6013.0117 94.2671 -35331.7407 739815.9948 11.7430 0.0000 0.0000 794811.0814 0.0000 794811.0814 794811.0814 0.0000 385650.0962 398935.7436 533610.0000 385650.0962 398935.7436 BRACKET: 2e-06 1.24093e+06 -1.63854e+11 -3.09687e+10 1.04905e+11 PRESSURE: 251020 340622 153221 12950.4 153236 765069 -873.701 12967.2 -879.68 251927 GPRESSURE: 251020 348282 152433 14890.9 148460 776792 6443.45 11484.2 -2122.43 273247 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251020 61884.6065 20130.3495 6010.2518 94.3710 -35217.4777 867647.7073 11.2611 0.0000 0.0000 920561.0694 0.0000 920561.0694 920561.0694 0.0000 452539.2548 466106.9607 533610.0000 452539.2548 466106.9607 BRACKET: 1.23607e-06 125750 -9.559e+10 -3.09687e+10 1.04905e+11 PRESSURE: 251021 284822 66599.5 10689.4 66617 591300 40441 10708.5 40435.2 287814 GPRESSURE: 251021 272231 59826.3 3864.25 55466.9 599093 61298 23750 26923.8 330119 ENERGY: 251021 65418.2999 20291.0089 6014.7918 94.2040 -35396.1579 744611.1007 12.0799 0.0000 0.0000 801045.3273 0.0000 801045.3273 801045.3273 0.0000 387978.7642 400480.7211 533610.0000 387978.7642 400480.7211 BRACKET: 7.63932e-07 125750 -9.559e+10 -3.09687e+10 1.92734e+10 PRESSURE: 251022 298993 87350.6 13979.9 87366.6 638578 10577.8 13997.6 10571.9 257313 GPRESSURE: 251022 301187 84312.9 13925.3 81588.1 649660 21862.6 16021.3 5721.59 283788 ENERGY: 251022 63152.3844 20183.2859 6011.9314 94.3065 -35289.8265 763876.6849 11.5497 0.0000 0.0000 818040.3162 0.0000 818040.3162 818040.3162 0.0000 398294.6862 411545.0451 533610.0000 398294.6862 411545.0451 BRACKET: 4.72136e-07 23229.2 -6.08232e+10 -3.09687e+10 1.92734e+10 PRESSURE: 251023 285097 67511.9 13413.1 67528.8 594148 27335.6 13431.7 27329.8 271489 GPRESSURE: 251023 276176 62179.8 6871.44 60515.6 603694 45199 26512 17817 311268 ENERGY: 251023 64521.5569 20246.6036 6013.6890 94.2429 -35356.7933 735965.0435 11.8682 0.0000 0.0000 791496.2108 0.0000 791496.2108 791496.2108 0.0000 383577.9249 397045.8745 533610.0000 383577.9249 397045.8745 BRACKET: 2.91796e-07 9549.12 -3.09687e+10 -6.59635e+09 1.92734e+10 PRESSURE: 251024 284312 66463.5 12695.8 66480.6 591378 32105.5 12714.6 32099.8 276853 GPRESSURE: 251024 273197 60599 5199.33 58341.7 600340 51322.3 27207.2 21179.9 318874 ENERGY: 251024 64859.5293 20263.0942 6014.1097 94.2280 -35371.9906 737198.4870 11.9477 0.0000 0.0000 793069.4053 0.0000 793069.4053 793069.4053 0.0000 384181.0811 397470.1158 533610.0000 384181.0811 397470.1158 BRACKET: 1.8034e-07 3314.87 -3.09687e+10 -6.59635e+09 4.97979e+09 PRESSURE: 251025 286008 68696.8 13706.6 68713.6 597086 24541.6 13725 24535.8 268631 GPRESSURE: 251025 279322 63726.8 8623.77 61917.7 606930 41244.6 24384.3 15763.1 305616 ENERGY: 251025 64315.4938 20236.7065 6013.4297 94.2521 -35347.2946 736550.0673 11.8199 0.0000 0.0000 791874.4745 0.0000 791874.4745 791874.4745 0.0000 383908.2556 397289.3298 533610.0000 383908.2556 397289.3298 BRACKET: 1.11456e-07 1573.19 -1.6533e+10 -6.59635e+09 4.97979e+09 PRESSURE: 251026 284698 66993.4 13177.7 67010.5 592816 29121.8 13196.3 29116 273425 GPRESSURE: 251026 274251 61435.2 5609.05 59850.2 602161 47739.2 27957.2 19124 315128 ENERGY: 251026 64649.9864 20252.8330 6013.8496 94.2372 -35362.6218 736124.5520 11.8983 0.0000 0.0000 791784.7348 0.0000 791784.7348 791784.7348 0.0000 383646.3228 397179.9901 533610.0000 383646.3228 397179.9901 BRACKET: 6.88837e-08 378.264 -1.6533e+10 -6.59635e+09 -3.2501e+08 PRESSURE: 251027 285405 67911.7 13537.3 67928.6 595151 26254.2 13555.7 26248.4 270359 GPRESSURE: 251027 277372 62720 7580.92 61000.8 604815 43665.6 25668.3 17020.6 309025 ENERGY: 251027 64442.5939 20242.7966 6013.5899 94.2464 -35353.1746 736063.7799 11.8496 0.0000 0.0000 791515.6817 0.0000 791515.6817 791515.6817 0.0000 383638.4611 397070.5336 533610.0000 383638.4611 397070.5336 BRACKET: 4.25725e-08 288.524 -1.04874e+10 -6.59635e+09 -3.2501e+08 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 2e-06 GRADIENT TOLERANCE: 4.5674e+07 PRESSURE: 251028 283344 76653.2 32235.8 76669.7 302910 -6264.29 32254.6 -6271.4 228514 GPRESSURE: 251028 309560 76126.1 33228.8 75672.9 323181 -8391.73 38735.2 -629.928 244748 ENERGY: 251028 67892.3186 20374.1616 6010.3268 94.0220 -35647.5967 522076.7460 11.9050 0.0000 0.0000 580811.8832 0.0000 580811.8832 580811.8832 0.0000 271589.4610 292496.5836 533610.0000 271589.4610 292496.5836 PRESSURE: 251029 1.28535e+07 2.20153e+07 1.39157e+06 2.20153e+07 4.10848e+07 959767 1.39159e+06 959758 1.28223e+06 GPRESSURE: 251029 1.28717e+07 2.20227e+07 1.38933e+06 2.20354e+07 4.11115e+07 955888 1.40266e+06 964662 1.29641e+06 ENERGY: 251029 72892.6167 20611.7670 6007.1895 93.8087 -35722.1437 35329968.0635 12.0170 0.0000 0.0000 35393863.3188 0.0000 35393863.3188 35393863.3188 0.0000 18406837.2867 18426509.4086 533610.0000 18406837.2867 18426509.4086 BRACKET: 4e-06 3.48131e+07 -4.5674e+11 1.0866e+11 1.23075e+11 PRESSURE: 251030 659130 491020 115040 491037 958319 -20557.7 115059 -20565.3 301078 GPRESSURE: 251030 684538 493657 115388 501891 980889 -23381.6 123893 -13831.5 316983 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251030 69600.8025 20451.9585 6009.1116 93.9392 -35707.9471 1228370.6540 11.9411 0.0000 0.0000 1288830.4598 0.0000 1288830.4598 1288830.4598 0.0000 639509.0992 660803.2378 533610.0000 639509.0992 660803.2378 BRACKET: 2.76393e-06 708019 -4.5674e+11 1.0866e+11 1.22539e+11 PRESSURE: 251031 220458 19790.6 12209.7 19807.2 220879 -1790.89 12228.4 -1797.5 220579 GPRESSURE: 251031 240704 17248.6 13231.1 15930.8 239353 -2271.66 13744.3 1114.28 236857 ENERGY: 251031 66408.9709 20312.9021 6011.5604 94.1064 -35558.5548 424010.4407 11.8771 0.0000 0.0000 481291.3028 0.0000 481291.3028 481291.3028 0.0000 220638.5416 238971.3062 533610.0000 220638.5416 238971.3062 BRACKET: 2e-06 310224 -4.5674e+11 2.75861e+10 1.0866e+11 PRESSURE: 251032 218209 16947.7 11087.8 16964.3 219188 -1432.18 11106.5 -1438.71 221601 GPRESSURE: 251032 237680 14622.4 12264.6 12864.1 237850 -1471.42 11946.3 948.986 237985 ENERGY: 251032 66188.8090 20304.3909 6011.7616 94.1202 -35541.5578 422090.2743 11.8734 0.0000 0.0000 479159.6715 0.0000 479159.6715 479159.6715 0.0000 219665.9906 237838.7756 533610.0000 219665.9906 237838.7756 BRACKET: 1.23607e-06 312356 -4.5674e+11 7.0981e+09 2.75861e+10 PRESSURE: 251033 217308 15029.4 10387.3 15046.1 219483 -1112.44 10405.9 -1118.9 222921 GPRESSURE: 251033 236040 12802 11747.7 10675.4 238104 -676.412 10641.5 732.855 239429 ENERGY: 251033 65995.2273 20297.0341 6011.9430 94.1326 -35525.6263 422496.5931 11.8702 0.0000 0.0000 479381.1740 0.0000 479381.1740 479381.1740 0.0000 219904.0217 237857.8828 533610.0000 219904.0217 237857.8828 BRACKET: 2.34853e-07 2131.63 -1.12054e+10 7.0981e+09 2.75861e+10 PRESSURE: 251034 217735 16132.9 10781.2 16149.6 219093 -1308.79 10799.8 -1315.29 222071 GPRESSURE: 251034 236925 13855.9 12024.6 11952.2 237763 -1172.56 11404 871.38 238501 ENERGY: 251034 66112.7095 20301.4846 6011.8324 94.1250 -35535.4094 422008.0633 11.8721 0.0000 0.0000 479004.6775 0.0000 479004.6775 479004.6775 0.0000 219633.2285 237729.7242 533610.0000 219633.2285 237729.7242 BRACKET: 1.11246e-07 376.496 -1.12054e+10 3.23077e+07 7.0981e+09 NEW SEARCH DIRECTION INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 4.81681e+06 PRESSURE: 251035 200038 9758.65 7571.16 9775.31 200607 -1309.66 7590.36 -1316.4 210346 GPRESSURE: 251035 218970 8542.01 8191.55 6473.69 220390 -1760.12 8287.9 1057.34 226228 ENERGY: 251035 66240.9942 20306.6365 6010.6908 94.0309 -35595.6119 391457.4546 11.8836 0.0000 0.0000 448526.0787 0.0000 448526.0787 448526.0787 0.0000 203663.5961 221862.7364 533610.0000 203663.5961 221862.7364 PRESSURE: 251036 189274 9306.5 5131.65 9323.14 192422 -2081.94 5151.39 -2088.92 200835 GPRESSURE: 251036 207886 8310.01 5316.91 6381.14 212240 -2969.69 6005.34 310.541 216270 ENERGY: 251036 66396.3645 20316.0488 6010.2709 93.9473 -35650.8310 373331.5602 11.9042 0.0000 0.0000 430509.2650 0.0000 430509.2650 430509.2650 0.0000 194176.7099 212131.7417 533610.0000 194176.7099 212131.7417 PRESSURE: 251037 175772 15960.6 -19.6738 15977.2 196710 -7791.92 1.1489 -7799.38 188313 GPRESSURE: 251037 193558 15045 -489.515 12528.7 215718 -9329.2 1291.36 -5793.96 203144 ENERGY: 251037 66792.5401 20345.7730 6011.6591 93.8148 -35749.3094 359570.8100 11.9731 0.0000 0.0000 417077.2607 0.0000 417077.2607 417077.2607 0.0000 186931.8301 204139.9837 533610.0000 186931.8301 204139.9837 PRESSURE: 251038 182607 121021 -45029.2 121038 575631 -126544 -45006.2 -126552 254062 GPRESSURE: 251038 199538 120568 -46047.1 117007 594257 -128224 -43443.1 -125975 268151 ENERGY: 251038 67949.9378 20441.1946 6022.8123 93.6987 -35905.1665 648641.8388 12.2215 0.0000 0.0000 707256.5371 0.0000 707256.5371 707256.5371 0.0000 337433.2281 353981.8970 533610.0000 337433.2281 353981.8970 BRACKET: 5.22949e-06 290179 -1.62501e+10 2.76778e+09 2.33618e+10 PRESSURE: 251039 177082 14437.2 825.706 14453.9 194095 -6504.81 846.385 -6512.21 189364 GPRESSURE: 251039 195001 13505.9 443.392 11187.4 213279 -7970.17 2062.17 -4424.28 204256 ENERGY: 251039 66733.4691 20341.0855 6011.3051 93.8296 -35737.1333 359386.6193 11.9619 0.0000 0.0000 416841.1371 0.0000 416841.1371 416841.1371 0.0000 186846.7904 204178.7529 533610.0000 186846.7904 204178.7529 BRACKET: 1.74316e-06 13668.1 -1.62501e+10 -6.39404e+08 2.76778e+09 PRESSURE: 251040 176819 14710.5 669.867 14727.1 194533 -6733.98 690.574 -6741.39 189144 GPRESSURE: 251040 194714 13782.2 270.67 11429 213684 -8212.87 1920.16 -4667.39 204023 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251040 66744.6530 20341.9688 6011.3691 93.8267 -35739.4919 359362.1899 11.9640 0.0000 0.0000 416826.4795 0.0000 416826.4795 416826.4795 0.0000 186831.9352 204140.4703 533610.0000 186831.9352 204140.4703 BRACKET: 2.30332e-07 250.781 -6.39404e+08 -2.05349e+07 2.76778e+09 PRESSURE: 251041 176710 14828.1 603.422 14844.7 194726 -6832.85 624.141 -6840.26 189054 GPRESSURE: 251041 194594 13901.2 197.135 11532.8 213864 -8317.47 1859.6 -4772.39 203928 ENERGY: 251041 66749.3805 20342.3428 6011.3966 93.8255 -35740.4815 359360.1308 11.9649 0.0000 0.0000 416828.5595 0.0000 416828.5595 416828.5595 0.0000 186829.9979 204128.6295 533610.0000 186829.9979 204128.6295 BRACKET: 6.28482e-08 14.6576 -6.39404e+08 -2.05349e+07 2.44618e+08 PRESSURE: 251042 176808 14722.1 663.246 14738.8 194552 -6743.8 683.954 -6751.22 189135 GPRESSURE: 251042 194702 13794.1 263.339 11439.3 213702 -8223.27 1914.13 -4677.82 204014 ENERGY: 251042 66745.1252 20342.0061 6011.3718 93.8265 -35739.5912 359361.7630 11.9641 0.0000 0.0000 416826.4655 0.0000 416826.4655 416826.4655 0.0000 186831.6272 204139.1732 533610.0000 186831.6272 204139.1732 BRACKET: 1.86093e-08 2.09403 -2.05349e+07 5.85234e+06 2.44618e+08 PRESSURE: 251043 176810 14719.6 664.696 14736.2 194548 -6741.65 685.403 -6749.07 189137 GPRESSURE: 251043 194704 13791.5 264.944 11437 213698 -8220.99 1915.45 -4675.54 204016 ENERGY: 251043 66745.0218 20341.9980 6011.3712 93.8266 -35739.5695 359361.8522 11.9640 0.0000 0.0000 416826.4644 0.0000 416826.4644 416826.4644 0.0000 186831.6924 204139.4549 533610.0000 186831.6924 204139.4549 BRACKET: 1.86093e-09 0.0150737 -2.05349e+07 75855.8 5.85234e+06 NEW SEARCH DIRECTION INITIAL STEP: 2e-06 GRADIENT TOLERANCE: 4.61995e+06 PRESSURE: 251044 162447 7783.07 2197.08 7799.69 167665 -2303.6 2218.21 -2311.94 173891 GPRESSURE: 251044 180129 7127.73 1805.44 5771.19 186813 -3449.82 3193.58 28.9836 187893 ENERGY: 251044 67076.6618 20366.3155 6013.8587 93.7169 -35870.7148 323356.3534 12.0391 0.0000 0.0000 381048.2307 0.0000 381048.2307 381048.2307 0.0000 168000.7220 184945.0328 533610.0000 168000.7220 184945.0328 PRESSURE: 251045 151627 5488.04 2226.97 5504.66 152845 -1098.52 2248.51 -1107.78 162486 GPRESSURE: 251045 168954 5176.86 1769.6 4156.01 172142 -2172.12 3038.98 1095.81 175909 ENERGY: 251045 67462.6030 20397.6429 6020.1160 93.6653 -35997.5590 299776.9468 12.1527 0.0000 0.0000 357765.5676 0.0000 357765.5676 357765.5676 0.0000 155652.5830 172334.8666 533610.0000 155652.5830 172334.8666 PRESSURE: 251046 135838 6472.75 1209.08 6489.39 139226 -2602.86 1231.45 -2613.97 147276 GPRESSURE: 251046 152611 7253.88 586.11 6274.41 159858 -3791.78 1482.78 -1230.07 159945 ENERGY: 251046 68400.5826 20480.8218 6042.3957 93.7419 -36240.7981 271443.7432 12.4956 0.0000 0.0000 330232.9827 0.0000 330232.9827 330232.9827 0.0000 140779.9760 157471.2138 533610.0000 140779.9760 157471.2138 PRESSURE: 251047 153836 65733.8 -664.109 65750.4 211579 -24234.7 -640.08 -24249.5 160264 GPRESSURE: 251047 169782 70019.2 -1756.92 68019.9 237911 -26361.5 -3860.19 -26959 172874 ENERGY: 251047 70969.9770 20738.0355 6102.1584 94.3855 -36695.7442 337964.7887 13.6438 0.0000 0.0000 399187.2447 0.0000 399187.2447 399187.2447 0.0000 175226.4910 193522.6077 533610.0000 175226.4910 193522.6077 BRACKET: 6.01641e-06 68954.3 -1.93862e+10 -8.13452e+09 1.79184e+10 PRESSURE: 251048 132413 8364.97 820.832 8381.61 138714 -3978.56 843.468 -3990.26 144572 GPRESSURE: 251048 149129 9809.41 108.267 8676.72 160432 -5307.4 797.59 -3060.28 157097 ENERGY: 251048 68749.7995 20513.5292 6051.4744 93.8120 -36316.4819 267257.4875 12.6384 0.0000 0.0000 326362.2593 0.0000 326362.2593 326362.2593 0.0000 138566.5342 155552.6150 533610.0000 138566.5342 155552.6150 BRACKET: 4.01094e-06 72825 -8.13452e+09 -3.71596e+09 1.79184e+10 PRESSURE: 251049 131056 9830.44 623.006 9847.09 139407 -4908.7 645.781 -4920.72 143674 GPRESSURE: 251049 147780 11745.8 -153.741 10473.9 161927 -6347.49 403.166 -4289.27 156147 ENERGY: 251049 68941.7761 20531.8517 6056.4295 93.8558 -36355.6384 266289.0984 12.7194 0.0000 0.0000 325570.0926 0.0000 325570.0926 325570.0926 0.0000 138045.6149 155284.5552 533610.0000 138045.6149 155284.5552 BRACKET: 3.3668e-06 73617.2 -3.71596e+09 -9.21556e+08 1.79184e+10 PRESSURE: 251050 130149 11515.3 451.511 11532 140712 -5889.26 474.411 -5901.56 143210 GPRESSURE: 251050 146910 13956.2 -397.805 12509 164138 -7456.28 23.8717 -5585.52 155652 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251050 69120.1484 20549.0838 6060.9728 93.8989 -36390.6513 266274.7691 12.7960 0.0000 0.0000 325721.0177 0.0000 325721.0177 325721.0177 0.0000 138023.6849 155566.4509 533610.0000 138023.6849 155566.4509 BRACKET: 6.39692e-07 792.167 -3.71596e+09 -9.21556e+08 1.98758e+09 PRESSURE: 251051 130726 10335.4 566.583 10352 139754 -5211.21 589.398 -5223.32 143486 GPRESSURE: 251051 147458 12409.4 -231.977 11086.6 162547 -6688.24 282.772 -4688.92 155948 ENERGY: 251051 68999.0885 20537.3670 6057.8968 93.8695 -36367.0250 266189.3861 12.7439 0.0000 0.0000 325523.3267 0.0000 325523.3267 325523.3267 0.0000 137988.7775 155317.5972 533610.0000 137988.7775 155317.5972 BRACKET: 3.03012e-07 197.691 -9.21556e+08 -2.29142e+07 1.98758e+09 PRESSURE: 251052 130662 10445.4 554.917 10462 139835 -5276.03 577.741 -5288.16 143452 GPRESSURE: 251052 147396 12553.8 -248.382 11219.7 162687 -6761.42 257.387 -4774.58 155911 ENERGY: 251052 69011.0853 20538.5240 6058.2031 93.8723 -36369.3920 266179.7809 12.7490 0.0000 0.0000 325524.8228 0.0000 325524.8228 325524.8228 0.0000 137982.8208 155331.3646 533610.0000 137982.8208 155331.3646 BRACKET: 1.18816e-07 46.7658 -9.21556e+08 -2.29142e+07 1.69401e+08 PRESSURE: 251053 130718 10348.4 565.19 10365.1 139763 -5218.91 588.006 -5231.02 143482 GPRESSURE: 251053 147451 12426.5 -233.932 11102.3 162563 -6696.93 279.749 -4699.09 155943 ENERGY: 251053 69000.5188 20537.5049 6057.9333 93.8698 -36367.3077 266188.0349 12.7445 0.0000 0.0000 325523.2986 0.0000 325523.2986 325523.2986 0.0000 137987.9551 155319.1091 533610.0000 137987.9551 155319.1091 BRACKET: 2.04662e-08 1.52421 -2.29142e+07 -67710.5 1.69401e+08 NEW SEARCH DIRECTION INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 4.72127e+06 PRESSURE: 251054 111689 1146.56 704.315 1163.29 107833 60.368 728.779 48.5705 122610 GPRESSURE: 251054 127027 883.866 206.903 322.627 125554 -603.736 793.125 1292.07 134193 ENERGY: 251054 69248.9840 20652.4203 6076.2611 93.9931 -36671.7535 220210.4229 13.3071 0.0000 0.0000 279623.6348 0.0000 279623.6348 279623.6348 0.0000 114044.3154 128924.3004 533610.0000 114044.3154 128924.3004 PRESSURE: 251055 99993.2 434.534 -140.968 451.348 95651 1074.61 -114.856 1063.13 108750 GPRESSURE: 251055 114810 -51.4373 -614.581 -564.782 112602 610.721 -75.2107 2304.16 119850 ENERGY: 251055 69776.9453 20815.2623 6103.1664 94.3534 -36959.5180 196080.6112 14.1070 0.0000 0.0000 255924.9276 0.0000 255924.9276 255924.9276 0.0000 101464.8213 115754.2246 533610.0000 101464.8213 115754.2246 PRESSURE: 251056 83516.9 232.745 -1244.6 249.726 80349.6 1705.2 -1215.19 1694.33 91041.2 GPRESSURE: 251056 98045.6 -430.729 -1687.99 -770.496 96689.6 1477.36 -966.058 2699.45 101745 ENERGY: 251056 71655.4415 21304.8337 6173.6851 95.8412 -37499.8803 164615.9485 16.4191 0.0000 0.0000 226362.2887 0.0000 226362.2887 226362.2887 0.0000 84969.2107 98826.7162 533610.0000 84969.2107 98826.7162 PRESSURE: 251057 66051.1 -441.573 -2616.33 -424.257 67203.8 2907.78 -2580.33 2898.16 75274.9 GPRESSURE: 251057 80055.7 -1075.66 -2776.07 -1047.79 83190.9 3171.75 -2689.16 4519.08 86447.9 ENERGY: 251057 78857.4974 22634.7366 6251.3750 99.0725 -38377.7982 136743.9291 23.8920 0.0000 0.0000 206232.7044 0.0000 206232.7044 206232.7044 0.0000 69509.8938 83231.4793 533610.0000 69509.8938 83231.4793 PRESSURE: 251058 73409.8 -9654.21 -17009.6 -9636.22 88057.6 13885.9 -16960.4 13878.8 121029 GPRESSURE: 251058 84533.1 -5839.1 -18513.9 -14457.9 114667 19814.3 -19036.5 19897.7 141008 ENERGY: 251058 111236.0459 26576.6156 6297.3521 102.2663 -39441.2661 192238.6771 50.2328 0.0000 0.0000 297059.9238 0.0000 297059.9238 297059.9238 0.0000 94165.4746 113402.3947 533610.0000 94165.4746 113402.3947 BRACKET: 2.11532e-05 90827.2 -6.07238e+09 9.56674e+06 1.75613e+10 PRESSURE: 251059 67086.4 -323.994 -2496.6 -306.712 67775.8 2728.59 -2461.26 2718.85 75987.4 GPRESSURE: 251059 81159.9 -993.777 -2631.55 -918.996 83679.7 2941.82 -2502.04 4215.87 87037.3 ENERGY: 251059 77903.5941 22475.5944 6247.4952 98.8370 -38303.3610 137973.9533 22.9737 0.0000 0.0000 206419.0867 0.0000 206419.0867 206419.0867 0.0000 70283.2147 83958.9721 533610.0000 70283.2147 83958.9721 BRACKET: 1.48072e-05 90827.2 -5.37469e+08 9.56674e+06 1.75613e+10 PRESSURE: 251060 66147.5 -429.363 -2604.91 -412.05 67254.8 2888.79 -2568.97 2879.16 75337.6 GPRESSURE: 251060 80156.4 -1067.2 -2762.02 -1036.06 83233 3147.37 -2670.65 4486.95 86497.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251060 78759.5253 22618.5516 6251.0025 99.0496 -38370.4766 136852.5174 23.7984 0.0000 0.0000 206233.9682 0.0000 206233.9682 206233.9682 0.0000 69579.9701 83295.6409 533610.0000 69579.9701 83295.6409 BRACKET: 1.41726e-05 90827.2 -4.54006e+07 9.56674e+06 1.75613e+10 PRESSURE: 251061 66067.7 -439.442 -2614.35 -422.126 67212.6 2904.45 -2578.36 2894.83 75285.6 GPRESSURE: 251061 80073 -1074.18 -2773.64 -1045.77 83198.1 3167.49 -2685.94 4513.46 86456.4 ENERGY: 251061 78840.4088 22631.9162 6251.3104 99.0685 -38376.5272 136762.5922 23.8757 0.0000 0.0000 206232.6446 0.0000 206232.6446 206232.6446 0.0000 69521.9701 83242.5068 533610.0000 69521.9701 83242.5068 BRACKET: 7.05105e-08 1.32358 -4.54006e+07 -4099.03 9.56674e+06 NEW SEARCH DIRECTION INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 300233 PRESSURE: 251062 58467.4 -84.4276 -1069.6 -66.9491 55670.5 1607.05 -1032.98 1597.48 63225.7 GPRESSURE: 251062 71760.8 -742.656 -806.817 275.066 70661.2 2231.88 155.921 1776.35 73678.9 ENERGY: 251062 77196.8884 22580.0806 6252.4532 98.3575 -38922.7912 116333.9816 24.8874 0.0000 0.0000 183563.8576 0.0000 183563.8576 183563.8576 0.0000 59121.1719 72033.6365 533610.0000 59121.1719 72033.6365 PRESSURE: 251063 53485.7 -613.116 -1048.65 -595.475 56527.7 4321.89 -1011.41 4312.37 58814.8 GPRESSURE: 251063 65886.3 -1072.91 -1023.41 12319.1 70066 14239.9 5790.32 4081.29 72991.8 ENERGY: 251063 75934.5997 22579.0587 6253.9070 97.7029 -39370.9001 110705.7280 25.9598 0.0000 0.0000 176226.0560 0.0000 176226.0560 176226.0560 0.0000 56276.0624 69648.0347 533610.0000 56276.0624 69648.0347 PRESSURE: 251064 50291.8 -15392.1 -22360.7 -15374.2 174364 199124 -22322.2 199115 347620 GPRESSURE: 251064 56331.3 1264.5 -26460.6 11520 170232 219389 17876.6 181046 386731 ENERGY: 251064 74623.0053 22718.2435 6253.3168 96.5665 -40089.8810 368668.9677 28.2867 0.0000 0.0000 432298.5055 0.0000 432298.5055 432298.5055 0.0000 190758.6056 204431.5331 533610.0000 190758.6056 204431.5331 BRACKET: 4.17052e-05 256072 -9.88611e+08 2.02226e+08 5.92473e+08 PRESSURE: 251065 54089.2 -504.262 -1013.44 -486.643 55249.8 3346.82 -976.284 3337.29 59000.2 GPRESSURE: 251065 66707.2 -1007.27 -873.323 8421.92 69178.5 10263.9 3813.68 3263.04 71716.6 ENERGY: 251065 76086.2371 22575.9729 6253.7514 97.7902 -39313.3404 110412.4689 25.8077 0.0000 0.0000 176138.6878 0.0000 176138.6878 176138.6878 0.0000 56113.0499 69200.7531 533610.0000 56113.0499 69200.7531 BRACKET: 1.39017e-05 7425.17 -9.88611e+08 -9.7445e+07 2.02226e+08 PRESSURE: 251066 53880.5 -538.565 -1023.28 -520.939 55618.1 3638.04 -986.093 3628.52 58909.5 GPRESSURE: 251066 66431.3 -1028.34 -916.72 9602.3 69426.3 11464 4397.49 3508.28 72053.9 ENERGY: 251066 76033.6587 22576.9161 6253.8084 97.7603 -39333.1117 110449.8288 25.8595 0.0000 0.0000 176104.7200 0.0000 176104.7200 176104.7200 0.0000 56136.0540 69303.8383 533610.0000 56136.0540 69303.8383 BRACKET: 1.92539e-06 121.336 -9.7445e+07 -4.52058e+06 2.02226e+08 PRESSURE: 251067 53840.5 -545.5 -1025.42 -527.872 55697 3698.89 -988.23 3689.36 58895 GPRESSURE: 251067 66377.6 -1032.55 -925.967 9846.94 69480.4 11713.2 4520.18 3559.42 72129.8 ENERGY: 251067 76023.6051 22577.1114 6253.8190 97.7545 -39336.9135 110464.1015 25.8695 0.0000 0.0000 176105.3476 0.0000 176105.3476 176105.3476 0.0000 56144.1751 69329.2736 533610.0000 56144.1751 69329.2736 BRACKET: 7.83684e-07 33.9678 -9.7445e+07 -4.52058e+06 1.44694e+07 PRESSURE: 251068 53870.9 -540.211 -1023.78 -522.584 55636.7 3652.42 -986.596 3642.9 58906 GPRESSURE: 251068 66418.5 -1029.34 -918.901 9660.17 69439 11522.9 4426.47 3520.37 72071.7 ENERGY: 251068 76031.2555 22576.9623 6253.8110 97.7589 -39334.0194 110453.0216 25.8619 0.0000 0.0000 176104.6517 0.0000 176104.6517 176104.6517 0.0000 56137.8767 69309.7362 533610.0000 56137.8767 69309.7362 BRACKET: 1.26856e-07 0.695832 -4.52058e+06 -20110.9 1.44694e+07 NEW SEARCH DIRECTION INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 954955 PRESSURE: 251069 49435 -254.506 -730.294 -236.688 45292.1 979.747 -692.707 970.205 53220.5 GPRESSURE: 251069 61941.3 -783.439 -284.409 -1096.31 59538.2 565.226 369.39 1393.46 62782.9 ENERGY: 251069 73970.1787 22458.2994 6251.4933 96.7973 -39539.3634 96998.0781 26.6014 0.0000 0.0000 160262.0848 0.0000 160262.0848 160262.0848 0.0000 49315.8809 61420.8212 533610.0000 49315.8809 61420.8212 PRESSURE: 251070 45976.7 -151.409 -677.55 -133.399 41876.6 882.008 -639.56 872.446 49512 GPRESSURE: 251070 57993 -794.259 -323.192 -941.354 55908.6 544.627 293.448 1253.31 58651.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251070 72444.1538 22408.1408 6248.5945 95.9386 -40005.4654 90003.5355 27.3897 0.0000 0.0000 151222.2875 0.0000 151222.2875 151222.2875 0.0000 45788.4193 57517.8198 533610.0000 45788.4193 57517.8198 PRESSURE: 251071 41110.7 273.459 -507.192 291.851 37037.4 455.475 -468.396 445.876 44636.3 GPRESSURE: 251071 52454.2 -448.799 -233.281 -751.288 50976.4 -34.0492 367.016 997.487 53450.3 ENERGY: 251071 71214.7849 22484.0407 6245.0069 94.5432 -40627.1872 80631.4723 29.1126 0.0000 0.0000 140071.7735 0.0000 140071.7735 140071.7735 0.0000 40928.1780 52293.6409 533610.0000 40928.1780 52293.6409 PRESSURE: 251072 45732.7 1532.95 -2177.93 1552.1 37817.8 -8708.64 -2137.52 -8718.32 60681.6 GPRESSURE: 251072 56107.6 696.288 -3290.47 1153.2 53065 -10679.1 -3407.49 -5441.27 72399.7 ENERGY: 251072 78002.8491 23070.3605 6242.6358 93.1465 -41556.5896 96266.2283 33.1437 0.0000 0.0000 162151.7744 0.0000 162151.7744 162151.7744 0.0000 48077.3599 60524.1003 533610.0000 48077.3599 60524.1003 BRACKET: 4.36045e-05 22080 -1.0875e+09 -4.31151e+08 3.31305e+09 PRESSURE: 251073 39967.1 487.994 -328.581 506.524 35850.8 85.756 -289.494 76.1433 43998.1 GPRESSURE: 251073 51061.5 39.7017 -196.924 -568.11 49878 -439.283 612.168 260.75 52942.5 ENERGY: 251073 71469.7885 22553.7719 6244.2482 94.1483 -40758.3689 78861.1834 29.7846 0.0000 0.0000 138494.5558 0.0000 138494.5558 138494.5558 0.0000 39938.6477 51293.9763 533610.0000 39938.6477 51293.9763 BRACKET: 2.90696e-05 23657.2 -4.31151e+08 -2.09551e+08 3.31305e+09 PRESSURE: 251074 39533.9 573.054 -159.445 591.647 35436.3 -141.654 -120.226 -151.273 43920.5 GPRESSURE: 251074 50629 -166.105 7.27746 -462.103 49400 -661.861 635.404 526.31 52763.9 ENERGY: 251074 71719.5861 22591.2088 6243.9662 93.9895 -40873.9527 78362.0578 30.0969 0.0000 0.0000 138166.9527 0.0000 138166.9527 138166.9527 0.0000 39630.2666 50930.9505 533610.0000 39630.2666 50930.9505 BRACKET: 2.38066e-05 23984.8 -2.09551e+08 -5.72062e+07 3.31305e+09 PRESSURE: 251075 39242 647.165 1.6043 665.815 35131.9 -414.887 40.9419 -424.512 44052.4 GPRESSURE: 251075 50284.3 -141.206 130.512 -398.298 49172.6 -971.508 721.188 418.796 52904.7 ENERGY: 251075 72018.1413 22627.8349 6243.7407 93.8575 -40973.2263 78162.5017 30.3825 0.0000 0.0000 138203.2323 0.0000 138203.2323 138203.2323 0.0000 39475.4279 50787.2055 533610.0000 39475.4279 50787.2055 BRACKET: 4.52326e-06 327.603 -2.09551e+08 -5.72062e+07 9.31331e+07 PRESSURE: 251076 39410.1 603.011 -99.805 621.626 35311.2 -239.786 -60.5403 -249.408 43949.5 GPRESSURE: 251076 50486.9 -161.445 54.7809 -435.699 49301.5 -772.72 665.755 498.641 52792.2 ENERGY: 251076 71826.4236 22605.0165 6243.8762 93.9374 -40913.8436 78257.3681 30.2066 0.0000 0.0000 138142.9848 0.0000 138142.9848 138142.9848 0.0000 39556.9018 50860.2038 533610.0000 39556.9018 50860.2038 BRACKET: 2.1426e-06 60.2475 -5.72062e+07 -623566 9.31331e+07 NEW SEARCH DIRECTION INITIAL STEP: 3.2e-05 GRADIENT TOLERANCE: 80489.6 PRESSURE: 251077 36642.4 370.841 -663.319 389.745 31759.3 340.87 -624.278 331.177 38717.6 GPRESSURE: 251077 47053.3 -492.022 -140.955 -839.762 44929.6 628.436 31.1228 1066.43 47277.7 ENERGY: 251077 66898.2534 22212.8806 6234.4575 92.3038 -41294.0120 69787.3287 29.9087 0.0000 0.0000 123961.1207 0.0000 123961.1207 123961.1207 0.0000 35706.4183 46420.2285 533610.0000 35706.4183 46420.2285 PRESSURE: 251078 35393.8 531.339 -654.329 550.533 30086.8 431.919 -615.511 422.155 36501.9 GPRESSURE: 251078 45183.1 -411.576 -59.0303 -674.483 42579.3 876.898 -9.2733 1220.81 44643.2 ENERGY: 251078 62567.7455 21860.5313 6225.1807 90.8632 -41638.3093 65530.1720 29.6862 0.0000 0.0000 114665.8696 0.0000 114665.8696 114665.8696 0.0000 33994.1273 44135.1753 533610.0000 33994.1273 44135.1753 PRESSURE: 251079 36325.7 1983.59 42.1652 2003.36 28771.7 992.791 80.5365 982.884 33884.7 GPRESSURE: 251079 45163.3 1200.43 780.532 837.661 40251.8 1529.96 783.14 1978.94 41510.7 ENERGY: 251079 55841.6458 21264.8774 6207.0956 88.5526 -42270.1208 62069.2327 29.4676 0.0000 0.0000 103230.7509 0.0000 103230.7509 103230.7509 0.0000 32994.0426 42308.6127 533610.0000 32994.0426 42308.6127 PRESSURE: 251080 352202 -52887.6 252111 -52866.6 64644.6 -36762.1 252149 -36772.3 235108 GPRESSURE: 251080 363355 -47645.4 253643 -54395.6 75223.9 -37330 257253 -31508.3 244143 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251080 50769.8258 20471.4039 6171.5143 86.0955 -43422.9286 414327.1644 29.9357 0.0000 0.0000 448433.0110 0.0000 448433.0110 448433.0110 0.0000 217318.2560 227573.9995 533610.0000 217318.2560 227573.9995 BRACKET: 0.000166846 345202 -2.913e+08 -9.00527e+07 1.98964e+09 PRESSURE: 251081 37777.4 2682.43 864.609 2702.32 28828.4 1345.66 902.891 1335.73 33881.2 GPRESSURE: 251081 46559.6 2170.31 1641.29 1582.13 40217.6 1887.97 1695.72 2479.14 41449.7 ENERGY: 251081 54821.7530 21161.9660 6203.5503 88.1799 -42391.0372 62790.2650 29.4601 0.0000 0.0000 102704.1371 0.0000 102704.1371 102704.1371 0.0000 33495.6590 42742.3234 533610.0000 33495.6590 42742.3234 BRACKET: 0.000111231 345729 -9.00527e+07 2.4513e+06 1.98964e+09 PRESSURE: 251082 37588.9 2601.16 755.337 2621.04 28816.2 1302.88 793.628 1292.95 33864.6 GPRESSURE: 251082 46371.9 2052.72 1528.03 1495.08 40211.4 1844.81 1574.91 2416.8 41438.1 ENERGY: 251082 54918.7335 21172.0222 6203.9039 88.2159 -42379.0055 62674.4274 29.4603 0.0000 0.0000 102707.7577 0.0000 102707.7577 102707.7577 0.0000 33423.2298 42673.8024 533610.0000 33423.2298 42673.8024 BRACKET: 0.00010122 345729 -8.86775e+06 2.4513e+06 1.98964e+09 PRESSURE: 251083 37735.9 2664.73 840.513 2684.61 28825.6 1336.31 878.797 1326.37 33877.2 GPRESSURE: 251083 46518.2 2144.58 1616.33 1563.15 40216.1 1878.54 1669.08 2465.47 41446.8 ENERGY: 251083 54842.4889 21164.1215 6203.6263 88.1876 -42388.4537 62764.4176 29.4601 0.0000 0.0000 102703.8484 0.0000 102703.8484 102703.8484 0.0000 33479.5940 42727.0336 533610.0000 33479.5940 42727.0336 BRACKET: 1.11231e-06 3.90935 -8.86775e+06 -27670.4 2.4513e+06 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 193410 PRESSURE: 251084 31202.5 1159.83 -755.213 1180.38 27672.3 761.897 -717.425 751.72 30957.2 GPRESSURE: 251084 38641 -74.949 -47.8011 -134.624 37504.8 1158.3 36.2571 1399.5 38061.6 ENERGY: 251084 48078.4856 20462.7629 6181.4640 85.7846 -43123.5772 54329.2045 29.3715 0.0000 0.0000 86043.4958 0.0000 86043.4958 86043.4958 0.0000 29943.9624 38069.1243 533610.0000 29943.9624 38069.1243 PRESSURE: 251085 29858.5 1354.12 -189.07 1375.33 27966.1 949.05 -151.777 938.633 30607.6 GPRESSURE: 251085 36640.6 27.1511 806.878 -25.8168 36816.9 1146.09 1005.89 1280.67 37782.1 ENERGY: 251085 43972.7445 19984.6733 6157.6685 83.9287 -43771.4900 52400.7073 29.6178 0.0000 0.0000 78857.8501 0.0000 78857.8501 78857.8501 0.0000 29477.4183 37079.8441 533610.0000 29477.4183 37079.8441 PRESSURE: 251086 495910 -4886.31 963802 -4863.78 34821.3 -10522.5 963838 -10533.4 2.01841e+06 GPRESSURE: 251086 505896 -8341.91 969660 -6312.1 42778.2 -10976.9 972325 -14769.3 2.03393e+06 ENERGY: 251086 44349.6383 19422.6950 6103.2078 81.8306 -44888.4759 1626263.1544 31.1154 0.0000 0.0000 1651363.1655 0.0000 1651363.1655 1651363.1655 0.0000 849715.2671 860867.7785 533610.0000 849715.2671 860867.7785 BRACKET: 8.51672e-05 1.57251e+06 -3.65085e+08 -1.04954e+08 3.6099e+09 PRESSURE: 251087 29790.1 1380.53 236.567 1401.88 28189.3 919.023 273.762 908.558 31402.3 GPRESSURE: 251087 36529.1 0.0255755 1360.49 -34.4254 36889.5 1057.26 1657.65 1108.73 38767.7 ENERGY: 251087 43401.9131 19922.3491 6152.6316 83.6213 -43894.0579 52871.1421 29.7073 0.0000 0.0000 78567.3067 0.0000 78567.3067 78567.3067 0.0000 29793.9071 37395.4302 533610.0000 29793.9071 37395.4302 BRACKET: 5.67781e-05 1.5728e+06 -1.04954e+08 1.34936e+07 3.6099e+09 PRESSURE: 251088 29791.2 1379 178.473 1400.33 28162.4 924.965 215.677 914.504 31285.1 GPRESSURE: 251088 36531.3 5.61539 1286.56 -31.6546 36877.4 1070.31 1570.13 1133.39 38624.3 ENERGY: 251088 43456.5855 19929.5083 6153.1619 83.6524 -43881.3687 52792.7691 29.6973 0.0000 0.0000 78564.0059 0.0000 78564.0059 78564.0059 0.0000 29746.2233 37344.3248 533610.0000 29746.2233 37344.3248 BRACKET: 5.67781e-06 293.844 -1.04954e+08 -2.18579e+06 1.34936e+07 PRESSURE: 251089 29790.9 1379.24 186.429 1400.57 28166.2 924.176 223.632 913.715 31301 GPRESSURE: 251089 36530.8 4.87581 1296.71 -32.0126 36879 1068.54 1582.13 1130.03 38643.9 ENERGY: 251089 43448.8080 19928.5068 6153.0873 83.6480 -43883.1571 52803.3217 29.6987 0.0000 0.0000 78563.9135 0.0000 78563.9135 78563.9135 0.0000 29752.6995 37351.2244 533610.0000 29752.6995 37351.2244 BRACKET: 5.92391e-07 3.39316 -2.18579e+06 -32129.7 1.34936e+07 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 91723.5 PRESSURE: 251090 27807 1154.04 -722.424 1176.05 24963.4 444.68 -685.689 433.884 27289.8 GPRESSURE: 251090 33785.1 -54.777 310.594 -143.043 32526.2 803.975 306.951 889.375 33666.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251090 37499.1037 19393.5538 6126.0157 81.5938 -44542.4717 45598.3270 30.1014 0.0000 0.0000 64186.2238 0.0000 64186.2238 64186.2238 0.0000 26686.7619 33325.9414 533610.0000 26686.7619 33325.9414 PRESSURE: 251091 26637.5 1271.71 -620.543 1294.4 26399.1 994.296 -584.277 983.164 26215.4 GPRESSURE: 251091 32180.9 320.513 539.697 45.6985 33336.1 1537.15 410.606 1553.39 32230.2 ENERGY: 251091 33540.9146 18956.7729 6096.9986 79.9217 -45151.0094 44216.7721 30.7518 0.0000 0.0000 57771.1224 0.0000 57771.1224 57771.1224 0.0000 26417.3222 32582.3643 533610.0000 26417.3222 32582.3643 PRESSURE: 251092 51979.8 -522079 -313306 -522055 1.49805e+07 9.02647e+06 -313270 9.02646e+06 5.47604e+06 GPRESSURE: 251092 51581.7 -514169 -308746 -520723 1.49884e+07 9.02775e+06 -312622 9.03089e+06 5.48405e+06 ENERGY: 251092 32429.9463 18545.9719 6038.4712 77.9100 -46217.1852 13113598.8949 32.7960 0.0000 0.0000 13124506.8050 0.0000 13124506.8050 13124506.8050 0.0000 6836187.0752 6841329.8763 533610.0000 6836187.0752 6841329.8763 BRACKET: 0.000112053 1.30667e+07 -2.48998e+08 -2.87574e+07 2.89589e+09 PRESSURE: 251093 26567 1431.56 -514.883 1454.4 28244.8 1752.09 -478.71 1740.89 26319 GPRESSURE: 251093 31961.7 677.728 724.783 191.528 35247.6 2427.93 493.522 2428.06 32342 ENERGY: 251093 32983.0978 18892.7982 6091.0516 79.6369 -45269.3263 45300.3857 30.9117 0.0000 0.0000 58108.5555 0.0000 58108.5555 58108.5555 0.0000 27043.6311 33183.7505 533610.0000 27043.6311 33183.7505 BRACKET: 4.48211e-05 6415.1 -2.48998e+08 -2.87574e+07 1.37922e+08 PRESSURE: 251094 26614.9 1294.65 -605.148 1317.37 26659.7 1099.27 -568.9 1088.13 26215.6 GPRESSURE: 251094 32134.6 372.517 567.121 67.5348 33598.3 1661.65 423.162 1674.86 32227.8 ENERGY: 251094 33425.8782 18943.6008 6095.8441 79.8650 -45174.1069 44344.7382 30.7822 0.0000 0.0000 57746.6016 0.0000 57746.6016 57746.6016 0.0000 26496.7188 32653.5735 533610.0000 26496.7188 32653.5735 BRACKET: 7.47019e-06 361.954 -2.87574e+07 -4.48616e+06 1.37922e+08 PRESSURE: 251095 26606.6 1305.13 -598.161 1327.86 26779 1147.64 -561.92 1136.49 26218 GPRESSURE: 251095 32115.9 396.128 579.492 77.3494 33719.7 1718.84 428.787 1730.79 32229.6 ENERGY: 251095 33379.1448 18938.2532 6095.3657 79.8417 -45183.6617 44407.4392 30.7948 0.0000 0.0000 57747.1777 0.0000 57747.1777 57747.1777 0.0000 26534.5438 32688.4136 533610.0000 26534.5438 32688.4136 BRACKET: 2.05465e-06 24.5208 -2.87574e+07 -4.48616e+06 6.5012e+06 PRESSURE: 251096 26611.4 1298.89 -602.316 1321.62 26708 1118.84 -566.07 1107.69 26216.4 GPRESSURE: 251096 32126.9 382.089 572.141 71.5221 33647.4 1684.8 425.448 1697.49 32228.3 ENERGY: 251096 33406.5563 18941.3897 6095.6470 79.8554 -45178.0450 44369.8488 30.7874 0.0000 0.0000 57746.0395 0.0000 57746.0395 57746.0395 0.0000 26511.9382 32667.5329 533610.0000 26511.9382 32667.5329 BRACKET: 6.01727e-07 1.13816 -4.48616e+06 -28510.6 6.5012e+06 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 52019.5 PRESSURE: 251097 25594.2 1002.14 -733.246 1025.46 23871.3 0.942463 -697.4 -10.5737 24904.9 GPRESSURE: 251097 30807.5 60.01 333.705 -55.8268 29933.7 464.482 301.37 495.389 30281.1 ENERGY: 251097 29159.4965 18513.5367 6070.8484 78.3049 -45696.7980 40141.9619 31.3745 0.0000 0.0000 48298.7249 0.0000 48298.7249 48298.7249 0.0000 24790.1160 30340.7746 533610.0000 24790.1160 30340.7746 PRESSURE: 251098 25438.2 1167.44 -771.221 1191.35 23641.4 -235.995 -735.773 -247.88 24258.9 GPRESSURE: 251098 30429.3 437.512 164.569 333.804 29231.6 157.993 358.66 296.049 29124.4 ENERGY: 251098 25913.0472 18218.1948 6046.0002 77.0237 -46208.1124 38795.0687 32.0890 0.0000 0.0000 42873.3112 0.0000 42873.3112 42873.3112 0.0000 24446.1387 29595.1047 533610.0000 24446.1387 29595.1047 PRESSURE: 251099 42698.3 -2864.96 1323.42 -2839.86 29985.1 -1778.1 1345.77 -1787.65 25521.8 GPRESSURE: 251099 66377.5 3640.11 -12999.5 -8745.9 34377.5 2901.22 5357.8 -140.892 27740.5 ENERGY: 251099 23088.8744 17736.1973 5999.3568 75.3427 -47211.5445 54153.8757 33.8997 0.0000 0.0000 53876.0021 0.0000 53876.0021 53876.0021 0.0000 32735.0386 42831.8279 533610.0000 32735.0386 42831.8279 BRACKET: 0.000106315 11002.7 -1.88906e+08 -1.07995e+08 -1.69461e+08 TCL: membrane dimensions at step 100: {17.1878933188 -17.3480139066} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4594 4633 4636 4648 4660 4663 4669 4726 4747 4768 4828 4840 4882 4900 4915 4936 4975 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5908 9849 9852 9858 9888 9918 9999 10014 10035 10041 10050 10056 10062 10074 10077 10161 10185 10200 10275 10293 10326 10347 10401 10416 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14925 14928 14958 14982 15015 15024 15027 15030 15042 15060 15138 15204 15222 15240 15252 15294 15330 15345 15372 15492 15507 15555 15633 15636 15693 15726 15804 16110 18949 18952 18979 19003 19015 19018 19051 19075 19093 19114 19117 19120 19126 19129 19132 19222 19261 19318 19360 19375 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 30945 32708 32792 32819 34633 34717 34744 34795 36558 36642 36669 36720 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4591 4603 4654 4681 4696 4717 4738 4750 4771 4777 4786 4795 4807 4819 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5254 5311 5395 5404 5425 5434 5548 5632 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10104 10113 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10617 10653 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15168 15180 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15702 15711 15825 15876 18958 18964 18982 18994 18997 19021 19090 19141 19156 19165 19177 19204 19216 19234 19240 19249 19288 19291 19357 19399 19411 19477 19516 19666 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30891 30969 32717 32738 32765 32801 32807 32810 32816 32894 34642 34663 34690 34726 34732 34735 34741 34819 36567 36588 36615 36651 36657 36660 36666 36744 TCL: Reassign waters to push at step: 100 PRESSURE: 251100 26072 1535.71 -558.207 1559.87 23821.4 -220.957 -535.222 -229.919 24203.1 GPRESSURE: 251100 31600 1049.9 -174.513 1154.64 29367.7 -154.257 944.243 396.31 28625.1 Info: Initial time: 64 CPUs 0.0564801 s/step 0.326853 days/ns 80750 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251100 24910.5152 18109.6983 6035.9609 76.5803 -46418.5335 39113.5773 32.4189 0.0000 0.0000 41860.2173 0.0000 41860.2173 41860.2173 0.0000 24698.8460 29864.3006 533610.0000 24698.8460 29864.3006 BRACKET: 7.08767e-05 12015.8 -1.07995e+08 -1.64175e+07 -1.69461e+08 PRESSURE: 251101 26763.2 1844.3 -280.972 1868.55 23974.4 -152.839 -246.071 -165.08 24389.4 GPRESSURE: 251101 32994.6 1578.03 -517.012 1833.43 29567.7 -372.635 1607.57 548.189 28462.7 ENERGY: 251101 24579.1886 18068.4173 6032.1151 76.4218 -46500.1078 39661.7688 32.5525 0.0000 0.0000 41950.3564 0.0000 41950.3564 41950.3564 0.0000 25042.3278 30341.6543 533610.0000 25042.3278 30341.6543 BRACKET: 2.01729e-05 1013.09 -1.07995e+08 -1.64175e+07 5.28288e+07 PRESSURE: 251102 26209.6 1602.08 -503.762 1626.26 23855.8 -207.552 -468.814 -219.75 24291 GPRESSURE: 251102 31873.8 1160.92 -242.648 1301.27 29409.5 -202.399 1087.77 423.918 28638.7 ENERGY: 251102 24823.5457 18099.1990 6034.9844 76.5395 -46439.1929 39219.8489 32.4524 0.0000 0.0000 41847.3771 0.0000 41847.3771 41847.3771 0.0000 24785.4370 29974.0027 533610.0000 24785.4370 29974.0027 BRACKET: 5.63376e-06 102.979 -1.64175e+07 -1.33126e+06 5.28288e+07 PRESSURE: 251103 26254.4 1623.1 -485.871 1647.29 23866.5 -203.095 -450.927 -215.297 24298.6 GPRESSURE: 251103 31963.6 1196.34 -264.819 1347.63 29423 -217.458 1130.47 434.044 28622.8 ENERGY: 251103 24798.2937 18096.1084 6034.6968 76.5275 -46445.2861 39255.0075 32.4623 0.0000 0.0000 41847.8101 0.0000 41847.8101 41847.8101 0.0000 24806.5040 30003.1093 533610.0000 24806.5040 30003.1093 BRACKET: 1.8473e-06 12.8403 -1.64175e+07 -1.33126e+06 3.41501e+06 PRESSURE: 251104 26222 1607.94 -498.805 1632.12 23858.8 -206.318 -463.857 -218.516 24293.1 GPRESSURE: 251104 31898.7 1170.78 -248.8 1314.2 29413.3 -206.605 1099.62 426.726 28634.2 ENERGY: 251104 24816.4066 18098.3272 6034.9033 76.5361 -46440.9115 39229.5801 32.4552 0.0000 0.0000 41847.2971 0.0000 41847.2971 41847.2971 0.0000 24791.2845 29982.0582 533610.0000 24791.2845 29982.0582 BRACKET: 4.20717e-07 0.513003 -1.33126e+06 -6773.14 3.41501e+06 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 70046.1 PRESSURE: 251105 22968.8 708.694 -719.981 733.577 22911 -627.407 -685.507 -640.141 23405.5 GPRESSURE: 251105 27502 14.9368 156.069 -114.329 27869.7 -124.574 257.792 -103.508 27746.5 ENERGY: 251105 21703.0319 17666.4054 6007.4691 75.3117 -47018.8061 35335.9870 33.4213 0.0000 0.0000 33802.8203 0.0000 33802.8203 33802.8203 0.0000 23095.0824 27706.0968 533610.0000 23095.0824 27706.0968 PRESSURE: 251106 21923.5 823.434 -632.005 849.015 22436.7 -710.7 -598.005 -723.969 22916.5 GPRESSURE: 251106 26374.4 150.797 181.222 -10.9567 27142.6 -217.433 282.213 -160.195 26912.6 ENERGY: 251106 19998.8400 17320.4352 5982.3856 74.4724 -47628.2736 33718.2299 34.5341 0.0000 0.0000 29500.6237 0.0000 29500.6237 29500.6237 0.0000 22425.5448 26809.8532 533610.0000 22425.5448 26809.8532 PRESSURE: 251107 20117.8 1273.79 47.2866 1300.77 22127.8 -64.9768 80.3392 -79.3167 22487.2 GPRESSURE: 251107 25026.1 438.367 914.002 400.612 26827.1 567.428 897.835 740.5 26167 ENERGY: 251107 20633.1738 16892.7239 5944.1277 73.9996 -48857.1616 32360.6186 37.1997 0.0000 0.0000 27084.6819 0.0000 27084.6819 27084.6819 0.0000 21577.5893 26006.7671 533610.0000 21577.5893 26006.7671 PRESSURE: 251108 1.50429e+07 9.04039e+06 -7.10472e+06 9.04042e+06 5.51879e+06 -4.24498e+06 -7.10469e+06 -4.245e+06 3.45927e+06 GPRESSURE: 251108 1.50469e+07 8.9802e+06 -7.1125e+06 9.06629e+06 5.53591e+06 -4.21837e+06 -7.10603e+06 -4.21953e+06 3.46254e+06 ENERGY: 251108 37656.5359 16970.6983 5929.7319 78.0937 -50991.0828 15362496.2333 44.2909 0.0000 0.0000 15372184.5012 0.0000 15372184.5012 15372184.5012 0.0000 8006994.4874 8015131.7543 533610.0000 8006994.4874 8015131.7543 BRACKET: 0.000149954 1.53451e+07 -1.33537e+08 5.64667e+07 3.90111e+09 PRESSURE: 251109 20538 1098.89 -250.515 1125.49 22007.4 -416.267 -217.207 -430.318 22447 GPRESSURE: 251109 25228.2 339.235 567.685 224.603 26617.6 152.907 581.857 299.371 26126.5 ENERGY: 251109 19944.0201 16974.1365 5952.5611 73.9659 -48530.8408 32333.4167 36.4238 0.0000 0.0000 26783.6833 0.0000 26783.6833 26783.6833 0.0000 21664.1321 25990.7748 533610.0000 21664.1321 25990.7748 BRACKET: 4.99847e-05 2716.94 -1.33537e+08 -8.61261e+06 5.64667e+07 PRESSURE: 251110 20473.5 1119.15 -215.937 1145.8 22009.5 -378.476 -182.664 -392.568 22441.2 GPRESSURE: 251110 25189 350.432 606.811 244.005 26626.4 198.441 616.284 348.776 26115.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251110 20016.9717 16961.3234 5951.2996 73.9634 -48576.5295 32311.4481 36.5292 0.0000 0.0000 26775.0058 0.0000 26775.0058 26775.0058 0.0000 21641.4292 25976.9883 533610.0000 21641.4292 25976.9883 BRACKET: 1.34659e-05 309.676 -8.61261e+06 -607434 5.64667e+07 PRESSURE: 251111 20434.4 1132.24 -193.517 1158.93 22012.9 -353.495 -160.267 -367.611 22439.2 GPRESSURE: 251111 25166.3 357.691 632.363 256.702 26634.8 228.387 638.971 381.075 26111 ENERGY: 251111 20065.8285 16953.6299 5950.5328 73.9631 -48604.7617 32301.4625 36.5948 0.0000 0.0000 26777.2498 0.0000 26777.2498 26777.2498 0.0000 21628.8162 25970.6782 533610.0000 21628.8162 25970.6782 BRACKET: 3.03202e-06 8.67748 -8.61261e+06 -607434 4.49008e+06 PRESSURE: 251112 20468.8 1120.69 -213.302 1147.34 22009.8 -375.561 -180.033 -389.656 22440.9 GPRESSURE: 251112 25186.3 351.284 609.806 245.492 26627.3 201.942 618.935 352.56 26114.9 ENERGY: 251112 20022.6581 16960.3949 5951.2074 73.9633 -48579.9035 32310.1064 36.5370 0.0000 0.0000 26774.9637 0.0000 26774.9637 26774.9637 0.0000 21639.8611 25976.1406 533610.0000 21639.8611 25976.1406 BRACKET: 1.15932e-06 2.2861 -607434 -4642.86 4.49008e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.000128 GRADIENT TOLERANCE: 28739 PRESSURE: 251113 18977.5 465.157 -128.086 492.875 19330.6 -461.844 -95.7699 -477.81 20010 GPRESSURE: 251113 23198.8 -408.858 455.61 -393.491 23250.2 96.793 380.064 257.901 23140.1 ENERGY: 251113 17099.8279 16444.4901 5925.2359 73.3963 -49450.3717 27500.1416 38.5597 0.0000 0.0000 17631.2798 0.0000 17631.2798 17631.2798 0.0000 19439.3490 23196.3488 533610.0000 19439.3490 23196.3488 PRESSURE: 251114 19701.6 -3349.14 -868.381 -3320.37 27691.8 1359.67 -837.019 1341.83 19331.7 GPRESSURE: 251114 23542.8 -4514.87 -380.63 -3431.23 32412.8 1795.33 -410.025 2359.33 22286.2 ENERGY: 251114 16917.4693 16077.5393 5907.9744 73.6052 -50255.9938 32874.2783 40.8586 0.0000 0.0000 21635.7313 0.0000 21635.7313 21635.7313 0.0000 22241.6957 26080.6073 533610.0000 22241.6957 26080.6073 BRACKET: 0.00013871 9143.68 -2.8739e+08 -7.2266e+07 4.98206e+08 PRESSURE: 251115 18713.7 379.571 -116.444 407.583 19286.3 -393.679 -84.3927 -410.166 19695.9 GPRESSURE: 251115 22859.5 -485.791 414.322 -435.24 23157.1 158.854 333.476 348.711 22742 ENERGY: 251115 16775.8642 16327.1049 5919.5607 73.3769 -49679.9079 27043.6808 39.1709 0.0000 0.0000 16498.8505 0.0000 16498.8505 16498.8505 0.0000 19231.9634 22919.5604 533610.0000 19231.9634 22919.5604 BRACKET: 6.93552e-05 5136.88 -7.2266e+07 -4.31001e+07 4.98206e+08 PRESSURE: 251116 18630.4 316.458 -121.86 344.583 19396.8 -349.001 -89.911 -365.687 19587.3 GPRESSURE: 251116 22752.8 -546.537 391.734 -474.008 23266.3 199.745 309.626 405.562 22609 ENERGY: 251116 16708.2976 16284.9145 5917.5612 73.3854 -49766.9413 26981.4499 39.4115 0.0000 0.0000 16238.0787 0.0000 16238.0787 16238.0787 0.0000 19204.8320 22876.0474 533610.0000 19204.8320 22876.0474 BRACKET: 5.00788e-05 5397.65 -4.31001e+07 -2.6477e+07 4.98206e+08 PRESSURE: 251117 18590.1 263.28 -129.486 291.471 19518 -313.19 -97.5953 -329.991 19528.6 GPRESSURE: 251117 22700.1 -599.335 375.196 -509.726 23393 232.601 292.669 449.711 22538.3 ENERGY: 251117 16683.6337 16261.3681 5916.4552 73.3943 -49816.7832 26992.8843 39.5515 0.0000 0.0000 16150.5038 0.0000 16150.5038 16150.5038 0.0000 19212.2576 22877.1200 533610.0000 19212.2576 22877.1200 BRACKET: 4.26706e-05 5485.23 -2.6477e+07 -1.41524e+07 4.98206e+08 PRESSURE: 251118 18560.9 199.376 -140.351 227.625 19676.9 -271.803 -108.513 -288.708 19478.9 GPRESSURE: 251118 22659.9 -663.977 357.013 -554.845 23562 270.64 274.381 499.696 22478.8 ENERGY: 251118 16670.2947 16240.6591 5915.4882 73.4048 -49861.4569 27043.3016 39.6784 0.0000 0.0000 16121.3698 0.0000 16121.3698 16121.3698 0.0000 19238.8742 22900.2371 533610.0000 19238.8742 22900.2371 BRACKET: 3.84035e-05 5514.36 -1.41524e+07 -566851 4.98206e+08 PRESSURE: 251119 18542.1 123.952 -154.406 152.254 19871.9 -224.776 -122.616 -241.774 19437 GPRESSURE: 251119 22631.3 -741.371 337.014 -610.06 23771.4 313.938 254.591 555.575 22429.1 ENERGY: 251119 16665.4275 16222.4209 5914.6410 73.4162 -49901.5247 27130.1608 39.7933 0.0000 0.0000 16144.3350 0.0000 16144.3350 16144.3350 0.0000 19283.6642 22943.9310 533610.0000 19283.6642 22943.9310 BRACKET: 7.29667e-06 29.134 -1.41524e+07 -566851 1.43399e+07 PRESSURE: 251120 18558.6 192.686 -141.556 220.941 19693.9 -267.558 -109.723 -284.472 19474.6 GPRESSURE: 251120 22656.7 -670.799 355.185 -559.67 23580.3 274.546 272.56 504.775 22473.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251120 16669.5043 16238.8181 5915.4025 73.4058 -49865.4700 27050.0580 39.6899 0.0000 0.0000 16121.4086 0.0000 16121.4086 16121.4086 0.0000 19242.3827 22903.5439 533610.0000 19242.3827 22903.5439 BRACKET: 4.18598e-06 29.134 -1.41524e+07 -566851 798040 PRESSURE: 251121 18559.9 196.605 -140.849 224.856 19683.9 -270.043 -109.014 -286.952 19477.1 GPRESSURE: 251121 22658.6 -666.802 356.254 -556.842 23569.6 272.259 273.625 501.802 22476.7 ENERGY: 251121 16669.9566 16239.8903 5915.4524 73.4052 -49863.1320 27046.0729 39.6832 0.0000 0.0000 16121.3287 0.0000 16121.3287 16121.3287 0.0000 19240.3143 22901.5905 533610.0000 19240.3143 22901.5905 BRACKET: 3.45632e-07 0.0799326 -566851 -344.841 798040 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 14217.5 PRESSURE: 251122 18274.1 240.39 -22.6439 269.023 18533.3 -329.329 8.83927 -346.945 19014.2 GPRESSURE: 251122 21951.4 -483.697 382.599 -460.658 21999.1 213.96 288.529 384.165 21758.2 ENERGY: 251122 14616.6662 15972.7237 5907.6906 73.0306 -50152.2271 25329.3388 40.3448 0.0000 0.0000 11787.5675 0.0000 11787.5675 11787.5675 0.0000 18607.1992 21902.9219 533610.0000 18607.1992 21902.9219 PRESSURE: 251123 18066.8 194.371 38.5729 223.385 17960.7 -304.961 69.7037 -323.284 18644.8 GPRESSURE: 251123 21367.5 -428.025 371.986 -430.718 21115.9 222.844 269.387 375.829 21171.6 ENERGY: 251123 12884.9672 15721.0705 5900.5590 72.7465 -50435.8676 24163.3924 41.0350 0.0000 0.0000 8347.9030 0.0000 8347.9030 8347.9030 0.0000 18224.0945 21218.3040 533610.0000 18224.0945 21218.3040 PRESSURE: 251124 17727.5 54.6891 86.4033 84.4658 17257.9 -249.818 116.829 -269.554 18021.8 GPRESSURE: 251124 20419 -403.206 317.2 -417.06 19950.6 241.744 201.644 379.557 20240.5 ENERGY: 251124 10355.9080 15268.7696 5888.3252 72.4493 -50988.2459 22453.3653 42.5016 0.0000 0.0000 3093.0730 0.0000 3093.0730 3093.0730 0.0000 17669.0514 20203.3813 533610.0000 17669.0514 20203.3813 PRESSURE: 251125 17221.4 -205.815 -60.3494 -174.513 16228.3 -313.258 -31.3328 -335.822 17181.8 GPRESSURE: 251125 19325.4 -456.761 23.8027 -440.538 18488.4 138.58 -61.863 250.827 19318 ENERGY: 251125 8695.8527 14615.3927 5872.4920 72.9339 -52041.8660 20495.6121 45.7790 0.0000 0.0000 -2243.8036 0.0000 -2243.8036 -2243.8036 0.0000 16877.1565 19043.9405 533610.0000 16877.1565 19043.9405 PRESSURE: 251126 124962 -49710.9 93239.9 -49676.5 55951.6 -54993.3 93266.1 -55021.6 109125 GPRESSURE: 251126 130600 -54469.1 98436.8 -51808.2 63192.1 -56158.7 94580.1 -58656.6 118070 ENERGY: 251126 14282.8227 14649.3877 5872.2644 78.1584 -53947.8334 175663.8062 53.7111 0.0000 0.0000 156652.3170 0.0000 156652.3170 156652.3170 0.0000 96679.5528 103953.8976 533610.0000 96679.5528 103953.8976 BRACKET: 0.000424799 158896 -6.1324e+07 -1.31156e+07 1.46277e+09 PRESSURE: 251127 17217.8 -260.575 -118.865 -228.968 16076.4 -406.855 -90.13 -429.984 17173 GPRESSURE: 251127 19325.7 -497.855 -90.8467 -456.022 18325 41.5956 -149.191 156.326 19400.5 ENERGY: 251127 8831.8900 14542.8550 5870.6918 73.2024 -52245.0785 20432.9534 46.4896 0.0000 0.0000 -2446.9962 0.0000 -2446.9962 -2446.9962 0.0000 16822.4124 19017.0540 533610.0000 16822.4124 19017.0540 BRACKET: 0.0002832 159099 -1.31156e+07 -833892 1.46277e+09 PRESSURE: 251128 17291.6 -321.925 -157.347 -290.043 15987.1 -553.665 -128.866 -577.303 17273.4 GPRESSURE: 251128 19445.4 -558.839 -196.594 -477.581 18244 -115.26 -223.378 12.0242 19630.3 ENERGY: 251128 9063.9179 14512.4481 5869.4415 73.4927 -52425.8135 20560.1287 47.1448 0.0000 0.0000 -2299.2398 0.0000 -2299.2398 -2299.2398 0.0000 16850.6957 19106.5759 533610.0000 16850.6957 19106.5759 BRACKET: 5.38079e-05 203.193 -1.31156e+07 -833892 1.30084e+07 PRESSURE: 251129 17221.3 -265.998 -123.732 -234.363 16065 -418.355 -95.0231 -441.535 17177.6 GPRESSURE: 251129 19332 -502.69 -101.745 -457.742 18313.6 29.5415 -157.175 144.984 19415.8 ENERGY: 251129 8850.6749 14538.0262 5870.5512 73.2294 -52263.2441 20436.6592 46.5545 0.0000 0.0000 -2447.5488 0.0000 -2447.5488 -2447.5488 0.0000 16821.3038 19020.4555 533610.0000 16821.3038 19020.4555 BRACKET: 2.5488e-05 148.309 -833892 404611 1.30084e+07 PRESSURE: 251130 17220.1 -264.219 -122.162 -232.594 16068.7 -414.544 -93.4444 -437.708 17176 GPRESSURE: 251130 19329.8 -501.09 -98.1927 -457.174 18317.2 33.5399 -154.579 148.739 19410.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251130 8844.4461 14539.5614 5870.5966 73.2206 -52257.3316 20435.2586 46.5333 0.0000 0.0000 -2447.7151 0.0000 -2447.7151 -2447.7151 0.0000 16821.5835 19019.2290 533610.0000 16821.5835 19019.2290 BRACKET: 2.5488e-06 0.718891 -833892 -1537.58 404611 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 7713.91 PRESSURE: 251131 15738.2 -286.363 86.4309 -253.623 15185.5 42.4674 114.18 17.4931 15719.9 GPRESSURE: 251131 17304.7 -373.259 313.886 -381.216 16872 186.339 200.45 356.914 17078.1 ENERGY: 251131 6639.6222 13951.9218 5858.5069 72.5319 -53090.3867 17341.0223 48.5992 0.0000 0.0000 -9178.1824 0.0000 -9178.1824 -9178.1824 0.0000 15547.8607 17084.9443 533610.0000 15547.8607 17084.9443 PRESSURE: 251132 14843.2 -400.019 132.164 -366.165 14631.8 155.02 158.945 128.235 14953.3 GPRESSURE: 251132 16291.9 -483.832 319.534 -500.731 16021 164.195 219.981 331.609 16020.8 ENERGY: 251132 6259.3005 13483.7602 5850.1761 72.5462 -53917.5875 15791.4971 50.8904 0.0000 0.0000 -12409.4168 0.0000 -12409.4168 -12409.4168 0.0000 14809.4350 16111.2548 533610.0000 14809.4350 16111.2548 PRESSURE: 251133 76154.9 -34912.5 -40493.9 -34876.4 32406.1 21566.2 -40469 21535.8 41376.6 GPRESSURE: 251133 81185.1 -36147 -42141.1 -36841.8 34525.3 22491.5 -42594.8 22267.8 43782.9 ENERGY: 251133 7365.3935 13301.5517 5845.0956 74.6955 -55533.3417 84226.0232 56.1487 0.0000 0.0000 55335.5664 0.0000 55335.5664 55335.5664 0.0000 49979.1931 53164.4500 533610.0000 49979.1931 53164.4500 BRACKET: 0.000421388 67745 -3.28184e+07 -1.35277e+07 7.59615e+08 PRESSURE: 251134 14709.5 -455.289 127.452 -421.212 14557.8 157.502 154.04 130.355 14833 GPRESSURE: 251134 16168.2 -545.759 304.321 -564.435 15915 149.9 207.034 313.115 15880.9 ENERGY: 251134 6331.0109 13433.1630 5849.0282 72.6337 -54081.8034 15612.1306 51.3757 0.0000 0.0000 -12732.4613 0.0000 -12732.4613 -12732.4613 0.0000 14700.1041 15988.0254 533610.0000 14700.1041 15988.0254 BRACKET: 0.000280925 68068 -1.35277e+07 -9.41233e+06 7.59615e+08 PRESSURE: 251135 14621.8 -529.171 104.245 -494.894 14513.4 162.35 130.659 134.876 14748.5 GPRESSURE: 251135 16101.7 -626.788 270.572 -648.121 15846.1 143.584 174.34 301.421 15787.9 ENERGY: 251135 6401.5626 13417.1712 5848.1581 72.7365 -54229.2201 15514.1150 51.8202 0.0000 0.0000 -12923.6565 0.0000 -12923.6565 -12923.6565 0.0000 14627.9112 15911.9384 533610.0000 14627.9112 15911.9384 BRACKET: 0.000252833 68259.2 -9.41233e+06 -5.89223e+06 7.59615e+08 PRESSURE: 251136 14591.5 -635.928 55.3855 -601.471 14500.6 177.849 81.6425 150.082 14702.3 GPRESSURE: 251136 16100.4 -732.594 208.902 -758.031 15813.1 151.755 111.895 303.156 15743.6 ENERGY: 251136 6452.4512 13398.8439 5847.5061 72.8487 -54361.5624 15502.4622 52.2264 0.0000 0.0000 -13035.2240 0.0000 -13035.2240 -13035.2240 0.0000 14598.1219 15885.7344 533610.0000 14598.1219 15885.7344 BRACKET: 0.000227549 68370.8 -5.89223e+06 -3.79569e+06 7.59615e+08 PRESSURE: 251137 14640.7 -778.645 -35.921 -744.025 14510.4 213.945 -9.80511 185.914 14699.8 GPRESSURE: 251137 16176.6 -870.711 107.762 -902.36 15816.4 181.82 7.43349 325.839 15751.9 ENERGY: 251137 6490.2481 13365.2149 5847.0196 72.9655 -54480.3942 15587.0397 52.5971 0.0000 0.0000 -13065.3093 0.0000 -13065.3093 -13065.3093 0.0000 14616.9810 15914.9456 533610.0000 14616.9810 15914.9456 BRACKET: 0.000204794 68400.9 -3.79569e+06 1.61567e+06 7.59615e+08 PRESSURE: 251138 14619.2 -736.494 -6.17791 -701.917 14505.2 201.841 19.975 173.879 14695.4 GPRESSURE: 251138 16147.3 -829.404 139.947 -859.112 15811.8 171.011 40.8186 317.128 15744.1 ENERGY: 251138 6480.4732 13373.6042 5847.1383 72.9334 -54449.2974 15553.7480 52.4996 0.0000 0.0000 -13068.9006 0.0000 -13068.9006 -13068.9006 0.0000 14606.6136 15901.0866 533610.0000 14606.6136 15901.0866 BRACKET: 2.04794e-05 33.6766 -3.79569e+06 -228973 1.61567e+06 PRESSURE: 251139 14621.6 -741.654 -9.71342 -707.071 14505.7 203.265 16.4348 175.295 14695.8 GPRESSURE: 251139 16150.6 -834.439 136.102 -864.381 15812.3 172.255 36.8356 318.112 15744.8 ENERGY: 251139 6481.7127 13372.4932 5847.1228 72.9375 -54453.2609 15557.4994 52.5120 0.0000 0.0000 -13068.9832 0.0000 -13068.9832 -13068.9832 0.0000 14607.6943 15902.5787 533610.0000 14607.6943 15902.5787 BRACKET: 5.36321e-06 3.6739 -228973 -9387.97 1.61567e+06 PRESSURE: 251140 14623.3 -745.223 -12.1743 -710.636 14506.1 204.259 13.9707 176.282 14696 GPRESSURE: 251140 16153 -837.925 133.429 -868.028 15812.6 173.127 34.0659 318.805 15745.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251140 6482.5622 13371.7388 5847.1123 72.9402 -54455.9746 15560.1487 52.5205 0.0000 0.0000 -13068.9519 0.0000 -13068.9519 -13068.9519 0.0000 14608.4731 15903.6447 533610.0000 14608.4731 15903.6447 BRACKET: 1.15131e-06 0.0826426 -228973 -9387.97 143594 PRESSURE: 251141 14621.7 -742.01 -9.95778 -707.427 14505.8 203.364 16.1901 175.393 14695.8 GPRESSURE: 251141 16150.9 -834.786 135.837 -864.744 15812.3 172.341 36.5604 318.181 15744.9 ENERGY: 251141 6481.7977 13372.4175 5847.1218 72.9377 -54453.5319 15557.7614 52.5128 0.0000 0.0000 -13068.9829 0.0000 -13068.9829 -13068.9829 0.0000 14607.7710 15902.6839 533610.0000 14607.7710 15902.6839 BRACKET: 7.30115e-07 0.0826426 -228973 -9387.97 5816.28 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 8243.93 PRESSURE: 251142 13336.8 -342.725 124.008 -307.049 13218.3 340.154 149.24 310.511 13416.4 GPRESSURE: 251142 14621.6 -352.856 264.779 -326.928 14239.5 269.428 152.878 474.39 14383.6 ENERGY: 251142 5526.7574 12961.2273 5839.0020 73.0187 -55432.0460 13113.0803 54.7868 0.0000 0.0000 -17864.1733 0.0000 -17864.1733 -17864.1733 0.0000 13323.8326 14414.9242 533610.0000 13323.8326 14414.9242 PRESSURE: 251143 13103.5 -601.043 -147.888 -564.274 12544.6 468.423 -123.571 437.108 12588.1 GPRESSURE: 251143 14881.8 -937.718 -405.983 -772.188 13712.1 545.744 -369.073 748.712 13847.5 ENERGY: 251143 5857.2854 12746.3137 5832.9111 73.7714 -56390.7920 12473.2900 57.2820 0.0000 0.0000 -19349.9383 0.0000 -19349.9383 -19349.9383 0.0000 12745.4082 14147.1125 533610.0000 12745.4082 14147.1125 PRESSURE: 251144 10806 406.433 -561.117 445.386 10806.4 -105.928 -538.632 -140.587 11497.9 GPRESSURE: 251144 13554.8 -441.133 -960.24 552.137 12518.7 -545.796 -1664.26 631.679 14171.4 ENERGY: 251144 10648.5291 12914.8019 5829.1664 77.3495 -58228.6048 11562.3308 62.9355 0.0000 0.0000 -17133.4916 0.0000 -17133.4916 -17133.4916 0.0000 11036.7675 13414.9482 533610.0000 11036.7675 13414.9482 BRACKET: 0.000326649 2216.45 -2.68995e+07 3.66688e+06 3.78719e+06 PRESSURE: 251145 13033.9 -554.247 -59.223 -517.594 12619.3 436.791 -34.8094 405.653 12643.7 GPRESSURE: 251145 14665.6 -798.776 -211.649 -677.969 13742.6 481.902 -206.415 672.297 13827 ENERGY: 251145 5758.8222 12761.7277 5833.4402 73.6595 -56289.9736 12440.4312 57.0073 0.0000 0.0000 -19364.8855 0.0000 -19364.8855 -19364.8855 0.0000 12765.6420 14078.4031 533610.0000 12765.6420 14078.4031 BRACKET: 0.000108883 1500.71 -2.68995e+07 -1.00477e+06 3.66688e+06 PRESSURE: 251146 13046.1 -564.228 -76.3202 -527.55 12603.3 443.227 -51.9278 412.05 12630.2 GPRESSURE: 251146 14706.6 -826.889 -249.589 -697.698 13735.6 495.038 -237.681 687.284 13828.4 ENERGY: 251146 5779.0507 12758.1733 5833.3221 73.6833 -56312.0021 12444.5245 57.0670 0.0000 0.0000 -19366.1812 0.0000 -19366.1812 -19366.1812 0.0000 12759.8494 14090.1943 533610.0000 12759.8494 14090.1943 BRACKET: 1.15311e-05 16.2429 -1.00477e+06 -20448.3 3.66688e+06 PRESSURE: 251147 13050.8 -567.84 -82.7306 -531.153 12597.5 445.595 -58.3457 414.405 12625.5 GPRESSURE: 251147 14722.1 -837.251 -263.75 -704.885 13733.2 499.853 -249.415 692.869 13829.3 ENERGY: 251147 5786.4654 12756.9257 5833.2802 73.6919 -56319.8889 12446.3955 57.0884 0.0000 0.0000 -19366.0417 0.0000 -19366.0417 -19366.0417 0.0000 12757.9521 14094.8309 533610.0000 12757.9521 14094.8309 BRACKET: 3.41894e-06 1.29575 -1.00477e+06 -20448.3 336895 PRESSURE: 251148 13046.5 -564.588 -76.9538 -527.908 12602.7 443.462 -52.5622 412.284 12629.7 GPRESSURE: 251148 14708.1 -827.917 -250.99 -698.413 13735.4 495.517 -238.841 687.837 13828.5 ENERGY: 251148 5779.7880 12758.0479 5833.3179 73.6841 -56312.7908 12444.7019 57.0692 0.0000 0.0000 -19366.1817 0.0000 -19366.1817 -19366.1817 0.0000 12759.6549 14090.6470 533610.0000 12759.6549 14090.6470 BRACKET: 9.01347e-07 0.139998 -20448.3 15147 336895 PRESSURE: 251149 13046.4 -564.456 -76.7226 -527.778 12602.9 443.376 -52.3307 412.199 12629.9 GPRESSURE: 251149 14707.6 -827.542 -250.479 -698.152 13735.4 495.342 -238.418 687.635 13828.4 ENERGY: 251149 5779.5191 12758.0936 5833.3195 73.6838 -56312.5035 12444.6370 57.0684 0.0000 0.0000 -19366.1821 0.0000 -19366.1821 -19366.1821 0.0000 12759.7255 14090.4815 533610.0000 12759.7255 14090.4815 BRACKET: 9.01347e-08 0.000911157 -20448.3 2167.73 15147 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 9335.44 PRESSURE: 251150 11344.7 -205.545 312.964 -167.655 11528.5 318.157 336.367 285.166 11402.7 GPRESSURE: 251150 12637 -262.67 335.71 -200.135 12586.2 262.264 205.06 482.418 12570.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251150 6140.2932 12461.5192 5824.2493 74.6212 -57426.9164 10398.4645 59.8628 0.0000 0.0000 -22467.9062 0.0000 -22467.9062 -22467.9062 0.0000 11425.3154 12597.8859 533610.0000 11425.3154 12597.8859 PRESSURE: 251151 10314 43.5594 373.37 82.6607 10625.8 258.752 395.783 223.947 10260.6 GPRESSURE: 251151 11933.3 -109.005 225.853 -34.9877 11984.9 179.255 105.143 414.813 11808.4 ENERGY: 251151 7935.6324 12398.7744 5818.6102 76.3405 -58548.1470 9464.0373 62.9396 0.0000 0.0000 -22791.8126 0.0000 -22791.8126 -22791.8126 0.0000 10400.1422 11908.8710 533610.0000 10400.1422 11908.8710 PRESSURE: 251152 46712 65372.4 335.616 65413.9 116351 -511.009 356.051 -549.441 7431.78 GPRESSURE: 251152 52554.4 67280.8 -4570.61 69289.2 123250 -7923.03 -373.573 -427.122 10641.5 ENERGY: 251152 16431.3077 12566.1058 5818.1160 82.1889 -60718.2933 102182.9810 69.9401 0.0000 0.0000 76432.3461 0.0000 76432.3461 76432.3461 0.0000 56831.7497 62148.5842 533610.0000 56831.7497 62148.5842 BRACKET: 0.000288152 99224.2 -1.57357e+07 1.16265e+07 7.04059e+08 PRESSURE: 251153 10679.9 -104.681 368.481 -66.0492 10941.8 304.951 391.278 270.849 10705.7 GPRESSURE: 251153 12132.9 -217.431 302.501 -146.362 12149.5 244.578 172.118 469.16 12065.2 ENERGY: 251153 7062.4628 12399.5455 5820.3786 75.5804 -58115.5024 9722.1023 61.7136 0.0000 0.0000 -22973.7193 0.0000 -22973.7193 -22973.7193 0.0000 10775.7968 12115.8517 533610.0000 10775.7968 12115.8517 BRACKET: 9.60505e-05 505.813 -1.57357e+07 -1.00729e+06 1.16265e+07 PRESSURE: 251154 10639.7 -94.537 370.794 -55.8583 10906.6 302.48 393.553 268.308 10661 GPRESSURE: 251154 12106.9 -211.335 297.88 -139.833 12127.2 241.108 167.878 466.274 12036.8 ENERGY: 251154 7139.6011 12398.1380 5820.1778 75.6510 -58158.8995 9688.0106 61.8343 0.0000 0.0000 -22975.4866 0.0000 -22975.4866 -22975.4866 0.0000 10735.7686 12090.3106 533610.0000 10735.7686 12090.3106 BRACKET: 3.72275e-05 183.674 -1.00729e+06 61033.4 1.16265e+07 PRESSURE: 251155 10643.7 -95.5846 370.577 -56.9105 10910.1 302.742 393.339 268.577 10665.5 GPRESSURE: 251155 12109.5 -211.977 298.366 -140.517 12129.4 241.476 168.322 466.58 12039.6 ENERGY: 251155 7131.7858 12398.2655 5820.1977 75.6439 -58154.5612 9691.3565 61.8222 0.0000 0.0000 -22975.4896 0.0000 -22975.4896 -22975.4896 0.0000 10739.7565 12092.8276 533610.0000 10739.7565 12092.8276 BRACKET: 3.72275e-06 1.77038 -1.00729e+06 -47119.4 61033.4 PRESSURE: 251156 10642 -95.1393 370.67 -56.4632 10908.6 302.631 393.43 268.463 10663.6 GPRESSURE: 251156 12108.4 -211.704 298.159 -140.227 12128.5 241.319 168.133 466.45 12038.4 ENERGY: 251156 7135.1127 12398.2108 5820.1892 75.6469 -58156.4090 9689.9292 61.8274 0.0000 0.0000 -22975.4928 0.0000 -22975.4928 -22975.4928 0.0000 10738.0575 12091.7546 533610.0000 10738.0575 12091.7546 BRACKET: 3.72275e-07 0.00616699 -47119.4 -1078.29 61033.4 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 3124.29 PRESSURE: 251157 10206.5 -150.001 320.485 -110.591 10473.1 298.191 342.671 262.917 10358.2 GPRESSURE: 251157 11403.3 -217.912 303.682 -150.114 11355 252.726 169.678 478.826 11367.7 ENERGY: 251157 5501.5475 12015.6351 5810.1053 76.0639 -59052.1202 8664.6134 63.5471 0.0000 0.0000 -26920.6081 0.0000 -26920.6081 -26920.6081 0.0000 10345.9273 11375.3536 533610.0000 10345.9273 11375.3536 PRESSURE: 251158 9756.86 -179.586 263.997 -139.442 10046.7 307.259 285.61 270.88 10001.6 GPRESSURE: 251158 10780.1 -221.948 305.121 -157.325 10719.2 260.981 168.542 486.501 10780.9 ENERGY: 251158 4486.3091 11701.8282 5801.5636 76.6812 -59930.8468 7820.9317 65.4046 0.0000 0.0000 -29978.1284 0.0000 -29978.1284 -29978.1284 0.0000 9935.0552 10760.0274 533610.0000 9935.0552 10760.0274 PRESSURE: 251159 8749.66 -167.328 102.178 -125.717 9066.45 391.763 122.642 353.175 9155.04 GPRESSURE: 251159 9727.24 -235.328 280.163 -177.387 9693 289.006 141.505 513.174 9867.87 ENERGY: 251159 4371.5904 11271.6079 5789.1806 78.5232 -61639.5008 6557.7454 69.5330 0.0000 0.0000 -33501.3203 0.0000 -33501.3203 -33501.3203 0.0000 8990.3850 9762.7053 533610.0000 8990.3850 9762.7053 PRESSURE: 251160 6281.25 -132.646 -1011 -88.0997 6918.67 1885.43 -992.829 1842.42 9900.24 GPRESSURE: 251160 8473.4 -569.858 -485.712 -579.965 8796.78 1536.7 -567.768 1757.61 12135.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251160 10819.8625 11471.5438 5784.8479 84.7291 -64822.6747 7733.7106 79.4438 0.0000 0.0000 -28848.5369 0.0000 -28848.5369 -28848.5369 0.0000 7700.0563 9801.7534 533610.0000 7700.0563 9801.7534 BRACKET: 0.00084699 4652.78 -1.85896e+07 -6.34093e+06 3.06696e+07 PRESSURE: 251161 8253.51 -135.902 -1.91069 -93.6521 8573.3 474.993 18.0538 435.443 8782.56 GPRESSURE: 251161 9341.94 -249.204 244.775 -195.657 9330.81 327.758 106.415 552.036 9626.63 ENERGY: 251161 5101.4715 11178.8688 5785.8257 79.5809 -62362.2886 6199.1725 71.5004 0.0000 0.0000 -33945.8688 0.0000 -33945.8688 -33945.8688 0.0000 8536.4567 9433.1294 533610.0000 8536.4567 9433.1294 BRACKET: 0.00056466 5097.33 -6.34093e+06 -867688 3.06696e+07 PRESSURE: 251162 8066.19 -122.135 -47.4764 -79.6553 8387.89 516.657 -27.6916 476.761 8662.79 GPRESSURE: 251162 9214.39 -256.873 225.019 -205.323 9213.68 351.266 87.1166 575.723 9578.09 ENERGY: 251162 5471.6677 11162.4940 5784.9323 80.0003 -62619.2187 6108.4324 72.2340 0.0000 0.0000 -33939.4580 0.0000 -33939.4580 -33939.4580 0.0000 8372.2891 9335.3877 533610.0000 8372.2891 9335.3877 BRACKET: 0.000166967 444.549 -6.34093e+06 -867688 1.16578e+06 PRESSURE: 251163 8173.81 -130.109 -20.7933 -87.7612 8494.27 491.903 -0.905829 452.205 8729.79 GPRESSURE: 251163 9286.55 -252.265 236.886 -199.541 9279.71 337.006 98.6907 561.353 9602.79 ENERGY: 251163 5253.3731 11170.6680 5785.4223 79.7580 -62472.5714 6157.4158 71.8130 0.0000 0.0000 -33954.1212 0.0000 -33954.1212 -33954.1212 0.0000 8465.9546 9389.6818 533610.0000 8465.9546 9389.6818 BRACKET: 4.41881e-05 14.6632 -867688 -2326.25 1.16578e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 2272.82 PRESSURE: 251164 7806.96 -154.176 52.4429 -110.788 7965.89 331.928 71.4695 290.465 7987.28 GPRESSURE: 251164 8589.46 -223.414 281.175 -187.142 8532.75 200.311 148.931 426.947 8577.78 ENERGY: 251164 4230.2714 10608.0048 5770.7977 79.5864 -63878.9069 5084.4942 75.0620 0.0000 0.0000 -38030.6904 0.0000 -38030.6904 -38030.6904 0.0000 7920.0437 8566.6649 533610.0000 7920.0437 8566.6649 PRESSURE: 251165 7357.24 -208.584 31.569 -164.157 7365.51 301.096 49.7347 257.867 7348.38 GPRESSURE: 251165 8106.41 -270.512 146.687 -249.135 7931.4 199.065 49.7884 424.537 8009.98 ENERGY: 251165 4236.0506 10212.3300 5760.4863 79.8108 -65248.2918 4481.1077 78.6327 0.0000 0.0000 -40399.8738 0.0000 -40399.8738 -40399.8738 0.0000 7357.0442 8015.9336 533610.0000 7357.0442 8015.9336 PRESSURE: 251166 17096.2 -1825.54 -1381.4 -1779.04 6382.83 779.91 -1364.96 733.15 6722.33 GPRESSURE: 251166 22919.1 -5251.52 -8447.3 -3114.13 8304.11 937.747 -373.222 186.467 7675.65 ENERGY: 251166 6775.8774 9940.0165 5754.0513 81.4772 -67864.3220 12078.6530 86.7392 0.0000 0.0000 -33147.5074 0.0000 -33147.5074 -33147.5074 0.0000 10067.1253 12966.2864 533610.0000 10067.1253 12966.2864 BRACKET: 0.00073558 7252.37 -1.2767e+07 -6.32894e+06 5.87415e+07 PRESSURE: 251167 7275.36 -240.372 -14.6719 -195.634 7169.66 305.159 3.2357 261.402 7143.51 GPRESSURE: 251167 8102.15 -332.482 5.66172 -303.102 7783.17 222.394 -35.9387 444.967 7907.93 ENERGY: 251167 4425.7719 10121.7417 5758.2714 79.9562 -65650.5348 4412.1206 79.7654 0.0000 0.0000 -40772.9075 0.0000 -40772.9075 -40772.9075 0.0000 7196.1769 7931.0833 533610.0000 7196.1769 7931.0833 BRACKET: 0.000490387 7625.4 -6.32894e+06 -3.70084e+06 5.87415e+07 PRESSURE: 251168 7279.7 -268.618 -62.937 -223.702 7057.43 312.488 -45.1757 268.43 7029.85 GPRESSURE: 251168 8184.36 -396.945 -136.359 -351.573 7709.69 246.338 -112.202 465.599 7876.01 ENERGY: 251168 4568.1086 10076.6863 5757.2004 80.0549 -65876.7457 4425.7496 80.4210 0.0000 0.0000 -40888.5250 0.0000 -40888.5250 -40888.5250 0.0000 7122.3285 7923.3537 533610.0000 7122.3285 7923.3537 BRACKET: 0.000416904 7741.02 -3.70084e+06 -1.7745e+06 5.87415e+07 PRESSURE: 251169 7341.44 -304.177 -126.126 -259.103 6956.6 323.159 -108.496 278.83 6930.88 GPRESSURE: 251169 8348.07 -485.428 -328.186 -411.718 7652.23 277.031 -204.539 491.308 7867.66 ENERGY: 251169 4716.1353 10040.3945 5756.3534 80.1537 -66078.9623 4488.9817 81.0189 0.0000 0.0000 -40915.9248 0.0000 -40915.9248 -40915.9248 0.0000 7076.3060 7955.9846 533610.0000 7076.3060 7955.9846 BRACKET: 0.000375213 7768.42 -1.7745e+06 396154 5.87415e+07 PRESSURE: 251170 7325.4 -297.076 -113.447 -252.029 6974.3 320.972 -95.7946 276.691 6948.01 GPRESSURE: 251170 8311.4 -467.223 -288.928 -399.786 7661.65 270.92 -186.472 486.263 7867.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251170 4688.7909 10046.4692 5756.4942 80.1357 -66043.4993 4473.5480 80.9132 0.0000 0.0000 -40917.1481 0.0000 -40917.1481 -40917.1481 0.0000 7082.5668 7946.8882 533610.0000 7082.5668 7946.8882 BRACKET: 3.75213e-05 28.6231 -1.7745e+06 -22612.8 396154 PRESSURE: 251171 7326.89 -297.769 -114.684 -252.72 6972.53 321.184 -97.0333 276.899 6946.29 GPRESSURE: 251171 8314.89 -468.988 -292.737 -400.952 7660.7 271.517 -188.243 486.758 7867.59 ENERGY: 251171 4691.5006 10045.8557 5756.4800 80.1375 -66047.0472 4475.0006 80.9237 0.0000 0.0000 -40917.1492 0.0000 -40917.1492 -40917.1492 0.0000 7081.9012 7947.7269 533610.0000 7081.9012 7947.7269 BRACKET: 6.59813e-06 1.22439 -22612.8 18483.9 396154 PRESSURE: 251172 7326.2 -297.449 -114.113 -252.401 6973.34 321.086 -96.462 276.803 6947.08 GPRESSURE: 251172 8313.28 -468.173 -290.98 -400.414 7661.14 271.242 -187.426 486.53 7867.6 ENERGY: 251172 4690.2519 10046.1381 5756.4865 80.1366 -66045.4135 4474.3291 80.9189 0.0000 0.0000 -40917.1524 0.0000 -40917.1524 -40917.1524 0.0000 7082.2063 7947.3383 533610.0000 7082.2063 7947.3383 BRACKET: 6.59813e-07 0.0042827 -22612.8 -467.182 18483.9 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 4128.79 PRESSURE: 251173 6172.63 -234.257 114.63 -188.043 6255.4 283.843 131.226 237.335 6143.44 GPRESSURE: 251173 7146.98 -256.273 192.456 -299.759 7004.27 156.129 131.494 341.667 6969.02 ENERGY: 251173 4074.3351 9545.9622 5746.2228 80.1205 -67739.4454 3448.9254 85.6908 0.0000 0.0000 -44758.1885 0.0000 -44758.1885 -44758.1885 0.0000 6190.4903 7040.0900 533610.0000 6190.4903 7040.0900 PRESSURE: 251174 5260.2 -269.725 127.011 -222.345 5234.41 326.351 142.551 277.62 5221.68 GPRESSURE: 251174 6837.89 -356.763 125.628 -403.265 6565.41 184.818 182.441 282.617 6460.54 ENERGY: 251174 4659.8086 9380.6795 5742.5443 80.9363 -69438.4887 3114.9558 90.9807 0.0000 0.0000 -46368.5833 0.0000 -46368.5833 -46368.5833 0.0000 5238.7624 6621.2805 533610.0000 5238.7624 6621.2805 PRESSURE: 251175 3009.94 -514.646 397.152 -464.934 2502.49 -56.1766 410.58 -109.356 3148.52 GPRESSURE: 251175 8458.72 -1658.07 -797.405 -1852.32 7197.55 565.147 1292.69 -1026.95 5766.03 ENERGY: 251175 10838.8140 9900.5831 5752.0690 85.1706 -72766.7892 4133.6843 103.1146 0.0000 0.0000 -41953.3537 0.0000 -41953.3537 -41953.3537 0.0000 2886.9818 7140.7680 533610.0000 2886.9818 7140.7680 BRACKET: 0.000557216 4415.23 -1.36888e+07 -3.3065e+06 3.16101e+07 PRESSURE: 251176 5036.38 -282.2 135.147 -234.567 4969.25 330.283 150.457 281.068 4990.45 GPRESSURE: 251176 6828.84 -405.953 99.3022 -452.129 6505.67 195.92 210.899 253.674 6366.1 ENERGY: 251176 4965.6484 9387.0788 5742.3422 81.2265 -69806.0336 3088.2679 92.2007 0.0000 0.0000 -46449.2692 0.0000 -46449.2692 -46449.2692 0.0000 4998.6922 6566.8733 533610.0000 4998.6922 6566.8733 BRACKET: 0.000371478 4495.92 -3.3065e+06 -651770 3.16101e+07 PRESSURE: 251177 4846.2 -294.773 144.222 -246.932 4742.62 330.179 159.344 280.567 4795.18 GPRESSURE: 251177 6843.28 -457.474 71.7614 -504.011 6470.55 207.323 242.586 221.272 6292.72 ENERGY: 251177 5271.9003 9402.5741 5742.3703 81.4946 -70106.1640 3081.8982 93.2180 0.0000 0.0000 -46432.7084 0.0000 -46432.7084 -46432.7084 0.0000 4794.6693 6535.5155 533610.0000 4794.6693 6535.5155 BRACKET: 7.35305e-05 80.6859 -3.3065e+06 -651770 1.67719e+06 PRESSURE: 251178 4983.21 -285.525 137.467 -237.833 4905.96 330.603 152.724 281.276 4935.7 GPRESSURE: 251178 6830.8 -419.417 92.1304 -465.619 6494.38 198.905 219.009 245.413 6345 ENERGY: 251178 5047.0093 9390.5503 5742.3313 81.2996 -69891.0134 3084.9713 92.4868 0.0000 0.0000 -46452.3647 0.0000 -46452.3647 -46452.3647 0.0000 4941.6250 6556.7251 533610.0000 4941.6250 6556.7251 BRACKET: 3.31052e-05 19.6563 -651770 -7697.33 1.67719e+06 PRESSURE: 251179 4969.65 -286.398 138.083 -238.69 4889.82 330.642 153.327 281.287 4921.76 GPRESSURE: 251179 6831.55 -422.967 90.2367 -469.184 6491.68 199.69 221.166 243.211 6339.69 ENERGY: 251179 5068.2859 9391.5461 5742.3308 81.3184 -69912.5470 3084.3183 92.5596 0.0000 0.0000 -46452.1879 0.0000 -46452.1879 -46452.1879 0.0000 4927.0748 6554.3087 533610.0000 4927.0748 6554.3087 BRACKET: 1.17389e-05 3.0955 -651770 -7697.33 157400 PRESSURE: 251180 4981.86 -285.612 137.528 -237.918 4904.35 330.607 152.784 281.277 4934.31 GPRESSURE: 251180 6830.87 -419.77 91.9426 -465.973 6494.11 198.983 219.223 245.195 6344.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251180 5049.1250 9390.6478 5742.3312 81.3014 -69893.1665 3084.9027 92.4941 0.0000 0.0000 -46452.3643 0.0000 -46452.3643 -46452.3643 0.0000 4940.1720 6556.4812 533610.0000 4940.1720 6556.4812 BRACKET: 9.60227e-06 3.0955 -651770 -7697.33 8779.21 PRESSURE: 251181 4982.66 -285.561 137.492 -237.867 4905.31 330.605 152.748 281.276 4935.14 GPRESSURE: 251181 6830.83 -419.56 92.054 -465.763 6494.27 198.937 219.096 245.325 6344.79 ENERGY: 251181 5047.8677 9390.5898 5742.3312 81.3003 -69891.8865 3084.9434 92.4898 0.0000 0.0000 -46452.3643 0.0000 -46452.3643 -46452.3643 0.0000 4941.0358 6556.6265 533610.0000 4941.0358 6556.6265 BRACKET: 9.46122e-06 3.0955 -651770 -7697.33 -1011.17 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 2562.81 PRESSURE: 251182 4297.72 -269.88 47.2399 -221.415 4343.94 355.728 61.6358 304.517 4427.48 GPRESSURE: 251182 5940.11 -161.922 126.464 -191.757 5778.06 134.049 51.6627 324.806 5898.23 ENERGY: 251182 4205.1816 9098.8918 5730.5897 81.6380 -71304.0021 2405.1866 96.9278 0.0000 0.0000 -49685.5866 0.0000 -49685.5866 -49685.5866 0.0000 4356.3797 5872.1330 533610.0000 4356.3797 5872.1330 PRESSURE: 251183 3694.35 -390.131 -22.0664 -340.893 3947.59 225.016 -8.53108 171.923 3892.61 GPRESSURE: 251183 5825.86 -278.343 74.5475 -317.409 5709.64 -1.5866 -2.57734 197.336 5675.74 ENERGY: 251183 4627.7154 9016.3249 5721.9185 82.5063 -72675.8210 2507.1800 101.7568 0.0000 0.0000 -50618.4191 0.0000 -50618.4191 -50618.4191 0.0000 3844.8486 5737.0800 533610.0000 3844.8486 5737.0800 PRESSURE: 251184 417491 51291.2 -315976 51342 39070.7 -49709 -315964 -49765.9 245546 GPRESSURE: 251184 428377 48569.4 -316922 47672.2 44273.1 -51142.7 -319488 -48438.2 250125 ENERGY: 251184 9916.8175 9397.7388 5713.9714 85.8148 -75263.4102 448239.0456 112.5875 0.0000 0.0000 398202.5654 0.0000 398202.5654 398202.5654 0.0000 234035.6966 240924.9260 533610.0000 234035.6966 240924.9260 BRACKET: 0.000680428 448821 -9.36231e+06 3.05497e+06 7.0247e+08 PRESSURE: 251185 3794.92 -351.409 13.1297 -302.336 3978.54 285.849 26.8484 233.157 3990.12 GPRESSURE: 251185 5778.1 -232.882 107.543 -268.992 5642.23 59.9606 34.808 254.763 5680.87 ENERGY: 251185 4427.9684 9016.6688 5723.5068 82.2771 -72386.9087 2368.8264 100.6949 0.0000 0.0000 -50666.9663 0.0000 -50666.9663 -50666.9663 0.0000 3921.1934 5700.3976 533610.0000 3921.1934 5700.3976 BRACKET: 0.000226809 981.38 -9.36231e+06 -822109 3.05497e+06 PRESSURE: 251186 3768.61 -359.145 7.49799 -310.035 3966.58 274.856 21.1754 222.073 3966.02 GPRESSURE: 251186 5782.68 -241.576 102.454 -278.343 5651.01 48.8589 29.1498 244.335 5676.26 ENERGY: 251186 4467.6113 9015.7949 5723.1371 82.3266 -72452.0961 2390.4853 100.9323 0.0000 0.0000 -50671.8086 0.0000 -50671.8086 -50671.8086 0.0000 3900.4002 5703.3174 533610.0000 3900.4002 5703.3174 BRACKET: 4.83338e-05 53.3895 -822109 -60038.9 3.05497e+06 PRESSURE: 251187 3759.94 -361.933 5.31217 -312.81 3963.04 270.749 18.9754 217.935 3957.95 GPRESSURE: 251187 5784.96 -244.76 100.447 -281.757 5654.8 44.7099 26.901 240.446 5675.08 ENERGY: 251187 4481.9720 9015.6017 5723.0114 82.3439 -72474.5203 2399.0580 101.0143 0.0000 0.0000 -50671.5190 0.0000 -50671.5190 -50671.5190 0.0000 3893.6410 5704.9480 533610.0000 3893.6410 5704.9480 BRACKET: 1.46231e-05 4.8423 -822109 -60038.9 215046 PRESSURE: 251188 3766.69 -359.747 7.03132 -310.635 3965.77 273.973 20.7057 221.183 3964.24 GPRESSURE: 251188 5783.14 -242.262 102.027 -279.079 5651.8 47.9664 28.672 243.498 5675.99 ENERGY: 251188 4470.7189 9015.7479 5723.1095 82.3303 -72456.9995 2392.3081 100.9502 0.0000 0.0000 -50671.8343 0.0000 -50671.8343 -50671.8343 0.0000 3898.9029 5703.6438 533610.0000 3898.9029 5703.6438 BRACKET: 3.74564e-06 0.315308 -60038.9 -506.106 215046 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 1857.31 PRESSURE: 251189 3768.95 -277.004 60.0908 -227.495 3807.76 324.814 73.1033 270.509 3906.13 GPRESSURE: 251189 5317.17 -146.164 137.491 -188.661 5122.79 169.503 76.0724 356.855 5295.4 ENERGY: 251189 3432.6245 8635.8246 5706.4720 82.5108 -73503.8089 1796.8255 104.6513 0.0000 0.0000 -53744.9002 0.0000 -53744.9002 -53744.9002 0.0000 3827.6148 5245.1200 533610.0000 3827.6148 5245.1200 PRESSURE: 251190 3650.4 -243.456 77.3027 -193.551 3634.14 296.875 89.6533 241.055 3759.48 GPRESSURE: 251190 4988.61 -132.443 175.964 -190.559 4868.37 199.424 122.481 380.131 5046.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251190 3375.1292 8399.7954 5692.5633 83.0575 -74524.6198 1530.9315 108.6521 0.0000 0.0000 -55334.4910 0.0000 -55334.4910 -55334.4910 0.0000 3681.3369 4967.8969 533610.0000 3681.3369 4967.8969 PRESSURE: 251191 2894.87 -99.3362 -32.5606 -48.6389 2655.14 308.557 -21.5337 249.707 3093.83 GPRESSURE: 251191 4555.48 -118.378 225.703 -217.653 4567.9 249.614 182.368 421.84 4813.2 ENERGY: 251191 5830.7881 8430.2514 5673.3348 85.2376 -76495.8766 1423.2518 117.5529 0.0000 0.0000 -54935.4599 0.0000 -54935.4599 -54935.4599 0.0000 2881.2813 4645.5288 533610.0000 2881.2813 4645.5288 BRACKET: 0.000670821 1589.59 -1.00354e+07 -4.31611e+06 5.95775e+06 PRESSURE: 251192 3424.36 -200.531 49.9288 -150.297 3333.29 290.29 61.7309 233.215 3543.79 GPRESSURE: 251192 4777.73 -126.886 198.708 -200.775 4715.2 221.384 150.139 397.771 4905.35 ENERGY: 251192 3994.5499 8329.6937 5683.1704 83.7856 -75352.6198 1422.5353 112.1946 0.0000 0.0000 -55726.6904 0.0000 -55726.6904 -55726.6904 0.0000 3433.8122 4799.4277 533610.0000 3433.8122 4799.4277 BRACKET: 0.000447214 791.23 -4.31611e+06 49647 5.95775e+06 PRESSURE: 251193 3452.54 -205.785 54.1133 -155.584 3370.14 290.036 65.9703 233.086 3569.04 GPRESSURE: 251193 4796.67 -127.385 196.672 -199.59 4728.63 219.13 147.657 395.892 4916.81 ENERGY: 251193 3906.9130 8331.1358 5684.0207 83.7016 -75270.5385 1429.2894 111.8311 0.0000 0.0000 -55723.6470 0.0000 -55723.6470 -55723.6470 0.0000 3463.9090 4814.0374 533610.0000 3463.9090 4814.0374 BRACKET: 0.000280444 791.23 -378400 49647 5.95775e+06 PRESSURE: 251194 3427.69 -201.152 50.4277 -150.923 3337.64 290.252 62.2362 233.191 3546.76 GPRESSURE: 251194 4779.9 -126.943 198.472 -200.636 4716.74 221.123 149.853 397.553 4906.65 ENERGY: 251194 3984.0916 8329.7972 5683.2680 83.7757 -75343.1039 1423.2731 112.1523 0.0000 0.0000 -55726.7461 0.0000 -55726.7461 -55726.7461 0.0000 3437.3643 4801.0962 533610.0000 3437.3643 4801.0962 BRACKET: 1.853e-05 3.09909 -378400 52.8271 49647 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 1155.66 PRESSURE: 251195 3585.09 -153.878 -8.6106 -103.812 3449.3 273.52 2.38079 215.381 3704.42 GPRESSURE: 251195 4446.25 -124.537 163.813 -209.847 4407.73 191.479 118.379 359.713 4590.31 ENERGY: 251195 3202.4486 7947.8062 5668.5377 83.5767 -76141.1833 1020.9712 115.1870 0.0000 0.0000 -58102.6559 0.0000 -58102.6559 -58102.6559 0.0000 3579.6036 4481.4300 533610.0000 3579.6036 4481.4300 PRESSURE: 251196 3641.71 -102.904 -58.5547 -53.0014 3469.21 265.841 -48.3805 206.622 3770.82 GPRESSURE: 251196 4173.51 -115.745 138.37 -214.205 4158.47 178.26 98.1519 340.458 4333.61 ENERGY: 251196 2882.6525 7661.7029 5656.2227 83.6056 -76925.1462 727.3826 118.4067 0.0000 0.0000 -59795.1732 0.0000 -59795.1732 -59795.1732 0.0000 3627.2472 4221.8653 533610.0000 3627.2472 4221.8653 PRESSURE: 251197 3409.33 -5.97801 -127.02 43.5986 3197.64 225.106 -118.48 163.729 3571.82 GPRESSURE: 251197 3755.93 -86.8734 105.088 -212.252 3775.03 177.526 72.0562 328.801 3949.68 ENERGY: 251197 3469.1466 7402.0677 5639.1719 84.3492 -78452.9802 366.8348 125.4012 0.0000 0.0000 -61366.0088 0.0000 -61366.0088 -61366.0088 0.0000 3392.9303 3826.8820 533610.0000 3392.9303 3826.8820 PRESSURE: 251198 2253.34 546.117 -50.1768 595.041 1659.3 352.526 -44.9052 286.833 2594.55 GPRESSURE: 251198 4754.94 260.7 529.578 241.641 3680.94 622.176 387.677 732.679 4703.01 ENERGY: 251198 9513.4527 8016.9891 5636.6332 88.6213 -81316.5115 1618.2572 141.6103 0.0000 0.0000 -56300.9477 0.0000 -56300.9477 -56300.9477 0.0000 2169.0629 4379.6344 533610.0000 2169.0629 4379.6344 BRACKET: 0.00143157 5065.06 -5.77844e+06 -821870 1.51126e+07 PRESSURE: 251199 3311.15 13.6702 -136.064 63.1815 3093.8 212.275 -139.82 153.726 3410.93 GPRESSURE: 251199 3696.54 -78.66 103.073 -209.262 3715.23 182.154 57.1711 334.386 3829.12 ENERGY: 251199 3774.3690 7401.9550 5637.0110 84.6081 -78752.1171 330.9871 126.8889 0.0000 0.0000 -61396.2980 0.0000 -61396.2980 -61396.2980 0.0000 3271.9604 3746.9622 533610.0000 3271.9604 3746.9622 LDB: TIME 20.6055 LOAD: AVG 3.66044 MAX 5.10822 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 1.08912 Info: Adjusted background load on 33 nodes. LDB: TIME 20.6136 LOAD: AVG 3.70374 MAX 3.71536 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 Alg7 1.13243 LDB: TIME 20.6137 LOAD: AVG 3.70374 MAX 3.71536 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 Alg7 1.13243 BRACKET: 0.000954379 5095.35 -821870 191371 1.51126e+07 TCL: membrane dimensions at step 200: {17.1764600658 -17.3293243166} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4648 4660 4663 4669 4726 4747 4768 4828 4840 4882 4900 4915 4936 4975 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5908 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10074 10077 10161 10185 10200 10275 10293 10326 10347 10401 10416 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15015 15024 15027 15030 15042 15060 15138 15204 15222 15240 15252 15294 15330 15345 15372 15414 15492 15507 15555 15633 15636 15693 15726 15804 16110 18949 18952 18979 19003 19015 19018 19051 19075 19114 19117 19120 19126 19129 19132 19222 19261 19318 19360 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 30945 32708 32792 32819 34633 34717 34744 34795 36558 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4591 4603 4654 4681 4696 4702 4717 4738 4750 4771 4777 4786 4795 4807 4819 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5254 5311 5395 5404 5425 5434 5548 5632 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10617 10653 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15093 15168 15180 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15702 15711 15825 15876 18958 18964 18982 18994 18997 19021 19090 19141 19156 19165 19168 19177 19204 19216 19234 19240 19249 19288 19291 19357 19399 19411 19477 19516 19666 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30891 30969 32717 32738 32765 32801 32807 32810 32816 32894 34642 34663 34690 34726 34732 34735 34741 34819 36567 36588 36615 36651 36657 36660 36666 36744 TCL: Reassign waters to push at step: 200 PRESSURE: 251200 3330.76 9.87586 -134.415 59.3995 3114.55 214.72 -138.109 156.252 3430.34 GPRESSURE: 251200 3706.88 -80.3106 103.257 -209.944 3726.01 181.107 57.6379 333.782 3838.87 Info: Initial time: 64 CPUs 0.0557672 s/step 0.322727 days/ns 80906 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251200 3712.1235 7400.6946 5637.3851 84.5566 -78696.0231 336.6549 126.6068 0.0000 0.0000 -61398.0015 0.0000 -61398.0015 -61398.0015 0.0000 3291.8816 3757.2531 533610.0000 3291.8816 3757.2531 BRACKET: 9.54379e-05 31.9927 -821870 -1138.33 191371 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 931.011 PRESSURE: 251201 3063.62 -59.0372 -52.1406 -10.0293 2891.61 274.053 -43.9976 209.383 3255.32 GPRESSURE: 251201 3391.88 -48.801 71.6205 -200.887 3327.58 204.891 41.5106 347.2 3564.21 ENERGY: 251201 2789.4555 7072.3084 5624.8399 80.5539 -80229.1072 -30.2017 132.3573 0.0000 0.0000 -64559.7938 0.0000 -64559.7938 -64559.7938 0.0000 3070.1815 3427.8878 533610.0000 3070.1815 3427.8878 PRESSURE: 251202 2478.74 -69.2863 -14.7286 -20.7941 2271.06 427.647 -7.7432 361.198 2577.33 GPRESSURE: 251202 3180.99 -22.9631 59.6128 -194.34 3016.27 233.228 30.5863 368.062 3290.68 ENERGY: 251202 3425.9163 7024.5188 5618.6875 77.3914 -81750.3373 -225.2123 138.6457 0.0000 0.0000 -65690.3899 0.0000 -65690.3899 -65690.3899 0.0000 2442.3784 3162.6474 533610.0000 2442.3784 3162.6474 PRESSURE: 251203 1059.62 -109.386 388.295 -61.9254 -48.7549 679.768 392.965 609.76 383.439 GPRESSURE: 251203 4319.39 -225.758 880.588 -725.024 2864.3 -260.019 946.401 10.7168 3700.02 ENERGY: 251203 9533.6433 7824.0727 5624.8054 73.6035 -84764.1434 730.8575 152.8361 0.0000 0.0000 -60824.3249 0.0000 -60824.3249 -60824.3249 0.0000 464.7678 3627.9035 533610.0000 464.7678 3627.9035 BRACKET: 0.00133212 4866.06 -4.87103e+06 -216076 1.69882e+07 PRESSURE: 251204 2328.07 -62.3882 -12.0763 -13.9991 2094.23 469.138 -5.32246 402.333 2390.38 GPRESSURE: 251204 3155.23 -17.4748 60.6339 -192.525 2962.34 237.86 31.0428 371.294 3243.12 ENERGY: 251204 3742.7761 7050.2013 5618.2175 76.8600 -82053.1451 -243.0789 139.9680 0.0000 0.0000 -65668.2012 0.0000 -65668.2012 -65668.2012 0.0000 2270.8941 3120.2291 533610.0000 2270.8941 3120.2291 BRACKET: 0.000532846 1130.6 -4.87103e+06 -216076 716933 PRESSURE: 251205 2444.7 -67.9221 -14.0483 -19.4538 2231.64 436.98 -7.11659 370.449 2535.46 GPRESSURE: 251205 3174.4 -21.71 59.7049 -193.939 3003.52 234.348 30.5896 368.852 3279.42 ENERGY: 251205 3493.8814 7029.3803 5618.5562 77.2652 -81820.5914 -230.0593 138.9504 0.0000 0.0000 -65692.6173 0.0000 -65692.6173 -65692.6173 0.0000 2403.9340 3152.4491 533610.0000 2403.9340 3152.4491 BRACKET: 8.88077e-05 24.4161 -216076 -113.363 716933 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 738.8 PRESSURE: 251206 2071.4 -65.2402 -63.9412 -17.5438 1962.38 447.19 -57.9361 379.299 2300.23 GPRESSURE: 251206 2792.39 -10.8803 -0.557524 -194.56 2701.6 211.503 -20.3844 342.946 2992.71 ENERGY: 251206 2918.2233 6799.6088 5608.3145 71.6359 -83174.3306 -520.2708 144.1541 0.0000 0.0000 -68152.6649 0.0000 -68152.6649 -68152.6649 0.0000 2111.3369 2828.9009 533610.0000 2111.3369 2828.9009 PRESSURE: 251207 1451.1 -38.4644 -126.223 8.46016 1422.87 444.583 -121.144 375.333 1788.49 GPRESSURE: 251207 2564.86 20.7265 -61.966 -166.809 2456.52 177.061 -70.9925 315.277 2783.57 ENERGY: 251207 3340.6320 6767.6713 5601.0634 66.8852 -84508.3148 -641.2939 149.7677 0.0000 0.0000 -69223.5891 0.0000 -69223.5891 -69223.5891 0.0000 1554.1524 2601.6489 533610.0000 1554.1524 2601.6489 PRESSURE: 251208 -595.66 177.222 -413.136 222.603 -401.896 297.319 -409.91 225.35 84.9456 GPRESSURE: 251208 2582.12 195.449 -535.192 88.1991 2186.37 -110.029 -458.484 171.344 2857.92 ENERGY: 251208 6813.1232 7436.4144 5595.2282 60.0373 -87119.1289 -306.5050 162.2246 0.0000 0.0000 -67358.6061 0.0000 -67358.6061 -67358.6061 0.0000 -304.2036 2542.1355 533610.0000 -304.2036 2542.1355 BRACKET: 0.00130643 1864.98 -4.00381e+06 -943537 5.48354e+06 PRESSURE: 251209 1201.6 -23.3123 -151.602 23.3761 1205.5 438.713 -146.807 369.047 1579.75 GPRESSURE: 251209 2517.44 35.2759 -89.7696 -150.376 2393.74 158.733 -92.8603 303.563 2738 ENERGY: 251209 3654.3977 6802.3074 5599.4258 65.6083 -84912.4939 -649.2224 151.5666 0.0000 0.0000 -69288.4104 0.0000 -69288.4104 -69288.4104 0.0000 1328.9513 2549.7272 533610.0000 1328.9513 2549.7272 BRACKET: 0.000870956 1929.8 -943537 -29577.3 5.48354e+06 PRESSURE: 251210 1051.77 -12.8506 -167.265 33.7071 1074.94 433.963 -162.627 364.067 1454.51 GPRESSURE: 251210 2496.48 44.6828 -108.674 -138.93 2361.75 146.092 -107.612 296.048 2717.82 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251210 3862.8941 6831.5208 5598.6345 64.9367 -85135.5953 -646.8539 152.5794 0.0000 0.0000 -69271.8837 0.0000 -69271.8837 -69271.8837 0.0000 1193.7424 2525.3523 533610.0000 1193.7424 2525.3523 BRACKET: 0.000206972 64.8214 -943537 -29577.3 478230 PRESSURE: 251211 1186.99 -22.338 -153.112 24.3374 1192.76 438.291 -148.333 368.602 1567.54 GPRESSURE: 251211 2515.16 36.1701 -91.5303 -149.314 2390.45 157.557 -94.2363 302.848 2735.81 ENERGY: 251211 3674.1511 6804.8976 5599.3430 65.5400 -84934.8259 -649.2128 151.6673 0.0000 0.0000 -69288.4397 0.0000 -69288.4397 -69288.4397 0.0000 1315.7627 2547.1420 533610.0000 1315.7627 2547.1420 BRACKET: 7.3776e-05 16.5561 -29577.3 21098.3 478230 PRESSURE: 251212 1193.15 -22.7494 -152.475 23.9314 1198.13 438.471 -147.689 368.792 1572.69 GPRESSURE: 251212 2516.12 35.793 -90.7865 -149.763 2391.83 158.055 -93.6552 303.151 2736.73 ENERGY: 251212 3665.8074 6803.7986 5599.3778 65.5687 -84925.4270 -649.2228 151.6249 0.0000 0.0000 -69288.4725 0.0000 -69288.4725 -69288.4725 0.0000 1321.3229 2548.2265 533610.0000 1321.3229 2548.2265 BRACKET: 7.3776e-06 0.0620172 -29577.3 -232.097 21098.3 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 746.797 PRESSURE: 251213 1093.43 -28.4002 -125.9 17.0312 1152.32 349.072 -121.183 278.696 1503.2 GPRESSURE: 251213 2168.47 4.61786 -55.8341 -199.343 2106.73 198.524 -69.4585 316.084 2405.99 ENERGY: 251213 3018.9433 6618.5981 5587.7644 62.2510 -86123.9049 -931.1002 157.0709 0.0000 0.0000 -71610.3773 0.0000 -71610.3773 -71610.3773 0.0000 1249.6518 2227.0618 533610.0000 1249.6518 2227.0618 PRESSURE: 251214 774.396 22.1978 -100.89 66.3797 831.434 254.234 -96.2416 183.161 1135.26 GPRESSURE: 251214 1920.2 -6.3986 -64.6895 -214.384 1877.68 201.118 -74.4183 312.857 2145.13 ENERGY: 251214 3128.7018 6605.1213 5579.9143 59.6709 -87305.7235 -1087.1902 162.9618 0.0000 0.0000 -72856.5437 0.0000 -72856.5437 -72856.5437 0.0000 913.6982 1981.0044 533610.0000 913.6982 1981.0044 PRESSURE: 251215 -595.025 246.361 -44.7758 288.044 -670.118 32.1469 -40.2654 -40.3204 -539.685 GPRESSURE: 251215 1577.15 -19.9533 -85.8681 -231.157 1546.25 188.435 -88.7556 297.151 1774.41 ENERGY: 251215 5442.5903 7077.2982 5576.1571 56.8145 -89620.5856 -1131.6367 176.0780 0.0000 0.0000 -72423.2843 0.0000 -72423.2843 -72423.2843 0.0000 -601.6092 1632.6056 533610.0000 -601.6092 1632.6056 BRACKET: 0.00116058 1246.17 -4.59248e+06 -1.85942e+06 2.43993e+06 PRESSURE: 251216 366.665 89.1688 -77.2537 132.39 386.488 179.471 -72.6585 107.862 636.196 GPRESSURE: 251216 1766.11 -12.0971 -75.3718 -221.592 1730.95 197.161 -81.7979 307.036 1977.6 ENERGY: 251216 3722.9169 6716.9641 5576.5509 58.2032 -88202.8902 -1146.0795 167.7915 0.0000 0.0000 -73106.5431 0.0000 -73106.5431 -73106.5431 0.0000 463.1161 1824.8860 533610.0000 463.1161 1824.8860 BRACKET: 0.000773723 683.259 -1.85942e+06 153730 2.43993e+06 PRESSURE: 251217 413.818 81.3098 -79.6022 124.627 438.73 187.071 -75.0017 115.515 694.607 GPRESSURE: 251217 1780.28 -11.5694 -74.3318 -220.938 1744.54 197.656 -81.0625 307.674 1993.09 ENERGY: 251217 3644.7766 6700.6415 5576.7806 58.3295 -88113.5942 -1142.4572 167.2967 0.0000 0.0000 -73108.2265 0.0000 -73108.2265 -73108.2265 0.0000 515.7185 1839.3026 533610.0000 515.7185 1839.3026 BRACKET: 0.000297322 251.683 -1.85942e+06 -39858.5 153730 PRESSURE: 251218 404.197 82.9095 -79.114 126.207 428.082 185.503 -74.5145 113.937 682.692 GPRESSURE: 251218 1777.33 -11.6804 -74.5475 -221.075 1741.72 197.554 -81.2147 307.542 1989.86 ENERGY: 251218 3660.5948 6703.9161 5576.7312 58.3030 -88132.0462 -1143.2468 167.3987 0.0000 0.0000 -73108.3492 0.0000 -73108.3492 -73108.3492 0.0000 504.9905 1836.3044 533610.0000 504.9905 1836.3044 BRACKET: 2.97322e-05 1.80607 -39858.5 326.629 153730 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 662.388 PRESSURE: 251219 639.324 73.1729 -47.5356 115.029 550.045 183.795 -43.1673 111.616 884.77 GPRESSURE: 251219 1502 -9.46111 -54.0994 -219.15 1506.55 215.238 -57.74 319.858 1763.84 ENERGY: 251219 2877.2744 6586.2556 5567.3043 57.9428 -89133.2899 -1293.9236 173.2642 0.0000 0.0000 -75165.1722 0.0000 -75165.1722 -75165.1722 0.0000 691.3795 1590.7961 533610.0000 691.3795 1590.7961 PRESSURE: 251220 591.855 59.007 -20.3415 99.4219 394.345 182.76 -16.2044 109.969 839.785 GPRESSURE: 251220 1267.79 -6.0663 -30.7286 -217.985 1306.8 234.476 -33.0375 333.375 1575.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251220 2843.5792 6601.4009 5561.0522 57.9690 -90118.1780 -1371.1389 179.5188 0.0000 0.0000 -76245.7967 0.0000 -76245.7967 -76245.7967 0.0000 608.6615 1383.5088 533610.0000 608.6615 1383.5088 PRESSURE: 251221 -297.403 18.8041 52.0331 56.3361 -735.286 192.082 55.708 118.067 -11.9676 GPRESSURE: 251221 973.073 31.7964 52.6705 -207.254 1022.85 283.4 33.6722 371.446 1323.25 ENERGY: 251221 5075.2887 7080.2108 5557.8139 59.1737 -92038.9355 -1270.8107 193.1953 0.0000 0.0000 -75344.0638 0.0000 -75344.0638 -75344.0638 0.0000 -348.2190 1106.3887 533610.0000 -348.2190 1106.3887 BRACKET: 0.00114522 1080.62 -4.12828e+06 -1.51887e+06 3.95011e+06 PRESSURE: 251222 443.232 48.0804 -3.8716 87.6844 186.183 183.259 0.135515 110.124 703.594 GPRESSURE: 251222 1156.77 -2.21692 -14.7484 -217.08 1210.29 246.302 -17.7078 341.881 1487.21 ENERGY: 251222 3162.2225 6671.9945 5558.9149 58.1529 -90665.0411 -1380.6874 183.2084 0.0000 0.0000 -76411.2352 0.0000 -76411.2352 -76411.2352 0.0000 444.3364 1284.7565 533610.0000 444.3364 1284.7565 BRACKET: 0.000763477 1067.17 -1.51887e+06 -18147.3 3.95011e+06 PRESSURE: 251223 391.697 45.0535 0.649057 84.4503 119.189 183.592 4.62295 110.369 655.833 GPRESSURE: 251223 1131.22 -0.785192 -10.1207 -216.732 1187.57 249.486 -13.5241 344.222 1466.58 ENERGY: 251223 3282.7029 6697.6089 5558.5257 58.2194 -90803.9426 -1378.9053 184.1709 0.0000 0.0000 -76401.6202 0.0000 -76401.6202 -76401.6202 0.0000 388.9062 1261.7912 533610.0000 388.9062 1261.7912 BRACKET: 0.000269621 165.438 -1.51887e+06 -18147.3 368868 PRESSURE: 251224 438.318 47.7799 -3.42637 87.3632 179.736 183.288 0.57743 110.144 699.055 GPRESSURE: 251224 1154.15 -2.0848 -14.2975 -217.049 1207.98 246.617 -17.2953 342.111 1485.11 ENERGY: 251224 3173.5560 6674.4143 5558.8731 58.1592 -90678.9483 -1380.5893 183.3043 0.0000 0.0000 -76411.2307 0.0000 -76411.2307 -76411.2307 0.0000 439.0364 1282.4150 533610.0000 439.0364 1282.4150 BRACKET: 0.000220235 165.438 -1.51887e+06 -18147.3 20485.5 PRESSURE: 251225 440.89 47.9368 -3.65903 87.5309 183.109 183.272 0.346498 110.133 701.431 GPRESSURE: 251225 1155.52 -2.15405 -14.5333 -217.065 1209.19 246.452 -17.5109 341.991 1486.21 ENERGY: 251225 3167.6243 6673.1482 5558.8948 58.1559 -90671.6917 -1380.6427 183.2542 0.0000 0.0000 -76411.2569 0.0000 -76411.2569 -76411.2569 0.0000 441.8101 1283.6374 533610.0000 441.8101 1283.6374 BRACKET: 5.48729e-06 0.0262425 -18147.3 331.591 20485.5 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 502.979 PRESSURE: 251226 561.103 -28.3875 -15.7679 9.85384 426.664 217.354 -12.2123 143.677 852.34 GPRESSURE: 251226 931.88 1.00833 -21.4253 -205.029 983.304 226.326 -21.3681 316.771 1243.52 ENERGY: 251226 2688.0392 6503.8759 5549.2302 58.7844 -91501.9477 -1527.5619 188.5948 0.0000 0.0000 -78040.9851 0.0000 -78040.9851 -78040.9851 0.0000 613.3690 1052.9032 533610.0000 613.3690 1052.9032 PRESSURE: 251227 486.051 -94.936 -0.411549 -58.0474 467.309 244.749 2.69395 170.534 798.616 GPRESSURE: 251227 735.183 2.45599 -23.9147 -195.586 779.992 208.06 -21.2612 293.298 1028.62 ENERGY: 251227 2744.7362 6445.9923 5542.0789 59.7585 -92322.3720 -1618.3543 194.2302 0.0000 0.0000 -78953.9301 0.0000 -78953.9301 -78953.9301 0.0000 583.9923 847.9301 533610.0000 583.9923 847.9301 PRESSURE: 251228 -212.301 -230.182 76.9067 -195.999 -55.6196 303.48 79.1122 228.19 83.6929 GPRESSURE: 251228 433.117 -10.2055 -21.9631 -194.229 452.736 184.478 -11.319 257.453 695.851 ENERGY: 251228 4352.8841 6625.4598 5535.5071 62.7403 -93933.5320 -1610.7962 206.3855 0.0000 0.0000 -78761.3514 0.0000 -78761.3514 -78761.3514 0.0000 -61.4093 527.2350 533610.0000 -61.4093 527.2350 BRACKET: 0.00119258 912.945 -3.18212e+06 -1.43046e+06 1.98918e+06 PRESSURE: 251229 277.113 -150.022 28.3327 -114.291 340.263 266.193 31.0533 191.518 588.517 GPRESSURE: 251229 589.113 0.69188 -23.4454 -191.022 625.455 194.906 -18.3665 275.372 868.593 ENERGY: 251229 3191.1108 6477.1016 5538.0024 60.8649 -93016.1390 -1649.1152 199.2835 0.0000 0.0000 -79198.8911 0.0000 -79198.8911 -79198.8911 0.0000 401.9640 694.3871 533610.0000 401.9640 694.3871 BRACKET: 0.000795051 437.54 -1.43046e+06 -17414.9 1.98918e+06 PRESSURE: 251230 239.171 -157.677 32.7039 -122.1 312.075 269.274 35.373 194.538 549.156 GPRESSURE: 251230 571.263 0.13056 -23.2597 -190.771 606.277 193.403 -17.7998 273.19 849.009 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251230 3277.9560 6486.1855 5537.6004 61.0322 -93108.4574 -1649.6788 199.9763 0.0000 0.0000 -79195.3858 0.0000 -79195.3858 -79195.3858 0.0000 366.8006 675.5164 533610.0000 366.8006 675.5164 BRACKET: 0.000385469 244.961 -1.43046e+06 -17414.9 171688 PRESSURE: 251231 273.425 -150.785 28.766 -115.069 337.563 266.496 31.4815 191.815 584.696 GPRESSURE: 251231 587.307 0.638361 -23.4277 -190.994 623.522 194.752 -18.3117 275.151 866.614 ENERGY: 251231 3199.5075 6477.9584 5537.9607 60.8815 -93025.3767 -1649.2113 199.3526 0.0000 0.0000 -79198.9275 0.0000 -79198.9275 -79198.9275 0.0000 398.5614 692.4809 533610.0000 398.5614 692.4809 BRACKET: 4.55092e-05 3.54168 -17414.9 1436.59 171688 PRESSURE: 251232 273.794 -150.71 28.7226 -114.992 337.834 266.465 31.4386 191.785 585.08 GPRESSURE: 251232 587.487 0.643092 -23.4297 -190.997 623.715 194.767 -18.3173 275.172 866.812 ENERGY: 251232 3198.6649 6477.8722 5537.9649 60.8798 -93024.4533 -1649.2021 199.3457 0.0000 0.0000 -79198.9279 0.0000 -79198.9279 -79198.9279 0.0000 398.9025 692.6711 533610.0000 398.9025 692.6711 BRACKET: 4.55092e-06 0.0368302 -17414.9 -449.065 1436.59 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 513.071 PRESSURE: 251233 128.064 -163.651 22.8773 -129.559 214.305 268.568 24.9666 193.461 379.614 GPRESSURE: 251233 419.862 -20.7595 -15.9518 -202.595 434.224 206.014 -5.08974 284.155 666.333 ENERGY: 251233 2738.2745 6366.3983 5529.5538 61.5908 -93861.6225 -1757.9659 204.8591 0.0000 0.0000 -80718.9120 0.0000 -80718.9120 -80718.9120 0.0000 240.6609 506.8064 533610.0000 240.6609 506.8064 PRESSURE: 251234 -214.453 -181.146 16.2123 -148.679 -98.0247 279.029 17.6749 203.496 11.2486 GPRESSURE: 251234 287.3 -50.8735 -2.81581 -224.509 272.795 220.189 14.7926 295.272 498.388 ENERGY: 251234 2742.7803 6369.7446 5523.4011 62.7730 -94692.5499 -1797.6080 210.6511 0.0000 0.0000 -81580.8078 0.0000 -81580.8078 -81580.8078 0.0000 -100.4095 352.8273 533610.0000 -100.4095 352.8273 PRESSURE: 251235 -1435.62 -287.277 61.0503 -258.061 -1230.52 306.086 61.2596 229.699 -1153.5 GPRESSURE: 251235 206.97 -199.741 79.4229 -368.711 92.8058 248.687 130.211 309.245 325.073 ENERGY: 251235 4279.0404 6710.9716 5518.0506 66.5355 -96335.4809 -1548.3560 223.0706 0.0000 0.0000 -81086.1682 0.0000 -81086.1682 -81086.1682 0.0000 -1273.2131 208.2830 533610.0000 -1273.2131 208.2830 BRACKET: 0.00106897 861.896 -3.36931e+06 -1.44285e+06 2.99464e+06 PRESSURE: 251236 -553.017 -200.238 17.236 -168.869 -410.582 289.132 18.2756 213.311 -324.726 GPRESSURE: 251236 224.558 -81.9712 12.3262 -251.409 184.664 231.096 36.4641 303.148 408.811 ENERGY: 251236 3027.5416 6436.2502 5520.5453 63.8356 -95250.0198 -1774.8804 214.7194 0.0000 0.0000 -81762.0081 0.0000 -81762.0081 -81762.0081 0.0000 -429.4417 272.6775 533610.0000 -429.4417 272.6775 BRACKET: 0.000712647 675.84 -1.44285e+06 -49442.4 2.99464e+06 PRESSURE: 251237 -628.994 -205.254 18.4748 -174.1 -480.961 291.242 19.4313 215.364 -398.309 GPRESSURE: 251237 215.579 -89.6764 16.274 -258.49 169.927 233.268 42.0353 304.577 394.12 ENERGY: 251237 3110.9781 6455.2611 5520.1093 64.0690 -95359.0608 -1764.5455 215.5325 0.0000 0.0000 -81757.6562 0.0000 -81757.6562 -81757.6562 0.0000 -502.7544 259.8753 533610.0000 -502.7544 259.8753 BRACKET: 0.000287794 181.2 -1.44285e+06 -49442.4 234417 PRESSURE: 251238 -566.059 -201.077 17.4218 -169.746 -422.66 289.499 18.4469 213.668 -337.397 GPRESSURE: 251238 222.903 -83.2721 12.9874 -252.595 182.023 231.476 37.3987 303.402 406.17 ENERGY: 251238 3041.4468 6439.4286 5520.4662 63.8758 -95269.0605 -1773.2305 214.8609 0.0000 0.0000 -81762.2126 0.0000 -81762.2126 -81762.2126 0.0000 -442.0388 270.3654 533610.0000 -442.0388 270.3654 BRACKET: 4.72059e-05 4.55635 -49442.4 -167.559 234417 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 505.006 PRESSURE: 251239 -857.324 -104.608 -0.904343 -75.5983 -735.505 247.096 -1.08438 171.122 -611.682 GPRESSURE: 251239 -54.9706 -19.384 3.36556 -175.105 -54.3974 208.045 18.1141 280.864 158.266 ENERGY: 251239 2773.8167 6392.4618 5511.6965 64.3482 -96046.4035 -1985.4951 220.6164 0.0000 0.0000 -83068.9589 0.0000 -83068.9589 -83068.9589 0.0000 -734.8369 16.2994 533610.0000 -734.8369 16.2994 PRESSURE: 251240 -1279.09 -52.0518 -1.20966 -25.3629 -1191.97 207.431 -2.59477 131.316 -1039.73 GPRESSURE: 251240 -244.151 -0.0661963 5.42738 -144.968 -226.815 193.104 16.0732 263.718 -28.8743 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251240 2930.4073 6434.8876 5505.1805 65.2901 -96817.6790 -2064.3213 226.6716 0.0000 0.0000 -83719.5632 0.0000 -83719.5632 -83719.5632 0.0000 -1170.2636 -166.6135 533610.0000 -1170.2636 -166.6135 PRESSURE: 251241 -2648.53 37.5814 14.396 59.6278 -2644.56 144.097 10.6008 67.6996 -2453.86 GPRESSURE: 251241 -531.75 16.4719 10.6712 -106.638 -475.552 173.551 14.0629 238.846 -311.121 ENERGY: 251241 4449.5142 6766.6117 5498.8839 68.5755 -98344.5509 -2040.6157 239.6810 0.0000 0.0000 -83361.9003 0.0000 -83361.9003 -83361.9003 0.0000 -2582.3168 -439.4743 533610.0000 -2582.3168 -439.4743 BRACKET: 0.00101891 650.604 -2.80671e+06 -1.06151e+06 2.10644e+06 PRESSURE: 251242 -1658.83 -22.3854 2.92037 2.75186 -1595.25 182.987 0.729743 106.778 -1427.31 GPRESSURE: 251242 -351.484 7.15771 7.26114 -130.583 -322.761 185.675 15.593 254.429 -135.361 ENERGY: 251242 3265.3535 6508.0108 5502.0837 66.1806 -97330.2334 -2080.1004 230.8862 0.0000 0.0000 -83837.8190 0.0000 -83837.8190 -83837.8190 0.0000 -1560.4609 -269.8689 533610.0000 -1560.4609 -269.8689 BRACKET: 0.000679273 475.919 -1.06151e+06 11276.7 2.10644e+06 PRESSURE: 251243 -1617.29 -25.2834 2.36708 0.00910604 -1551.24 185.323 0.257007 109.123 -1384.76 GPRESSURE: 251243 -341.288 6.53446 7.08206 -131.927 -313.764 186.363 15.6454 255.306 -125.288 ENERGY: 251243 3223.7716 6499.1755 5502.3482 66.0821 -97279.0852 -2079.6346 230.4587 0.0000 0.0000 -83836.8836 0.0000 -83836.8836 -83836.8836 0.0000 -1517.7622 -260.1132 533610.0000 -1517.7622 -260.1132 BRACKET: 0.000474949 475.919 -93895.3 11276.7 2.10644e+06 PRESSURE: 251244 -1654.33 -22.697 2.85945 2.45701 -1590.48 183.237 0.677481 107.029 -1422.69 GPRESSURE: 251244 -350.395 7.09121 7.24182 -130.727 -321.802 185.748 15.5983 254.523 -134.286 ENERGY: 251244 3260.8009 6507.0451 5502.1117 66.1699 -97324.7400 -2080.0618 230.8402 0.0000 0.0000 -83837.8341 0.0000 -83837.8341 -83837.8341 0.0000 -1555.8349 -268.8277 533610.0000 -1555.8349 -268.8277 BRACKET: 2.27026e-05 0.950431 -93895.3 -7.3829 11276.7 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 420.262 PRESSURE: 251245 -1454.91 -29.7861 5.44874 -6.95356 -1445.96 176.195 2.13437 99.8591 -1231.03 GPRESSURE: 251245 -494.092 6.68757 14.6471 -117.56 -466.204 179.025 19.0347 243.317 -283.601 ENERGY: 251245 2808.1085 6373.0243 5493.0008 65.5650 -97839.7435 -2172.5447 236.1357 0.0000 0.0000 -85036.4539 0.0000 -85036.4539 -85036.4539 0.0000 -1377.3030 -414.6324 533610.0000 -1377.3030 -414.6324 PRESSURE: 251246 -1408.07 -33.7371 0.736858 -13.226 -1465.94 186.59 -3.70993 110.127 -1204.73 GPRESSURE: 251246 -619.725 4.74227 20.634 -105.532 -592.377 173.878 21.1149 233.792 -412.979 ENERGY: 251246 2767.0418 6326.2921 5485.9019 65.2395 -98353.5209 -2224.0997 241.6840 0.0000 0.0000 -85691.4613 0.0000 -85691.4613 -85691.4613 0.0000 -1359.5814 -541.6940 533610.0000 -1359.5814 -541.6940 PRESSURE: 251247 -1773.34 -20.1711 -30.7576 -4.30287 -2003.04 254.491 -37.4692 177.774 -1635.44 GPRESSURE: 251247 -812.847 -4.72928 27.5849 -85.9466 -786.273 167.547 20.2847 220.071 -610.794 ENERGY: 251247 3914.5206 6483.5435 5477.7821 65.4468 -99377.6215 -2199.9575 253.5389 0.0000 0.0000 -85382.7471 0.0000 -85382.7471 -85382.7471 0.0000 -1803.9418 -736.6378 533610.0000 -1803.9418 -736.6378 BRACKET: 0.00104809 655.007 -2.65255e+06 -1.09965e+06 1.98846e+06 PRESSURE: 251248 -1468.49 -32.5457 -6.7193 -13.6907 -1581.55 203.985 -11.9739 127.432 -1285.32 GPRESSURE: 251248 -697.988 2.36783 24.0199 -97.7026 -670.94 171.045 21.7366 228.03 -493.103 ENERGY: 251248 2990.5081 6342.8816 5482.0746 65.1808 -98719.3159 -2235.5997 245.7965 0.0000 0.0000 -85828.4742 0.0000 -85828.4742 -85828.4742 0.0000 -1445.1186 -620.6769 533610.0000 -1445.1186 -620.6769 BRACKET: 0.000698725 445.727 -1.09965e+06 -500.7 1.98846e+06 PRESSURE: 251249 -1487.66 -31.9062 -8.45282 -13.3498 -1611.4 207.953 -13.8531 131.384 -1308.55 GPRESSURE: 251249 -711.043 1.83472 24.5332 -96.3763 -684.053 170.599 21.7516 227.083 -506.449 ENERGY: 251249 3052.9464 6350.3723 5481.4942 65.1857 -98785.2262 -2235.3714 246.5519 0.0000 0.0000 -85824.0472 0.0000 -85824.0472 -85824.0472 0.0000 -1469.2023 -633.8486 533610.0000 -1469.2023 -633.8486 BRACKET: 0.000294176 137.013 -1.09965e+06 -500.7 197456 PRESSURE: 251250 -1470.3 -32.4877 -6.88816 -13.6625 -1584.41 204.37 -12.1573 127.815 -1287.52 GPRESSURE: 251250 -699.311 2.31614 24.0715 -97.5686 -672.268 170.998 21.7384 227.933 -494.454 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251250 2996.4493 6343.5677 5482.0150 65.1811 -98725.9102 -2235.6091 245.8719 0.0000 0.0000 -85828.4343 0.0000 -85828.4343 -85828.4343 0.0000 -1447.4103 -622.0113 533610.0000 -1447.4103 -622.0113 BRACKET: 0.000253722 137.013 -1.09965e+06 -500.7 19294.1 PRESSURE: 251251 -1468.67 -32.5397 -6.73621 -13.6877 -1581.83 204.024 -11.9923 127.47 -1285.54 GPRESSURE: 251251 -698.12 2.36286 24.025 -97.689 -671.073 171.04 21.7368 228.02 -493.238 ENERGY: 251251 2991.0992 6342.9496 5482.0686 65.1808 -98719.9753 -2235.6010 245.8040 0.0000 0.0000 -85828.4741 0.0000 -85828.4741 -85828.4741 0.0000 -1445.3463 -620.8103 533610.0000 -1445.3463 -620.8103 BRACKET: 0.000249676 137.013 -1.09965e+06 -500.7 1478.74 PRESSURE: 251252 -1468.55 -32.5436 -6.72501 -13.6896 -1581.64 203.998 -11.9801 127.445 -1285.39 GPRESSURE: 251252 -698.032 2.36622 24.0216 -97.6979 -670.985 171.043 21.7367 228.027 -493.148 ENERGY: 251252 2990.7076 6342.9045 5482.0726 65.1808 -98719.5385 -2235.6002 245.7990 0.0000 0.0000 -85828.4741 0.0000 -85828.4741 -85828.4741 0.0000 -1445.1952 -620.7217 533610.0000 -1445.1952 -620.7217 BRACKET: 0.000249378 137.013 -1.09965e+06 -500.7 167.823 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 340.069 PRESSURE: 251253 -1179.05 -50.3317 -0.504764 -33.7206 -1279.76 252.008 -6.80009 175.338 -972.922 GPRESSURE: 251253 -808.829 1.42477 27.6457 -86.6817 -792.636 193.299 25.0984 247.589 -593.903 ENERGY: 251253 2655.6320 6187.6721 5473.7182 63.6641 -99114.2179 -2345.8965 250.3248 0.0000 0.0000 -86829.1034 0.0000 -86829.1034 -86829.1034 0.0000 -1143.9102 -731.7895 533610.0000 -1143.9102 -731.7895 PRESSURE: 251254 -1006.67 -69.2717 6.73947 -54.9035 -1118.59 308.71 -0.596065 231.925 -783.98 GPRESSURE: 251254 -906.38 -0.562024 30.5045 -77.0727 -905.675 216.844 27.7833 268.494 -680.517 ENERGY: 251254 2636.6622 6105.5674 5466.9433 62.4258 -99508.2590 -2423.3246 255.0493 0.0000 0.0000 -87404.9356 0.0000 -87404.9356 -87404.9356 0.0000 -969.7471 -830.8573 533610.0000 -969.7471 -830.8573 PRESSURE: 251255 -1017.07 -109.146 12.9733 -99.2634 -1216.83 442.126 3.55736 365.109 -772.155 GPRESSURE: 251255 -1058.44 -7.03725 28.6115 -61.2466 -1107.47 268.342 25.4264 314.255 -807.315 ENERGY: 251255 3544.2236 6156.6092 5458.0425 60.7783 -100294.0048 -2478.4695 265.0950 0.0000 0.0000 -87287.7256 0.0000 -87287.7256 -87287.7256 0.0000 -1002.0163 -991.0768 533610.0000 -1002.0163 -991.0768 BRACKET: 0.00107125 575.832 -2.20588e+06 -1.02015e+06 1.3514e+06 PRESSURE: 251256 -952.745 -86.1852 11.6767 -73.7491 -1092.29 363.501 3.44512 286.616 -719.677 GPRESSURE: 251256 -979.401 -2.99151 31.5132 -69.7229 -996.501 238.264 28.6458 287.593 -743.215 ENERGY: 251256 2872.8127 6092.7501 5462.3549 61.5811 -99847.0916 -2463.6575 259.2785 0.0000 0.0000 -87561.9717 0.0000 -87561.9717 -87561.9717 0.0000 -921.5715 -906.3726 533610.0000 -921.5715 -906.3726 BRACKET: 0.000714169 274.246 -1.02015e+06 -735.311 1.3514e+06 PRESSURE: 251257 -952.204 -88.4465 12.1315 -76.2659 -1096.6 371.09 3.78151 294.192 -717.933 GPRESSURE: 251257 -988.24 -3.35171 31.486 -68.8059 -1008.07 241.181 28.5958 290.191 -750.63 ENERGY: 251257 2921.5215 6095.0208 5461.8341 61.4848 -99891.8326 -2467.1388 259.8486 0.0000 0.0000 -87559.2615 0.0000 -87559.2615 -87559.2615 0.0000 -922.2453 -915.6454 533610.0000 -922.2453 -915.6454 BRACKET: 0.000348255 157.036 -1.02015e+06 -735.311 134117 PRESSURE: 251258 -952.621 -86.4111 11.7254 -74.0005 -1092.64 364.257 3.482 287.371 -719.434 GPRESSURE: 251258 -980.294 -3.02721 31.5132 -69.6307 -997.663 238.555 28.6435 287.852 -743.968 ENERGY: 251258 2877.4996 6092.9357 5462.3019 61.5714 -99851.5667 -2464.0253 259.3354 0.0000 0.0000 -87561.9480 0.0000 -87561.9480 -87561.9480 0.0000 -921.5656 -907.3081 533610.0000 -921.5656 -907.3081 BRACKET: 0.000311664 157.036 -1.02015e+06 -735.311 12747.6 PRESSURE: 251259 -952.731 -86.2078 11.6811 -73.7743 -1092.33 363.576 3.44833 286.691 -719.652 GPRESSURE: 251259 -979.491 -2.99519 31.5127 -69.7138 -996.617 238.293 28.6451 287.618 -743.29 ENERGY: 251259 2873.2795 6092.7682 5462.3496 61.5802 -99847.5387 -2463.6945 259.2842 0.0000 0.0000 -87561.9715 0.0000 -87561.9715 -87561.9715 0.0000 -921.5699 -906.4660 533610.0000 -921.5699 -906.4660 BRACKET: 0.000308005 157.036 -1.02015e+06 -735.311 612.927 PRESSURE: 251260 -952.741 -86.1913 11.6779 -73.7559 -1092.3 363.521 3.446 286.636 -719.67 GPRESSURE: 251260 -979.425 -2.99248 31.5131 -69.7204 -996.533 238.272 28.6457 287.6 -743.235 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251260 2872.9395 6092.7550 5462.3535 61.5809 -99847.2130 -2463.6676 259.2801 0.0000 0.0000 -87561.9716 0.0000 -87561.9716 -87561.9716 0.0000 -921.5709 -906.3978 533610.0000 -921.5709 -906.3978 BRACKET: 0.000307709 157.036 -1.02015e+06 -735.311 -368.907 PRESSURE: 251261 -952.744 -86.1868 11.6769 -73.7509 -1092.3 363.506 3.44527 286.621 -719.675 GPRESSURE: 251261 -979.408 -2.99178 31.5131 -69.7223 -996.509 238.266 28.6457 287.594 -743.221 ENERGY: 251261 2872.8458 6092.7514 5462.3545 61.5811 -99847.1234 -2463.6602 259.2789 0.0000 0.0000 -87561.9719 0.0000 -87561.9719 -87561.9719 0.0000 -921.5714 -906.3792 533610.0000 -921.5714 -906.3792 BRACKET: 1.10492e-07 0.000213179 -735.311 -639.762 -368.907 PRESSURE: 251262 -952.743 -86.1872 11.677 -73.7514 -1092.3 363.508 3.44534 286.623 -719.675 GPRESSURE: 251262 -979.409 -2.99187 31.5131 -69.7221 -996.512 238.266 28.6457 287.595 -743.222 ENERGY: 251262 2872.8551 6092.7517 5462.3544 61.5811 -99847.1323 -2463.6609 259.2791 0.0000 0.0000 -87561.9718 0.0000 -87561.9718 -87561.9718 0.0000 -921.5713 -906.3811 533610.0000 -921.5713 -906.3811 BRACKET: 3.69766e-08 0.000138619 -735.311 -639.762 -612.671 PRESSURE: 251263 -952.743 -86.1868 11.677 -73.751 -1092.3 363.506 3.44528 286.621 -719.675 GPRESSURE: 251263 -979.408 -2.99178 31.5131 -69.7223 -996.51 238.266 28.6457 287.594 -743.221 ENERGY: 251263 2872.8467 6092.7514 5462.3545 61.5811 -99847.1242 -2463.6602 259.2790 0.0000 0.0000 -87561.9718 0.0000 -87561.9718 -87561.9718 0.0000 -921.5713 -906.3794 533610.0000 -921.5713 -906.3794 BRACKET: 2.96251e-08 0.000138619 -735.311 -639.762 -637.055 PRESSURE: 251264 -952.744 -86.1868 11.6769 -73.7509 -1092.3 363.506 3.44526 286.621 -719.675 GPRESSURE: 251264 -979.408 -2.99176 31.5131 -69.7223 -996.509 238.266 28.6457 287.594 -743.221 ENERGY: 251264 2872.8458 6092.7514 5462.3545 61.5811 -99847.1234 -2463.6602 259.2789 0.0000 0.0000 -87561.9718 0.0000 -87561.9718 -87561.9718 0.0000 -921.5713 -906.3792 533610.0000 -921.5713 -906.3792 BRACKET: 2.88899e-08 0.000138619 -735.311 -639.762 -639.487 PRESSURE: 251265 -952.744 -86.1868 11.6769 -73.7509 -1092.3 363.506 3.44526 286.621 -719.675 GPRESSURE: 251265 -979.408 -2.99177 31.5131 -69.7223 -996.509 238.266 28.6457 287.594 -743.221 ENERGY: 251265 2872.8458 6092.7514 5462.3545 61.5811 -99847.1233 -2463.6602 259.2789 0.0000 0.0000 -87561.9718 0.0000 -87561.9718 -87561.9718 0.0000 -921.5713 -906.3792 533610.0000 -921.5713 -906.3792 BRACKET: 2.88164e-08 0.000138619 -735.311 -639.762 -639.729 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 351.007 PRESSURE: 251266 -1083.66 -62.9913 10.6694 -52.9634 -1144.17 318.391 1.24463 241.396 -803.066 GPRESSURE: 251266 -1113.49 13.2731 24.2133 -47.9708 -1117.88 226.821 14.9366 270.093 -880.191 ENERGY: 251266 2628.0573 5989.2340 5454.3695 60.5901 -100352.2133 -2574.1211 263.6898 0.0000 0.0000 -88530.3937 0.0000 -88530.3937 -88530.3937 0.0000 -1010.2989 -1037.1878 533610.0000 -1010.2989 -1037.1878 PRESSURE: 251267 -1330.14 -39.7583 7.12166 -32.1384 -1322.94 284.45 -3.49628 207.345 -1004.76 GPRESSURE: 251267 -1232.88 28.6455 15.0048 -26.8417 -1227.03 215.304 -0.527284 252.376 -1000.68 ENERGY: 251267 2634.4108 5947.8161 5447.7665 59.8864 -100858.8765 -2650.6158 268.2920 0.0000 0.0000 -89151.3205 0.0000 -89151.3205 -89151.3205 0.0000 -1219.2804 -1153.5286 533610.0000 -1219.2804 -1153.5286 PRESSURE: 251268 -2179.12 9.08264 -10.384 11.8865 -2059.15 249.622 -23.3882 172.297 -1764.44 GPRESSURE: 251268 -1435.48 57.1079 -5.46332 13.8152 -1408.93 193.361 -33.42 217.28 -1195.92 ENERGY: 251268 3395.3440 6054.1364 5438.8073 59.3278 -101876.5950 -2707.6142 278.0701 0.0000 0.0000 -89358.5237 0.0000 -89358.5237 -89358.5237 0.0000 -2000.9016 -1346.7751 533610.0000 -2000.9016 -1346.7751 PRESSURE: 251269 -5377.24 146.641 -74.2927 139.813 -4984.23 273.43 -92.0694 195.665 -4683.53 GPRESSURE: 251269 -1712.14 109.417 -38.7858 93.8258 -1597.79 151.873 -92.6857 144.89 -1407.22 ENERGY: 251269 7888.9280 7080.2746 5438.5684 61.5659 -103927.0843 -2432.2698 299.9213 0.0000 0.0000 -85590.0959 0.0000 -85590.0959 -85590.0959 0.0000 -5015.0003 -1572.3831 533610.0000 -5015.0003 -1572.3831 BRACKET: 0.00195465 3768.43 -1.37531e+06 736316 5.25137e+06 PRESSURE: 251270 -1827.99 -8.70089 -2.39986 -4.21532 -1744.97 256.875 -14.5708 179.627 -1445.31 GPRESSURE: 251270 -1369.77 47.4751 1.75212 -0.177571 -1351.01 200.8 -21.8603 229.444 -1134.45 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251270 3017.2398 5987.6119 5441.2836 59.3952 -101520.5628 -2701.9859 274.5688 0.0000 0.0000 -89442.4495 0.0000 -89442.4495 -89442.4495 0.0000 -1672.7560 -1285.0762 533610.0000 -1672.7560 -1285.0762 BRACKET: 0.000651549 291.129 -1.37531e+06 1114.18 736316 PRESSURE: 251271 -1769.09 -11.8971 -1.15541 -7.09807 -1693.17 258.799 -13.1711 181.565 -1392.19 GPRESSURE: 251271 -1356.95 45.6464 3.09803 -2.8057 -1339.54 202.217 -19.7059 231.724 -1122.2 ENERGY: 251271 2959.9968 5978.7802 5441.8230 59.4229 -101454.2872 -2699.2507 273.9265 0.0000 0.0000 -89439.5886 0.0000 -89439.5886 -89439.5886 0.0000 -1618.1509 -1272.9006 533610.0000 -1618.1509 -1272.9006 BRACKET: 0.000269915 83.9258 -136237 1114.18 736316 PRESSURE: 251272 -1822.01 -9.02274 -2.27136 -4.50583 -1739.7 257.059 -14.4268 179.812 -1439.91 GPRESSURE: 251272 -1368.5 47.2919 1.88766 -0.440898 -1349.87 200.942 -21.6441 229.672 -1133.24 ENERGY: 251272 3011.3272 5986.6792 5441.3364 59.3978 -101513.9350 -2701.7363 274.5044 0.0000 0.0000 -89442.4263 0.0000 -89442.4263 -89442.4263 0.0000 -1667.2038 -1283.8693 533610.0000 -1667.2038 -1283.8693 BRACKET: 0.000231752 83.9258 -12617 1114.18 736316 PRESSURE: 251273 -1827.39 -8.73331 -2.38665 -4.2446 -1744.44 256.893 -14.556 179.645 -1444.77 GPRESSURE: 251273 -1369.64 47.4566 1.766 -0.20408 -1350.9 200.815 -21.8384 229.467 -1134.33 ENERGY: 251273 3016.6466 5987.5181 5441.2888 59.3955 -101519.8999 -2701.9612 274.5623 0.0000 0.0000 -89442.4497 0.0000 -89442.4497 -89442.4497 0.0000 -1672.1997 -1284.9555 533610.0000 -1672.1997 -1284.9555 BRACKET: 4.24037e-06 0.0233597 -12617 -258.904 1114.18 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 326.008 PRESSURE: 251274 -2419.63 58.8584 28.6234 58.4457 -2341.19 203.54 14.4283 126.172 -2083.03 GPRESSURE: 251274 -1550.15 40.6761 28.8392 -4.33182 -1523.89 209.201 -3.43672 222.84 -1343.04 ENERGY: 251274 2836.5506 5910.1466 5426.7324 58.7867 -102557.1436 -2806.4642 283.1008 0.0000 0.0000 -90848.2909 0.0000 -90848.2909 -90848.2909 0.0000 -2281.2846 -1472.3624 533610.0000 -2281.2846 -1472.3624 PRESSURE: 251275 -3472.63 135.518 69.4689 130.204 -3411.94 149.695 53.2482 72.2075 -3181.88 GPRESSURE: 251275 -1690.75 40.2556 66.3207 -1.32454 -1650.56 222.417 25.3795 221.187 -1492.76 ENERGY: 251275 3737.0361 6066.0561 5417.3242 59.0709 -103606.0238 -2797.9920 292.3554 0.0000 0.0000 -90832.1731 0.0000 -90832.1731 -90832.1731 0.0000 -3355.4830 -1611.3550 533610.0000 -3355.4830 -1611.3550 BRACKET: 0.00128767 1405.84 -3.26008e+06 -1.0961e+06 1.16964e+06 PRESSURE: 251276 -2876.06 95.2177 46.9061 92.4091 -2805.42 177.044 31.7207 99.617 -2563.42 GPRESSURE: 251276 -1623.96 39.476 45.3996 -3.9117 -1591.74 214.798 8.88274 221.075 -1424.36 ENERGY: 251276 3138.1629 5956.7298 5421.4845 58.8096 -103068.4693 -2816.7519 287.5353 0.0000 0.0000 -91022.4990 0.0000 -91022.4990 -91022.4990 0.0000 -2748.2991 -1546.6884 533610.0000 -2748.2991 -1546.6884 BRACKET: 0.000643835 190.326 -1.0961e+06 -6074.29 1.16964e+06 PRESSURE: 251277 -2930.21 99.1405 48.9867 96.0813 -2860.5 174.284 33.6978 96.8515 -2619.96 GPRESSURE: 251277 -1631.13 39.4456 47.3082 -3.76423 -1598.19 215.467 10.3485 220.98 -1432.01 ENERGY: 251277 3184.8569 5964.8581 5421.0072 58.8247 -103122.0944 -2816.2575 288.0089 0.0000 0.0000 -91020.7961 0.0000 -91020.7961 -91020.7961 0.0000 -2803.5573 -1553.7791 533610.0000 -2803.5573 -1553.7791 BRACKET: 0.00034764 174.208 -1.0961e+06 -6074.29 109675 PRESSURE: 251278 -2881.42 95.6089 47.1123 92.7752 -2810.87 176.768 31.9167 99.3409 -2569.02 GPRESSURE: 251278 -1624.68 39.472 45.5887 -3.89784 -1592.39 214.864 9.02741 221.065 -1425.14 ENERGY: 251278 3142.7018 5957.5147 5421.4362 58.8110 -103073.8299 -2816.7160 287.5825 0.0000 0.0000 -91022.4996 0.0000 -91022.4996 -91022.4996 0.0000 -2753.7698 -1547.4030 533610.0000 -2753.7698 -1547.4030 BRACKET: 3.29106e-05 1.70346 -6074.29 5484.02 109675 PRESSURE: 251279 -2878.81 95.4198 47.0125 92.5983 -2808.22 176.901 31.8218 99.4743 -2566.3 GPRESSURE: 251279 -1624.33 39.4747 45.4972 -3.90377 -1592.07 214.831 8.95752 221.069 -1424.76 ENERGY: 251279 3140.4951 5957.1330 5421.4597 58.8104 -103071.2285 -2816.7338 287.5596 0.0000 0.0000 -91022.5047 0.0000 -91022.5047 -91022.5047 0.0000 -2751.1133 -1547.0567 533610.0000 -2751.1133 -1547.0567 BRACKET: 3.29106e-06 0.00561563 -6074.29 -126.655 5484.02 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 251.816 PRESSURE: 251280 -2704.11 99.6614 61.8338 94.6245 -2649.8 185.353 45.9774 107.948 -2392.87 GPRESSURE: 251280 -1721.73 47.9568 48.4644 4.36312 -1676.1 225.003 14.2935 224.498 -1510.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251280 2877.3420 5877.9829 5413.2651 58.6549 -103378.0209 -2883.6967 290.9637 0.0000 0.0000 -91743.5092 0.0000 -91743.5092 -91743.5092 0.0000 -2582.2597 -1636.2401 533610.0000 -2582.2597 -1636.2401 PRESSURE: 251281 -2622.29 106.436 74.4553 99.1836 -2581.93 199.463 57.9332 122.08 -2305.39 GPRESSURE: 251281 -1812.85 55.3322 52.912 11.7531 -1750.76 236.426 20.9287 229.159 -1586.79 ENERGY: 251281 2831.0276 5839.9720 5406.1647 58.7619 -103686.1082 -2929.1406 294.5101 0.0000 0.0000 -92184.8125 0.0000 -92184.8125 -92184.8125 0.0000 -2503.2008 -1716.8001 533610.0000 -2503.2008 -1716.8001 PRESSURE: 251282 -2741.01 126.973 93.3256 115.289 -2717.26 244.619 75.4719 167.281 -2387.06 GPRESSURE: 251282 -1977.31 67.3107 66.0401 24.3657 -1873.51 262.38 37.9879 241.408 -1709.32 ENERGY: 251282 3372.2155 5886.8272 5395.3130 59.7837 -104306.0398 -2957.8824 302.0297 0.0000 0.0000 -92247.7531 0.0000 -92247.7531 -92247.7531 0.0000 -2615.1097 -1853.3777 533610.0000 -2615.1097 -1853.3777 PRESSURE: 251283 -4121.94 192.062 119.574 171.517 -4055.86 400.656 99.0569 323.407 -3577.88 GPRESSURE: 251283 -2233.98 81.9875 108.117 42.1802 -2013.92 323.997 86.3593 274.698 -1837.84 ENERGY: 251283 6943.5085 6511.9298 5387.9280 65.3503 -105558.2946 -2770.1711 318.7764 0.0000 0.0000 -89100.9727 0.0000 -89100.9727 -89100.9727 0.0000 -3918.5604 -2028.5796 533610.0000 -3918.5604 -2028.5796 BRACKET: 0.00205648 3146.78 -885324 697837 3.9245e+06 PRESSURE: 251284 -2641.86 116.806 85.9298 107.081 -2613.03 221.873 68.6645 144.515 -2308.89 GPRESSURE: 251284 -1907.55 62.4438 59.5623 19.1264 -1823.58 250.451 29.8417 235.571 -1659.93 ENERGY: 251284 3030.0022 5845.7862 5399.5480 59.1971 -104031.5393 -2955.2654 298.6369 0.0000 0.0000 -92353.6342 0.0000 -92353.6342 -92353.6342 0.0000 -2521.2605 -1797.0199 533610.0000 -2521.2605 -1797.0199 BRACKET: 0.000685495 168.822 -885324 1011.91 697837 PRESSURE: 251285 -2634.61 115.643 84.9011 106.165 -2604.87 219.314 67.7101 141.954 -2303.75 GPRESSURE: 251285 -1898.42 61.783 58.8222 18.4282 -1816.8 248.993 28.8835 234.878 -1653.16 ENERGY: 251285 2998.3387 5842.9071 5400.1466 59.1384 -103996.9344 -2953.8041 298.2162 0.0000 0.0000 -92351.9914 0.0000 -92351.9914 -92351.9914 0.0000 -2514.4124 -1789.4585 533610.0000 -2514.4124 -1789.4585 BRACKET: 0.000341154 105.881 -87174.8 1011.91 697837 PRESSURE: 251286 -2641.08 116.688 85.8291 106.988 -2612.16 221.613 68.5713 144.255 -2308.33 GPRESSURE: 251286 -1906.64 62.378 59.4887 19.0568 -1822.91 250.304 29.7464 235.5 -1659.26 ENERGY: 251286 3026.7188 5845.4752 5399.6072 59.1911 -104028.0771 -2955.1307 298.5947 0.0000 0.0000 -92353.6208 0.0000 -92353.6208 -92353.6208 0.0000 -2520.5244 -1796.2674 533610.0000 -2520.5244 -1796.2674 BRACKET: 0.00030672 105.881 -7803.76 1011.91 697837 PRESSURE: 251287 -2641.77 116.792 85.9182 107.07 -2612.93 221.844 68.6537 144.486 -2308.83 GPRESSURE: 251287 -1907.45 62.4358 59.5537 19.118 -1823.51 250.434 29.8307 235.563 -1659.85 ENERGY: 251287 3029.6342 5845.7512 5399.5546 59.1964 -104031.1523 -2955.2505 298.6322 0.0000 0.0000 -92353.6341 0.0000 -92353.6341 -92353.6341 0.0000 -2521.1776 -1796.9358 533610.0000 -2521.1776 -1796.9358 BRACKET: 0.000303322 105.881 27.3191 1011.91 697837 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 254.78 PRESSURE: 251288 -2222.85 77.3799 73.5348 63.1845 -2193.76 241.405 55.2856 164.29 -1975.63 GPRESSURE: 251288 -2015.81 54.7003 48.1671 17.4598 -1964.09 225.846 23.5794 200.196 -1840.57 ENERGY: 251288 2670.8514 5740.7260 5384.4720 59.3805 -104616.1647 -3044.0490 305.1674 0.0000 0.0000 -93499.6165 0.0000 -93499.6165 -93499.6165 0.0000 -2130.7474 -1940.1596 533610.0000 -2130.7474 -1940.1596 PRESSURE: 251289 -2149.55 37.6957 66.33 19.0274 -2116.84 269.395 47.0961 192.522 -1980.86 GPRESSURE: 251289 -2097.88 48.0121 40.9081 17.6459 -2073.2 202.985 21.3611 166.21 -1986.33 ENERGY: 251289 2976.3868 5804.6271 5374.0305 60.4222 -105206.7490 -3050.9255 312.2620 0.0000 0.0000 -93729.9459 0.0000 -93729.9459 -93729.9459 0.0000 -2082.4162 -2052.4697 533610.0000 -2082.4162 -2052.4697 PRESSURE: 251290 -3022.45 -46.2764 63.2714 -73.8904 -2973.21 357.328 42.0681 280.94 -3026.03 GPRESSURE: 251290 -2181.38 38.0314 34.3107 23.5992 -2187.62 160.053 24.5148 98.8924 -2168.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251290 5572.8704 6448.8428 5367.0341 64.9574 -106401.4820 -2810.6308 328.1289 0.0000 0.0000 -91430.2793 0.0000 -91430.2793 -91430.2793 0.0000 -3007.2302 -2179.0179 533610.0000 -3007.2302 -2179.0179 BRACKET: 0.00189682 2299.67 -1.08443e+06 354963 3.32304e+06 PRESSURE: 251291 -2135.77 47.624 67.6394 30.0594 -2104.22 261.681 48.6485 184.748 -1947.74 GPRESSURE: 251291 -2080.03 49.5746 42.3679 17.4367 -2049.25 208.505 21.5876 174.525 -1953.56 ENERGY: 251291 2840.1818 5772.8424 5376.1763 60.0882 -105060.5376 -3056.8326 310.4594 0.0000 0.0000 -93757.6222 0.0000 -93757.6222 -93757.6222 0.0000 -2062.5773 -2027.6141 533610.0000 -2062.5773 -2027.6141 BRACKET: 0.000632272 258.006 -1.08443e+06 -52.3178 354963 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 251.515 PRESSURE: 251292 -2487.49 19.8685 69.3162 -2.24611 -2373.06 237.98 49.6075 161.498 -2288.47 GPRESSURE: 251292 -2259.92 47.515 56.7687 21.107 -2213.27 214.221 38.6601 171.596 -2109.46 ENERGY: 251292 2657.1105 5796.0422 5362.6132 59.0805 -105908.1329 -3096.9393 316.9723 0.0000 0.0000 -94813.2536 0.0000 -94813.2536 -94813.2536 0.0000 -2383.0066 -2194.2133 533610.0000 -2383.0066 -2194.2133 PRESSURE: 251293 -3190.87 10.9652 54.2398 -15.6994 -2998.04 244.993 33.8134 168.961 -2965.23 GPRESSURE: 251293 -2414.42 47.076 71.7522 27.8531 -2351.04 220.543 55.2526 168.402 -2228.84 ENERGY: 251293 3261.3882 5962.8607 5352.6175 58.7042 -106766.4970 -3057.5685 324.0260 0.0000 0.0000 -94864.4689 0.0000 -94864.4689 -94864.4689 0.0000 -3051.3819 -2331.4346 533610.0000 -3051.3819 -2331.4346 PRESSURE: 251294 -5673.2 63.1083 -28.6033 27.3437 -5313.13 354.257 -50.4652 279.126 -5328.34 GPRESSURE: 251294 -2642.7 50.9991 100.588 50.0851 -2532.43 236.526 84.3099 163.069 -2346.74 ENERGY: 251294 7166.9732 6717.1722 5343.1499 59.9335 -108513.7176 -2724.8936 339.7559 0.0000 0.0000 -91611.6266 0.0000 -91611.6266 -91611.6266 0.0000 -5438.2233 -2507.2915 533610.0000 -5438.2233 -2507.2915 BRACKET: 0.001825 3252.84 -932670 787377 4.65659e+06 PRESSURE: 251295 -2829.13 12.3123 63.1957 -12.2971 -2671.54 237.927 43.0935 161.692 -2617.92 GPRESSURE: 251295 -2347.79 47.0568 64.9497 24.4105 -2292.21 217.61 47.8525 169.876 -2179.52 ENERGY: 251295 2885.1573 5870.2964 5356.6942 58.7950 -106377.4620 -3085.3190 320.7728 0.0000 0.0000 -94971.0653 0.0000 -94971.0653 -94971.0653 0.0000 -2706.1963 -2273.1715 533610.0000 -2706.1963 -2273.1715 BRACKET: 0.000608334 157.812 -932670 -6755.39 787377 PRESSURE: 251296 -2862.04 11.9739 62.4597 -12.841 -2700.91 238.348 42.3251 162.132 -2649.56 GPRESSURE: 251296 -2354.69 47.0435 65.6285 24.7265 -2298.35 217.901 48.6004 169.734 -2184.79 ENERGY: 251296 2914.9707 5878.2818 5356.2542 58.7800 -106416.2685 -3083.2883 321.0932 0.0000 0.0000 -94970.1770 0.0000 -94970.1770 -94970.1770 0.0000 -2737.5015 -2279.2768 533610.0000 -2737.5015 -2279.2768 BRACKET: 0.000361027 157.812 -932670 -6755.39 71375.7 PRESSURE: 251297 -2832.39 12.2766 63.1229 -12.3533 -2674.44 237.966 43.0174 161.733 -2621.05 GPRESSURE: 251297 -2348.48 47.0555 65.0168 24.442 -2292.83 217.639 47.9265 169.861 -2180.05 ENERGY: 251297 2888.0616 5871.0822 5356.6499 58.7935 -106381.3422 -3085.1234 320.8048 0.0000 0.0000 -94971.0735 0.0000 -94971.0735 -94971.0735 0.0000 -2709.2952 -2273.7851 533610.0000 -2709.2952 -2273.7851 BRACKET: 2.74786e-05 0.896495 -6755.39 1045.03 71375.7 PRESSURE: 251298 -2831.97 12.281 63.1326 -12.3463 -2674.07 237.961 43.0275 161.727 -2620.64 GPRESSURE: 251298 -2348.39 47.0554 65.0083 24.4376 -2292.75 217.635 47.9172 169.863 -2179.98 ENERGY: 251298 2887.6842 5870.9802 5356.6556 58.7937 -106380.8392 -3085.1488 320.8007 0.0000 0.0000 -94971.0737 0.0000 -94971.0737 -94971.0737 0.0000 -2708.8932 -2273.7058 533610.0000 -2708.8932 -2273.7058 BRACKET: 2.74786e-06 0.00838467 -6755.39 33.8056 1045.03 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 205.33 PRESSURE: 251299 -3145.27 44.1502 47.685 15.3274 -3009.47 190.7 14.1486 119.577 -3010.55 GPRESSURE: 251299 -2482.53 49.1589 55.827 32.184 -2428.33 205.884 25.9751 154.237 -2397.73 ENERGY: 251299 2821.5863 5851.1327 5343.1244 57.0680 -107181.8111 -3115.8867 326.4143 0.0000 0.0000 -95898.3721 0.0000 -95898.3721 -95898.3721 0.0000 -3055.0950 -2436.1967 533610.0000 -3055.0950 -2436.1967 LDB: TIME 24.9433 LOAD: AVG 3.72664 MAX 3.89356 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 1.12136 LDB: TIME 24.945 LOAD: AVG 3.72664 MAX 3.79376 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 Refine 1.12136 TCL: membrane dimensions at step 300: {17.1307795642 -17.3113427533} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4648 4660 4663 4669 4726 4747 4768 4828 4840 4882 4900 4915 4936 4975 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5908 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10077 10161 10185 10200 10275 10293 10326 10401 10416 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15015 15024 15027 15030 15042 15060 15138 15204 15216 15240 15252 15294 15330 15345 15414 15492 15507 15555 15633 15636 15693 15726 15804 16110 18949 18952 18979 18991 19003 19015 19018 19051 19075 19114 19117 19120 19126 19129 19132 19222 19261 19318 19360 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 30945 32708 32792 32819 34633 34717 34744 34795 36558 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4591 4603 4654 4681 4696 4702 4717 4738 4741 4750 4771 4777 4786 4795 4807 4819 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5254 5311 5395 5434 5548 5632 9855 9864 9867 9876 9891 9894 9906 9909 9912 9930 10011 10023 10026 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10617 10653 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15093 15168 15180 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 18997 19021 19090 19141 19156 19165 19168 19177 19204 19216 19234 19240 19249 19288 19291 19357 19399 19411 19477 19516 19666 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30891 30969 32717 32738 32765 32801 32807 32810 32816 32894 34642 34663 34690 34726 34732 34735 34741 34819 36567 36588 36615 36651 36657 36660 36666 36744 TCL: Reassign waters to push at step: 300 PRESSURE: 251300 -3735.36 71.3314 37.0965 38.3132 -3634.17 155.882 3.10383 85.373 -3610.1 GPRESSURE: 251300 -2593.56 52.068 48.616 41.7885 -2535.2 194.015 18.9641 133.2 -2522.57 Info: Initial time: 64 CPUs 0.0428279 s/step 0.247847 days/ns 80920 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251300 3316.5660 5979.7280 5333.5110 56.1889 -107994.1335 -3083.4613 332.4850 0.0000 0.0000 -96059.1159 0.0000 -96059.1159 -96059.1159 0.0000 -3659.8750 -2550.4424 533610.0000 -3659.8750 -2550.4424 PRESSURE: 251301 -5742.32 131.666 22.4293 90.2566 -5727.5 121.782 1.07506 48.3789 -5586.26 GPRESSURE: 251301 -2740.21 63.6216 38.163 69.7117 -2658.08 168.408 22.1994 83.1955 -2622.87 ENERGY: 251301 5970.8332 6672.8755 5326.7871 57.0432 -109651.8224 -2822.8951 345.9980 0.0000 0.0000 -94101.1806 0.0000 -94101.1806 -94101.1806 0.0000 -5685.3597 -2673.7176 533610.0000 -5685.3597 -2673.7176 BRACKET: 0.00191683 1957.94 -850780 347161 2.72584e+06 PRESSURE: 251302 -3535.88 63.7694 39.7252 31.9675 -3423.42 164.6 19.4181 89.795 -3343.42 GPRESSURE: 251302 -2563.8 51.1063 50.5261 38.7823 -2507.17 197.472 34.369 135.274 -2424.76 ENERGY: 251302 3115.8407 5926.7876 5335.8849 56.3556 -107757.4805 -3099.3638 330.6780 0.0000 0.0000 -96091.2976 0.0000 -96091.2976 -96091.2976 0.0000 -3434.2399 -2498.5781 533610.0000 -3434.2399 -2498.5781 BRACKET: 0.000638944 192.926 -850780 211.969 347161 PRESSURE: 251303 -3490.55 61.8952 40.4216 30.3912 -3375.48 166.912 20.147 92.0634 -3297.41 GPRESSURE: 251303 -2556.2 50.8947 51.0147 38.0824 -2499.93 198.317 34.844 136.779 -2416.23 ENERGY: 251303 3073.7793 5915.7819 5336.5182 56.4074 -107699.6535 -3102.4466 330.2413 0.0000 0.0000 -96089.3720 0.0000 -96089.3720 -96089.3720 0.0000 -3387.8128 -2490.7858 533610.0000 -3387.8128 -2490.7858 BRACKET: 0.000230607 32.1817 -84837.9 211.969 347161 PRESSURE: 251304 -3531.29 63.5843 39.7942 31.8122 -3418.56 164.827 19.4903 90.0181 -3338.75 GPRESSURE: 251304 -2563.05 51.0868 50.5748 38.7136 -2506.45 197.556 34.4164 135.424 -2423.91 ENERGY: 251304 3111.5086 5925.6523 5335.9473 56.3605 -107751.6950 -3099.6864 330.6342 0.0000 0.0000 -96091.2785 0.0000 -96091.2785 -96091.2785 0.0000 -3429.5334 -2497.8048 533610.0000 -3429.5334 -2497.8048 BRACKET: 0.000189774 32.1817 -8292.22 211.969 347161 PRESSURE: 251305 -3535.42 63.7512 39.7323 31.9523 -3422.93 164.623 19.4256 89.8177 -3342.95 GPRESSURE: 251305 -2563.73 51.1047 50.5311 38.7757 -2507.1 197.481 34.3739 135.289 -2424.68 ENERGY: 251305 3115.4062 5926.6737 5335.8911 56.3561 -107756.9016 -3099.3962 330.6736 0.0000 0.0000 -96091.2971 0.0000 -96091.2971 -96091.2971 0.0000 -3433.7684 -2498.5006 533610.0000 -3433.7684 -2498.5006 BRACKET: 0.00018569 32.1817 -638.397 211.969 347161 PRESSURE: 251306 -3535.84 63.7675 39.7259 31.9659 -3423.37 164.602 19.4188 89.7972 -3343.37 GPRESSURE: 251306 -2563.8 51.1061 50.5265 38.7815 -2507.16 197.473 34.3694 135.275 -2424.75 ENERGY: 251306 3115.7972 5926.7762 5335.8855 56.3556 -107757.4226 -3099.3670 330.6776 0.0000 0.0000 -96091.2976 0.0000 -96091.2976 -96091.2976 0.0000 -3434.1928 -2498.5704 533610.0000 -3434.1928 -2498.5704 BRACKET: 0.000185282 32.1817 126.936 211.969 347161 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 201.918 PRESSURE: 251307 -3275.88 47.0076 57.4484 11.0602 -3192.63 186.728 36.8278 112.715 -3113.32 GPRESSURE: 251307 -2630.9 29.1204 61.3416 27.3673 -2580.66 192.699 50.8647 127.917 -2525.74 ENERGY: 251307 2864.3443 5855.0469 5324.4894 56.1890 -108297.6726 -3110.6380 335.9171 0.0000 0.0000 -96972.3239 0.0000 -96972.3239 -96972.3239 0.0000 -3193.9454 -2579.0970 533610.0000 -3193.9454 -2579.0970 PRESSURE: 251308 -3287.75 43.1595 65.9453 3.06638 -3228.97 223.509 45.0112 150.289 -3141.69 GPRESSURE: 251308 -2677.39 5.98362 73.2613 15.5161 -2627 189.394 67.862 121.217 -2598.79 ENERGY: 251308 3117.8166 5895.9115 5317.2747 56.6175 -108847.6321 -3062.8691 341.5809 0.0000 0.0000 -97181.3001 0.0000 -97181.3001 -97181.3001 0.0000 -3219.4734 -2634.3928 533610.0000 -3219.4734 -2634.3928 PRESSURE: 251309 -4128.68 66.3972 57.5201 18.0125 -4087.71 339.41 35.9589 267.775 -3971.91 GPRESSURE: 251309 -2705.67 -43.9918 100.799 -10.0222 -2633.17 187.451 103.89 110.507 -2655.78 ENERGY: 251309 5095.8800 6356.7264 5314.7517 59.2458 -109976.1394 -2784.4069 354.1817 0.0000 0.0000 -95579.7608 0.0000 -95579.7608 -95579.7608 0.0000 -4062.7665 -2664.8732 533610.0000 -4062.7665 -2664.8732 BRACKET: 0.00181456 1601.54 -898546 207065 2.45602e+06 PRESSURE: 251310 -3264.82 42.969 65.0388 3.65263 -3201.97 215.527 44.1635 142.159 -3116.73 GPRESSURE: 251310 -2670.27 10.4101 70.9308 17.7743 -2620.4 189.902 64.6222 122.42 -2587.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251310 3032.5597 5879.3164 5318.3152 56.4922 -108743.8567 -3076.3441 340.4874 0.0000 0.0000 -97193.0299 0.0000 -97193.0299 -97193.0299 0.0000 -3194.5052 -2625.9801 533610.0000 -3194.5052 -2625.9801 BRACKET: 0.000604854 220.706 -898546 -37.2395 207065 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 208.183 PRESSURE: 251311 -2930.32 5.47681 49.4635 -38.0458 -2860.65 251.241 28.3672 178.829 -2790.47 GPRESSURE: 251311 -2738.92 9.21552 68.4512 19.4986 -2668.95 206.272 67.1869 137.181 -2605.69 ENERGY: 251311 2730.9084 5803.4480 5307.5731 57.1543 -109222.3227 -3055.5049 345.6712 0.0000 0.0000 -98033.0726 0.0000 -98033.0726 -98033.0726 0.0000 -2860.4813 -2671.1884 533610.0000 -2860.4813 -2671.1884 PRESSURE: 251312 -2880.61 -31.8464 38.919 -79.5753 -2791.83 285.335 17.6017 213.878 -2727.32 GPRESSURE: 251312 -2789.93 7.05318 66.3331 20.4075 -2694.22 219.944 69.6745 148.966 -2596.21 ENERGY: 251312 2951.2543 5851.0738 5299.8134 58.3918 -109709.3242 -2973.6612 351.2895 0.0000 0.0000 -98171.1626 0.0000 -98171.1626 -98171.1626 0.0000 -2799.9230 -2693.4525 533610.0000 -2799.9230 -2693.4525 PRESSURE: 251313 -3633.38 -109.947 41.042 -166.088 -3464.3 343.125 19.2828 273.579 -3391.73 GPRESSURE: 251313 -2833.78 -1.20882 62.7363 18.6286 -2667.41 236.806 74.0826 160.952 -2486.24 ENERGY: 251313 5022.3431 6310.3603 5293.3975 62.6611 -110707.0140 -2616.7651 363.8289 0.0000 0.0000 -96271.1882 0.0000 -96271.1882 -96271.1882 0.0000 -3496.4704 -2662.4755 533610.0000 -3496.4704 -2662.4755 BRACKET: 0.00171371 1899.97 -858499 379134 2.9875e+06 PRESSURE: 251314 -2865.6 -20.4076 41.479 -66.8523 -2784.02 275.166 20.2292 203.417 -2718.68 GPRESSURE: 251314 -2776.26 7.84196 66.9405 20.2433 -2689.05 216.086 68.9223 145.719 -2602.15 ENERGY: 251314 2827.9006 5823.6810 5301.8634 57.9524 -109559.7543 -3005.2196 349.5280 0.0000 0.0000 -98204.0486 0.0000 -98204.0486 -98204.0486 0.0000 -2789.4352 -2689.1553 533610.0000 -2789.4352 -2689.1553 BRACKET: 0.000571238 170.976 -858499 -1510.92 379134 PRESSURE: 251315 -2865.91 -21.5516 41.2002 -68.1247 -2783.66 276.192 19.9436 204.472 -2718.44 GPRESSURE: 251315 -2777.7 7.76584 66.8834 20.2617 -2689.67 216.483 69.0032 146.056 -2601.68 ENERGY: 251315 2838.0025 5825.9143 5301.6457 57.9938 -109574.6743 -3002.3260 349.7024 0.0000 0.0000 -98203.7414 0.0000 -98203.7414 -98203.7414 0.0000 -2789.3357 -2689.6829 533610.0000 -2789.3357 -2689.6829 BRACKET: 0.000414267 170.976 -858499 -1510.92 36421.4 PRESSURE: 251316 -2865.62 -20.5207 41.4519 -66.9782 -2783.97 275.269 20.2014 203.523 -2718.65 GPRESSURE: 251316 -2776.41 7.83585 66.9358 20.2465 -2689.11 216.126 68.9313 145.753 -2602.11 ENERGY: 251316 2828.8885 5823.8993 5301.8415 57.9565 -109561.2462 -3004.9329 349.5454 0.0000 0.0000 -98204.0479 0.0000 -98204.0479 -98204.0479 0.0000 -2789.4142 -2689.2094 533610.0000 -2789.4142 -2689.2094 BRACKET: 0.00039857 170.976 -858499 -1510.92 2281.03 PRESSURE: 251317 -2865.61 -20.4533 41.4676 -66.9031 -2784 275.208 20.2175 203.46 -2718.67 GPRESSURE: 251317 -2776.32 7.8395 66.9381 20.2447 -2689.07 216.103 68.9255 145.733 -2602.14 ENERGY: 251317 2828.2995 5823.7691 5301.8545 57.9540 -109560.3582 -3005.1037 349.5351 0.0000 0.0000 -98204.0497 0.0000 -98204.0497 -98204.0497 0.0000 -2789.4269 -2689.1777 533610.0000 -2789.4269 -2689.1777 BRACKET: 1.74413e-06 0.00171374 -1510.92 22.6845 2281.03 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 177.664 PRESSURE: 251318 -2863.85 -29.0628 21.1031 -79.383 -2804.59 218.729 -0.318837 147.959 -2794.22 GPRESSURE: 251318 -2785.9 10.9808 47.902 23.0507 -2760.42 196.206 46.1173 119.912 -2674.32 ENERGY: 251318 2705.5990 5770.0638 5289.9716 58.4949 -110138.3851 -2980.5711 354.0259 0.0000 0.0000 -98940.8009 0.0000 -98940.8009 -98940.8009 0.0000 -2820.8879 -2740.2106 533610.0000 -2820.8879 -2740.2106 PRESSURE: 251319 -3104.01 -31.7124 2.84615 -85.9029 -3061.19 173.958 -18.7477 104.166 -3100.6 GPRESSURE: 251319 -2783.47 12.9974 30.4947 25.1923 -2813.55 177.1 24.3067 94.258 -2721.88 ENERGY: 251319 3062.7270 5819.7431 5280.9937 59.6336 -110726.0579 -2903.7344 358.8937 0.0000 0.0000 -99047.8012 0.0000 -99047.8012 -99047.8012 0.0000 -3088.6030 -2772.9676 533610.0000 -3088.6030 -2772.9676 PRESSURE: 251320 -4295.76 -23.3695 -17.9337 -85.3008 -4273.98 110.584 -39.8713 42.7477 -4418.73 GPRESSURE: 251320 -2738.06 14.5813 0.616111 27.8134 -2858.73 137.541 -15.599 39.7052 -2738.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251320 5228.7837 6238.0060 5271.6024 63.7005 -111929.3882 -2585.8746 369.7597 0.0000 0.0000 -97343.4107 0.0000 -97343.4107 -97343.4107 0.0000 -4329.4888 -2778.4867 533610.0000 -4329.4888 -2778.4867 BRACKET: 0.0017798 1704.39 -709806 349605 2.55916e+06 PRESSURE: 251321 -2998.25 -31.4789 8.41646 -84.3929 -2950.57 187.564 -13.1207 117.449 -2973.92 GPRESSURE: 251321 -2785.64 12.4377 36.06 24.548 -2798.12 183.362 31.3829 102.751 -2708.94 ENERGY: 251321 2892.4134 5791.6500 5283.6367 59.1921 -110531.1649 -2934.9263 357.2464 0.0000 0.0000 -99081.9525 0.0000 -99081.9525 -99081.9525 0.0000 -2974.2435 -2764.2313 533610.0000 -2974.2435 -2764.2313 BRACKET: 0.000593267 141.152 -709806 -361.861 349605 PRESSURE: 251322 -3007.65 -31.5308 7.8378 -84.5724 -2960.48 186.154 -13.705 116.071 -2985.45 GPRESSURE: 251322 -2785.48 12.4966 35.4979 24.614 -2799.75 182.734 30.6718 101.903 -2710.36 ENERGY: 251322 2907.1214 5793.9359 5283.3583 59.2334 -110550.6081 -2932.0680 357.4093 0.0000 0.0000 -99081.6177 0.0000 -99081.6177 -99081.6177 0.0000 -2984.5266 -2765.1982 533610.0000 -2984.5266 -2765.1982 BRACKET: 0.000417153 141.152 -709806 -361.861 34580.8 PRESSURE: 251323 -2999.17 -31.485 8.3586 -84.4118 -2951.54 187.423 -13.1791 117.312 -2975.06 GPRESSURE: 251323 -2785.62 12.443 36.0038 24.554 -2798.28 183.3 31.3119 102.666 -2709.08 ENERGY: 251323 2893.8610 5791.8733 5283.6087 59.1962 -110533.1081 -2934.6430 357.2627 0.0000 0.0000 -99081.9492 0.0000 -99081.9492 -99081.9492 0.0000 -2975.2597 -2764.3283 533610.0000 -2975.2597 -2764.3283 BRACKET: 0.000399541 141.152 -709806 -361.861 3132.06 PRESSURE: 251324 -2998.34 -31.4794 8.41091 -84.3946 -2950.66 187.55 -13.1263 117.436 -2974.03 GPRESSURE: 251324 -2785.64 12.4383 36.0546 24.5488 -2798.13 183.356 31.376 102.742 -2708.95 ENERGY: 251324 2892.5579 5791.6722 5283.6339 59.1925 -110531.3589 -2934.8980 357.2481 0.0000 0.0000 -99081.9522 0.0000 -99081.9522 -99081.9522 0.0000 -2974.3448 -2764.2408 533610.0000 -2974.3448 -2764.2408 BRACKET: 0.00039778 141.152 -709806 -361.861 -12.4445 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 164.068 PRESSURE: 251325 -3238.6 -5.37354 35.5889 -61.9169 -3215.75 173.855 13.8913 104.687 -3200.18 GPRESSURE: 251325 -2878.96 4.72063 43.5179 15.3003 -2905.57 185.426 38.9795 99.5969 -2800.03 ENERGY: 251325 2844.0106 5740.1427 5273.1132 59.4931 -111146.8311 -2914.3080 361.1316 0.0000 0.0000 -99783.2479 0.0000 -99783.2479 -99783.2479 0.0000 -3218.1752 -2861.5181 533610.0000 -3218.1752 -2861.5181 PRESSURE: 251326 -3684.67 22.2964 68.6556 -37.875 -3685.85 164.488 46.7977 96.2652 -3642.39 GPRESSURE: 251326 -2954.02 -2.49221 51.7551 6.73412 -2993.42 188.896 47.2076 97.5708 -2871.15 ENERGY: 251326 3182.6146 5778.2568 5265.9998 60.3182 -111769.8789 -2846.6180 365.3624 0.0000 0.0000 -99963.9449 0.0000 -99963.9449 -99963.9449 0.0000 -3670.9695 -2939.5304 533610.0000 -3670.9695 -2939.5304 PRESSURE: 251327 -5194.73 80.5971 151.715 13.1696 -5237.04 155.348 129.536 89.0161 -5180.09 GPRESSURE: 251327 -3046.21 -14.2356 70.6786 -7.15508 -3108.44 199.526 65.6465 96.6148 -2951.26 ENERGY: 251327 5068.3167 6138.2432 5262.1968 63.6352 -113037.1519 -2567.0876 374.8660 0.0000 0.0000 -98696.9817 0.0000 -98696.9817 -98696.9817 0.0000 -5203.9542 -3035.3013 533610.0000 -5203.9542 -3035.3013 BRACKET: 0.00175361 1266.96 -757283 143110 2.05551e+06 PRESSURE: 251328 -3600.39 17.8371 63.0395 -41.7602 -3597.85 165.713 41.2069 97.3406 -3557.97 GPRESSURE: 251328 -2943.39 -1.38981 50.3983 8.03932 -2980.83 188.257 45.8627 97.8168 -2861.23 ENERGY: 251328 3102.9048 5766.1511 5266.8948 60.1518 -111670.8126 -2860.4712 364.6699 0.0000 0.0000 -99970.5114 0.0000 -99970.5114 -99970.5114 0.0000 -3585.4028 -2928.4843 533610.0000 -3585.4028 -2928.4843 BRACKET: 0.000584538 187.263 -757283 -1125.57 143110 PRESSURE: 251329 -3608.58 18.2794 63.5949 -41.3753 -3606.42 165.585 41.7597 97.2277 -3566.17 GPRESSURE: 251329 -2944.47 -1.50299 50.5332 7.90551 -2982.11 188.318 45.9966 97.7897 -2862.25 ENERGY: 251329 3110.4300 5767.2578 5266.8014 60.1679 -111680.7123 -2859.1393 364.7388 0.0000 0.0000 -99970.4558 0.0000 -99970.4558 -99970.4558 0.0000 -3593.7249 -2929.6122 533610.0000 -3593.7249 -2929.6122 BRACKET: 0.000501298 187.263 -757283 -1125.57 13263.1 PRESSURE: 251330 -3601.21 17.8816 63.095 -41.7215 -3598.71 165.7 41.2622 97.3292 -3558.79 GPRESSURE: 251330 -2943.5 -1.40092 50.4118 8.02614 -2980.96 188.263 45.8761 97.814 -2861.34 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251330 3103.6529 5766.2607 5266.8854 60.1534 -111671.8027 -2860.3386 364.6768 0.0000 0.0000 -99970.5120 0.0000 -99970.5120 -99970.5120 0.0000 -3586.2327 -2928.5974 533610.0000 -3586.2327 -2928.5974 BRACKET: 9.2488e-06 0.0561862 -1125.57 312.913 13263.1 PRESSURE: 251331 -3601.08 17.8745 63.0863 -41.7277 -3598.57 165.703 41.2534 97.3311 -3558.66 GPRESSURE: 251331 -2943.48 -1.39926 50.4097 8.0281 -2980.94 188.262 45.874 97.8146 -2861.32 ENERGY: 251331 3103.5348 5766.2434 5266.8869 60.1532 -111671.6464 -2860.3595 364.6757 0.0000 0.0000 -99970.5119 0.0000 -99970.5119 -99970.5119 0.0000 -3586.1017 -2928.5795 533610.0000 -3586.1017 -2928.5795 BRACKET: 8.46984e-06 0.0561862 85.9663 312.913 13263.1 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 164.89 PRESSURE: 251332 -1737.66 -10.624 8.4615 -70.3342 -1874.83 309.065 -13.1272 240.668 -1637.19 GPRESSURE: 251332 -2973.48 42.4694 -14.3186 25.4096 -2962.42 171.638 -9.08191 90.4669 -2756.47 ENERGY: 251332 4567.0867 5632.4588 5259.8133 57.7513 -111224.1871 -2986.8156 362.3441 0.0000 0.0000 -98331.5486 0.0000 -98331.5486 -98331.5486 0.0000 -1749.8943 -2897.4559 533610.0000 -1749.8943 -2897.4559 BRACKET: 0.002048 1638.96 -1.6489e+06 -1.6489e+06 3.22516e+06 PRESSURE: 251333 -2889.25 10.1122 40.9339 -49.5263 -2914.4 198.037 19.1833 129.657 -2797.82 GPRESSURE: 251333 -2945.91 15.0102 30.8374 15.3077 -2973.37 181.526 29.5329 94.3236 -2830.84 ENERGY: 251333 2633.3140 5595.7387 5262.9941 58.8932 -111522.6209 -2927.3911 363.7656 0.0000 0.0000 -100535.3064 0.0000 -100535.3064 -100535.3064 0.0000 -2867.1572 -2916.7047 533610.0000 -2867.1572 -2916.7047 BRACKET: 0.002048 2203.76 -1.6489e+06 7952.59 3.22516e+06 PRESSURE: 251334 -2956.56 10.9512 42.9654 -48.6837 -2977.99 194.082 21.2066 125.703 -2868.61 GPRESSURE: 251334 -2945.31 13.4307 32.894 14.6359 -2974.05 182.195 31.2588 94.6692 -2834.05 ENERGY: 251334 2635.5718 5607.4468 5263.3156 58.9980 -111537.5958 -2921.7563 363.8509 0.0000 0.0000 -100530.1691 0.0000 -100530.1691 -100530.1691 0.0000 -2934.3878 -2917.8036 533610.0000 -2934.3878 -2917.8036 BRACKET: 0.00142754 2203.76 -157054 7952.59 3.22516e+06 PRESSURE: 251335 -2895.95 10.197 41.1335 -49.4412 -2920.72 197.634 19.382 129.254 -2804.84 GPRESSURE: 251335 -2945.85 14.8531 31.0422 15.2413 -2973.44 181.593 29.7046 94.3578 -2831.16 ENERGY: 251335 2633.0949 5596.8549 5263.0256 58.9034 -111524.1199 -2926.8384 363.7741 0.0000 0.0000 -100535.3053 0.0000 -100535.3053 -100535.3053 0.0000 -2873.8344 -2916.8144 533610.0000 -2873.8344 -2916.8144 BRACKET: 0.00136549 2203.76 -8540.9 7952.59 3.22516e+06 PRESSURE: 251336 -2892.53 10.1538 41.032 -49.4845 -2917.49 197.839 19.2809 129.459 -2801.26 GPRESSURE: 251336 -2945.88 14.9333 30.9381 15.2753 -2973.4 181.559 29.6173 94.3403 -2830.99 ENERGY: 251336 2633.1943 5596.2840 5263.0095 58.8982 -111523.3550 -2927.1206 363.7698 0.0000 0.0000 -100535.3197 0.0000 -100535.3197 -100535.3197 0.0000 -2870.4268 -2916.7582 533610.0000 -2870.4268 -2916.7582 BRACKET: 6.89404e-06 0.0144724 -8540.9 -127.182 7952.59 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 66.2256 PRESSURE: 251337 -2863.34 9.67528 53.3768 -49.9936 -2880.84 197.674 31.6847 129.294 -2764.2 GPRESSURE: 251337 -2993.33 9.77246 46.1994 8.4587 -3011.83 183.552 44.3207 96.3044 -2877.26 ENERGY: 251337 2590.7535 5554.1620 5260.9185 58.2378 -111599.2307 -2969.6285 363.1971 0.0000 0.0000 -100741.5903 0.0000 -100741.5903 -100741.5903 0.0000 -2836.1241 -2960.8053 533610.0000 -2836.1241 -2960.8053 PRESSURE: 251338 -2842.28 9.01316 65.8639 -50.6863 -2851.46 198.004 44.2306 129.624 -2733.37 GPRESSURE: 251338 -3042.6 4.36364 61.4821 1.38114 -3051.38 185.815 59.0316 98.5222 -2923.33 ENERGY: 251338 2576.2628 5525.3781 5259.0858 57.6627 -111674.9154 -3009.8912 362.6419 0.0000 0.0000 -100903.7752 0.0000 -100903.7752 -100903.7752 0.0000 -2809.0340 -3005.7668 533610.0000 -2809.0340 -3005.7668 PRESSURE: 251339 -2824.53 7.21234 91.2333 -52.5482 -2814.53 200.098 69.7178 131.719 -2690.45 GPRESSURE: 251339 -3146.56 -7.1544 92.1119 -13.493 -3133.82 191.101 88.4963 103.675 -3015 ENERGY: 251339 2631.2857 5507.6405 5256.1918 56.7689 -111825.6317 -3083.8235 361.5834 0.0000 0.0000 -101095.9849 0.0000 -101095.9849 -101095.9849 0.0000 -2776.5020 -3098.4559 533610.0000 -2776.5020 -3098.4559 PRESSURE: 251340 -2887.54 2.06104 142.813 -57.8216 -2828.53 209.918 121.533 141.539 -2679.5 GPRESSURE: 251340 -3377.1 -32.8502 153.13 -45.8301 -3312.63 204.59 147.198 116.836 -3196.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251340 3078.4892 5629.8793 5253.5079 56.0172 -112124.4538 -3206.1124 359.6748 0.0000 0.0000 -100952.9979 0.0000 -100952.9979 -100952.9979 0.0000 -2798.5265 -3295.4290 533610.0000 -2798.5265 -3295.4290 BRACKET: 0.00206885 192.21 -406414 -151076 358050 PRESSURE: 251341 -2829.47 5.87059 106.469 -53.9262 -2806.44 202.249 85.0235 133.869 -2676.8 GPRESSURE: 251341 -3211.73 -14.4205 110.281 -22.7473 -3184.88 194.716 105.971 107.194 -3069.08 ENERGY: 251341 2716.9334 5522.0644 5254.9615 56.4011 -111914.6101 -3123.5973 360.9885 0.0000 0.0000 -101126.8586 0.0000 -101126.8586 -101126.8586 0.0000 -2770.9022 -3155.2304 533610.0000 -2770.9022 -3155.2304 BRACKET: 0.00137923 173.861 -151076 113.049 358050 PRESSURE: 251342 -2828.46 6.01364 104.942 -53.7795 -2806.78 202.004 83.4891 133.625 -2677.76 GPRESSURE: 251342 -3205.1 -13.6791 108.466 -21.8074 -3179.7 194.339 104.225 106.827 -3063.68 ENERGY: 251342 2706.5897 5519.7902 5255.0682 56.4324 -111905.7247 -3119.7546 361.0469 0.0000 0.0000 -101126.5520 0.0000 -101126.5520 -101126.5520 0.0000 -2771.0014 -3149.4904 533610.0000 -2771.0014 -3149.4904 BRACKET: 0.00101116 173.861 -14998 113.049 358050 PRESSURE: 251343 -2829.36 5.88541 106.317 -53.911 -2806.47 202.224 84.8702 133.845 -2676.89 GPRESSURE: 251343 -3211.07 -14.3457 110.1 -22.6527 -3184.36 194.678 105.796 107.157 -3068.54 ENERGY: 251343 2715.8812 5521.8287 5254.9720 56.4042 -111913.7214 -3123.2144 360.9943 0.0000 0.0000 -101126.8554 0.0000 -101126.8554 -101126.8554 0.0000 -2770.9072 -3154.6555 533610.0000 -2770.9072 -3154.6555 BRACKET: 0.000974351 173.861 -1397.96 113.049 358050 PRESSURE: 251344 -2829.46 5.87207 106.454 -53.9246 -2806.44 202.246 85.0084 133.867 -2676.81 GPRESSURE: 251344 -3211.67 -14.413 110.263 -22.7378 -3184.82 194.712 105.953 107.191 -3069.03 ENERGY: 251344 2716.8280 5522.0408 5254.9625 56.4014 -111914.5213 -3123.5590 360.9890 0.0000 0.0000 -101126.8586 0.0000 -101126.8586 -101126.8586 0.0000 -2770.9028 -3155.1730 533610.0000 -2770.9028 -3155.1730 BRACKET: 0.00097067 173.861 -38.0533 113.049 358050 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 189.028 PRESSURE: 251345 -3075.73 28.6927 68.7535 -31.1896 -3114.15 164.043 47.4924 95.6922 -2954.89 GPRESSURE: 251345 -3243.35 8.95353 72.0558 -9.11219 -3269.75 171.243 64.8982 81.2114 -3134.84 ENERGY: 251345 2577.9208 5514.5614 5251.7696 55.6211 -112287.8828 -3207.0256 359.5740 0.0000 0.0000 -101735.4615 0.0000 -101735.4615 -101735.4615 0.0000 -3048.2554 -3215.9791 533610.0000 -3048.2554 -3215.9791 PRESSURE: 251346 -3401.59 50.5882 33.0736 -9.37965 -3490.6 129.391 11.9971 61.0681 -3284.31 GPRESSURE: 251346 -3308.65 31.6313 35.6781 3.61043 -3375.6 150.187 25.8509 57.9481 -3203.66 ENERGY: 251346 2811.0378 5613.0563 5249.4037 55.0097 -112660.0833 -3274.1993 358.2904 0.0000 0.0000 -101847.4847 0.0000 -101847.4847 -101847.4847 0.0000 -3392.1706 -3295.9689 533610.0000 -3392.1706 -3295.9689 PRESSURE: 251347 -4290.21 90.0101 -30.2681 29.8711 -4450.17 73.5342 -50.9752 5.26712 -4096.89 GPRESSURE: 251347 -3537.71 73.5271 -28.6474 24.4978 -3650.06 117.607 -44.3933 21.5991 -3349.23 ENERGY: 251347 4385.7968 6130.2344 5247.2435 54.2832 -113401.0312 -3359.1811 356.1174 0.0000 0.0000 -100586.5369 0.0000 -100586.5369 -100586.5369 0.0000 -4279.0876 -3512.3311 533610.0000 -4279.0876 -3512.3311 BRACKET: 0.00135964 1260.95 -795141 300591 2.47431e+06 PRESSURE: 251348 -3304.28 44.6857 42.6302 -15.2587 -3380.46 138.513 21.5031 70.1825 -3188.81 GPRESSURE: 251348 -3287.41 25.489 45.4319 0.228884 -3344.46 155.698 36.3354 64.0393 -3184.48 ENERGY: 251348 2710.0785 5575.4347 5249.9714 55.1609 -112558.0755 -3257.3823 358.6295 0.0000 0.0000 -101866.1828 0.0000 -101866.1828 -101866.1828 0.0000 -3291.1800 -3272.1166 533610.0000 -3291.1800 -3272.1166 BRACKET: 0.000453212 130.721 -795141 75.4948 300591 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 87.4273 PRESSURE: 251349 -3572.07 35.1289 64.6172 -24.911 -3586.93 155.792 43.7202 87.5369 -3424.36 GPRESSURE: 251349 -3399.26 16.7265 57.9628 -13.0898 -3435.28 163.629 47.439 74.1576 -3283.69 ENERGY: 251349 2685.0904 5581.0766 5245.3485 55.3001 -112851.0785 -3312.3844 357.3701 0.0000 0.0000 -102239.2773 0.0000 -102239.2773 -102239.2773 0.0000 -3527.7885 -3372.7411 533610.0000 -3527.7885 -3372.7411 PRESSURE: 251350 -3899.65 28.8681 88.2946 -31.2673 -3839.48 174.387 67.6277 106.207 -3692.06 GPRESSURE: 251350 -3538.62 10.4941 72.6194 -24.0397 -3539.48 172.315 60.6569 85.0022 -3382.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251350 2898.6232 5641.8721 5241.5564 55.7469 -113143.5802 -3356.9072 356.1894 0.0000 0.0000 -102306.4994 0.0000 -102306.4994 -102306.4994 0.0000 -3810.4000 -3486.7777 533610.0000 -3810.4000 -3486.7777 PRESSURE: 251351 -4735.69 27.6358 139.41 -32.6906 -4483.25 214.787 119.203 146.758 -4322.91 GPRESSURE: 251351 -3901.43 6.39477 106.659 -37.6689 -3788.26 191.028 92.2767 108.15 -3576.36 ENERGY: 251351 4040.0861 5929.8374 5236.6310 57.5658 -113727.0248 -3415.2453 354.0635 0.0000 0.0000 -101524.0863 0.0000 -101524.0863 -101524.0863 0.0000 -4513.9521 -3755.3482 533610.0000 -4513.9521 -3755.3482 BRACKET: 0.00180435 782.413 -366162 142670 1.15632e+06 PRESSURE: 251352 -3801.76 30.2691 81.5026 -29.8395 -3764.02 169.048 60.7712 100.846 -3613.77 GPRESSURE: 251352 -3496.76 11.9738 68.3172 -21.2272 -3508.91 169.812 56.752 81.8947 -3354.67 ENERGY: 251352 2814.6747 5619.2508 5242.5337 55.5906 -113061.6262 -3345.4656 356.5125 0.0000 0.0000 -102318.5294 0.0000 -102318.5294 -102318.5294 0.0000 -3726.5172 -3453.4457 533610.0000 -3726.5172 -3453.4457 BRACKET: 0.00060145 79.2521 -366162 7.02839 142670 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 93.6872 PRESSURE: 251353 -3703.6 24.2704 75.9849 -35.9349 -3726.54 165.404 55.5289 97.2944 -3574.52 GPRESSURE: 251353 -3493.21 14.8745 60.1591 -23.4085 -3556.28 163.334 46.2792 77.6706 -3408.38 ENERGY: 251353 2717.9787 5570.6544 5238.8269 55.9454 -113237.5570 -3384.9041 355.2948 0.0000 0.0000 -102683.7609 0.0000 -102683.7609 -102683.7609 0.0000 -3668.2194 -3485.9560 533610.0000 -3668.2194 -3485.9560 PRESSURE: 251354 -3641.53 19.4319 71.8861 -40.8701 -3717.28 163.03 51.7056 95.0112 -3560.24 GPRESSURE: 251354 -3497.93 18.4083 53.5631 -25.0394 -3602.8 156.999 37.4399 73.5934 -3459.18 ENERGY: 251354 2698.6661 5541.9802 5235.9077 56.5028 -113413.0227 -3417.0628 354.1243 0.0000 0.0000 -102942.9044 0.0000 -102942.9044 -102942.9044 0.0000 -3639.6829 -3519.9697 533610.0000 -3639.6829 -3519.9697 PRESSURE: 251355 -3625.81 13.0176 67.953 -47.4777 -3783.75 161.885 48.3234 94.0496 -3606.61 GPRESSURE: 251355 -3532.2 27.3456 45.0937 -26.7143 -3693.55 144.83 24.6665 65.9414 -3552.3 ENERGY: 251355 2892.9797 5543.4737 5232.4121 58.2288 -113762.5860 -3459.7417 351.9249 0.0000 0.0000 -103143.3085 0.0000 -103143.3085 -103143.3085 0.0000 -3672.0594 -3592.6835 533610.0000 -3672.0594 -3592.6835 PRESSURE: 251356 -4028.99 12.1736 75.775 -48.7085 -4257.35 172.775 57.2472 105.306 -3999.3 GPRESSURE: 251356 -3699.55 52.9035 46.2095 -23.8248 -3866.17 123.511 17.6044 53.6777 -3705.16 ENERGY: 251356 4221.4975 5784.8495 5234.1857 64.1583 -114456.3611 -3458.9420 348.0922 0.0000 0.0000 -102262.5198 0.0000 -102262.5198 -102262.5198 0.0000 -4095.2142 -3756.9602 533610.0000 -4095.2142 -3756.9602 BRACKET: 0.00267944 880.789 -461693 13208.4 978586 PRESSURE: 251357 -3620.87 13.4732 68.0952 -47.0028 -3772 161.792 48.4105 93.9381 -3597.47 GPRESSURE: 251357 -3527.28 26.3418 45.6594 -26.6386 -3684.61 146.013 25.6536 66.672 -3543.49 ENERGY: 251357 2859.5173 5539.8179 5232.6229 58.0193 -113727.7095 -3456.7666 352.1363 0.0000 0.0000 -103142.3624 0.0000 -103142.3624 -103142.3624 0.0000 -3663.4474 -3585.1248 533610.0000 -3663.4474 -3585.1248 BRACKET: 0.00187561 880.789 -34389.6 13208.4 978586 PRESSURE: 251358 -3624.29 13.1393 67.9839 -47.3507 -3780.38 161.854 48.339 94.0131 -3603.97 GPRESSURE: 251358 -3530.8 27.0638 45.2416 -26.6959 -3691.07 145.156 24.9307 66.1422 -3549.87 ENERGY: 251358 2883.3813 5542.3814 5232.4675 58.1698 -113752.9083 -3458.9449 351.9833 0.0000 0.0000 -103143.4698 0.0000 -103143.4698 -103143.4698 0.0000 -3669.5480 -3590.5777 533610.0000 -3669.5480 -3590.5777 BRACKET: 8.93147e-05 1.10747 -34389.6 -2.28053 13208.4 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 171.924 PRESSURE: 251359 -3822.38 20.202 50.6631 -40.5518 -3849.39 175.872 31.8988 108.301 -3664.4 GPRESSURE: 251359 -3772.38 39.6559 52.0453 -33.4326 -3800.27 163.543 28.672 88.9914 -3626.2 ENERGY: 251359 2747.0002 5484.2791 5226.6031 57.8489 -114206.0078 -3484.5471 349.0382 0.0000 0.0000 -103825.7854 0.0000 -103825.7854 -103825.7854 0.0000 -3778.7272 -3732.9510 533610.0000 -3778.7272 -3732.9510 PRESSURE: 251360 -4376.79 46.2227 64.6297 -14.795 -4123.83 191.452 46.7461 124.152 -3898.82 GPRESSURE: 251360 -4170.56 71.2441 89.3951 -22.1318 -3913.55 180.105 63.7892 109.42 -3685.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251360 3514.9847 5636.0662 5223.4182 58.5208 -114658.6101 -3462.6123 346.4417 0.0000 0.0000 -103341.7909 0.0000 -103341.7909 -103341.7909 0.0000 -4133.1462 -3923.2483 533610.0000 -4133.1462 -3923.2483 BRACKET: 0.00146481 682.316 -1.71924e+06 -140465 1.4682e+06 PRESSURE: 251361 -3861.72 21.9576 50.6412 -38.8226 -3867.6 177.419 31.9649 109.876 -3680.11 GPRESSURE: 251361 -3805.1 41.9629 54.3936 -33.1155 -3811.43 165.315 30.7649 91.1784 -3633 ENERGY: 251361 2783.2780 5489.5059 5226.1536 57.8505 -114251.2930 -3484.4958 348.7629 0.0000 0.0000 -103830.2380 0.0000 -103830.2380 -103830.2380 0.0000 -3803.1409 -3749.8424 533610.0000 -3803.1409 -3749.8424 BRACKET: 0.000732406 488.447 -140465 18811.5 1.4682e+06 PRESSURE: 251362 -3856.89 21.7409 50.6288 -39.0362 -3865.34 177.235 31.9422 109.688 -3678.16 GPRESSURE: 251362 -3801.15 41.681 54.1015 -33.1618 -3810.11 165.106 30.5026 90.9206 -3632.2 ENERGY: 251362 2778.5210 5488.7779 5226.2054 57.8499 -114245.9433 -3484.5266 348.7952 0.0000 0.0000 -103830.3206 0.0000 -103830.3206 -103830.3206 0.0000 -3800.1294 -3747.8225 533610.0000 -3800.1294 -3747.8225 BRACKET: 7.32406e-05 4.53513 -140465 -24.6 18811.5 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 93.2972 PRESSURE: 251363 -3782.64 14.4663 57.0633 -46.43 -3853.36 159.131 38.8216 91.7137 -3693.26 GPRESSURE: 251363 -3746.63 28.5027 62.9906 -45.0223 -3813.7 155.546 37.6857 83.7431 -3663.27 ENERGY: 251363 2680.1543 5445.1532 5220.8795 56.1040 -114432.4201 -3482.4838 347.5836 0.0000 0.0000 -104165.0294 0.0000 -104165.0294 -104165.0294 0.0000 -3776.4190 -3741.1993 533610.0000 -3776.4190 -3741.1993 PRESSURE: 251364 -3768.22 9.72317 68.4928 -51.2923 -3872.96 141.404 50.6959 74.1159 -3738.54 GPRESSURE: 251364 -3721.01 17.8288 76.7774 -54.5118 -3817.74 145.589 49.8946 76.0174 -3693.68 ENERGY: 251364 2752.3411 5435.1597 5216.4954 54.8757 -114619.8777 -3473.9478 346.4355 0.0000 0.0000 -104288.5181 0.0000 -104288.5181 -104288.5181 0.0000 -3793.2379 -3744.1424 533610.0000 -3793.2379 -3744.1424 PRESSURE: 251365 -3918.76 7.84802 105.917 -53.4057 -4007.24 107.166 89.0099 40.1357 -3919.78 GPRESSURE: 251365 -3756.34 4.18322 118.663 -66.2627 -3827.34 124.674 88.9926 59.1748 -3752.97 ENERGY: 251365 3413.8272 5508.4003 5210.4911 53.8379 -114997.7477 -3437.3080 344.3302 0.0000 0.0000 -103904.1689 0.0000 -103904.1689 -103904.1689 0.0000 -3948.5945 -3778.8845 533610.0000 -3948.5945 -3778.8845 BRACKET: 0.00141694 384.349 -484782 -38409.4 852126 PRESSURE: 251366 -3772.51 9.0773 71.3705 -51.962 -3880.67 137.912 53.6625 70.6492 -3751.22 GPRESSURE: 251366 -3719.35 15.9972 80.1158 -56.1244 -3818.6 143.56 52.9325 74.4174 -3699.69 ENERGY: 251366 2787.3685 5437.0114 5215.7296 54.6882 -114657.4835 -3471.4599 346.2135 0.0000 0.0000 -104287.9322 0.0000 -104287.9322 -104287.9322 0.0000 -3801.4651 -3745.8800 533610.0000 -3801.4651 -3745.8800 BRACKET: 0.000566776 123.489 -484782 -38409.4 50705.9 PRESSURE: 251367 -3769.77 9.43155 69.7088 -51.5941 -3876.12 139.9 51.9501 72.6224 -3743.85 GPRESSURE: 251367 -3720.15 17.0266 78.1922 -55.2188 -3818.1 144.718 51.1793 75.3318 -3696.27 ENERGY: 251367 2766.5760 5435.8030 5216.1612 54.7926 -114636.0604 -3472.9087 346.3397 0.0000 0.0000 -104289.2966 0.0000 -104289.2966 -104289.2966 0.0000 -3796.5796 -3744.8423 533610.0000 -3796.5796 -3744.8423 BRACKET: 9.44627e-05 1.36447 -38409.4 -41.6851 50705.9 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 74.7618 PRESSURE: 251368 -3827.46 17.6417 66.2862 -43.496 -3903.63 142.993 48.9956 75.825 -3735.62 GPRESSURE: 251368 -3785.51 29.1071 71.6968 -46.2446 -3855.9 138.154 42.952 69.0619 -3713.56 ENERGY: 251368 2701.6810 5410.6356 5212.2199 54.0214 -114814.8023 -3463.9841 345.3272 0.0000 0.0000 -104554.9014 0.0000 -104554.9014 -104554.9014 0.0000 -3822.2373 -3784.9884 533610.0000 -3822.2373 -3784.9884 PRESSURE: 251369 -3921.81 27.3055 65.7691 -33.9443 -3953.58 146.695 48.9465 79.6354 -3747.08 GPRESSURE: 251369 -3867.74 42.3007 67.987 -36.2147 -3895.69 131.675 37.578 62.8282 -3730.99 ENERGY: 251369 2736.8884 5403.1982 5209.3967 53.5208 -114995.0008 -3451.0515 344.3592 0.0000 0.0000 -104698.6891 0.0000 -104698.6891 -104698.6891 0.0000 -3874.1576 -3831.4739 533610.0000 -3874.1576 -3831.4739 PRESSURE: 251370 -4220.72 50.7622 73.5944 -10.7118 -4120.57 155.53 57.7078 88.6884 -3828.24 GPRESSURE: 251370 -4082.97 71.864 69.244 -13.1168 -3980.92 118.783 35.6603 50.2571 -3765.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251370 3104.8976 5445.6211 5207.0604 53.3257 -115359.6523 -3412.9514 342.5564 0.0000 0.0000 -104619.1424 0.0000 -104619.1424 -104619.1424 0.0000 -4056.5091 -3943.1487 533610.0000 -4056.5091 -3943.1487 BRACKET: 0.00130996 143.788 -468937 -189534 372480 PRESSURE: 251371 -4006.32 34.6195 67.0949 -26.7061 -3999.98 149.486 50.5884 82.5003 -3765.87 GPRESSURE: 251371 -3932.86 51.8138 67.1101 -28.8666 -3923.65 127.318 35.6088 58.6069 -3742.77 ENERGY: 251371 2816.9580 5408.7117 5208.1183 53.3352 -115117.5226 -3440.0239 343.7305 0.0000 0.0000 -104726.6928 0.0000 -104726.6928 -104726.6928 0.0000 -3924.0544 -3866.4236 533610.0000 -3924.0544 -3866.4236 BRACKET: 0.000873308 107.55 -189534 -264.145 372480 PRESSURE: 251372 -4024.85 36.1281 67.5128 -25.2123 -4010.27 150.062 51.0683 83.0905 -3770.58 GPRESSURE: 251372 -3946.52 53.7369 67.0927 -27.3705 -3929.23 126.468 35.3803 57.7802 -3745.07 ENERGY: 251372 2837.9623 5410.8240 5207.9265 53.3132 -115141.6223 -3437.6426 343.6096 0.0000 0.0000 -104725.6292 0.0000 -104725.6292 -104725.6292 0.0000 -3935.2356 -3873.6066 533610.0000 -3935.2356 -3873.6066 BRACKET: 0.00035276 28.0037 -189534 -264.145 36915.1 PRESSURE: 251373 -4008.14 34.7693 67.1358 -26.5577 -4000.99 149.544 50.6355 82.5593 -3766.32 GPRESSURE: 251373 -3934.21 52.0052 67.1073 -28.7177 -3924.2 127.234 35.585 58.5245 -3743 ENERGY: 251373 2818.9803 5408.9075 5208.0982 53.3328 -115119.9319 -3439.7890 343.7184 0.0000 0.0000 -104726.6836 0.0000 -104726.6836 -104726.6836 0.0000 -3925.1522 -3867.1374 533610.0000 -3925.1522 -3867.1374 BRACKET: 0.000300705 28.0037 -189534 -264.145 3452.82 PRESSURE: 251374 -4006.5 34.634 67.0992 -26.6917 -4000.08 149.492 50.5933 82.5063 -3765.91 GPRESSURE: 251374 -3932.99 51.8324 67.1099 -28.8522 -3923.7 127.31 35.6066 58.5988 -3742.79 ENERGY: 251374 2817.1594 5408.7312 5208.1163 53.3350 -115117.7634 -3440.0005 343.7293 0.0000 0.0000 -104726.6927 0.0000 -104726.6927 -104726.6927 0.0000 -3924.1638 -3866.4948 533610.0000 -3924.1638 -3866.4948 BRACKET: 0.000295499 28.0037 -189534 -264.145 107.555 PRESSURE: 251375 -4006.39 34.6248 67.0964 -26.7008 -4000.01 149.488 50.5901 82.5024 -3765.88 GPRESSURE: 251375 -3932.91 51.8206 67.1099 -28.8613 -3923.67 127.315 35.6079 58.6038 -3742.78 ENERGY: 251375 2817.0316 5408.7188 5208.1175 53.3352 -115117.6108 -3440.0153 343.7301 0.0000 0.0000 -104726.6930 0.0000 -104726.6930 -104726.6930 0.0000 -3924.0945 -3866.4497 533610.0000 -3924.0945 -3866.4497 BRACKET: 5.78388e-07 0.000266107 -264.145 -128.379 107.555 PRESSURE: 251376 -4006.4 34.6257 67.0967 -26.6999 -4000.02 149.488 50.5904 82.5028 -3765.89 GPRESSURE: 251376 -3932.92 51.8218 67.1099 -28.8604 -3923.67 127.315 35.6078 58.6033 -3742.78 ENERGY: 251376 2817.0443 5408.7201 5208.1174 53.3351 -115117.6260 -3440.0139 343.7300 0.0000 0.0000 -104726.6929 0.0000 -104726.6929 -104726.6929 0.0000 -3924.1014 -3866.4543 533610.0000 -3924.1014 -3866.4543 BRACKET: 2.47971e-07 0.000209745 -264.145 -128.379 -104.787 PRESSURE: 251377 -4006.39 34.6249 67.0965 -26.7007 -4000.01 149.488 50.5902 82.5024 -3765.88 GPRESSURE: 251377 -3932.91 51.8207 67.11 -28.8612 -3923.67 127.315 35.6079 58.6038 -3742.78 ENERGY: 251377 2817.0328 5408.7189 5208.1175 53.3352 -115117.6122 -3440.0152 343.7301 0.0000 0.0000 -104726.6929 0.0000 -104726.6929 -104726.6929 0.0000 -3924.0952 -3866.4502 533610.0000 -3924.0952 -3866.4502 BRACKET: 2.14929e-07 0.000209745 -264.145 -128.379 -126.022 PRESSURE: 251378 -4006.39 34.6248 67.0964 -26.7008 -4000.01 149.488 50.5901 82.5024 -3765.88 GPRESSURE: 251378 -3932.91 51.8206 67.1099 -28.8613 -3923.67 127.315 35.6079 58.6038 -3742.78 ENERGY: 251378 2817.0317 5408.7188 5208.1175 53.3352 -115117.6109 -3440.0153 343.7301 0.0000 0.0000 -104726.6930 0.0000 -104726.6930 -104726.6930 0.0000 -3924.0945 -3866.4498 533610.0000 -3924.0945 -3866.4498 BRACKET: 2.11625e-07 0.000209745 -264.145 -128.379 -128.145 PRESSURE: 251379 -4006.39 34.6248 67.0964 -26.7008 -4000.01 149.488 50.5901 82.5024 -3765.88 GPRESSURE: 251379 -3932.91 51.8206 67.11 -28.8613 -3923.67 127.315 35.6079 58.6038 -3742.78 ENERGY: 251379 2817.0316 5408.7188 5208.1175 53.3352 -115117.6108 -3440.0153 343.7301 0.0000 0.0000 -104726.6930 0.0000 -104726.6930 -104726.6930 0.0000 -3924.0945 -3866.4497 533610.0000 -3924.0945 -3866.4497 BRACKET: 3.6713e-10 3.39177e-05 -128.379 -128.357 -128.145 PRESSURE: 251380 -4006.39 34.6248 67.0964 -26.7008 -4000.01 149.488 50.5901 82.5024 -3765.88 GPRESSURE: 251380 -3932.91 51.8206 67.11 -28.8613 -3923.67 127.315 35.6079 58.6038 -3742.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251380 2817.0316 5408.7188 5208.1175 53.3352 -115117.6108 -3440.0153 343.7301 0.0000 0.0000 -104726.6930 0.0000 -104726.6930 -104726.6930 0.0000 -3924.0945 -3866.4497 533610.0000 -3924.0945 -3866.4497 BRACKET: 3.30417e-10 4.16285e-05 -128.357 -128.336 -128.145 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 89.9804 PRESSURE: 251381 -3989.14 21.5242 70.8355 -39.9486 -4024.96 159.748 54.9171 92.8847 -3802.81 GPRESSURE: 251381 -3906.31 37.1227 70.5376 -43.3596 -3934.38 132.502 38.8348 65.3189 -3772.37 ENERGY: 251381 2758.0565 5383.0344 5204.6970 53.1187 -115326.0981 -3425.1375 342.6877 0.0000 0.0000 -105009.6413 0.0000 -105009.6413 -105009.6413 0.0000 -3938.9728 -3871.0207 533610.0000 -3938.9728 -3871.0207 PRESSURE: 251382 -4002.56 9.45748 76.0802 -52.1626 -4074.83 170.819 60.7497 104.078 -3861.3 GPRESSURE: 251382 -3888.24 23.1478 75.2808 -57.1359 -3946.91 138.258 43.4502 72.5644 -3801.35 ENERGY: 251382 2765.7158 5369.8244 5201.8113 52.9838 -115536.7127 -3405.9258 341.6875 0.0000 0.0000 -105210.6157 0.0000 -105210.6157 -105210.6157 0.0000 -3979.5624 -3878.8306 533610.0000 -3979.5624 -3878.8306 PRESSURE: 251383 -4121.28 -11.6831 90.5399 -73.5976 -4249.16 195.069 76.3854 128.572 -4043.24 GPRESSURE: 251383 -3877.45 -2.56095 88.4869 -82.4422 -3977.25 151.543 56.6827 88.7445 -3857.52 ENERGY: 251383 2984.0945 5379.5488 5197.6106 52.9536 -115964.2668 -3354.2819 339.8137 0.0000 0.0000 -105364.5276 0.0000 -105364.5276 -105364.5276 0.0000 -4137.8923 -3904.0735 533610.0000 -4137.8923 -3904.0735 PRESSURE: 251384 -4726.15 -42.8297 131.281 -105.333 -4895.75 249.391 119.478 183.383 -4666.9 GPRESSURE: 251384 -3955.65 -44.4873 127.92 -123.391 -4058.11 185.068 97.644 127.979 -3961.13 ENERGY: 251384 4258.8858 5537.8068 5195.2936 53.8406 -116844.0920 -3195.9165 336.5723 0.0000 0.0000 -104657.6095 0.0000 -104657.6095 -104657.6095 0.0000 -4762.9333 -3991.6288 533610.0000 -4762.9333 -3991.6288 BRACKET: 0.00215921 706.918 -444160 17747 972974 PRESSURE: 251385 -4103.88 -9.74173 88.8783 -71.6268 -4227.25 192.533 74.6061 126.012 -4021.15 GPRESSURE: 251385 -3877.01 -0.125649 86.9518 -80.0481 -3973.9 150.108 55.1262 87.0237 -3852.02 ENERGY: 251385 2949.9278 5376.4549 5197.9377 52.9423 -115921.1307 -3360.2505 339.9935 0.0000 0.0000 -105364.1250 0.0000 -105364.1250 -105364.1250 0.0000 -4117.4266 -3900.9738 533610.0000 -4117.4266 -3900.9738 BRACKET: 0.00151144 706.918 -28809.8 17747 972974 PRESSURE: 251386 -4114.52 -10.9513 89.9032 -72.8546 -4240.72 194.103 75.7039 127.597 -4034.74 GPRESSURE: 251386 -3877.24 -1.64061 87.8981 -81.5377 -3975.97 150.996 56.0852 88.0887 -3855.43 ENERGY: 251386 2970.7796 5378.3178 5197.7325 52.9489 -115947.8596 -3356.5723 339.8818 0.0000 0.0000 -105364.7712 0.0000 -105364.7712 -105364.7712 0.0000 -4129.9923 -3902.8818 533610.0000 -4129.9923 -3902.8818 BRACKET: 7.19735e-05 0.646167 -28809.8 36.6283 17747 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 131.726 PRESSURE: 251387 -4300.86 19.5106 77.0138 -42.8214 -4369.68 147.121 64.4122 80.915 -4167.17 GPRESSURE: 251387 -3978.64 25.3747 77.4127 -62.3571 -4023.27 129.937 45.4609 67.6105 -3901.23 ENERGY: 251387 2874.5185 5339.1463 5188.7692 53.1525 -116475.4493 -3278.5700 337.6572 0.0000 0.0000 -105960.7756 0.0000 -105960.7756 -105960.7756 0.0000 -4279.2369 -3967.7141 533610.0000 -4279.2369 -3967.7141 PRESSURE: 251388 -4647.96 55.3771 67.282 -7.3836 -4646.69 103.307 56.2782 37.4011 -4427.76 GPRESSURE: 251388 -4101.32 56.07 69.7558 -39.8141 -4078.56 112.489 37.4837 50.7603 -3939.78 ENERGY: 251388 3061.6681 5355.1664 5180.9239 54.0129 -117015.8590 -3173.2890 335.6832 0.0000 0.0000 -106201.6934 0.0000 -106201.6934 -106201.6934 0.0000 -4574.1379 -4039.8886 533610.0000 -4574.1379 -4039.8886 PRESSURE: 251389 -5822.15 138.151 54.957 74.5327 -5641.66 23.7187 47.1488 -41.5879 -5332.19 GPRESSURE: 251389 -4403.9 126.795 64.2089 13.0121 -4208.43 89.8596 30.1056 29.0228 -3990.45 ENERGY: 251389 4326.0062 5563.1375 5168.7651 57.8325 -118133.5990 -2873.8921 332.4873 0.0000 0.0000 -105559.2624 0.0000 -105559.2624 -105559.2624 0.0000 -5598.6669 -4200.9251 533610.0000 -5598.6669 -4200.9251 BRACKET: 0.00175472 642.431 -718636 -101422 1.22265e+06 PRESSURE: 251390 -4736.62 63.0974 65.6677 0.250927 -4719.79 94.886 54.9835 29.0396 -4495.23 GPRESSURE: 251390 -4128.28 62.6212 68.5996 -34.943 -4090.48 109.464 36.2302 47.85 -3946.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251390 3133.8222 5365.2097 5179.4924 54.2663 -117125.4406 -3148.8260 335.3185 0.0000 0.0000 -106206.1575 0.0000 -106206.1575 -106206.1575 0.0000 -4650.5462 -4055.0967 533610.0000 -4650.5462 -4055.0967 BRACKET: 0.00116981 646.895 -101422 25061.5 1.22265e+06 PRESSURE: 251391 -4718.54 61.5544 65.9794 -1.27507 -4704.83 96.5472 55.2319 30.6889 -4481.45 GPRESSURE: 251391 -4122.87 61.3122 68.8182 -35.9176 -4088.1 110.052 36.4694 48.4151 -3945.22 ENERGY: 251391 3118.5887 5363.0346 5179.7724 54.2139 -117103.6814 -3153.7670 335.3900 0.0000 0.0000 -106206.4488 0.0000 -106206.4488 -106206.4488 0.0000 -4634.9405 -4052.0631 533610.0000 -4634.9405 -4052.0631 BRACKET: 0.000116981 4.75541 -101422 -98.4121 25061.5 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 131.198 PRESSURE: 251392 -4512.29 25.5933 68.6867 -37.7285 -4524.76 105.877 59.7065 40.2896 -4355.18 GPRESSURE: 251392 -4009.23 18.9974 74.4183 -83.4922 -4037.29 125.585 42.429 65.7548 -3932.08 ENERGY: 251392 2959.7810 5304.7771 5167.5927 54.6506 -117523.1419 -3040.5349 333.5731 0.0000 0.0000 -106743.3023 0.0000 -106743.3023 -106743.3023 0.0000 -4464.0786 -3992.8672 533610.0000 -4464.0786 -3992.8672 PRESSURE: 251393 -4479.33 -4.99394 73.549 -68.8081 -4512.43 122.174 66.3361 56.8583 -4364.72 GPRESSURE: 251393 -3920.32 -18.677 81.4295 -126.897 -4004.11 145.731 49.8891 87.791 -3911.99 ENERGY: 251393 3157.8483 5323.0719 5158.8615 55.6653 -117954.4580 -2896.6248 332.0525 0.0000 0.0000 -106823.5833 0.0000 -106823.5833 -106823.5833 0.0000 -4452.1615 -3945.4724 533610.0000 -4452.1615 -3945.4724 PRESSURE: 251394 -4932.86 -49.506 82.3194 -114.305 -4985.44 170.435 78.641 105.662 -4785.08 GPRESSURE: 251394 -3814.25 -77.5991 96.0879 -198.201 -3984.52 197.371 66.1858 144.062 -3843.58 ENERGY: 251394 4615.7626 5587.9137 5152.5969 59.4169 -118851.1296 -2510.2313 329.9002 0.0000 0.0000 -105615.7707 0.0000 -105615.7707 -105615.7707 0.0000 -4901.1242 -3880.7849 533610.0000 -4901.1242 -3880.7849 BRACKET: 0.00175294 1207.81 -527305 252110 1.81639e+06 PRESSURE: 251395 -4471.05 4.31093 71.8365 -59.3439 -4498.11 116.217 64.0516 50.8132 -4346.85 GPRESSURE: 251395 -3946.42 -7.0259 79.0452 -113.348 -4012.97 138.74 47.3421 80.1707 -3919.34 ENERGY: 251395 3054.9064 5308.8097 5161.2934 55.2738 -117813.5925 -2946.6319 332.5122 0.0000 0.0000 -106847.4287 0.0000 -106847.4287 -106847.4287 0.0000 -4438.6710 -3959.5760 533610.0000 -4438.6710 -3959.5760 BRACKET: 0.000584312 104.126 -527305 -24.3025 252110 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 92.6124 PRESSURE: 251396 -4194.22 30.6899 79.8523 -33.5326 -4188.29 111.575 73.6342 46.3889 -4040.98 GPRESSURE: 251396 -3983.78 21.0431 80.2002 -86.1035 -3996.36 113.981 48.1316 55.3997 -3913.56 ENERGY: 251396 2879.1013 5254.1204 5155.0442 54.5044 -118109.0124 -2828.7814 331.2988 0.0000 0.0000 -107263.7247 0.0000 -107263.7247 -107263.7247 0.0000 -4141.1609 -3964.5683 533610.0000 -4141.1609 -3964.5683 PRESSURE: 251397 -4039.29 63.9206 90.7065 -0.869543 -4002.17 107.468 86.0552 42.499 -3831.95 GPRESSURE: 251397 -4040.54 54.7705 84.6293 -53.6401 -3997.93 90.8523 52.0287 32.2782 -3902.91 ENERGY: 251397 2994.5862 5273.4192 5151.8950 54.4805 -118412.9739 -2689.6735 330.3242 0.0000 0.0000 -107297.9423 0.0000 -107297.9423 -107297.9423 0.0000 -3957.8033 -3980.4603 533610.0000 -3957.8033 -3980.4603 PRESSURE: 251398 -4090.18 145.632 118.411 79.7063 -3996 100.61 116.893 36.0752 -3700.1 GPRESSURE: 251398 -4206.16 136.144 103.344 23.1736 -4052.2 50.6794 68.7518 -8.12468 -3863 ENERGY: 251398 4066.3063 5541.6750 5154.5895 57.0836 -119045.4920 -2341.5241 329.0911 0.0000 0.0000 -106238.2707 0.0000 -106238.2707 -106238.2707 0.0000 -3928.7593 -4040.4521 533610.0000 -3928.7593 -4040.4521 BRACKET: 0.00197494 1059.67 -340643 235269 1.37229e+06 PRESSURE: 251399 -4088.07 49.5546 85.951 -15.0031 -4063.5 109.096 67.1368 48.203 -3970.31 GPRESSURE: 251399 -4015.04 40.3135 82.4106 -67.518 -3995.13 100.11 36.5263 45.6964 -3972.35 ENERGY: 251399 2912.6773 5256.4446 5152.8129 54.3981 -118287.4749 -2749.2947 330.6944 0.0000 0.0000 -107329.7423 0.0000 -107329.7423 -107329.7423 0.0000 -4040.6267 -3994.1730 533610.0000 -4040.6267 -3994.1730 LDB: TIME 29.2046 LOAD: AVG 3.72398 MAX 3.81226 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 1.11988 LDB: TIME 29.2058 LOAD: AVG 3.72398 MAX 3.79417 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 Refine 1.11988 BRACKET: 0.000658314 66.0176 -340643 398.958 235269 TCL: membrane dimensions at step 400: {17.1208992679 -17.3245279418} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4648 4660 4663 4669 4726 4747 4768 4828 4840 4882 4900 4915 4936 4975 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5908 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10077 10161 10185 10200 10275 10293 10326 10347 10401 10416 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15015 15027 15030 15042 15060 15138 15204 15216 15240 15252 15294 15330 15345 15414 15492 15507 15555 15633 15636 15693 15726 15804 16110 18949 18952 18979 18991 19003 19015 19018 19051 19075 19114 19117 19120 19126 19129 19132 19222 19261 19360 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 30945 32708 32792 32819 34633 34717 34744 34795 36558 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4591 4603 4654 4681 4696 4702 4717 4738 4741 4750 4771 4777 4786 4795 4807 4819 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5254 5311 5395 5434 5548 5632 9855 9864 9867 9876 9891 9894 9906 9909 9912 9930 10011 10023 10026 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10350 10371 10443 10455 10518 10563 10617 10653 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15093 15168 15180 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15702 15711 15825 15876 18958 18964 18982 18994 18997 19021 19090 19141 19156 19165 19168 19177 19204 19216 19234 19240 19249 19288 19291 19357 19399 19411 19477 19516 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30969 32717 32738 32765 32801 32807 32810 32816 32894 34642 34663 34690 34726 34732 34735 34741 34819 36567 36588 36615 36651 36657 36660 36666 36744 TCL: Reassign waters to push at step: 400 PRESSURE: 251400 -4096.77 47.5666 85.3025 -16.9576 -4074.04 109.333 66.3956 48.4276 -3982.3 GPRESSURE: 251400 -4011.61 38.3006 82.1405 -69.4546 -3994.97 101.468 36.2879 47.0526 -3973 Info: Benchmark time: 64 CPUs 0.042486 s/step 0.245868 days/ns 80961 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251400 2904.8066 5255.0400 5152.9876 54.3969 -118269.4937 -2757.5842 330.7511 0.0000 0.0000 -107329.0957 0.0000 -107329.0957 -107329.0957 0.0000 -4051.0400 -3993.1926 533610.0000 -4051.0400 -3993.1926 BRACKET: 0.000308468 31.8 -33570.9 398.958 235269 PRESSURE: 251401 -4088.92 49.3551 85.8855 -15.1992 -4064.54 109.119 79.7607 44.6713 -3906.92 GPRESSURE: 251401 -4014.69 40.1117 82.3829 -67.712 -3995.11 100.246 49.2058 42.2823 -3907.81 ENERGY: 251401 2911.8454 5256.2924 5152.8298 54.3979 -118285.6752 -2750.1271 330.7001 0.0000 0.0000 -107329.7368 0.0000 -107329.7368 -107329.7368 0.0000 -4020.1283 -3972.5378 533610.0000 -4020.1283 -3972.5378 BRACKET: 0.000273483 31.8 -3051.19 398.958 235269 PRESSURE: 251402 -4088.17 49.5327 85.9439 -15.0246 -4063.61 109.098 79.8273 44.6514 -3905.87 GPRESSURE: 251402 -4015 40.2914 82.4077 -67.5392 -3995.13 100.125 49.2276 42.1617 -3907.76 ENERGY: 251402 2912.5862 5256.4279 5152.8147 54.3981 -118287.2786 -2749.3855 330.6951 0.0000 0.0000 -107329.7422 0.0000 -107329.7422 -107329.7422 0.0000 -4019.2164 -3972.6268 533610.0000 -4019.2164 -3972.6268 BRACKET: 0.000270019 31.8 -25.5076 398.958 235269 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 80.4687 PRESSURE: 251403 -3944.09 18.1263 67.0551 -47.1002 -3971.55 123.442 62.4189 59.1642 -3844.08 GPRESSURE: 251403 -3933.06 7.13119 72.6613 -98.8348 -3955.89 109.266 37.9839 51.8209 -3880.6 ENERGY: 251403 2843.4712 5250.4622 5147.2202 52.8170 -118697.7141 -2643.8076 329.8812 0.0000 0.0000 -107717.6699 0.0000 -107717.6699 -107717.6699 0.0000 -3919.9074 -3923.1831 533610.0000 -3919.9074 -3923.1831 PRESSURE: 251404 -3897.82 -9.87315 50.6576 -75.7688 -3974.14 135.885 47.5017 71.7771 -3861.02 GPRESSURE: 251404 -3866.21 -22.5646 65.6827 -126.802 -3927.03 117.566 29.4635 60.6061 -3850.85 ENERGY: 251404 2975.3239 5307.3346 5142.6843 51.9584 -119117.6756 -2522.6979 329.2641 0.0000 0.0000 -107833.8083 0.0000 -107833.8083 -107833.8083 0.0000 -3910.9928 -3881.3639 533610.0000 -3910.9928 -3881.3639 PRESSURE: 251405 -4100.21 -56.3267 23.4144 -123.561 -4260.39 155.346 23.2192 91.5767 -4130.8 GPRESSURE: 251405 -3777.42 -70.6017 58.9004 -171.735 -3897.39 132.049 19.4112 76.0109 -3782.11 ENERGY: 251405 3861.0449 5603.0555 5136.9108 52.3768 -119985.2787 -2231.3645 328.6202 0.0000 0.0000 -107234.6350 0.0000 -107234.6350 -107234.6350 0.0000 -4163.7991 -3818.9718 533610.0000 -4163.7991 -3818.9718 BRACKET: 0.00195071 599.173 -388291 31824.9 896475 PRESSURE: 251406 -3898.04 -7.22389 52.1954 -73.0527 -3969.65 134.724 48.8915 70.5992 -3855.78 GPRESSURE: 251406 -3872.22 -19.7598 66.2599 -124.165 -3929.48 116.77 30.1969 59.7623 -3853.95 ENERGY: 251406 2952.9843 5298.8706 5143.0897 52.0120 -119075.2605 -2535.5236 329.3169 0.0000 0.0000 -107834.5107 0.0000 -107834.5107 -107834.5107 0.0000 -3907.8235 -3885.2159 533610.0000 -3907.8235 -3885.2159 BRACKET: 0.000650237 116.841 -388291 -10448.1 31824.9 PRESSURE: 251407 -3897.9 -7.87845 51.8151 -73.7237 -3970.66 135.011 48.5475 70.8906 -3856.99 GPRESSURE: 251407 -3870.73 -20.4529 66.1154 -124.817 -3928.87 116.966 30.0139 59.9708 -3853.19 ENERGY: 251407 2958.2862 5300.8946 5142.9890 51.9981 -119085.6788 -2532.3855 329.3038 0.0000 0.0000 -107834.5926 0.0000 -107834.5926 -107834.5926 0.0000 -3908.5187 -3884.2620 533610.0000 -3908.5187 -3884.2620 BRACKET: 6.50237e-05 0.784361 -10448.1 -62.2585 31824.9 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 97.1925 PRESSURE: 251408 -4097.56 13.7527 58.4287 -53.0072 -4139.33 103.781 56.7947 39.8419 -4045.06 GPRESSURE: 251408 -3934.02 -4.9113 73.9579 -108.234 -3949.48 109.91 36.5027 52.8592 -3884.19 ENERGY: 251408 2951.2804 5336.2774 5134.8626 51.0957 -119644.7942 -2406.8658 328.7162 0.0000 0.0000 -108249.4278 0.0000 -108249.4278 -108249.4278 0.0000 -4093.9804 -3922.5620 533610.0000 -4093.9804 -3922.5620 PRESSURE: 251409 -4410.38 37.6252 67.1577 -30.0493 -4411.74 69.6973 67.1573 5.93985 -4324.22 GPRESSURE: 251409 -4012.45 13.0377 83.6844 -89.2048 -3976.36 101.774 44.822 44.7096 -3910.99 ENERGY: 251409 3146.6579 5429.9514 5127.9960 50.5458 -120216.7156 -2263.1201 328.3478 0.0000 0.0000 -108396.3368 0.0000 -108396.3368 -108396.3368 0.0000 -4382.1118 -3966.6010 533610.0000 -4382.1118 -3966.6010 PRESSURE: 251410 -5375.09 89.0602 91.5618 19.5564 -5267.89 -7.67059 94.8285 -71.0647 -5154.28 GPRESSURE: 251410 -4211.36 54.9518 109.84 -44.8042 -4047.71 80.9585 68.0685 24.0148 -3947.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251410 4174.9076 5804.5630 5118.1874 50.5688 -121397.7586 -1917.3891 328.2681 0.0000 0.0000 -107838.6528 0.0000 -107838.6528 -107838.6528 0.0000 -5265.7555 -4068.9957 533610.0000 -5265.7555 -4068.9957 BRACKET: 0.00168483 557.684 -503067 -16923.4 1.02801e+06 PRESSURE: 251411 -4486.52 42.6097 69.1731 -25.2478 -4478.68 62.5319 69.4993 -1.18926 -4390.94 GPRESSURE: 251411 -4029.89 16.8973 85.8824 -85.1185 -3982.48 99.9981 46.7342 42.9363 -3915.75 ENERGY: 251411 3210.5794 5455.9550 5126.7764 50.4789 -120332.6123 -2232.1121 328.3004 0.0000 0.0000 -108392.6342 0.0000 -108392.6342 -108392.6342 0.0000 -4452.0451 -3976.0393 533610.0000 -4452.0451 -3976.0393 BRACKET: 0.00067393 146.909 -503067 -16923.4 82860.9 PRESSURE: 251412 -4422.97 38.4661 67.4904 -29.2395 -4422.8 68.4902 67.5454 4.73885 -4335.28 GPRESSURE: 251412 -4015.37 13.6858 84.0482 -88.5185 -3977.39 101.477 45.1377 44.4125 -3911.81 ENERGY: 251412 3156.9091 5434.1883 5127.7855 50.5334 -120236.3383 -2257.9146 328.3391 0.0000 0.0000 -108396.4975 0.0000 -108396.4975 -108396.4975 0.0000 -4393.6849 -3968.1881 533610.0000 -4393.6849 -3968.1881 BRACKET: 0.000112322 3.86327 -16923.4 -63.524 82860.9 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 100.789 PRESSURE: 251413 -4262.97 27.6038 49.5284 -41.1829 -4298.52 72.1436 51.3172 8.56021 -4244.81 GPRESSURE: 251413 -3909.78 8.03884 68.1314 -93.2295 -3933.54 95.0599 29.1854 38.517 -3894.16 ENERGY: 251413 3065.8247 5425.2925 5120.4240 49.4787 -120689.9814 -2117.6144 328.1489 0.0000 0.0000 -108818.4270 0.0000 -108818.4270 -108818.4270 0.0000 -4268.7670 -3912.4910 533610.0000 -4268.7670 -3912.4910 PRESSURE: 251414 -4218.72 20.2573 33.019 -49.6106 -4283.66 73.4382 36.5417 10.0229 -4249.71 GPRESSURE: 251414 -3815.72 5.64364 53.8008 -94.5538 -3894 87.875 14.7658 31.8531 -3870.39 ENERGY: 251414 3164.5146 5460.8533 5115.3615 48.7619 -121155.6084 -1956.9290 328.1736 0.0000 0.0000 -108994.8725 0.0000 -108994.8725 -108994.8725 0.0000 -4250.6954 -3860.0382 533610.0000 -4250.6954 -3860.0382 PRESSURE: 251415 -4477.43 14.3338 2.93293 -57.6964 -4579.03 70.7996 9.92346 7.72022 -4544.15 GPRESSURE: 251415 -3660.34 10.839 29.3663 -86.7996 -3824.06 71.9947 -10.0434 16.9727 -3801.92 ENERGY: 251415 3946.8839 5659.8556 5111.8373 48.2940 -122121.3410 -1570.4727 328.8671 0.0000 0.0000 -108596.0758 0.0000 -108596.0758 -108596.0758 0.0000 -4533.5350 -3762.1059 533610.0000 -4533.5350 -3762.1059 BRACKET: 0.00162136 398.797 -553975 -98262.1 846371 PRESSURE: 251416 -4224.16 19.1224 29.6991 -50.9729 -4294.38 73.4501 33.5866 10.0701 -4262.83 GPRESSURE: 251416 -3797.38 5.56305 50.9791 -94.3916 -3886.15 86.2833 11.9183 30.3701 -3864.55 ENERGY: 251416 3209.6570 5473.8463 5114.5836 48.6527 -121255.0279 -1920.4554 328.2061 0.0000 0.0000 -109000.5376 0.0000 -109000.5376 -109000.5376 0.0000 -4260.4543 -3849.3589 533610.0000 -4260.4543 -3849.3589 BRACKET: 0.00108091 404.462 -98262.1 -1531.47 846371 PRESSURE: 251417 -4232.81 18.2678 26.9098 -52.0209 -4307.29 73.4055 31.1075 10.0555 -4277.31 GPRESSURE: 251417 -3782.15 5.61645 48.6285 -94.1263 -3879.58 84.9186 9.54362 29.0978 -3859.36 ENERGY: 251417 3254.8164 5486.3905 5113.9989 48.5711 -121340.0359 -1888.6691 328.2412 0.0000 0.0000 -108996.6870 0.0000 -108996.6870 -108996.6870 0.0000 -4272.4691 -3840.3619 533610.0000 -4272.4691 -3840.3619 BRACKET: 0.000210391 5.66506 -98262.1 -1531.47 81135.5 PRESSURE: 251418 -4224.86 19.0342 29.4175 -51.0804 -4295.51 73.449 33.3359 10.0719 -4264.14 GPRESSURE: 251418 -3795.84 5.56509 50.7407 -94.3687 -3885.49 86.1484 11.6776 30.2444 -3864.04 ENERGY: 251418 3213.8932 5475.0393 5114.5220 48.6441 -121263.5130 -1917.3079 328.2093 0.0000 0.0000 -109000.5130 0.0000 -109000.5130 -109000.5130 0.0000 -4261.5032 -3848.4564 533610.0000 -4261.5032 -3848.4564 BRACKET: 0.000123339 5.66506 -98262.1 -1531.47 6719.7 PRESSURE: 251419 -4224.29 19.1049 29.6455 -50.994 -4294.59 73.4502 33.5387 10.0707 -4263.07 GPRESSURE: 251419 -3797.09 5.56261 50.9336 -94.3882 -3886.02 86.2583 11.8724 30.3467 -3864.46 ENERGY: 251419 3210.4493 5474.0697 5114.5720 48.6511 -121256.6244 -1919.8638 328.2067 0.0000 0.0000 -109000.5394 0.0000 -109000.5394 -109000.5394 0.0000 -4260.6493 -3849.1894 533610.0000 -4260.6493 -3849.1894 BRACKET: 9.6724e-06 0.0263746 -1531.47 20.7134 6719.7 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 104.924 PRESSURE: 251420 -4003.52 10.2038 47.2168 -61.1248 -4051.41 100.073 52.9313 36.8232 -3989.13 GPRESSURE: 251420 -3831.15 3.96487 64.8092 -98.8352 -3877.17 98.1031 30.7183 43.9848 -3832.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251420 3032.5048 5433.9535 5109.1562 49.0203 -121589.0947 -1761.5087 328.4427 0.0000 0.0000 -109397.5259 0.0000 -109397.5259 -109397.5259 0.0000 -4014.6859 -3847.0574 533610.0000 -4014.6859 -3847.0574 PRESSURE: 251421 -3904.17 4.93139 65.3952 -67.6269 -3927.62 126.848 72.9309 63.7278 -3813.37 GPRESSURE: 251421 -3878.15 5.42823 79.5976 -100.186 -3879.98 111.505 50.3232 59.1686 -3794.92 ENERGY: 251421 3079.2796 5438.1309 5105.0697 49.9454 -121932.2092 -1581.0924 328.8997 0.0000 0.0000 -109511.9764 0.0000 -109511.9764 -109511.9764 0.0000 -3881.7161 -3851.0160 533610.0000 -3881.7161 -3851.0160 PRESSURE: 251422 -4068.07 3.09407 102.63 -71.9235 -4034.45 181.618 113.808 118.758 -3752.77 GPRESSURE: 251422 -4008.07 17.4888 111.735 -93.3929 -3917.05 142.584 91.8314 93.8859 -3696.23 ENERGY: 251422 3837.5015 5586.0395 5100.8576 53.5606 -122649.0015 -1149.3038 330.4768 0.0000 0.0000 -108889.8693 0.0000 -108889.8693 -108889.8693 0.0000 -3951.7635 -3873.7842 533610.0000 -3951.7635 -3873.7842 BRACKET: 0.00154214 622.107 -496863 51267.3 1.16642e+06 PRESSURE: 251423 -3908.65 5.31009 63.5581 -67.1252 -3934.65 124.16 70.9117 61.0267 -3826.55 GPRESSURE: 251423 -3872.89 5.14406 78.0797 -100.192 -3879.2 110.099 48.3287 57.5841 -3799.02 ENERGY: 251423 3064.6097 5435.6773 5105.4188 49.8272 -121897.4300 -1600.1573 328.8440 0.0000 0.0000 -109513.2102 0.0000 -109513.2102 -109513.2102 0.0000 -3889.9514 -3850.3696 533610.0000 -3889.9514 -3850.3696 BRACKET: 0.000514046 115.684 -496863 -3580.63 51267.3 PRESSURE: 251424 -3908.15 5.26986 63.741 -67.1777 -3933.9 124.428 71.1128 61.297 -3825.19 GPRESSURE: 251424 -3873.41 5.17017 78.2304 -100.194 -3879.27 110.239 48.5274 57.7422 -3798.61 ENERGY: 251424 3065.9771 5435.9021 5105.3833 49.8387 -121900.9034 -1598.2612 328.8495 0.0000 0.0000 -109513.2138 0.0000 -109513.2138 -109513.2138 0.0000 -3889.0775 -3850.4320 533610.0000 -3889.0775 -3850.4320 BRACKET: 5.14046e-05 1.23748 -3580.63 1902.73 51267.3 PRESSURE: 251425 -3908.33 5.28414 63.6745 -67.159 -3934.17 124.33 71.0397 61.1978 -3825.68 GPRESSURE: 251425 -3873.22 5.16028 78.1757 -100.194 -3879.25 110.187 48.4551 57.6838 -3798.76 ENERGY: 251425 3065.4765 5435.8197 5105.3962 49.8345 -121899.6391 -1598.9520 328.8475 0.0000 0.0000 -109513.2167 0.0000 -109513.2167 -109513.2167 0.0000 -3889.3953 -3850.4100 533610.0000 -3889.3953 -3850.4100 BRACKET: 5.14046e-06 0.00645914 -3580.63 -94.3856 1902.73 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 85.3075 PRESSURE: 251426 -3704.22 12.342 64.9108 -61.2832 -3736.88 98.6199 73.9647 35.5256 -3717.02 GPRESSURE: 251426 -3773.2 11.6267 75.7858 -91.0051 -3785.78 89.3794 47.8745 38.466 -3783.92 ENERGY: 251426 2962.7620 5380.3475 5098.6101 50.8722 -122235.8020 -1452.4176 329.3781 0.0000 0.0000 -109866.2497 0.0000 -109866.2497 -109866.2497 0.0000 -3719.3736 -3780.9690 533610.0000 -3719.3736 -3780.9690 PRESSURE: 251427 -3596.63 20.2976 66.7776 -54.5097 -3638.92 76.0775 77.5203 13.0207 -3688.37 GPRESSURE: 251427 -3679.81 20.5492 73.6473 -79.2852 -3703.73 70.8672 47.4154 21.5591 -3764.19 ENERGY: 251427 3045.5964 5362.0288 5092.7462 52.3449 -122581.4002 -1288.2825 330.0827 0.0000 0.0000 -109986.8836 0.0000 -109986.8836 -109986.8836 0.0000 -3641.3063 -3715.9100 533610.0000 -3641.3063 -3715.9100 PRESSURE: 251428 -3669.61 36.3909 71.9374 -40.7805 -3738.28 42.0951 86.0575 -20.8864 -3869.53 GPRESSURE: 251428 -3510.14 45.1185 70.3903 -48.9797 -3570.94 41.4895 47.0363 -4.61677 -3708.05 ENERGY: 251428 3769.6810 5435.8693 5083.9173 56.5711 -123299.8246 -903.8566 332.0144 0.0000 0.0000 -109525.6280 0.0000 -109525.6280 -109525.6280 0.0000 -3759.1395 -3596.3775 533610.0000 -3759.1395 -3596.3775 BRACKET: 0.00165169 461.256 -430101 -8038.77 850649 PRESSURE: 251429 -3586.66 21.9369 67.2148 -53.1068 -3631.18 71.9828 78.2951 8.93355 -3692.19 GPRESSURE: 251429 -3661.86 22.6096 73.2538 -76.6581 -3688.63 67.4538 47.3408 18.4679 -3759.6 ENERGY: 251429 3084.3879 5362.7948 5091.6867 52.6910 -122651.6181 -1253.2759 330.2446 0.0000 0.0000 -109983.0891 0.0000 -109983.0891 -109983.0891 0.0000 -3636.6761 -3703.3630 533610.0000 -3636.6761 -3703.3630 BRACKET: 0.000660675 120.634 -430101 -8038.77 76656 PRESSURE: 251430 -3595.46 20.4629 66.8225 -54.368 -3637.96 75.6588 77.5989 12.6029 -3688.6 GPRESSURE: 251430 -3678 20.7527 73.6095 -79.0248 -3702.2 70.5187 47.4097 21.2429 -3763.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251430 3049.1418 5362.0391 5092.6385 52.3787 -122588.4031 -1284.8150 330.0986 0.0000 0.0000 -109986.9213 0.0000 -109986.9213 -109986.9213 0.0000 -3640.6766 -3714.6464 533610.0000 -3640.6766 -3714.6464 BRACKET: 0.000110112 3.8322 -8038.77 423.727 76656 PRESSURE: 251431 -3595.58 20.446 66.8179 -54.3826 -3638.06 75.701 77.5909 12.645 -3688.58 GPRESSURE: 251431 -3678.18 20.7319 73.6131 -79.0512 -3702.36 70.5539 47.4101 21.2748 -3763.78 ENERGY: 251431 3048.7839 5362.0374 5092.6493 52.3754 -122587.7033 -1285.1621 330.0970 0.0000 0.0000 -109986.9224 0.0000 -109986.9224 -109986.9224 0.0000 -3640.7385 -3714.7732 533610.0000 -3640.7385 -3714.7732 BRACKET: 1.10112e-05 0.0387727 -8038.77 -422.605 423.727 PRESSURE: 251432 -3595.56 20.4485 66.8187 -54.3804 -3638.04 75.6947 77.5923 12.6387 -3688.58 GPRESSURE: 251432 -3678.16 20.7349 73.6127 -79.0473 -3702.33 70.5486 47.4102 21.2701 -3763.77 ENERGY: 251432 3048.8370 5362.0377 5092.6477 52.3759 -122587.8073 -1285.1106 330.0972 0.0000 0.0000 -109986.9225 0.0000 -109986.9225 -109986.9225 0.0000 -3640.7295 -3714.7546 533610.0000 -3640.7295 -3714.7546 BRACKET: 1.10112e-06 0.00126599 -422.605 -297.15 423.727 PRESSURE: 251433 -3595.55 20.4499 66.8192 -54.3792 -3638.04 75.691 77.593 12.635 -3688.58 GPRESSURE: 251433 -3678.14 20.7367 73.6125 -79.045 -3702.32 70.5455 47.4102 21.2673 -3763.77 ENERGY: 251433 3048.8674 5362.0378 5092.6468 52.3761 -122587.8668 -1285.0811 330.0974 0.0000 0.0000 -109986.9223 0.0000 -109986.9223 -109986.9223 0.0000 -3640.7241 -3714.7437 533610.0000 -3640.7241 -3714.7437 BRACKET: 2.57032e-07 0.000235063 -422.605 -297.15 -225.074 PRESSURE: 251434 -3595.56 20.4486 66.8188 -54.3803 -3638.04 75.6944 77.5923 12.6383 -3688.58 GPRESSURE: 251434 -3678.15 20.7351 73.6127 -79.0471 -3702.33 70.5483 47.4102 21.2698 -3763.77 ENERGY: 251434 3048.8400 5362.0377 5092.6476 52.3759 -122587.8133 -1285.1077 330.0973 0.0000 0.0000 -109986.9225 0.0000 -109986.9225 -109986.9225 0.0000 -3640.7290 -3714.7536 533610.0000 -3640.7290 -3714.7536 BRACKET: 1.72623e-07 0.000161905 -422.605 -297.15 -289.945 PRESSURE: 251435 -3595.56 20.4485 66.8187 -54.3804 -3638.04 75.6946 77.5923 12.6386 -3688.58 GPRESSURE: 251435 -3678.16 20.735 73.6127 -79.0473 -3702.33 70.5485 47.4102 21.27 -3763.77 ENERGY: 251435 3048.8376 5362.0377 5092.6477 52.3759 -122587.8084 -1285.1100 330.0972 0.0000 0.0000 -109986.9224 0.0000 -109986.9224 -109986.9224 0.0000 -3640.7294 -3714.7544 533610.0000 -3640.7294 -3714.7544 BRACKET: 1.6522e-07 0.000166527 -422.605 -297.15 -295.633 PRESSURE: 251436 -3595.56 20.4485 66.8187 -54.3804 -3638.04 75.6947 77.5923 12.6387 -3688.58 GPRESSURE: 251436 -3678.16 20.7349 73.6127 -79.0473 -3702.33 70.5486 47.4102 21.2701 -3763.77 ENERGY: 251436 3048.8370 5362.0377 5092.6477 52.3759 -122587.8074 -1285.1106 330.0972 0.0000 0.0000 -109986.9225 0.0000 -109986.9225 -109986.9225 0.0000 -3640.7295 -3714.7546 533610.0000 -3640.7295 -3714.7546 BRACKET: 1.63442e-07 0.000161905 -422.605 -297.15 -296.997 PRESSURE: 251437 -3595.56 20.4485 66.8187 -54.3804 -3638.04 75.6947 77.5923 12.6387 -3688.58 GPRESSURE: 251437 -3678.16 20.7349 73.6127 -79.0473 -3702.33 70.5486 47.4102 21.2701 -3763.77 ENERGY: 251437 3048.8370 5362.0377 5092.6477 52.3759 -122587.8074 -1285.1106 330.0972 0.0000 0.0000 -109986.9226 0.0000 -109986.9226 -109986.9226 0.0000 -3640.7295 -3714.7546 533610.0000 -3640.7295 -3714.7546 BRACKET: 1.97578e-10 9.80072e-05 -297.15 -297.136 -296.997 PRESSURE: 251438 -3595.56 20.4485 66.8187 -54.3804 -3638.04 75.6947 77.5923 12.6387 -3688.58 GPRESSURE: 251438 -3678.16 20.7349 73.6127 -79.0473 -3702.33 70.5486 47.4102 21.2701 -3763.77 ENERGY: 251438 3048.8370 5362.0377 5092.6477 52.3759 -122587.8073 -1285.1106 330.0972 0.0000 0.0000 -109986.9225 0.0000 -109986.9225 -109986.9225 0.0000 -3640.7295 -3714.7546 533610.0000 -3640.7295 -3714.7546 BRACKET: 3.75399e-11 8.29204e-05 -297.15 -297.136 -297.125 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 77.2846 PRESSURE: 251439 -3792.55 6.27793 68.3464 -69.7152 -3808.59 83.3775 80.7511 20.2674 -3813.31 GPRESSURE: 251439 -3711.66 11.0126 81.2704 -90.452 -3716.06 85.6178 56.5517 36.3109 -3740.94 ENERGY: 251439 3056.8627 5342.6185 5085.8875 52.5826 -123030.2156 -1146.2202 330.7920 0.0000 0.0000 -110307.6925 0.0000 -110307.6925 -110307.6925 0.0000 -3804.8144 -3722.8846 533610.0000 -3804.8144 -3722.8846 PRESSURE: 251440 -4073.43 -7.15279 69.8438 -84.3102 -4066.78 93.2347 83.8797 30.0704 -4008.7 GPRESSURE: 251440 -3751.6 3.61097 89.0685 -99.5385 -3742.17 102.516 65.6819 53.2465 -3715.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251440 3229.0976 5361.0384 5081.0329 53.0173 -123481.5992 -991.9212 331.6497 0.0000 0.0000 -110417.6845 0.0000 -110417.6845 -110417.6845 0.0000 -4049.6394 -3736.3788 533610.0000 -4049.6394 -3736.3788 PRESSURE: 251441 -4886.49 -32.7543 71.6986 -112.24 -4844.73 119.641 88.9969 56.3683 -4610.31 GPRESSURE: 251441 -3849.16 -3.88042 104.702 -110.344 -3828.97 141.344 83.5682 92.4542 -3653.32 ENERGY: 251441 4079.7472 5515.9935 5077.0161 54.5868 -124410.6628 -634.1028 333.8538 0.0000 0.0000 -109983.5682 0.0000 -109983.5682 -109983.5682 0.0000 -4780.5105 -3777.1486 533610.0000 -4780.5105 -3777.1486 BRACKET: 0.00164961 434.116 -393077 -5689.64 804034 PRESSURE: 251442 -4139.68 -9.7818 70.1259 -87.172 -4128.91 95.4754 84.4881 32.3004 -4056.23 GPRESSURE: 251442 -3760.33 2.40715 90.6463 -101.078 -3748.83 106.108 67.5082 56.8563 -3709.86 ENERGY: 251442 3283.4893 5369.3616 5080.2912 53.1319 -123572.9413 -959.1515 331.8408 0.0000 0.0000 -110413.9780 0.0000 -110413.9780 -110413.9780 0.0000 -4108.2734 -3739.6763 533610.0000 -4108.2734 -3739.6763 BRACKET: 0.000659843 109.992 -393077 -5689.64 72982.7 PRESSURE: 251443 -4079.91 -7.41796 69.8732 -84.5986 -4072.84 93.4554 83.9417 30.2901 -4013.34 GPRESSURE: 251443 -3752.46 3.48489 89.227 -99.6983 -3742.82 102.873 65.8653 53.605 -3714.82 ENERGY: 251443 3234.2354 5361.8004 5080.9553 53.0283 -123490.7202 -988.6733 331.6685 0.0000 0.0000 -110417.7055 0.0000 -110417.7055 -110417.7055 0.0000 -4055.3603 -3736.7023 533610.0000 -4055.3603 -3736.7023 BRACKET: 0.000109974 3.72749 -5689.64 2157.77 72982.7 PRESSURE: 251444 -4078.19 -7.3471 69.8656 -84.5216 -4071.23 93.3971 83.9255 30.232 -4012.11 GPRESSURE: 251444 -3752.24 3.51872 89.1852 -99.6554 -3742.65 102.779 65.8169 53.5102 -3714.97 ENERGY: 251444 3232.8669 5361.5969 5080.9758 53.0254 -123488.3015 -989.5349 331.6635 0.0000 0.0000 -110417.7080 0.0000 -110417.7080 -110417.7080 0.0000 -4053.8403 -3736.6162 533610.0000 -4053.8403 -3736.6162 BRACKET: 1.09974e-05 0.0234934 -5689.64 76.9571 2157.77 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 82.4458 PRESSURE: 251445 -4092.92 -0.81259 73.5836 -79.185 -4092.52 91.0274 89.3498 27.723 -4089.19 GPRESSURE: 251445 -3685.22 5.24372 91.3116 -95.2904 -3663.74 97.3084 70.3178 46.003 -3708.04 ENERGY: 251445 3217.0632 5332.4655 5076.5806 52.1155 -123913.1485 -846.2857 332.6181 0.0000 0.0000 -110748.5914 0.0000 -110748.5914 -110748.5914 0.0000 -4091.5421 -3685.6663 533610.0000 -4091.5421 -3685.6663 PRESSURE: 251446 -4192.93 7.03298 76.6528 -72.5373 -4198.66 88.6846 94.1253 25.2408 -4238.2 GPRESSURE: 251446 -3622.01 9.20566 93.652 -88.6398 -3589.87 92.0351 74.8348 38.7178 -3695.54 ENERGY: 251446 3339.6944 5339.6021 5073.6145 51.4643 -124346.9751 -686.2630 333.7399 0.0000 0.0000 -110895.1229 0.0000 -110895.1229 -110895.1229 0.0000 -4209.9305 -3635.8078 533610.0000 -4209.9305 -3635.8078 PRESSURE: 251447 -4647.19 24.8288 80.144 -57.1373 -4664.89 84.6399 101.029 20.9174 -4751.92 GPRESSURE: 251447 -3504.77 23.2709 99.2859 -69.0908 -3455.44 82.2123 84.2266 24.9335 -3652.02 ENERGY: 251447 4017.0309 5462.5554 5071.8890 50.9228 -125240.9729 -312.9045 336.4854 0.0000 0.0000 -110614.9939 0.0000 -110614.9939 -110614.9939 0.0000 -4687.9999 -3537.4099 533610.0000 -4687.9999 -3537.4099 BRACKET: 0.0015357 280.129 -467529 -103721 660680 PRESSURE: 251448 -4235.33 9.35238 77.3562 -70.5472 -4242.69 88.0651 95.2977 24.583 -4291.76 GPRESSURE: 251448 -3605.24 10.6636 94.3419 -86.4341 -3570.4 90.6243 76.088 36.7576 -3691.08 ENERGY: 251448 3398.1121 5347.9072 5073.0473 51.3300 -124467.7867 -639.2454 334.0776 0.0000 0.0000 -110902.5580 0.0000 -110902.5580 -110902.5580 0.0000 -4256.5925 -3622.2424 533610.0000 -4256.5925 -3622.2424 BRACKET: 0.0010238 287.564 -103721 -1969.41 660680 PRESSURE: 251449 -4265.19 10.8399 77.7689 -69.2663 -4273.58 87.6873 96.0047 24.1812 -4328.14 GPRESSURE: 251449 -3594.83 11.6615 94.7922 -84.9658 -3558.34 89.7502 76.8838 35.5407 -3688.04 ENERGY: 251449 3440.3016 5354.5164 5072.7455 51.2556 -124543.9345 -609.0552 334.2960 0.0000 0.0000 -110899.8747 0.0000 -110899.8747 -110899.8747 0.0000 -4288.9701 -3613.7358 533610.0000 -4288.9701 -3613.7358 BRACKET: 0.000229018 7.43507 -103721 -1969.41 62350.3 PRESSURE: 251450 -4238.2 9.50111 77.3978 -70.4191 -4245.67 88.0281 95.3688 24.5436 -4295.3 GPRESSURE: 251450 -3604.2 10.7615 94.3857 -86.2891 -3569.19 90.5376 76.1666 36.6366 -3690.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251450 3402.1386 5348.5196 5073.0152 51.3222 -124475.3904 -636.2502 334.0992 0.0000 0.0000 -110902.5457 0.0000 -110902.5457 -110902.5457 0.0000 -4259.7232 -3621.3918 533610.0000 -4259.7232 -3621.3918 BRACKET: 0.00014954 7.43507 -103721 -1969.41 4446.12 PRESSURE: 251451 -4236.17 9.39541 77.3687 -70.5102 -4243.56 88.0542 95.3188 24.5714 -4292.8 GPRESSURE: 251451 -3604.94 10.6917 94.3549 -86.3923 -3570.05 90.5988 76.1113 36.722 -3690.99 ENERGY: 251451 3399.2880 5348.0856 5073.0378 51.3277 -124470.0154 -638.3679 334.0839 0.0000 0.0000 -110902.5603 0.0000 -110902.5603 -110902.5603 0.0000 -4257.5080 -3621.9932 533610.0000 -4257.5080 -3621.9932 BRACKET: 8.83092e-06 0.0145881 -1969.41 -89.1564 4446.12 PRESSURE: 251452 -4236.37 9.40632 77.3717 -70.5008 -4243.77 88.0516 95.324 24.5686 -4293.05 GPRESSURE: 251452 -3604.86 10.699 94.3581 -86.3816 -3569.96 90.5927 76.117 36.7135 -3690.97 ENERGY: 251452 3399.5721 5348.1287 5073.0356 51.3272 -124470.5530 -638.1563 334.0854 0.0000 0.0000 -110902.5603 0.0000 -110902.5603 -110902.5603 0.0000 -4257.7291 -3621.9332 533610.0000 -4257.7291 -3621.9332 BRACKET: 3.21289e-06 0.00231491 -1969.41 -89.1564 364.258 PRESSURE: 251453 -4236.24 9.39967 77.3699 -70.5065 -4243.64 88.0533 95.3208 24.5704 -4292.89 GPRESSURE: 251453 -3604.91 10.6945 94.3561 -86.3881 -3570.02 90.5966 76.1135 36.7189 -3690.99 ENERGY: 251453 3399.3973 5348.1022 5073.0370 51.3275 -124470.2226 -638.2865 334.0845 0.0000 0.0000 -110902.5607 0.0000 -110902.5607 -110902.5607 0.0000 -4257.5932 -3621.9703 533610.0000 -4257.5932 -3621.9703 BRACKET: 6.24226e-07 0.000388532 -89.1564 85.2499 364.258 PRESSURE: 251454 -4236.24 9.39916 77.3697 -70.507 -4243.64 88.0533 95.3206 24.5704 -4292.88 GPRESSURE: 251454 -3604.91 10.6942 94.356 -86.3886 -3570.02 90.5967 76.1132 36.7191 -3690.99 ENERGY: 251454 3399.3864 5348.1005 5073.0370 51.3275 -124470.2020 -638.2947 334.0844 0.0000 0.0000 -110902.5607 0.0000 -110902.5607 -110902.5607 0.0000 -4257.5848 -3621.9727 533610.0000 -4257.5848 -3621.9727 BRACKET: 2.40123e-07 0.000447439 -89.1564 67.8105 85.2499 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 83.8397 PRESSURE: 251455 -4033.39 11.9613 64.9665 -69.15 -4050.9 101.476 84.6778 37.7685 -4084.68 GPRESSURE: 251455 -3569.78 12.4031 84.7335 -79.0015 -3566.14 91.189 68.0684 36.7783 -3664.9 ENERGY: 251455 3276.6696 5300.2809 5067.6191 50.4478 -124765.0708 -491.7410 335.3521 0.0000 0.0000 -111226.4423 0.0000 -111226.4423 -111226.4423 0.0000 -4056.3264 -3600.2739 533610.0000 -4056.3264 -3600.2739 PRESSURE: 251456 -3916.84 14.8948 52.6905 -67.4217 -3941.43 114.088 74.1623 50.1556 -3948.41 GPRESSURE: 251456 -3538.2 15.7035 75.5009 -69.9705 -3564.51 90.7797 60.3377 35.9696 -3632.58 ENERGY: 251456 3284.5991 5291.0570 5062.9206 49.8424 -125067.6070 -327.4455 336.7956 0.0000 0.0000 -111369.8379 0.0000 -111369.8379 -111369.8379 0.0000 -3935.5611 -3578.4293 533610.0000 -3935.5611 -3578.4293 PRESSURE: 251457 -3940.52 21.0855 26.9745 -63.6413 -3969.08 137.446 51.9672 73.0635 -3891.45 GPRESSURE: 251457 -3484.2 27.3515 57.4321 -46.7709 -3564.57 87.438 45.0246 32.219 -3547.49 ENERGY: 251457 3692.8872 5385.9091 5055.7323 49.4690 -125694.8733 57.6435 340.2102 0.0000 0.0000 -111113.0218 0.0000 -111113.0218 -111113.0218 0.0000 -3933.6806 -3532.0876 533610.0000 -3933.6806 -3532.0876 BRACKET: 0.00148406 256.816 -472004 -107920 631383 PRESSURE: 251458 -3898.93 15.801 49.0309 -66.8694 -3924.98 117.662 71.0197 53.6634 -3922.07 GPRESSURE: 251458 -3529.56 16.9914 72.8153 -66.9929 -3564.33 90.4869 58.0789 35.5845 -3621.86 ENERGY: 251458 3311.6417 5295.5790 5061.6789 49.7171 -125157.8853 -275.7165 337.2529 0.0000 0.0000 -111377.7322 0.0000 -111377.7322 -111377.7322 0.0000 -3915.3254 -3571.9179 533610.0000 -3915.3254 -3571.9179 BRACKET: 0.000989372 264.71 -107920 -788.056 631383 PRESSURE: 251459 -3891.91 16.3337 46.8933 -66.5423 -3918.68 119.718 69.1825 55.6808 -3909.59 GPRESSURE: 251459 -3524.65 17.8068 71.2649 -65.1932 -3564.28 90.287 56.7724 35.3361 -3615.36 ENERGY: 251459 3332.5182 5299.7028 5060.9865 49.6554 -125210.6303 -244.9172 337.5256 0.0000 0.0000 -111375.1590 0.0000 -111375.1590 -111375.1590 0.0000 -3906.7285 -3568.0973 533610.0000 -3906.7285 -3568.0973 BRACKET: 0.000229682 7.89428 -107920 -788.056 61593.9 PRESSURE: 251460 -3898.12 15.8536 48.8156 -66.8373 -3924.24 117.868 70.8344 53.865 -3920.73 GPRESSURE: 251460 -3529.06 17.0703 72.658 -66.8155 -3564.33 90.4671 57.9462 35.5596 -3621.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251460 3313.5584 5295.9419 5061.6087 49.7106 -125163.1530 -272.6612 337.2799 0.0000 0.0000 -111377.7147 0.0000 -111377.7147 -111377.7147 0.0000 -3914.3637 -3571.5396 533610.0000 -3914.3637 -3571.5396 BRACKET: 0.000153713 7.89428 -107920 -788.056 5445.04 PRESSURE: 251461 -3898.82 15.8079 49.0007 -66.8653 -3924.88 117.69 70.9936 53.6906 -3921.88 GPRESSURE: 251461 -3529.49 17.002 72.7932 -66.9688 -3564.33 90.4837 58.06 35.5806 -3621.77 ENERGY: 251461 3311.9032 5295.6283 5061.6692 49.7162 -125158.6099 -275.2964 337.2566 0.0000 0.0000 -111377.7327 0.0000 -111377.7327 -111377.7327 0.0000 -3915.1915 -3571.8657 533610.0000 -3915.1915 -3571.8657 BRACKET: 8.44101e-06 0.0180802 -788.056 69.6113 5445.04 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 84.726 PRESSURE: 251462 -3667.41 -2.14745 49.7324 -85.9867 -3674.34 115.131 73.5079 50.8501 -3725.66 GPRESSURE: 251462 -3464.09 4.93454 70.7071 -77.3464 -3477.13 102.148 58.1892 46.8315 -3578.27 ENERGY: 251462 3195.5764 5267.6488 5055.1010 49.3653 -125463.1392 -129.4786 338.8488 0.0000 0.0000 -111686.0776 0.0000 -111686.0776 -111686.0776 0.0000 -3689.1354 -3506.4981 533610.0000 -3689.1354 -3506.4981 PRESSURE: 251463 -3524.24 -19.5504 51.0593 -104.556 -3507.79 113.355 76.6174 48.7928 -3600.27 GPRESSURE: 251463 -3403.67 -5.40196 69.0697 -85.9777 -3393.24 113.84 58.6407 58.235 -3527.48 ENERGY: 251463 3219.1525 5281.3371 5050.0652 49.2689 -125774.9897 34.8895 340.6145 0.0000 0.0000 -111799.6621 0.0000 -111799.6621 -111799.6621 0.0000 -3544.1010 -3441.4650 533610.0000 -3544.1010 -3441.4650 PRESSURE: 251464 -3499 -53.9791 55.8157 -141.316 -3425.4 111.002 84.9389 45.8778 -3561.2 GPRESSURE: 251464 -3294.9 -21.6003 67.8921 -98.719 -3234.02 136.489 61.2705 80.6968 -3401.17 ENERGY: 251464 3683.8188 5440.4121 5044.4551 49.8311 -126419.7696 422.4493 344.6663 0.0000 0.0000 -111434.1369 0.0000 -111434.1369 -111434.1369 0.0000 -3495.2007 -3310.0310 533610.0000 -3495.2007 -3310.0310 BRACKET: 0.00143677 365.525 -440787 -33195.7 802591 PRESSURE: 251465 -3506.11 -22.9864 51.4077 -108.225 -3484.54 113.069 77.3223 48.4506 -3583.67 GPRESSURE: 251465 -3392.12 -7.26856 68.8184 -87.5021 -3376.83 116.163 58.793 60.5149 -3516.38 ENERGY: 251465 3240.5330 5289.2205 5049.2394 49.2799 -125838.2143 70.0534 340.9884 0.0000 0.0000 -111798.8997 0.0000 -111798.8997 -111798.8997 0.0000 -3524.7708 -3428.4460 533610.0000 -3524.7708 -3428.4460 BRACKET: 0.000574706 113.585 -440787 -33195.7 48841.5 PRESSURE: 251466 -3516.5 -20.9358 51.1912 -106.035 -3498.01 113.235 76.8931 48.6502 -3593.24 GPRESSURE: 251466 -3398.99 -6.16068 68.9598 -86.5986 -3386.6 114.776 58.6942 59.1526 -3523.06 ENERGY: 251466 3227.1074 5284.3071 5049.7249 49.2721 -125800.4540 48.9776 340.7645 0.0000 0.0000 -111800.3004 0.0000 -111800.3004 -111800.3004 0.0000 -3535.9182 -3436.2163 533610.0000 -3535.9182 -3436.2163 BRACKET: 9.57844e-05 1.40075 -33195.7 -138.986 48841.5 PRESSURE: 251467 -3515.41 -21.1412 51.2119 -106.254 -3496.61 113.219 76.935 48.6308 -3592.24 GPRESSURE: 251467 -3398.3 -6.27278 68.9447 -86.6901 -3385.63 114.915 58.7031 59.2898 -3522.4 ENERGY: 251467 3228.3611 5284.7705 5049.6754 49.2727 -125804.2275 51.0728 340.7867 0.0000 0.0000 -111800.2883 0.0000 -111800.2883 -111800.2883 0.0000 -3534.7537 -3435.4413 533610.0000 -3534.7537 -3435.4413 BRACKET: 4.43447e-05 0.638296 -33195.7 -138.986 4755.27 PRESSURE: 251468 -3516.39 -20.9566 51.1928 -106.057 -3497.87 113.233 76.8967 48.6486 -3593.14 GPRESSURE: 251468 -3398.92 -6.17222 68.9577 -86.608 -3386.51 114.79 58.6945 59.1666 -3522.99 ENERGY: 251468 3227.2319 5284.3531 5049.7200 49.2722 -125800.8322 49.1870 340.7667 0.0000 0.0000 -111800.3013 0.0000 -111800.3013 -111800.3013 0.0000 -3535.8020 -3436.1396 533610.0000 -3535.8020 -3436.1396 BRACKET: 5.71552e-06 0.0130313 -138.986 350.418 4755.27 PRESSURE: 251469 -3516.4 -20.9545 51.1925 -106.055 -3497.88 113.233 76.8963 48.6486 -3593.15 GPRESSURE: 251469 -3398.93 -6.17102 68.9579 -86.6071 -3386.52 114.788 58.6944 59.165 -3523 ENERGY: 251469 3227.2194 5284.3485 5049.7205 49.2722 -125800.7943 49.1661 340.7665 0.0000 0.0000 -111800.3012 0.0000 -111800.3012 -111800.3012 0.0000 -3535.8136 -3436.1472 533610.0000 -3535.8136 -3436.1472 BRACKET: 5.20112e-06 0.0130313 301.49 350.418 4755.27 PRESSURE: 251470 -3516.39 -20.9564 51.1927 -106.057 -3497.87 113.234 76.8967 48.6486 -3593.14 GPRESSURE: 251470 -3398.92 -6.17211 68.9578 -86.608 -3386.51 114.79 58.6945 59.1665 -3522.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251470 3227.2307 5284.3527 5049.7200 49.2722 -125800.8284 49.1849 340.7667 0.0000 0.0000 -111800.3013 0.0000 -111800.3013 -111800.3013 0.0000 -3535.8032 -3436.1404 533610.0000 -3535.8032 -3436.1404 BRACKET: 5.14968e-06 0.0130313 345.522 350.418 4755.27 PRESSURE: 251471 -3516.39 -20.9566 51.1928 -106.057 -3497.87 113.233 76.8967 48.6486 -3593.14 GPRESSURE: 251471 -3398.92 -6.17221 68.9577 -86.608 -3386.51 114.79 58.6945 59.1666 -3522.99 ENERGY: 251471 3227.2318 5284.3531 5049.7200 49.2722 -125800.8319 49.1868 340.7667 0.0000 0.0000 -111800.3014 0.0000 -111800.3014 -111800.3014 0.0000 -3535.8021 -3436.1397 533610.0000 -3535.8021 -3436.1397 BRACKET: 5.71552e-09 0.000146158 345.522 349.929 350.418 PRESSURE: 251472 -3516.39 -20.9566 51.1927 -106.057 -3497.87 113.233 76.8967 48.6486 -3593.14 GPRESSURE: 251472 -3398.92 -6.17219 68.9577 -86.608 -3386.51 114.79 58.6945 59.1666 -3522.99 ENERGY: 251472 3227.2317 5284.3530 5049.7200 49.2722 -125800.8315 49.1866 340.7667 0.0000 0.0000 -111800.3014 0.0000 -111800.3014 -111800.3014 0.0000 -3535.8022 -3436.1398 533610.0000 -3535.8022 -3436.1398 BRACKET: 1.08595e-09 6.99699e-05 349.488 349.929 350.418 PRESSURE: 251473 -3516.39 -20.9566 51.1928 -106.057 -3497.87 113.233 76.8967 48.6486 -3593.14 GPRESSURE: 251473 -3398.92 -6.17222 68.9577 -86.608 -3386.51 114.79 58.6945 59.1666 -3522.99 ENERGY: 251473 3227.2318 5284.3531 5049.7200 49.2722 -125800.8318 49.1868 340.7667 0.0000 0.0000 -111800.3014 0.0000 -111800.3014 -111800.3014 0.0000 -3535.8022 -3436.1397 533610.0000 -3535.8022 -3436.1397 BRACKET: 6.22991e-10 6.99699e-05 349.883 349.929 350.418 PRESSURE: 251474 -3516.39 -20.9566 51.1928 -106.057 -3497.87 113.233 76.8967 48.6486 -3593.14 GPRESSURE: 251474 -3398.92 -6.1722 68.9577 -86.608 -3386.51 114.79 58.6945 59.1666 -3522.99 ENERGY: 251474 3227.2318 5284.3531 5049.7200 49.2722 -125800.8318 49.1868 340.7667 0.0000 0.0000 -111800.3013 0.0000 -111800.3013 -111800.3013 0.0000 -3535.8021 -3436.1397 533610.0000 -3535.8021 -3436.1397 BRACKET: 5.76696e-10 7.67467e-05 349.924 349.929 350.418 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 68.1745 PRESSURE: 251475 -3520.2 -1.91022 48.9359 -88.0169 -3509.79 89.3017 76.2248 24.4097 -3622.34 GPRESSURE: 251475 -3364.92 12.884 67.5302 -68.2397 -3382.4 95.9885 59.0611 43.2324 -3521.28 ENERGY: 251475 3206.0548 5299.0711 5045.3836 49.4382 -126192.2613 177.2458 342.4937 0.0000 0.0000 -112072.5741 0.0000 -112072.5741 -112072.5741 0.0000 -3550.7766 -3422.8673 533610.0000 -3550.7766 -3422.8673 PRESSURE: 251476 -3592.13 18.1197 46.9212 -68.993 -3590.55 66.1193 75.7951 0.920165 -3709.5 GPRESSURE: 251476 -3333.15 33.7258 66.9947 -48.0878 -3383.35 77.8042 60.2511 28.0052 -3514.21 ENERGY: 251476 3303.9174 5344.7325 5042.5318 49.7924 -126590.1312 320.4188 344.3497 0.0000 0.0000 -112184.3886 0.0000 -112184.3886 -112184.3886 0.0000 -3630.7274 -3410.2361 533610.0000 -3630.7274 -3410.2361 PRESSURE: 251477 -3938.26 60.5084 43.0993 -28.6163 -3956.42 22.3644 75.1431 -43.4489 -4058.14 GPRESSURE: 251477 -3274.4 80.3835 68.3827 -2.92021 -3397.91 43.9339 64.786 0.234763 -3482.61 ENERGY: 251477 3863.5032 5526.4757 5041.1863 51.0574 -127404.6662 654.8715 348.4490 0.0000 0.0000 -111919.1230 0.0000 -111919.1230 -111919.1230 0.0000 -3984.2714 -3384.9714 533610.0000 -3984.2714 -3384.9714 BRACKET: 0.00155054 265.266 -371986 -60358.4 577800 PRESSURE: 251478 -3614.64 22.2267 46.5351 -65.0872 -3614.91 61.5773 75.7259 -3.68321 -3733.89 GPRESSURE: 251478 -3327.02 38.0982 66.9903 -43.856 -3384.09 74.251 60.5814 25.053 -3512.11 ENERGY: 251478 3337.8817 5357.5226 5042.1378 49.8856 -126670.4593 350.9238 344.7364 0.0000 0.0000 -112187.3714 0.0000 -112187.3714 -112187.3714 0.0000 -3654.4803 -3407.7409 533610.0000 -3654.4803 -3407.7409 BRACKET: 0.00103369 268.248 -60358.4 2396.85 577800 PRESSURE: 251479 -3612.27 21.8146 46.5736 -65.4791 -3612.35 62.0311 75.7328 -3.22331 -3731.35 GPRESSURE: 251479 -3327.63 37.658 66.9896 -44.2819 -3384 74.606 60.5472 25.3476 -3512.33 ENERGY: 251479 3334.2682 5356.1891 5042.1745 49.8760 -126662.4140 347.8447 344.6975 0.0000 0.0000 -112187.3639 0.0000 -112187.3639 -112187.3639 0.0000 -3651.9877 -3407.9892 533610.0000 -3651.9877 -3407.9892 BRACKET: 0.000940661 268.248 -3886.76 2396.85 577800 PRESSURE: 251480 -3613.73 22.0685 46.55 -65.2377 -3613.92 61.7526 75.7287 -3.50555 -3732.91 GPRESSURE: 251480 -3327.26 37.9291 66.99 -44.0195 -3384.05 74.3883 60.5683 25.1671 -3512.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251480 3336.4853 5357.0080 5042.1518 49.8819 -126667.3621 349.7380 344.7215 0.0000 0.0000 -112187.3757 0.0000 -112187.3757 -112187.3757 0.0000 -3653.5174 -3407.8359 533610.0000 -3653.5174 -3407.8359 BRACKET: 1.03369e-05 0.0117364 -3886.76 -21.7394 2396.85 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 68.606 PRESSURE: 251481 -3628.35 5.62761 43.1444 -82.6007 -3604.63 90.2298 73.8822 24.6075 -3730.3 GPRESSURE: 251481 -3319.38 17.7616 63.4666 -64.1465 -3336.22 93.2022 62.2591 46.6092 -3488.84 ENERGY: 251481 3308.6103 5390.5336 5039.0515 49.8821 -127048.1770 461.1783 346.7989 0.0000 0.0000 -112452.1223 0.0000 -112452.1223 -112452.1223 0.0000 -3654.4259 -3381.4790 533610.0000 -3654.4259 -3381.4790 PRESSURE: 251482 -3708.61 -9.55671 39.9287 -98.7072 -3660.93 120.14 72.2256 54.1532 -3783.61 GPRESSURE: 251482 -3314.23 -0.411918 60.9777 -82.3415 -3292.67 113.506 65.017 69.6067 -3460.06 ENERGY: 251482 3394.5380 5449.6721 5036.5596 50.1098 -127435.1760 587.8044 348.9909 0.0000 0.0000 -112567.5013 0.0000 -112567.5013 -112567.5013 0.0000 -3717.7180 -3355.6534 533610.0000 -3717.7180 -3355.6534 PRESSURE: 251483 -4064.91 -35.6731 34.2969 -126.668 -3969.04 183.332 69.7121 116.617 -4057.58 GPRESSURE: 251483 -3310.98 -30.479 59.295 -112.51 -3216.81 157.948 73.9814 119.716 -3384.21 ENERGY: 251483 3913.7957 5647.1030 5033.4097 51.2482 -128227.1157 888.6025 353.7186 0.0000 0.0000 -112339.2380 0.0000 -112339.2380 -112339.2380 0.0000 -4030.5115 -3303.9997 533610.0000 -4030.5115 -3303.9997 BRACKET: 0.00148205 228.263 -385421 -80930.4 548260 PRESSURE: 251484 -3740.11 -13.268 39.1394 -102.658 -3686.2 128.104 71.8409 62.0226 -3806.57 GPRESSURE: 251484 -3313.3 -4.78266 60.5147 -86.7235 -3282.02 118.996 65.9224 75.8082 -3451.65 ENERGY: 251484 3435.5579 5469.2665 5036.0126 50.2060 -127536.5583 623.1907 349.5783 0.0000 0.0000 -112572.7464 0.0000 -112572.7464 -112572.7464 0.0000 -3744.2939 -3348.9883 533610.0000 -3744.2939 -3348.9883 BRACKET: 0.000988033 233.508 -80930.4 -1037.51 548260 PRESSURE: 251485 -3763.71 -15.7099 38.6162 -105.26 -3705.61 133.487 71.589 67.3424 -3824.08 GPRESSURE: 251485 -3312.77 -7.64138 60.2426 -89.5904 -3275 122.724 66.5703 80.0176 -3445.79 ENERGY: 251485 3467.4342 5483.4056 5035.6687 50.2791 -127604.8048 647.5273 349.9767 0.0000 0.0000 -112570.5133 0.0000 -112570.5133 -112570.5133 0.0000 -3764.4670 -3344.5183 533610.0000 -3764.4670 -3344.5183 BRACKET: 0.000214149 5.24512 -80930.4 -1037.51 52811.6 PRESSURE: 251486 -3742.37 -13.5141 39.0849 -102.92 -3688.05 128.639 71.8134 62.5516 -3808.24 GPRESSURE: 251486 -3313.24 -5.0713 60.484 -87.013 -3281.31 119.365 65.9838 76.2259 -3451.07 ENERGY: 251486 3438.5879 5470.6444 5035.9774 50.2130 -127543.3709 625.6027 349.6179 0.0000 0.0000 -112572.7274 0.0000 -112572.7274 -112572.7274 0.0000 -3746.2230 -3348.5377 533610.0000 -3746.2230 -3348.5377 BRACKET: 0.00013676 5.24512 -80930.4 -1037.51 4338.33 PRESSURE: 251487 -3740.47 -13.3074 39.1305 -102.7 -3686.5 128.19 71.8362 62.1077 -3806.84 GPRESSURE: 251487 -3313.29 -4.82878 60.5094 -86.7699 -3281.9 119.055 65.932 75.8755 -3451.56 ENERGY: 251487 3436.0403 5469.4864 5036.0070 50.2071 -127537.6479 623.5762 349.5846 0.0000 0.0000 -112572.7463 0.0000 -112572.7463 -112572.7463 0.0000 -3744.6010 -3348.9160 533610.0000 -3744.6010 -3348.9160 BRACKET: 0.000129537 5.24512 -80930.4 -1037.51 -177.625 PRESSURE: 251488 -3740.27 -13.2855 39.1354 -102.676 -3686.34 128.143 71.8388 62.0612 -3806.69 GPRESSURE: 251488 -3313.29 -4.80318 60.5124 -86.7442 -3281.97 119.023 65.9269 75.8386 -3451.61 ENERGY: 251488 3435.7786 5469.3671 5036.0101 50.2065 -127537.0573 623.3671 349.5812 0.0000 0.0000 -112572.7469 0.0000 -112572.7469 -112572.7469 0.0000 -3744.4347 -3348.9555 533610.0000 -3744.4347 -3348.9555 BRACKET: 1.37564e-06 0.00063006 -1037.51 -644.065 -177.625 PRESSURE: 251489 -3740.32 -13.2904 39.1341 -102.682 -3686.37 128.153 71.838 62.0711 -3806.72 GPRESSURE: 251489 -3313.29 -4.80891 60.5115 -86.7499 -3281.95 119.03 65.9277 75.8464 -3451.6 ENERGY: 251489 3435.8352 5469.3929 5036.0094 50.2066 -127537.1852 623.4123 349.5819 0.0000 0.0000 -112572.7469 0.0000 -112572.7469 -112572.7469 0.0000 -3744.4708 -3348.9471 533610.0000 -3744.4708 -3348.9471 BRACKET: 7.46171e-07 0.000643567 -644.065 -543.148 -177.625 PRESSURE: 251490 -3740.34 -13.2932 39.1335 -102.685 -3686.39 128.159 71.8377 62.0771 -3806.74 GPRESSURE: 251490 -3313.29 -4.81221 60.5111 -86.7532 -3281.94 119.034 65.9284 75.8511 -3451.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251490 3435.8691 5469.4083 5036.0090 50.2067 -127537.2618 623.4394 349.5824 0.0000 0.0000 -112572.7469 0.0000 -112572.7469 -112572.7469 0.0000 -3744.4924 -3348.9420 533610.0000 -3744.4924 -3348.9420 BRACKET: 5.84734e-07 0.000671211 -543.148 -482.76 -177.625 PRESSURE: 251491 -3740.36 -13.2949 39.1332 -102.686 -3686.41 128.163 71.8376 62.081 -3806.76 GPRESSURE: 251491 -3313.29 -4.8142 60.511 -86.7553 -3281.94 119.037 65.9289 75.8542 -3451.59 ENERGY: 251491 3435.8913 5469.4185 5036.0087 50.2068 -127537.3121 623.4572 349.5826 0.0000 0.0000 -112572.7470 0.0000 -112572.7470 -112572.7470 0.0000 -3744.5067 -3348.9389 533610.0000 -3744.5067 -3348.9389 BRACKET: 4.88127e-07 0.000787568 -482.76 -443.126 -177.625 PRESSURE: 251492 -3740.37 -13.2961 39.1329 -102.688 -3686.41 128.165 71.8375 62.0836 -3806.76 GPRESSURE: 251492 -3313.29 -4.81564 60.5108 -86.7567 -3281.94 119.038 65.9292 75.8563 -3451.58 ENERGY: 251492 3435.9062 5469.4253 5036.0086 50.2068 -127537.3459 623.4691 349.5828 0.0000 0.0000 -112572.7471 0.0000 -112572.7471 -112572.7471 0.0000 -3744.5163 -3348.9367 533610.0000 -3744.5163 -3348.9367 BRACKET: 4.24707e-07 0.00089113 -443.126 -416.573 -177.625 PRESSURE: 251493 -3740.38 -13.2972 39.1327 -102.689 -3686.42 128.168 71.8373 62.0859 -3806.77 GPRESSURE: 251493 -3313.29 -4.8169 60.5107 -86.7579 -3281.93 119.04 65.9295 75.8581 -3451.58 ENERGY: 251493 3435.9196 5469.4314 5036.0084 50.2068 -127537.3761 623.4798 349.5830 0.0000 0.0000 -112572.7471 0.0000 -112572.7471 -112572.7471 0.0000 -3744.5248 -3348.9347 533610.0000 -3744.5248 -3348.9347 BRACKET: 8.06944e-08 0.000103563 -443.126 -416.573 -392.686 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 70.4933 PRESSURE: 251494 -3528.61 6.82956 55.5073 -83.4263 -3520.76 116.79 89.8009 50.2723 -3668.91 GPRESSURE: 251494 -3258.32 12.3391 68.1586 -70.4795 -3263.79 99.5906 75.5928 57.3474 -3440.39 ENERGY: 251494 3331.9158 5477.2561 5031.0889 49.8306 -127816.3895 734.2518 352.0072 0.0000 0.0000 -112840.0391 0.0000 -112840.0391 -112840.0391 0.0000 -3572.7613 -3320.8324 533610.0000 -3572.7613 -3320.8324 PRESSURE: 251495 -3382.72 27.9014 72.7408 -63.2187 -3417.39 107.179 108.623 40.2257 -3588.47 GPRESSURE: 251495 -3204.2 30.7279 76.4347 -52.9776 -3245.49 81.1487 85.9085 39.8893 -3423.5 ENERGY: 251495 3328.9080 5506.5386 5026.8792 49.6904 -128100.8360 860.9063 354.5416 0.0000 0.0000 -112973.3720 0.0000 -112973.3720 -112973.3720 0.0000 -3462.8612 -3291.0618 533610.0000 -3462.8612 -3291.0618 PRESSURE: 251496 -3286.46 72.6034 109.726 -20.245 -3395.66 93.0296 148.787 25.2036 -3599.76 GPRESSURE: 251496 -3096.46 70.8055 94.8811 -14.7129 -3206.55 47.638 108.489 8.39037 -3371.33 ENERGY: 251496 3627.1510 5628.6290 5020.6053 50.1302 -128685.6160 1164.4214 359.9409 0.0000 0.0000 -112834.7381 0.0000 -112834.7381 -112834.7381 0.0000 -3427.2929 -3224.7790 533610.0000 -3427.2929 -3224.7790 BRACKET: 0.00142314 138.634 -422335 -139771 435057 PRESSURE: 251497 -3335.21 38.5356 81.4708 -53.0069 -3389.4 103.108 118.13 35.9413 -3570.04 GPRESSURE: 251497 -3177.9 40.1461 80.7083 -43.9969 -3236.37 72.526 91.1868 31.7565 -3413.08 ENERGY: 251497 3364.1756 5528.5946 5025.0805 49.7088 -128241.8503 928.7897 355.8207 0.0000 0.0000 -112989.6804 0.0000 -112989.6804 -112989.6804 0.0000 -3431.5494 -3275.7809 533610.0000 -3431.5494 -3275.7809 BRACKET: 0.000948758 154.942 -139771 -894.573 435057 PRESSURE: 251498 -3323.68 41.8671 84.2048 -49.806 -3383.73 101.93 121.104 34.6975 -3567.13 GPRESSURE: 251498 -3169.78 43.1147 82.0546 -41.1645 -3233.52 69.9141 92.8448 29.2965 -3409.56 ENERGY: 251498 3379.9736 5536.4350 5024.5592 49.7260 -128285.6977 950.5814 356.2214 0.0000 0.0000 -112988.2010 0.0000 -112988.2010 -112988.2010 0.0000 -3424.8454 -3270.9538 533610.0000 -3424.8454 -3270.9538 BRACKET: 0.000303604 16.3084 -139771 -894.573 42192.1 PRESSURE: 251499 -3333.99 38.8684 81.7442 -52.6872 -3388.76 102.988 105.77 39.3872 -3634.4 GPRESSURE: 251499 -3177.09 40.4424 80.8431 -43.7143 -3236.08 72.2635 78.6829 35.076 -3477.48 ENERGY: 251499 3365.6512 5529.3570 5025.0277 49.7102 -128246.2294 930.9515 355.8607 0.0000 0.0000 -112989.6712 0.0000 -112989.6712 -112989.6712 0.0000 -3452.3859 -3296.8837 533610.0000 -3452.3859 -3296.8837 BRACKET: 0.000239089 16.3084 -139771 -894.573 3485.8 TCL: membrane dimensions at step 500: {17.1192045284 -17.3447304549} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4648 4660 4669 4726 4747 4768 4828 4840 4882 4900 4936 4975 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5908 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10077 10161 10185 10200 10275 10293 10326 10347 10401 10416 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15015 15024 15027 15030 15042 15060 15138 15204 15216 15240 15294 15330 15345 15414 15492 15507 15555 15633 15636 15693 15726 15804 16110 18949 18952 18979 18991 19003 19015 19018 19051 19075 19114 19117 19120 19126 19129 19132 19222 19261 19360 19375 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 32708 32792 32819 34633 34717 34744 34795 36558 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4591 4603 4654 4681 4696 4702 4717 4738 4741 4750 4771 4777 4786 4795 4807 4819 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5254 5311 5395 5434 5548 5632 9855 9864 9867 9876 9891 9894 9906 9909 9912 9930 10011 10023 10026 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10350 10371 10443 10455 10518 10563 10617 10653 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15093 15129 15168 15180 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 18994 18997 19021 19090 19141 19156 19165 19168 19177 19201 19204 19216 19234 19240 19249 19288 19291 19357 19399 19411 19477 19516 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30969 32717 32738 32765 32801 32807 32810 32816 32894 34642 34663 34690 34726 34732 34735 34741 34819 36567 36588 36615 36651 36657 36660 36666 36744 TCL: Reassign waters to push at step: 500 PRESSURE: 251500 -3334.96 38.6037 81.5266 -52.9415 -3389.27 103.083 105.534 39.4869 -3634.68 GPRESSURE: 251500 -3177.73 40.2068 80.7357 -43.9391 -3236.31 72.4714 78.5507 35.2719 -3477.76 Info: Benchmark time: 64 CPUs 0.0424098 s/step 0.245427 days/ns 80965 kB memory TIMING: 251500 CPU: 24.5147, 0.0483093/step Wall: 24.5147, 0.0483093/step, 0.00670962 hours remaining, 80965 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251500 3364.4764 5528.7506 5025.0697 49.7091 -128242.7481 929.2328 355.8289 0.0000 0.0000 -112989.6807 0.0000 -112989.6807 -112989.6807 0.0000 -3452.9676 -3297.2654 533610.0000 -3452.9676 -3297.2654 BRACKET: 7.16838e-06 0.00952367 -894.573 63.8963 3485.8 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 66.7056 PRESSURE: 251501 -3192.97 31.3686 74.3347 -60.9281 -3220 95.9023 113.482 29.5193 -3426.8 GPRESSURE: 251501 -3161.25 31.9799 71.7678 -50.5983 -3214.4 78.9474 87.6347 39.8174 -3409.24 ENERGY: 251501 3267.5692 5515.5345 5020.8308 48.8312 -128473.7025 1027.6560 358.5036 0.0000 0.0000 -113234.7773 0.0000 -113234.7773 -113234.7773 0.0000 -3279.9232 -3261.6289 533610.0000 -3279.9232 -3261.6289 PRESSURE: 251502 -3118.22 24.819 68.2444 -68.2293 -3108.19 89.5506 108.948 22.6538 -3336.45 GPRESSURE: 251502 -3150.98 24.0459 63.7513 -56.9772 -3191.25 86.2178 84.1104 47.3769 -3399.59 ENERGY: 251502 3276.6871 5527.1898 5017.8734 48.1138 -128709.4600 1141.5918 361.2937 0.0000 0.0000 -113336.7103 0.0000 -113336.7103 -113336.7103 0.0000 -3187.6206 -3247.2740 533610.0000 -3187.6206 -3247.2740 PRESSURE: 251503 -3169.16 14.0104 59.3371 -80.5411 -3054.98 78.2024 103.154 10.2783 -3313.3 GPRESSURE: 251503 -3147.94 9.2406 50.5474 -68.709 -3139.37 102.652 80.0225 64.2326 -3360.74 ENERGY: 251503 3610.4375 5628.3030 5015.8159 47.1722 -129194.9295 1418.2591 367.2200 0.0000 0.0000 -113107.7219 0.0000 -113107.7219 -113107.7219 0.0000 -3179.1463 -3216.0157 533610.0000 -3179.1463 -3216.0157 BRACKET: 0.00142471 228.988 -365461 -63753.5 548936 PRESSURE: 251504 -3111.06 23.5389 67.1157 -69.6666 -3092.02 88.3016 108.145 21.2974 -3324.22 GPRESSURE: 251504 -3149.6 22.4259 62.2013 -58.2736 -3186.21 87.8281 83.505 49.0409 -3396.79 ENERGY: 251504 3291.9002 5532.8443 5017.4174 47.9843 -128759.3638 1167.4301 361.8918 0.0000 0.0000 -113339.8958 0.0000 -113339.8958 -113339.8958 0.0000 -3175.7686 -3244.2003 533610.0000 -3175.7686 -3244.2003 BRACKET: 0.000949804 232.174 -63753.5 -436.451 548936 PRESSURE: 251505 -3107.26 22.4762 66.1831 -70.8639 -3080.17 87.2417 107.491 20.1456 -3315.57 GPRESSURE: 251505 -3148.62 21.0575 60.9028 -59.3655 -3181.85 89.2221 83.0168 50.4787 -3394.17 ENERGY: 251505 3308.5779 5538.5838 5017.0717 47.8790 -128802.2655 1190.1179 362.4079 0.0000 0.0000 -113337.6272 0.0000 -113337.6272 -113337.6272 0.0000 -3167.6671 -3241.5460 533610.0000 -3167.6671 -3241.5460 BRACKET: 0.000184367 3.18546 -63753.5 -436.451 53880.1 PRESSURE: 251506 -3110.59 23.4334 67.0195 -69.7855 -3090.76 88.1942 108.077 21.1808 -3323.28 GPRESSURE: 251506 -3149.49 22.2904 62.0687 -58.3815 -3185.78 87.9658 83.4534 49.1831 -3396.54 ENERGY: 251506 3293.4164 5533.3809 5017.3810 47.9735 -128763.6475 1169.6755 361.9432 0.0000 0.0000 -113339.8769 0.0000 -113339.8769 -113339.8769 0.0000 -3174.8739 -3243.9362 533610.0000 -3174.8739 -3243.9362 BRACKET: 0.000107824 3.18546 -63753.5 -436.451 4990.95 PRESSURE: 251507 -3111.02 23.5285 67.1061 -69.6784 -3091.9 88.2912 108.139 21.2861 -3324.12 GPRESSURE: 251507 -3149.59 22.4124 62.1881 -58.2842 -3186.17 87.8421 83.4999 49.0555 -3396.77 ENERGY: 251507 3292.0503 5532.8976 5017.4138 47.9832 -128759.7923 1167.6544 361.8969 0.0000 0.0000 -113339.8961 0.0000 -113339.8961 -113339.8961 0.0000 -3175.6784 -3244.1740 533610.0000 -3175.6784 -3244.1740 BRACKET: 8.50486e-06 0.019243 -436.451 106.275 4990.95 PRESSURE: 251508 -3111.02 23.5295 67.107 -69.6772 -3091.91 88.2922 108.139 21.2872 -3324.13 GPRESSURE: 251508 -3149.59 22.4138 62.1894 -58.2831 -3186.17 87.8408 83.5004 49.054 -3396.77 ENERGY: 251508 3292.0353 5532.8923 5017.4142 47.9833 -128759.7496 1167.6320 361.8964 0.0000 0.0000 -113339.8962 0.0000 -113339.8962 -113339.8962 0.0000 -3175.6875 -3244.1767 533610.0000 -3175.6875 -3244.1767 BRACKET: 8.50486e-07 0.000443686 -436.451 51.999 106.275 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 63.5344 PRESSURE: 251509 -3072.08 27.3878 63.6962 -66.4545 -3111.65 78.8287 106.258 11.2327 -3333.1 GPRESSURE: 251509 -3103.4 25.6708 59.8442 -54.151 -3179.83 87.9115 88.2341 47.8707 -3389.93 ENERGY: 251509 3262.7021 5512.5198 5014.4141 47.3184 -129035.8045 1258.3295 364.7562 0.0000 0.0000 -113575.7644 0.0000 -113575.7644 -113575.7644 0.0000 -3172.2758 -3224.3865 533610.0000 -3172.2758 -3224.3865 PRESSURE: 251510 -3095.05 31.6216 60.8267 -62.8563 -3182.73 68.7776 104.919 0.590556 -3393.05 GPRESSURE: 251510 -3062.15 28.6888 58.5359 -50.2519 -3169.34 87.5626 94.0021 46.1829 -3377.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251510 3325.2434 5517.7020 5012.3253 46.8535 -129316.6759 1363.7632 367.7274 0.0000 0.0000 -113683.0611 0.0000 -113683.0611 -113683.0611 0.0000 -3223.6086 -3203.0513 533610.0000 -3223.6086 -3203.0513 PRESSURE: 251511 -3325.14 40.9992 56.8044 -54.75 -3477.71 46.1994 103.957 -23.1697 -3665.66 GPRESSURE: 251511 -2992.7 33.8056 59.135 -43.3273 -3134.63 85.4059 108.738 41.0505 -3335.57 ENERGY: 251511 3730.7214 5603.5638 5010.8587 46.5112 -129892.5199 1621.0709 374.0035 0.0000 0.0000 -113505.7905 0.0000 -113505.7905 -113505.7905 0.0000 -3489.5065 -3154.2991 533610.0000 -3489.5065 -3154.2991 BRACKET: 0.00141648 177.271 -363712 -90427.2 469756 PRESSURE: 251512 -3115.78 33.0659 60.0128 -61.6187 -3216.85 65.349 104.603 -3.03019 -3423.52 GPRESSURE: 251512 -3049.72 29.6056 58.3371 -49.0454 -3165 87.3452 96.1036 45.5105 -3372.46 ENERGY: 251512 3365.5045 5524.8372 5011.8415 46.7449 -129409.0130 1401.3010 368.7173 0.0000 0.0000 -113690.0667 0.0000 -113690.0667 -113690.0667 0.0000 -3252.0498 -3195.7284 533610.0000 -3252.0498 -3195.7284 BRACKET: 0.000944319 184.276 -90427.2 -864.361 469756 PRESSURE: 251513 -3129 33.8261 59.6101 -60.9649 -3236.54 63.5596 104.456 -4.91861 -3441.31 GPRESSURE: 251513 -3043.5 30.069 58.2722 -48.4327 -3162.58 87.2242 97.223 45.1504 -3369.54 ENERGY: 251513 3390.0916 5529.5514 5011.6295 46.6970 -129456.7787 1421.2765 369.2319 0.0000 0.0000 -113688.3009 0.0000 -113688.3009 -113688.3009 0.0000 -3268.9481 -3191.8736 533610.0000 -3268.9481 -3191.8736 BRACKET: 0.000232582 7.00557 -90427.2 -864.361 45459.3 PRESSURE: 251514 -3117.03 33.1408 59.9737 -61.5544 -3218.75 65.1691 104.589 -3.22 -3425.23 GPRESSURE: 251514 -3049.1 29.6517 58.3312 -48.9845 -3164.76 87.3317 96.2162 45.4732 -3372.17 ENERGY: 251514 3367.8453 5525.2769 5011.8191 46.7398 -129413.7816 1403.2790 368.7686 0.0000 0.0000 -113690.0529 0.0000 -113690.0529 -113690.0529 0.0000 -3253.6691 -3195.3436 533610.0000 -3253.6691 -3195.3436 BRACKET: 0.000161408 7.00557 -90427.2 -864.361 3761.99 PRESSURE: 251515 -3115.99 33.0778 60.0058 -61.6085 -3217.17 65.3191 104.6 -3.06173 -3423.8 GPRESSURE: 251515 -3049.62 29.6128 58.3356 -49.0357 -3164.96 87.3429 96.1217 45.5042 -3372.41 ENERGY: 251515 3365.8908 5524.9096 5011.8377 46.7440 -129409.8034 1401.6286 368.7258 0.0000 0.0000 -113690.0669 0.0000 -113690.0669 -113690.0669 0.0000 -3252.3173 -3195.6647 533610.0000 -3252.3173 -3195.6647 BRACKET: 7.90819e-06 0.0140224 -864.361 -97.5067 3761.99 PRESSURE: 251516 -3116.09 33.0839 60.0028 -61.6033 -3217.32 65.3041 104.599 -3.07759 -3423.94 GPRESSURE: 251516 -3049.57 29.6165 58.3354 -49.0308 -3164.94 87.3417 96.1314 45.5011 -3372.39 ENERGY: 251516 3366.0854 5524.9461 5011.8359 46.7436 -129410.2009 1401.7935 368.7301 0.0000 0.0000 -113690.0663 0.0000 -113690.0663 -113690.0663 0.0000 -3252.4517 -3195.6323 533610.0000 -3252.4517 -3195.6323 BRACKET: 1.97073e-06 0.000596633 -864.361 -97.5067 288.4 PRESSURE: 251517 -3116 33.0784 60.0055 -61.608 -3217.18 65.3178 104.6 -3.06314 -3423.81 GPRESSURE: 251517 -3049.62 29.6132 58.3355 -49.0353 -3164.96 87.3429 96.1227 45.5041 -3372.41 ENERGY: 251517 3365.9102 5524.9133 5011.8376 46.7440 -129409.8434 1401.6451 368.7262 0.0000 0.0000 -113690.0671 0.0000 -113690.0671 -113690.0671 0.0000 -3252.3308 -3195.6616 533610.0000 -3252.3308 -3195.6616 BRACKET: 6.59718e-07 0.00075886 -97.5067 -58.9159 288.4 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 61.3829 PRESSURE: 251518 -3203.89 40.7165 57.026 -54.4848 -3301.99 68.9898 103.18 -0.0665235 -3535.65 GPRESSURE: 251518 -3060.68 39.1442 61.1296 -40.5756 -3174.62 78.0807 103.803 35.0085 -3392.81 ENERGY: 251518 3359.0504 5502.4825 5008.4688 47.0855 -129690.7621 1484.6781 371.7327 0.0000 0.0000 -113917.2640 0.0000 -113917.2640 -113917.2640 0.0000 -3347.1764 -3209.3699 533610.0000 -3347.1764 -3209.3699 PRESSURE: 251519 -3348.27 49.5371 55.1498 -46.179 -3437.51 72.4656 102.864 2.73379 -3696.28 GPRESSURE: 251519 -3073.68 49.4259 64.9588 -31.3354 -3181.88 68.5978 112.525 24.193 -3408.02 ENERGY: 251519 3436.3084 5505.4672 5005.6090 47.6264 -129976.5485 1581.5896 374.8457 0.0000 0.0000 -114025.1021 0.0000 -114025.1021 -114025.1021 0.0000 -3494.0224 -3221.1915 533610.0000 -3494.0224 -3221.1915 PRESSURE: 251520 -3805.78 70.9211 54.3677 -25.8248 -3859.38 78.3598 105.203 7.27721 -4163.76 GPRESSURE: 251520 -3104.41 72.4139 75.4987 -10.3292 -3187.62 49.0282 132.851 1.62492 -3421.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251520 3850.7064 5587.2494 5001.4285 49.3728 -130562.4115 1819.0390 381.3912 0.0000 0.0000 -113873.2242 0.0000 -113873.2242 -113873.2242 0.0000 -3942.9713 -3237.8511 533610.0000 -3942.9713 -3237.8511 BRACKET: 0.00139977 151.878 -359686 -101890 432336 PRESSURE: 251521 -3418.88 53.2737 54.6982 -42.6407 -3503.17 73.7255 103.013 3.73364 -3771.13 GPRESSURE: 251521 -3079.14 53.6092 66.6923 -27.5456 -3183.98 64.8898 116.143 19.9431 -3412.43 ENERGY: 251521 3488.8143 5513.3653 5004.6440 47.8909 -130087.8710 1622.7016 376.0727 0.0000 0.0000 -114034.3821 0.0000 -114034.3821 -114034.3821 0.0000 -3564.3955 -3225.1840 533610.0000 -3564.3955 -3225.1840 BRACKET: 0.00093318 161.158 -101890 -1255.25 432336 PRESSURE: 251522 -3450.98 54.8916 54.5528 -41.106 -3532.91 74.2426 103.12 4.14173 -3804.67 GPRESSURE: 251522 -3081.5 55.3949 67.4626 -25.9231 -3184.72 63.3297 117.703 18.1511 -3414.02 ENERGY: 251522 3514.6530 5517.7932 5004.2619 48.0115 -130134.7669 1640.5874 376.5920 0.0000 0.0000 -114032.8679 0.0000 -114032.8679 -114032.8679 0.0000 -3596.1890 -3226.7474 533610.0000 -3596.1890 -3226.7474 BRACKET: 0.000254996 9.28006 -101890 -1255.25 41230 PRESSURE: 251523 -3422.02 53.4349 54.6833 -42.4878 -3506.08 73.7771 103.024 3.7744 -3774.43 GPRESSURE: 251523 -3079.37 53.7876 66.769 -27.3835 -3184.06 64.7336 116.298 19.7638 -3412.59 ENERGY: 251523 3491.2964 5513.7785 5004.6052 47.9027 -130092.5524 1624.4731 376.1245 0.0000 0.0000 -114034.3720 0.0000 -114034.3720 -114034.3720 0.0000 -3567.5117 -3225.3406 533610.0000 -3567.5117 -3225.3406 BRACKET: 0.000187177 9.28006 -101890 -1255.25 2985.77 PRESSURE: 251524 -3419.64 53.3126 54.6943 -42.6038 -3503.88 73.738 103.016 3.74352 -3771.93 GPRESSURE: 251524 -3079.2 53.6523 66.7106 -27.5064 -3184 64.852 116.18 19.8997 -3412.47 ENERGY: 251524 3489.4130 5513.4648 5004.6346 47.8937 -130089.0050 1623.1301 376.0852 0.0000 0.0000 -114034.3836 0.0000 -114034.3836 -114034.3836 0.0000 -3565.1494 -3225.2229 533610.0000 -3565.1494 -3225.2229 BRACKET: 7.53538e-06 0.0115669 -1255.25 -228.888 2985.77 PRESSURE: 251525 -3419.88 53.3249 54.6933 -42.5922 -3504.1 73.742 103.017 3.74674 -3772.18 GPRESSURE: 251525 -3079.22 53.6659 66.7165 -27.4941 -3184.01 64.8404 116.192 19.8863 -3412.48 ENERGY: 251525 3489.6008 5513.4960 5004.6317 47.8946 -130089.3601 1623.2643 376.0891 0.0000 0.0000 -114034.3837 0.0000 -114034.3837 -114034.3837 0.0000 -3565.3856 -3225.2350 533610.0000 -3565.3856 -3225.2350 BRACKET: 5.71139e-06 0.0116475 -228.888 92.5259 2985.77 PRESSURE: 251526 -3419.83 53.3227 54.6935 -42.5942 -3504.05 73.7413 103.016 3.74614 -3772.13 GPRESSURE: 251526 -3079.21 53.6635 66.7153 -27.4963 -3184 64.8427 116.19 19.889 -3412.48 ENERGY: 251526 3489.5636 5513.4898 5004.6323 47.8944 -130089.2896 1623.2377 376.0884 0.0000 0.0000 -114034.3835 0.0000 -114034.3835 -114034.3835 0.0000 -3565.3388 -3225.2325 533610.0000 -3565.3388 -3225.2325 BRACKET: 5.25332e-06 0.0116475 28.8871 92.5259 2985.77 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 58.3127 PRESSURE: 251527 -3327.25 38.8286 48.9273 -57.4762 -3432.44 86.6596 98.8349 15.9107 -3701.87 GPRESSURE: 251527 -3041.69 40.2083 56.4856 -39.9642 -3155.06 77.9614 110.63 32.9604 -3391.65 ENERGY: 251527 3438.9992 5471.0153 5000.2661 48.4653 -130269.3293 1685.5239 379.1074 0.0000 0.0000 -114245.9520 0.0000 -114245.9520 -114245.9520 0.0000 -3487.1874 -3196.1341 533610.0000 -3487.1874 -3196.1341 PRESSURE: 251528 -3285.37 25.2236 44.302 -71.469 -3412.78 100.244 95.7943 28.7413 -3677.74 GPRESSURE: 251528 -3003.93 27.4302 47.0236 -51.7164 -3127.55 91.6059 105.87 46.498 -3366.56 ENERGY: 251528 3473.5912 5452.6225 4996.8795 49.1822 -130453.4131 1761.1826 382.2277 0.0000 0.0000 -114337.7273 0.0000 -114337.7273 -114337.7273 0.0000 -3458.6304 -3166.0119 533610.0000 -3458.6304 -3166.0119 PRESSURE: 251529 -3352.44 0.710093 38.5215 -96.7581 -3528.58 128.439 93.1833 55.4286 -3767.24 GPRESSURE: 251529 -2926.42 4.05375 30.6113 -72.9123 -3076.1 120.018 98.9787 74.5793 -3302.03 ENERGY: 251529 3798.3303 5490.6272 4993.0238 51.0509 -130833.4340 1954.1677 388.7724 0.0000 0.0000 -114157.4616 0.0000 -114157.4616 -114157.4616 0.0000 -3549.4202 -3101.5155 533610.0000 -3549.4202 -3101.5155 BRACKET: 0.00139603 180.266 -326165 -68023.5 458133 PRESSURE: 251530 -3282.75 21.8316 43.2884 -74.9617 -3416.16 103.852 95.1926 32.1535 -3679 GPRESSURE: 251530 -2994.04 24.2221 44.6971 -54.6514 -3120.62 95.2221 104.772 50.0793 -3359.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251530 3496.4928 5451.8626 4996.1592 49.3923 -130501.9131 1783.0812 383.0554 0.0000 0.0000 -114341.8697 0.0000 -114341.8697 -114341.8697 0.0000 -3459.3019 -3157.9816 533610.0000 -3459.3019 -3157.9816 BRACKET: 0.000930683 184.408 -68023.5 -536.767 458133 PRESSURE: 251531 -3282.89 19.5978 42.6556 -77.263 -3420.37 106.29 94.8355 34.4601 -3681.59 GPRESSURE: 251531 -2987.39 22.1047 43.1731 -56.5839 -3116.02 97.6664 104.072 52.498 -3354.25 ENERGY: 251531 3515.0349 5452.2924 4995.7137 49.5384 -130534.5331 1798.2642 383.6133 0.0000 0.0000 -114340.0761 0.0000 -114340.0761 -114340.0761 0.0000 -3461.6142 -3152.5534 533610.0000 -3461.6142 -3152.5534 BRACKET: 0.000201922 4.14245 -68023.5 -536.767 44763.2 PRESSURE: 251532 -3282.69 21.6069 43.222 -75.1932 -3416.51 104.095 95.1537 32.3835 -3679.2 GPRESSURE: 251532 -2993.38 24.0092 44.542 -54.8461 -3120.16 95.4657 104.699 50.3206 -3358.79 ENERGY: 251532 3498.2311 5451.8716 4996.1133 49.4067 -130505.1719 1784.5806 383.1110 0.0000 0.0000 -114341.8576 0.0000 -114341.8576 -114341.8576 0.0000 -3459.4679 -3157.4426 533610.0000 -3459.4679 -3157.4426 BRACKET: 0.000129046 4.14245 -68023.5 -536.767 3988.66 PRESSURE: 251533 -3282.74 21.8022 43.279 -74.992 -3416.2 103.884 95.1868 32.184 -3679.03 GPRESSURE: 251533 -2993.95 24.1943 44.676 -54.6769 -3120.56 95.2544 104.762 50.1113 -3359.22 ENERGY: 251533 3496.7199 5451.8633 4996.1532 49.3942 -130502.3419 1783.2781 383.0627 0.0000 0.0000 -114341.8706 0.0000 -114341.8706 -114341.8706 0.0000 -3459.3232 -3157.9110 533610.0000 -3459.3232 -3157.9110 BRACKET: 8.09734e-06 0.0130409 -536.767 58.2141 3988.66 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 56.3521 PRESSURE: 251534 -3167.94 46.6018 51.9541 -50.4513 -3290.31 74.6766 105.486 2.16544 -3574.67 GPRESSURE: 251534 -2993.72 47.6721 51.3798 -33.1715 -3120.65 74.0935 113.591 28.0016 -3371.28 ENERGY: 251534 3421.1852 5415.7730 4993.1713 49.8602 -130650.6134 1832.5138 386.0507 0.0000 0.0000 -114552.0593 0.0000 -114552.0593 -114552.0593 0.0000 -3344.3061 -3161.8868 533610.0000 -3344.3061 -3161.8868 PRESSURE: 251535 -3099.11 72.5903 60.9441 -24.7217 -3214.37 46.2826 116.1 -27.0394 -3513.96 GPRESSURE: 251535 -2990.44 71.9927 58.3318 -10.8036 -3122.48 53.6935 122.608 6.65831 -3378.65 ENERGY: 251535 3416.4664 5396.2652 4991.1032 50.4807 -130802.5264 1894.4189 389.1328 0.0000 0.0000 -114664.6592 0.0000 -114664.6592 -114664.6592 0.0000 -3275.8130 -3163.8543 533610.0000 -3275.8130 -3163.8543 PRESSURE: 251536 -3097.95 127.651 79.6853 29.8211 -3211.1 -8.31434 138.089 -83.2582 -3523.32 GPRESSURE: 251536 -2973.51 122.921 72.9743 36.2611 -3130.08 15.3519 141.153 -33.6046 -3378.42 ENERGY: 251536 3617.5069 5406.9399 4989.7187 52.1827 -131117.0673 2057.7895 395.5795 0.0000 0.0000 -114597.3501 0.0000 -114597.3501 -114597.3501 0.0000 -3277.4593 -3160.6740 533610.0000 -3277.4593 -3160.6740 BRACKET: 0.00138023 112.6 -350678 -139016 286280 PRESSURE: 251537 -3078.76 90.2055 66.9886 -7.27625 -3191.54 28.0747 123.208 -45.7787 -3497.85 GPRESSURE: 251537 -2986.49 88.3552 63.0266 4.28914 -3124.46 40.7467 128.617 -6.91081 -3380.84 ENERGY: 251537 3451.4529 5392.4623 4990.2456 50.9706 -130904.0119 1942.0277 391.2034 0.0000 0.0000 -114685.6495 0.0000 -114685.6495 -114685.6495 0.0000 -3256.0514 -3163.9306 533610.0000 -3256.0514 -3163.9306 BRACKET: 0.000920151 88.2994 -139016 -300.524 286280 PRESSURE: 251538 -3076.99 93.8728 68.2413 -3.64371 -3189.48 24.3772 124.679 -49.5852 -3496.85 GPRESSURE: 251538 -2985.48 91.7524 64.0025 7.42646 -3124.93 38.1343 129.859 -9.65105 -3381.02 ENERGY: 251538 3462.3528 5392.5610 4990.1183 51.0793 -130925.0213 1952.5019 391.6333 0.0000 0.0000 -114684.7746 0.0000 -114684.7746 -114684.7746 0.0000 -3254.4397 -3163.8103 533610.0000 -3254.4397 -3163.8103 BRACKET: 0.000363322 20.9903 -139016 -300.524 28215.8 PRESSURE: 251539 -3078.55 90.5717 67.113 -6.91348 -3191.3 27.7051 123.355 -46.1592 -3497.71 GPRESSURE: 251539 -2986.39 88.6947 63.1233 4.60257 -3124.51 40.4855 128.741 -7.1848 -3380.86 ENERGY: 251539 3452.4859 5392.4587 4990.2321 50.9814 -130906.1094 1943.0643 391.2463 0.0000 0.0000 -114685.6408 0.0000 -114685.6408 -114685.6408 0.0000 -3255.8522 -3163.9201 533610.0000 -3255.8522 -3163.9201 BRACKET: 0.000307639 20.9903 -139016 -300.524 2550.26 PRESSURE: 251540 -3078.74 90.242 67.0006 -7.24012 -3191.52 28.0377 123.223 -45.8167 -3497.83 GPRESSURE: 251540 -2986.48 88.389 63.0359 4.32038 -3124.47 40.7206 128.629 -6.93818 -3380.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251540 3451.5556 5392.4618 4990.2442 50.9717 -130904.2212 1942.1313 391.2077 0.0000 0.0000 -114685.6490 0.0000 -114685.6490 -114685.6490 0.0000 -3256.0307 -3163.9291 533610.0000 -3256.0307 -3163.9291 BRACKET: 0.000302071 20.9903 -139016 -300.524 -15.4406 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 57.9801 PRESSURE: 251541 -3084.25 80.5288 51.2595 -17.105 -3208.34 42.9304 109.185 -31.7644 -3532.52 GPRESSURE: 251541 -2970.41 75.696 51.6165 -3.91587 -3111.39 57.0953 120.358 6.31614 -3389.8 ENERGY: 251541 3428.3811 5385.2525 4987.2296 50.9732 -131121.7647 1984.7735 394.2775 0.0000 0.0000 -114890.8773 0.0000 -114890.8773 -114890.8773 0.0000 -3275.0379 -3157.2026 533610.0000 -3275.0379 -3157.2026 PRESSURE: 251542 -3137.01 71.6303 35.6509 -26.1552 -3275.22 58.4925 95.2796 -17.0426 -3612.06 GPRESSURE: 251542 -2952.51 63.6402 40.3707 -11.4878 -3099.55 73.9308 112.225 20.0353 -3393.99 ENERGY: 251542 3480.9528 5395.0894 4984.6328 51.0972 -131343.2149 2040.7234 397.4466 0.0000 0.0000 -114993.2727 0.0000 -114993.2727 -114993.2727 0.0000 -3341.4295 -3148.6837 533610.0000 -3341.4295 -3148.6837 PRESSURE: 251543 -3383.33 56.456 4.75406 -41.6328 -3558.84 90.9716 67.7895 13.756 -3905.53 GPRESSURE: 251543 -2910.36 41.8266 18.4622 -24.2261 -3078.9 108.716 96.4158 48.6543 -3387 ENERGY: 251543 3816.9650 5467.0185 4980.7099 51.7201 -131797.6568 2193.8031 404.0827 0.0000 0.0000 -114883.3575 0.0000 -114883.3575 -114883.3575 0.0000 -3615.8992 -3125.4202 533610.0000 -3615.8992 -3125.4202 BRACKET: 0.00132646 109.915 -348312 -114484 366660 PRESSURE: 251544 -3179 67.6584 28.2186 -30.1997 -3325.02 66.147 88.664 -9.79096 -3666.1 GPRESSURE: 251544 -2943.21 58.1079 35.056 -14.858 -3094.28 82.1491 108.389 26.7665 -3394.24 ENERGY: 251544 3533.2223 5405.9294 4983.5371 51.2006 -131450.7671 2072.3524 399.0013 0.0000 0.0000 -115005.5241 0.0000 -115005.5241 -115005.5241 0.0000 -3390.0374 -3143.9101 533610.0000 -3390.0374 -3143.9101 BRACKET: 0.000884305 122.167 -114484 -1065.2 366660 PRESSURE: 251545 -3194.55 66.4398 25.8681 -31.4414 -3343.21 68.5988 86.5725 -7.46693 -3685.39 GPRESSURE: 251545 -2940.15 56.3897 33.3813 -15.8893 -3092.65 84.7756 107.181 28.9229 -3394.08 ENERGY: 251545 3553.4909 5410.2037 4983.2099 51.2393 -131485.0578 2083.0422 399.4991 0.0000 0.0000 -115004.3726 0.0000 -115004.3726 -115004.3726 0.0000 -3407.7177 -3142.2938 533610.0000 -3407.7177 -3142.2938 BRACKET: 0.000279224 12.2513 -114484 -1065.2 35123.7 PRESSURE: 251546 -3180.5 67.535 27.9847 -30.3255 -3326.78 66.3913 88.456 -9.55938 -3667.98 GPRESSURE: 251546 -2942.91 57.9347 34.8897 -14.9626 -3094.11 82.411 108.269 26.9815 -3394.23 ENERGY: 251546 3535.1689 5406.3387 4983.5039 51.2043 -131454.1926 2073.4070 399.0510 0.0000 0.0000 -115005.5188 0.0000 -115005.5188 -115005.5188 0.0000 -3391.7567 -3143.7510 533610.0000 -3391.7567 -3143.7510 BRACKET: 0.000218716 12.2513 -114484 -1065.2 2548.72 PRESSURE: 251547 -3179.43 67.6232 28.1519 -30.2356 -3325.52 66.217 88.6047 -9.72463 -3666.64 GPRESSURE: 251547 -2943.12 58.0584 35.0087 -14.8878 -3094.23 82.2241 108.355 26.8281 -3394.24 ENERGY: 251547 3533.7800 5406.0467 4983.5275 51.2016 -131451.7506 2072.6553 399.0156 0.0000 0.0000 -115005.5240 0.0000 -115005.5240 -115005.5240 0.0000 -3390.5296 -3143.8635 533610.0000 -3390.5296 -3143.8635 BRACKET: 0.000213925 12.2513 -114484 -1065.2 -26.4544 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 56.4088 PRESSURE: 251548 -3231.41 79.811 40.6131 -18.0756 -3400.52 72.7972 102.786 -3.96402 -3727.68 GPRESSURE: 251548 -2968.49 72.9861 43.8276 1.35888 -3126.15 77.4989 122.209 17.1377 -3417.01 ENERGY: 251548 3522.1058 5414.4756 4979.6647 50.7723 -131688.8722 2115.4628 401.9840 0.0000 0.0000 -115204.4069 0.0000 -115204.4069 -115204.4069 0.0000 -3453.2042 -3170.5488 533610.0000 -3453.2042 -3170.5488 PRESSURE: 251549 -3330.96 92.4625 52.7089 -5.45198 -3522.3 79.9534 116.603 2.37258 -3831.76 GPRESSURE: 251549 -2993.55 88.1583 52.4658 17.863 -3157.07 73.0051 135.816 7.68772 -3434.71 ENERGY: 251549 3580.1165 5440.5885 4976.6231 50.4937 -131929.7716 2171.0156 405.0539 0.0000 0.0000 -115305.8804 0.0000 -115305.8804 -115305.8804 0.0000 -3561.6733 -3195.1103 533610.0000 -3561.6733 -3195.1103 PRESSURE: 251550 -3671.49 118.991 75.8002 21.0211 -3905.82 95.7233 143.135 16.5033 -4168.83 GPRESSURE: 251550 -3041.47 119.22 69.2588 51.5996 -3214.99 64.8252 162.323 -10.4022 -3454.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251550 3910.1870 5545.2470 4973.0503 50.3851 -132422.6304 2321.8307 411.4975 0.0000 0.0000 -115210.4328 0.0000 -115210.4328 -115210.4328 0.0000 -3915.3800 -3236.8555 533610.0000 -3915.3800 -3236.8555 BRACKET: 0.0013154 101.473 -342963 -119509 340663 PRESSURE: 251551 -3401.91 99.2717 58.8946 1.3427 -3604.65 83.909 123.689 5.89922 -3903.36 GPRESSURE: 251551 -3006.44 96.213 56.9219 26.6165 -3172.77 70.7589 142.842 2.84782 -3441.89 ENERGY: 251551 3638.5994 5461.2483 4975.3627 50.4076 -132057.3275 2205.2867 406.7009 0.0000 0.0000 -115319.7220 0.0000 -115319.7220 -115319.7220 0.0000 -3636.6422 -3207.0361 533610.0000 -3636.6422 -3207.0361 BRACKET: 0.000876932 109.289 -119509 -1108.15 340663 PRESSURE: 251552 -3424.27 101.207 60.6231 3.27419 -3630.19 85.0479 125.671 6.91716 -3925.69 GPRESSURE: 251552 -3010.04 98.4918 58.1732 29.0926 -3177.13 70.1372 144.815 1.49495 -3443.65 ENERGY: 251552 3658.6349 5467.9427 4975.0486 50.3907 -132093.4934 2215.6128 407.1706 0.0000 0.0000 -115318.6931 0.0000 -115318.6931 -115318.6931 0.0000 -3660.0470 -3210.2726 533610.0000 -3660.0470 -3210.2726 BRACKET: 0.000294219 13.8416 -119509 -1108.15 32523.1 PRESSURE: 251553 -3404.1 99.4638 59.0676 1.53432 -3607.16 84.0224 123.887 6.0006 -3905.56 GPRESSURE: 251553 -3006.8 96.4395 57.0471 26.8628 -3173.21 70.6965 143.04 2.71234 -3442.08 ENERGY: 251553 3640.5326 5461.9007 4975.3305 50.4057 -132060.9410 2206.3062 406.7477 0.0000 0.0000 -115319.7175 0.0000 -115319.7175 -115319.7175 0.0000 -3638.9385 -3207.3628 533610.0000 -3638.9385 -3207.3628 BRACKET: 0.000235948 13.8416 -119509 -1108.15 2250.21 PRESSURE: 251554 -3402.59 99.3317 58.948 1.40249 -3605.42 83.9438 123.75 5.93035 -3904.04 GPRESSURE: 251554 -3006.55 96.2835 56.9606 26.6933 -3172.91 70.7394 142.903 2.80567 -3441.95 ENERGY: 251554 3639.1955 5461.4496 4975.3527 50.4070 -132058.4446 2205.6016 406.7154 0.0000 0.0000 -115319.7227 0.0000 -115319.7227 -115319.7227 0.0000 -3637.3509 -3207.1369 533610.0000 -3637.3509 -3207.1369 BRACKET: 6.47459e-06 0.00517658 -1108.15 -69.7607 2250.21 PRESSURE: 251555 -3402.74 99.345 58.9602 1.41586 -3605.6 83.9521 123.764 5.93782 -3904.19 GPRESSURE: 251555 -3006.58 96.2993 56.9695 26.7104 -3172.94 70.7355 142.917 2.79677 -3441.96 ENERGY: 251555 3639.3289 5461.4947 4975.3505 50.4069 -132058.6944 2205.6720 406.7186 0.0000 0.0000 -115319.7228 0.0000 -115319.7228 -115319.7228 0.0000 -3637.5096 -3207.1597 533610.0000 -3637.5096 -3207.1597 BRACKET: 4.47253e-06 0.0052981 -69.7607 162.209 2250.21 PRESSURE: 251556 -3402.71 99.3425 58.9577 1.41334 -3605.56 83.9507 123.761 5.93658 -3904.16 GPRESSURE: 251556 -3006.57 96.2963 56.9676 26.7072 -3172.93 70.7364 142.914 2.7986 -3441.96 ENERGY: 251556 3639.3039 5461.4862 4975.3509 50.4069 -132058.6473 2205.6589 406.7180 0.0000 0.0000 -115319.7224 0.0000 -115319.7224 -115319.7224 0.0000 -3637.4797 -3207.1552 533610.0000 -3637.4797 -3207.1552 BRACKET: 4.10888e-06 0.0052981 118.844 162.209 2250.21 PRESSURE: 251557 -3402.74 99.3448 58.96 1.41561 -3605.59 83.952 123.764 5.93769 -3904.19 GPRESSURE: 251557 -3006.58 96.299 56.9693 26.71 -3172.94 70.7356 142.917 2.79695 -3441.96 ENERGY: 251557 3639.3264 5461.4938 4975.3506 50.4069 -132058.6897 2205.6707 406.7185 0.0000 0.0000 -115319.7228 0.0000 -115319.7228 -115319.7228 0.0000 -3637.5067 -3207.1593 533610.0000 -3637.5067 -3207.1593 BRACKET: 4.03364e-06 0.0052981 157.873 162.209 2250.21 PRESSURE: 251558 -3402.74 99.345 58.9602 1.41582 -3605.6 83.9521 123.764 5.9378 -3904.19 GPRESSURE: 251558 -3006.58 96.2993 56.9694 26.7103 -3172.94 70.7355 142.917 2.79679 -3441.96 ENERGY: 251558 3639.3285 5461.4945 4975.3505 50.4069 -132058.6936 2205.6718 406.7186 0.0000 0.0000 -115319.7228 0.0000 -115319.7228 -115319.7228 0.0000 -3637.5092 -3207.1596 533610.0000 -3637.5092 -3207.1596 BRACKET: 4.0266e-06 0.0052981 161.528 162.209 2250.21 PRESSURE: 251559 -3402.74 99.345 58.9602 1.41585 -3605.6 83.9521 123.764 5.93782 -3904.19 GPRESSURE: 251559 -3006.58 96.2993 56.9695 26.7104 -3172.94 70.7355 142.917 2.79678 -3441.96 ENERGY: 251559 3639.3288 5461.4946 4975.3505 50.4069 -132058.6943 2205.6720 406.7186 0.0000 0.0000 -115319.7228 0.0000 -115319.7228 -115319.7228 0.0000 -3637.5096 -3207.1597 533610.0000 -3637.5096 -3207.1597 BRACKET: 4.02541e-06 0.0052981 162.141 162.209 2250.21 PRESSURE: 251560 -3402.74 99.345 58.9602 1.41586 -3605.6 83.9521 123.764 5.93783 -3904.19 GPRESSURE: 251560 -3006.58 96.2993 56.9695 26.7104 -3172.94 70.7355 142.917 2.79677 -3441.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251560 3639.3289 5461.4947 4975.3505 50.4069 -132058.6944 2205.6720 406.7186 0.0000 0.0000 -115319.7229 0.0000 -115319.7229 -115319.7229 0.0000 -3637.5096 -3207.1597 533610.0000 -3637.5096 -3207.1597 BRACKET: 1.31637e-10 4.69286e-05 162.141 162.203 162.209 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 54.6378 PRESSURE: 251561 -3291.05 97.0927 61.9339 -0.730787 -3480.52 78.9546 128.454 0.187343 -3816.62 GPRESSURE: 251561 -2987.15 95.0542 51.89 25.8103 -3161.6 73.2709 141.28 1.45441 -3471.73 ENERGY: 251561 3562.6826 5463.3870 4972.5589 49.9966 -132206.9165 2237.9606 409.5488 0.0000 0.0000 -115510.7820 0.0000 -115510.7820 -115510.7820 0.0000 -3529.3951 -3206.8242 533610.0000 -3529.3951 -3206.8242 PRESSURE: 251562 -3226.64 95.0148 64.6963 -2.70303 -3398.91 74.4877 132.934 -5.03257 -3769.87 GPRESSURE: 251562 -2968.99 94.0626 46.7716 25.2378 -3147.48 75.7395 139.576 0.0389137 -3496.29 ENERGY: 251562 3550.6179 5483.5350 4970.7524 49.7358 -132358.4862 2282.3164 412.4808 0.0000 0.0000 -115609.0480 0.0000 -115609.0480 -115609.0480 0.0000 -3465.1417 -3204.2509 533610.0000 -3465.1417 -3204.2509 PRESSURE: 251563 -3238.55 91.3594 69.554 -6.14706 -3365.51 66.7723 141.225 -14.2539 -3798.16 GPRESSURE: 251563 -2935.64 92.9647 36.489 25.1915 -3109.87 80.3929 136.032 -3.08132 -3528.77 ENERGY: 251563 3719.4153 5580.0531 4970.1099 49.6577 -132671.3527 2408.5116 418.6504 0.0000 0.0000 -115524.9547 0.0000 -115524.9547 -115524.9547 0.0000 -3467.4073 -3191.4249 533610.0000 -3467.4073 -3191.4249 BRACKET: 0.00130426 98.266 -332848 -119177 314513 PRESSURE: 251564 -3211.23 93.9374 66.132 -3.72212 -3372.44 72.2345 135.317 -7.70142 -3761.49 GPRESSURE: 251564 -2959.43 93.6335 43.9403 25.0711 -3138.41 77.0853 138.619 -0.760912 -3507.53 ENERGY: 251564 3571.4735 5502.6061 4970.1791 49.6553 -132443.5629 2312.0820 414.1430 0.0000 0.0000 -115623.4240 0.0000 -115623.4240 -115623.4240 0.0000 -3448.3881 -3201.7881 533610.0000 -3448.3881 -3201.7881 BRACKET: 0.000869509 98.4693 -119177 -623.822 314513 PRESSURE: 251565 -3209.55 93.6675 66.4988 -3.9767 -3367.66 71.6653 135.932 -8.37963 -3761.34 GPRESSURE: 251565 -2956.96 93.5402 43.1984 25.0504 -3135.86 77.4353 138.367 -0.974068 -3510.19 ENERGY: 251565 3580.1837 5508.5553 4970.0787 49.6417 -132466.0316 2320.5210 414.5841 0.0000 0.0000 -115622.4673 0.0000 -115622.4673 -115622.4673 0.0000 -3446.1824 -3201.0029 533610.0000 -3446.1824 -3201.0029 BRACKET: 0.000302946 14.376 -119177 -623.822 30586.5 PRESSURE: 251566 -3211.02 93.9088 66.1698 -3.7491 -3371.91 72.177 135.38 -7.76983 -3761.44 GPRESSURE: 251566 -2959.18 93.6224 43.8669 25.0672 -3138.15 77.1203 138.595 -0.782363 -3507.8 ENERGY: 251566 3572.2839 5503.1832 4970.1681 49.6538 -132445.8035 2312.9140 414.1870 0.0000 0.0000 -115623.4135 0.0000 -115623.4135 -115623.4135 0.0000 -3448.1236 -3201.7092 533610.0000 -3448.1236 -3201.7092 BRACKET: 0.00024629 14.376 -119177 -623.822 2494.84 PRESSURE: 251567 -3211.2 93.9332 66.137 -3.72608 -3372.36 72.2268 135.325 -7.71061 -3761.49 GPRESSURE: 251567 -2959.39 93.6316 43.9301 25.0702 -3138.37 77.0903 138.615 -0.76369 -3507.57 ENERGY: 251567 3571.5831 5502.6845 4970.1776 49.6551 -132443.8673 2312.1953 414.1490 0.0000 0.0000 -115623.4228 0.0000 -115623.4228 -115623.4228 0.0000 -3448.3507 -3201.7766 533610.0000 -3448.3507 -3201.7766 BRACKET: 0.000240853 14.376 -119177 -623.822 -198.766 PRESSURE: 251568 -3211.23 93.9369 66.1328 -3.72256 -3372.43 72.2332 135.318 -7.70291 -3761.49 GPRESSURE: 251568 -2959.42 93.6334 43.9387 25.0711 -3138.4 77.086 138.619 -0.761397 -3507.54 ENERGY: 251568 3571.4903 5502.6181 4970.1788 49.6553 -132443.6100 2312.0994 414.1439 0.0000 0.0000 -115623.4241 0.0000 -115623.4241 -115623.4241 0.0000 -3448.3826 -3201.7866 533610.0000 -3448.3826 -3201.7866 BRACKET: 8.58081e-07 0.00132126 -623.822 -558.457 -198.766 PRESSURE: 251569 -3211.23 93.9362 66.1332 -3.72319 -3372.42 72.2326 135.319 -7.70371 -3761.49 GPRESSURE: 251569 -2959.42 93.633 43.9376 25.0708 -3138.4 77.0866 138.618 -0.761585 -3507.54 ENERGY: 251569 3571.5012 5502.6259 4970.1787 49.6553 -132443.6400 2312.1107 414.1445 0.0000 0.0000 -115623.4238 0.0000 -115623.4238 -115623.4238 0.0000 -3448.3787 -3201.7852 533610.0000 -3448.3787 -3201.7852 BRACKET: 2.17213e-07 0.000326219 -623.822 -558.457 -516.219 PRESSURE: 251570 -3211.23 93.9366 66.1327 -3.7228 -3372.43 72.2334 135.318 -7.70279 -3761.49 GPRESSURE: 251570 -2959.42 93.6332 43.9384 25.0709 -3138.4 77.0863 138.618 -0.761218 -3507.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251570 3571.4914 5502.6189 4970.1788 49.6553 -132443.6128 2312.1006 414.1440 0.0000 0.0000 -115623.4239 0.0000 -115623.4239 -115623.4239 0.0000 -3448.3821 -3201.7863 533610.0000 -3448.3821 -3201.7863 BRACKET: 1.40478e-07 0.00023281 -623.822 -558.457 -554.227 PRESSURE: 251571 -3211.23 93.9369 66.1328 -3.72256 -3372.43 72.2332 135.318 -7.70292 -3761.49 GPRESSURE: 251571 -2959.42 93.6334 43.9387 25.0711 -3138.4 77.086 138.619 -0.761402 -3507.54 ENERGY: 251571 3571.4904 5502.6182 4970.1788 49.6553 -132443.6103 2312.0995 414.1439 0.0000 0.0000 -115623.4241 0.0000 -115623.4241 -115623.4241 0.0000 -3448.3826 -3201.7866 533610.0000 -3448.3826 -3201.7866 BRACKET: 8.52616e-09 0.00028519 -558.457 -558.038 -554.227 PRESSURE: 251572 -3211.23 93.9369 66.1328 -3.72257 -3372.43 72.2332 135.318 -7.70293 -3761.49 GPRESSURE: 251572 -2959.42 93.6334 43.9387 25.0711 -3138.4 77.086 138.618 -0.76141 -3507.54 ENERGY: 251572 3571.4905 5502.6183 4970.1788 49.6553 -132443.6106 2312.0996 414.1439 0.0000 0.0000 -115623.4241 0.0000 -115623.4241 -115623.4241 0.0000 -3448.3826 -3201.7866 533610.0000 -3448.3826 -3201.7866 BRACKET: 1.61997e-09 5.91585e-05 -558.457 -558.038 -557.655 PRESSURE: 251573 -3211.23 93.9369 66.1328 -3.72256 -3372.43 72.2332 135.318 -7.70292 -3761.49 GPRESSURE: 251573 -2959.42 93.6334 43.9387 25.0711 -3138.4 77.086 138.619 -0.761407 -3507.54 ENERGY: 251573 3571.4904 5502.6182 4970.1788 49.6553 -132443.6103 2312.0996 414.1439 0.0000 0.0000 -115623.4241 0.0000 -115623.4241 -115623.4241 0.0000 -3448.3826 -3201.7866 533610.0000 -3448.3826 -3201.7866 BRACKET: 9.29351e-10 5.23802e-05 -558.457 -558.038 -557.998 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 52.1464 PRESSURE: 251574 -3088.45 91.2363 72.4832 -6.21498 -3260.63 70.2883 143.328 -10.2834 -3614.36 GPRESSURE: 251574 -2977.03 91.587 44.0459 22.7171 -3158.46 84.2459 141.722 3.42315 -3511.92 ENERGY: 251574 3481.6912 5504.7173 4968.2559 49.5964 -132558.4609 2337.3159 416.8026 0.0000 0.0000 -115800.0817 0.0000 -115800.0817 -115800.0817 0.0000 -3321.1467 -3215.8021 533610.0000 -3321.1467 -3215.8021 PRESSURE: 251575 -3010.68 89.8039 78.924 -7.43914 -3191.93 68.6184 151.428 -12.589 -3505.73 GPRESSURE: 251575 -2996.31 90.6874 44.3726 21.4974 -3177.84 91.2518 144.995 7.45303 -3511.6 ENERGY: 251575 3464.1971 5524.8095 4966.8317 49.6328 -132676.3377 2374.0552 419.5591 0.0000 0.0000 -115877.2524 0.0000 -115877.2524 -115877.2524 0.0000 -3236.1121 -3228.5847 533610.0000 -3236.1121 -3228.5847 PRESSURE: 251576 -2988.82 90.6068 92.0088 -6.21991 -3183.5 65.9749 167.83 -16.5037 -3403.49 GPRESSURE: 251576 -3038.99 92.314 45.6912 22.4702 -3213.89 104.926 152.064 15.179 -3496.11 ENERGY: 251576 3645.2283 5618.7711 4965.4932 50.0003 -132920.9620 2483.2873 425.3659 0.0000 0.0000 -115732.8159 0.0000 -115732.8159 -115732.8159 0.0000 -3191.9360 -3249.6631 533610.0000 -3191.9360 -3249.6631 BRACKET: 0.00130363 144.436 -292003 -63322.8 396839 PRESSURE: 251577 -2997.11 89.6195 80.7184 -7.56616 -3180.55 68.2015 153.68 -13.1812 -3482.52 GPRESSURE: 251577 -3001.91 90.6328 44.5052 21.3532 -3183.05 93.1611 145.932 8.54091 -3510.67 ENERGY: 251577 3472.0387 5533.5116 4966.5270 49.6599 -132709.3926 2386.2567 420.3369 0.0000 0.0000 -115881.0619 0.0000 -115881.0619 -115881.0619 0.0000 -3220.0620 -3231.8761 533610.0000 -3220.0620 -3231.8761 BRACKET: 0.000869085 148.246 -63322.8 -197.298 396839 PRESSURE: 251578 -2990.35 89.5602 81.835 -7.5896 -3175.11 67.9546 155.082 -13.5377 -3469.51 GPRESSURE: 251578 -3005.45 90.652 44.5895 21.3156 -3186.27 94.3551 146.517 9.22123 -3509.9 ENERGY: 251578 3479.7181 5539.6424 4966.3560 49.6806 -132730.1626 2394.3406 420.8267 0.0000 0.0000 -115879.5983 0.0000 -115879.5983 -115879.5983 0.0000 -3211.6538 -3233.8754 533610.0000 -3211.6538 -3233.8754 BRACKET: 0.000194809 3.80952 -63322.8 -197.298 39282.4 PRESSURE: 251579 -2996.37 89.611 80.8296 -7.57107 -3179.95 68.178 153.819 -13.2157 -3481.17 GPRESSURE: 251579 -3002.26 90.6323 44.5128 21.347 -3183.38 93.282 145.99 8.61045 -3510.6 ENERGY: 251579 3472.7104 5534.1007 4966.5092 49.6618 -132711.4675 2387.0491 420.3857 0.0000 0.0000 -115881.0504 0.0000 -115881.0504 -115881.0504 0.0000 -3219.1668 -3232.0797 533610.0000 -3219.1668 -3232.0797 BRACKET: 0.000127381 3.80952 -63322.8 -197.298 3749.49 PRESSURE: 251580 -2997.04 89.6186 80.73 -7.5667 -3180.49 68.1994 153.694 -13.1844 -3482.39 GPRESSURE: 251580 -3001.94 90.6327 44.5064 21.3525 -3183.08 93.1734 145.939 8.5481 -3510.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251580 3472.1049 5533.5703 4966.5252 49.6600 -132709.6000 2386.3358 420.3418 0.0000 0.0000 -115881.0620 0.0000 -115881.0620 -115881.0620 0.0000 -3219.9719 -3231.8965 533610.0000 -3219.9719 -3231.8965 BRACKET: 7.49197e-06 0.0115904 -197.298 197.385 3749.49 PRESSURE: 251581 -2997.06 89.6187 80.7271 -7.56671 -3180.51 68.1999 153.69 -13.1837 -3482.42 GPRESSURE: 251581 -3001.93 90.6326 44.5062 21.3525 -3183.07 93.1701 145.937 8.54608 -3510.67 ENERGY: 251581 3472.0875 5533.5548 4966.5257 49.6600 -132709.5456 2386.3149 420.3405 0.0000 0.0000 -115881.0621 0.0000 -115881.0621 -115881.0621 0.0000 -3219.9958 -3231.8913 533610.0000 -3219.9958 -3231.8913 BRACKET: 7.49197e-07 0.000249482 -197.298 93.5433 197.385 PRESSURE: 251582 -2997.06 89.6187 80.7263 -7.56667 -3180.51 68.2001 153.689 -13.1834 -3482.43 GPRESSURE: 251582 -3001.93 90.6326 44.5062 21.3526 -3183.07 93.1692 145.937 8.54561 -3510.67 ENERGY: 251582 3472.0826 5533.5505 4966.5258 49.6600 -132709.5302 2386.3091 420.3401 0.0000 0.0000 -115881.0621 0.0000 -115881.0621 -115881.0621 0.0000 -3220.0024 -3231.8898 533610.0000 -3220.0024 -3231.8898 BRACKET: 2.52327e-07 0.000116337 64.4613 93.5433 197.385 PRESSURE: 251583 -2997.06 89.6187 80.727 -7.5667 -3180.51 68.1999 153.69 -13.1837 -3482.42 GPRESSURE: 251583 -3001.93 90.6326 44.5062 21.3525 -3183.07 93.17 145.937 8.54602 -3510.67 ENERGY: 251583 3472.0870 5533.5544 4966.5257 49.6600 -132709.5440 2386.3144 420.3405 0.0000 0.0000 -115881.0621 0.0000 -115881.0621 -115881.0621 0.0000 -3219.9964 -3231.8911 533610.0000 -3219.9964 -3231.8911 BRACKET: 2.0264e-07 0.000116337 90.6348 93.5433 197.385 PRESSURE: 251584 -2997.06 89.6187 80.7271 -7.56671 -3180.51 68.1999 153.69 -13.1837 -3482.42 GPRESSURE: 251584 -3001.93 90.6326 44.5062 21.3525 -3183.07 93.1701 145.937 8.54607 -3510.67 ENERGY: 251584 3472.0874 5533.5548 4966.5257 49.6600 -132709.5454 2386.3149 420.3405 0.0000 0.0000 -115881.0622 0.0000 -115881.0622 -115881.0622 0.0000 -3219.9958 -3231.8913 533610.0000 -3219.9958 -3231.8913 BRACKET: 5.52077e-09 4.76439e-05 90.6348 93.2513 93.5433 PRESSURE: 251585 -2997.06 89.6187 80.7271 -7.56671 -3180.51 68.1999 153.69 -13.1837 -3482.42 GPRESSURE: 251585 -3001.93 90.6326 44.5062 21.3525 -3183.07 93.17 145.937 8.54607 -3510.67 ENERGY: 251585 3472.0874 5533.5548 4966.5257 49.6600 -132709.5452 2386.3148 420.3405 0.0000 0.0000 -115881.0621 0.0000 -115881.0621 -115881.0621 0.0000 -3219.9959 -3231.8913 533610.0000 -3219.9959 -3231.8913 BRACKET: 1.04895e-09 6.94032e-05 92.9909 93.2513 93.5433 PRESSURE: 251586 -2997.06 89.6187 80.7271 -7.56671 -3180.51 68.1999 153.69 -13.1837 -3482.42 GPRESSURE: 251586 -3001.93 90.6326 44.5062 21.3525 -3183.07 93.17 145.937 8.54607 -3510.67 ENERGY: 251586 3472.0874 5533.5548 4966.5257 49.6600 -132709.5455 2386.3149 420.3405 0.0000 0.0000 -115881.0622 0.0000 -115881.0622 -115881.0622 0.0000 -3219.9958 -3231.8913 533610.0000 -3219.9958 -3231.8913 BRACKET: 4.96869e-10 0.000101476 92.9909 93.2279 93.2513 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 50.3019 PRESSURE: 251587 -2965.54 99.0387 75.2002 2.20347 -3164.32 72.3853 149.745 -9.50729 -3481.82 GPRESSURE: 251587 -3000.72 99.1145 43.7194 26.8338 -3186.9 90.546 145.45 1.94617 -3528.63 ENERGY: 251587 3434.4504 5548.8147 4963.7257 49.6425 -132883.6810 2404.4669 422.8164 0.0000 0.0000 -116059.7644 0.0000 -116059.7644 -116059.7644 0.0000 -3203.8947 -3238.7511 533610.0000 -3203.8947 -3238.7511 PRESSURE: 251588 -2972.9 109.383 69.7664 12.8981 -3189.95 76.884 145.893 -5.51764 -3518 GPRESSURE: 251588 -2997.59 108.405 43.1157 33.1295 -3190.27 88.2847 145.08 -4.27384 -3541.94 ENERGY: 251588 3451.5727 5577.0051 4961.5125 49.7931 -133060.7105 2433.7339 425.3783 0.0000 0.0000 -116161.7147 0.0000 -116161.7147 -116161.7147 0.0000 -3226.9498 -3243.2637 533610.0000 -3226.9498 -3243.2637 PRESSURE: 251589 -3103.31 132.644 59.0978 36.8593 -3366.57 86.7778 138.388 3.35801 -3700.41 GPRESSURE: 251589 -2984.71 129.307 42.3789 48.0507 -3195.08 85.0088 144.601 -15.4309 -3554.01 ENERGY: 251589 3651.9044 5672.0594 4958.8676 50.6114 -133423.3227 2526.6877 430.7605 0.0000 0.0000 -116132.4317 0.0000 -116132.4317 -116132.4317 0.0000 -3390.0947 -3244.6007 533610.0000 -3390.0947 -3244.6007 BRACKET: 0.00129404 101.95 -325505 -147100 216968 PRESSURE: 251590 -3007.35 118.429 65.4008 22.2286 -3241.56 80.7696 142.813 -2.04569 -3574.42 GPRESSURE: 251590 -2993.49 116.527 42.7423 38.8206 -3192.59 86.7503 144.846 -9.0162 -3549.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251590 3506.0305 5609.4062 4960.1502 50.0413 -133206.6618 2465.8757 427.5233 0.0000 0.0000 -116187.6345 0.0000 -116187.6345 -116187.6345 0.0000 -3274.4443 -3245.1004 533610.0000 -3274.4443 -3245.1004 BRACKET: 0.000862696 55.2028 -147100 -695.563 216968 PRESSURE: 251591 -3014.52 119.799 64.7678 23.64 -3251.41 81.3519 142.367 -1.5238 -3584.7 GPRESSURE: 251591 -2992.77 117.758 42.6974 39.696 -3192.89 86.5478 144.818 -9.68681 -3550.02 ENERGY: 251591 3517.0570 5614.8540 4959.9840 50.0872 -133228.1515 2471.2113 427.8416 0.0000 0.0000 -116187.1164 0.0000 -116187.1164 -116187.1164 0.0000 -3283.5427 -3245.2264 533610.0000 -3283.5427 -3245.2264 BRACKET: 0.000401697 25.9197 -147100 -695.563 20850.9 PRESSURE: 251592 -3008.04 118.565 65.3365 22.3689 -3242.52 80.8286 142.767 -1.99274 -3575.42 GPRESSURE: 251592 -2993.42 116.649 42.7367 38.9072 -3192.62 86.7306 144.842 -9.08264 -3549.3 ENERGY: 251592 3507.0978 5609.9428 4960.1332 50.0458 -133208.8082 2466.4019 427.5551 0.0000 0.0000 -116187.6316 0.0000 -116187.6316 -116187.6316 0.0000 -3275.3287 -3245.1140 533610.0000 -3275.3287 -3245.1140 BRACKET: 0.000355597 25.9197 -147100 -695.563 1457.13 PRESSURE: 251593 -3007.54 118.467 65.3828 22.2675 -3241.82 80.7858 142.8 -2.0311 -3574.7 GPRESSURE: 251593 -2993.47 116.561 42.7405 38.8447 -3192.6 86.7449 144.844 -9.03451 -3549.24 ENERGY: 251593 3506.3238 5609.5538 4960.1455 50.0426 -133207.2518 2466.0206 427.5321 0.0000 0.0000 -116187.6334 0.0000 -116187.6334 -116187.6334 0.0000 -3274.6862 -3245.1029 533610.0000 -3274.6862 -3245.1029 BRACKET: 0.000351887 25.9197 -147100 -695.563 -102.42 PRESSURE: 251594 -3007.4 118.438 65.3965 22.238 -3241.62 80.7734 142.81 -2.04228 -3574.49 GPRESSURE: 251594 -2993.48 116.535 42.7419 38.8265 -3192.59 86.7489 144.846 -9.02073 -3549.23 ENERGY: 251594 3506.1014 5609.4419 4960.1491 50.0416 -133206.8048 2465.9108 427.5254 0.0000 0.0000 -116187.6346 0.0000 -116187.6346 -116187.6346 0.0000 -3274.5030 -3245.1013 533610.0000 -3274.5030 -3245.1013 BRACKET: 1.41144e-06 0.00115927 -695.563 -552.07 -102.42 PRESSURE: 251595 -3007.42 118.443 65.3942 22.243 -3241.66 80.7754 142.808 -2.04047 -3574.52 GPRESSURE: 251595 -2993.48 116.54 42.7416 38.8296 -3192.59 86.7481 144.845 -9.02313 -3549.23 ENERGY: 251595 3506.1389 5609.4608 4960.1485 50.0418 -133206.8803 2465.9293 427.5266 0.0000 0.0000 -116187.6344 0.0000 -116187.6344 -116187.6344 0.0000 -3274.5340 -3245.1016 533610.0000 -3274.5340 -3245.1016 BRACKET: 5.22067e-07 0.000160825 -695.563 -552.07 -476.194 PRESSURE: 251596 -3007.4 118.439 65.3961 22.2389 -3241.63 80.7738 142.809 -2.04192 -3574.49 GPRESSURE: 251596 -2993.48 116.536 42.7418 38.827 -3192.59 86.7487 144.846 -9.02118 -3549.23 ENERGY: 251596 3506.1086 5609.4455 4960.1490 50.0417 -133206.8192 2465.9143 427.5257 0.0000 0.0000 -116187.6346 0.0000 -116187.6346 -116187.6346 0.0000 -3274.5090 -3245.1014 533610.0000 -3274.5090 -3245.1014 BRACKET: 3.76038e-07 0.000112126 -695.563 -552.07 -537.549 PRESSURE: 251597 -3007.4 118.438 65.3965 22.2381 -3241.62 80.7735 142.81 -2.04222 -3574.49 GPRESSURE: 251597 -2993.48 116.535 42.7419 38.8265 -3192.59 86.7488 144.846 -9.02081 -3549.23 ENERGY: 251597 3506.1026 5609.4425 4960.1491 50.0416 -133206.8071 2465.9113 427.5255 0.0000 0.0000 -116187.6345 0.0000 -116187.6345 -116187.6345 0.0000 -3274.5040 -3245.1013 533610.0000 -3274.5040 -3245.1013 BRACKET: 3.47027e-07 0.000112126 -695.563 -552.07 -549.745 PRESSURE: 251598 -3007.4 118.438 65.3965 22.238 -3241.62 80.7734 142.81 -2.04227 -3574.49 GPRESSURE: 251598 -2993.48 116.535 42.7419 38.8265 -3192.59 86.7489 144.846 -9.02074 -3549.23 ENERGY: 251598 3506.1015 5609.4419 4960.1491 50.0416 -133206.8050 2465.9108 427.5255 0.0000 0.0000 -116187.6346 0.0000 -116187.6346 -116187.6346 0.0000 -3274.5031 -3245.1013 533610.0000 -3274.5031 -3245.1013 BRACKET: 3.42041e-07 0.000112126 -695.563 -552.07 -551.839 PRESSURE: 251599 -3007.4 118.438 65.3965 22.238 -3241.62 80.7734 129.25 0.209976 -3639.3 GPRESSURE: 251599 -2993.48 116.535 42.7419 38.8264 -3192.59 86.7489 131.272 -6.76707 -3614.08 ENERGY: 251599 3506.1014 5609.4419 4960.1491 50.0416 -133206.8048 2465.9108 427.5254 0.0000 0.0000 -116187.6346 0.0000 -116187.6346 -116187.6346 0.0000 -3296.1083 -3266.7193 533610.0000 -3296.1083 -3266.7193 BRACKET: 3.41543e-07 0.000112126 -695.563 -552.07 -476.585 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 52.693 TCL: membrane dimensions at step 600: {17.1080140416 -17.352240038} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4660 4669 4726 4747 4768 4828 4840 4882 4900 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5908 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10077 10161 10185 10200 10275 10293 10326 10347 10401 10416 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 15015 15024 15027 15030 15042 15060 15138 15204 15216 15240 15294 15330 15345 15414 15492 15507 15555 15633 15636 15693 15726 15804 16110 18949 18952 18979 18991 19003 19015 19018 19051 19075 19114 19117 19120 19126 19129 19132 19222 19261 19360 19375 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 32708 32792 32819 34633 34717 34744 34795 36558 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4591 4603 4654 4681 4696 4702 4717 4738 4741 4750 4771 4777 4786 4795 4807 4819 4855 4861 4909 4921 4948 4957 4960 4966 4996 5068 5092 5194 5197 5200 5254 5311 5395 5434 5548 5632 9855 9864 9867 9876 9891 9894 9906 9909 9912 9930 10011 10023 10026 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10617 10653 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15093 15129 15168 15180 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 18997 19021 19090 19141 19156 19165 19168 19177 19201 19204 19216 19234 19240 19249 19288 19291 19357 19399 19411 19477 19516 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30912 30969 32717 32738 32765 32801 32807 32810 32816 32894 34642 34663 34690 34726 34732 34735 34741 34819 36567 36588 36615 36651 36657 36660 36666 36744 TCL: Reassign waters to push at step: 600 PRESSURE: 251600 -3197.48 56.2581 89.7485 -39.3139 -3464.66 135.934 153.429 56.0234 -3667.67 GPRESSURE: 251600 -3273.26 53.6987 38.621 -10.2658 -3558.11 166.29 123.914 83.6169 -3751.23 Info: Benchmark time: 64 CPUs 0.0424058 s/step 0.245404 days/ns 80966 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251600 4684.7418 5756.9393 4956.2430 48.8448 -133280.0818 2361.3955 426.4729 0.0000 0.0000 -115045.4446 0.0000 -115045.4446 -115045.4446 0.0000 -3443.2719 -3527.5332 533610.0000 -3443.2719 -3527.5332 BRACKET: 0.002048 1142.19 -526930 -526930 1.61941e+06 PRESSURE: 251601 -3016.99 99.1104 68.1693 3.06276 -3238.61 90.4818 145.801 8.63325 -3569.11 GPRESSURE: 251601 -3033.43 96.6047 39.1978 22.4139 -3234.65 102.133 140.683 9.58496 -3579.73 ENERGY: 251601 3461.7105 5576.3784 4958.6380 49.5459 -133225.4316 2434.2957 427.1763 0.0000 0.0000 -116317.6869 0.0000 -116317.6869 -116317.6869 0.0000 -3274.9040 -3282.6043 533610.0000 -3274.9040 -3282.6043 BRACKET: 0.002048 1272.24 -526930 3874.19 1.61941e+06 PRESSURE: 251602 -3014.98 100.944 67.7956 4.88063 -3237.27 89.3719 145.432 7.50752 -3569.28 GPRESSURE: 251602 -3028.63 98.4838 39.4729 23.9477 -3229.1 100.447 141.046 7.65731 -3576.59 ENERGY: 251602 3456.4345 5577.7510 4958.7735 49.5891 -133223.5950 2437.2757 427.2085 0.0000 0.0000 -116316.5628 0.0000 -116316.5628 -116316.5628 0.0000 -3273.8422 -3278.1070 533610.0000 -3273.8422 -3278.1070 BRACKET: 0.00160028 1272.24 -49134.9 3874.19 1.61941e+06 PRESSURE: 251603 -3016.78 99.2928 68.1309 3.24361 -3238.46 90.3697 145.763 8.51955 -3569.12 GPRESSURE: 251603 -3032.94 96.7915 39.2244 22.5663 -3234.08 101.963 140.718 9.39099 -3579.42 ENERGY: 251603 3461.0860 5576.4962 4958.6514 49.5501 -133225.2487 2434.5919 427.1794 0.0000 0.0000 -116317.6937 0.0000 -116317.6937 -116317.6937 0.0000 -3274.7880 -3282.1475 533610.0000 -3274.7880 -3282.1475 BRACKET: 4.97471e-05 1.13089 -49134.9 -1425.65 3874.19 PRESSURE: 251604 -3016.83 99.2463 68.1408 3.1975 -3238.5 90.3984 145.773 8.54869 -3569.12 GPRESSURE: 251604 -3033.07 96.7439 39.2178 22.5274 -3234.23 102.006 140.71 9.44063 -3579.5 ENERGY: 251604 3461.2434 5576.4657 4958.6480 49.5491 -133225.2952 2434.5162 427.1786 0.0000 0.0000 -116317.6943 0.0000 -116317.6943 -116317.6943 0.0000 -3274.8173 -3282.2638 533610.0000 -3274.8173 -3282.2638 BRACKET: 4.97471e-06 0.00741262 -1425.65 -72.364 3874.19 PRESSURE: 251605 -3016.85 99.2327 68.1438 3.18402 -3238.51 90.4067 145.776 8.5571 -3569.12 GPRESSURE: 251605 -3033.1 96.73 39.2158 22.5161 -3234.27 102.019 140.707 9.45501 -3579.52 ENERGY: 251605 3461.2896 5576.4569 4958.6470 49.5487 -133225.3090 2434.4941 427.1784 0.0000 0.0000 -116317.6943 0.0000 -116317.6943 -116317.6943 0.0000 -3274.8260 -3282.2979 533610.0000 -3274.8260 -3282.2979 BRACKET: 3.70447e-06 0.00747948 -72.364 322.3 3874.19 PRESSURE: 251606 -3016.84 99.237 68.1429 3.18828 -3238.51 90.4041 145.775 8.55443 -3569.12 GPRESSURE: 251606 -3033.09 96.7344 39.2165 22.5196 -3234.26 102.015 140.708 9.45044 -3579.51 ENERGY: 251606 3461.2748 5576.4597 4958.6473 49.5488 -133225.3046 2434.5012 427.1785 0.0000 0.0000 -116317.6943 0.0000 -116317.6943 -116317.6943 0.0000 -3274.8233 -3282.2871 533610.0000 -3274.8233 -3282.2871 BRACKET: 3.45276e-06 0.00747948 195.799 322.3 3874.19 PRESSURE: 251607 -3016.85 99.2336 68.1436 3.18488 -3238.51 90.4061 145.776 8.55655 -3569.12 GPRESSURE: 251607 -3033.1 96.7309 39.2159 22.5168 -3234.27 102.018 140.707 9.45407 -3579.52 ENERGY: 251607 3461.2866 5576.4574 4958.6470 49.5488 -133225.3081 2434.4955 427.1784 0.0000 0.0000 -116317.6943 0.0000 -116317.6943 -116317.6943 0.0000 -3274.8255 -3282.2958 533610.0000 -3274.8255 -3282.2958 BRACKET: 3.35772e-06 0.00747948 297.053 322.3 3874.19 PRESSURE: 251608 -3016.85 99.2328 68.1437 3.18411 -3238.51 90.4066 145.776 8.55704 -3569.12 GPRESSURE: 251608 -3033.1 96.7301 39.2159 22.5161 -3234.27 102.019 140.707 9.45491 -3579.52 ENERGY: 251608 3461.2893 5576.4569 4958.6470 49.5487 -133225.3088 2434.4943 427.1784 0.0000 0.0000 -116317.6942 0.0000 -116317.6942 -116317.6942 0.0000 -3274.8260 -3282.2977 533610.0000 -3274.8260 -3282.2977 BRACKET: 3.33639e-06 0.00747948 319.775 322.3 3874.19 PRESSURE: 251609 -3016.85 99.2327 68.1438 3.18403 -3238.51 90.4067 145.776 8.55709 -3569.12 GPRESSURE: 251609 -3033.1 96.73 39.2158 22.5161 -3234.27 102.019 140.707 9.455 -3579.52 ENERGY: 251609 3461.2896 5576.4569 4958.6470 49.5487 -133225.3090 2434.4942 427.1784 0.0000 0.0000 -116317.6943 0.0000 -116317.6943 -116317.6943 0.0000 -3274.8260 -3282.2979 533610.0000 -3274.8260 -3282.2979 BRACKET: 3.33426e-06 0.00747948 322.047 322.3 3874.19 PRESSURE: 251610 -3016.85 99.2327 68.1438 3.18402 -3238.51 90.4067 145.776 8.5571 -3569.12 GPRESSURE: 251610 -3033.1 96.73 39.2158 22.5161 -3234.27 102.019 140.707 9.45501 -3579.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251610 3461.2896 5576.4569 4958.6470 49.5487 -133225.3090 2434.4941 427.1784 0.0000 0.0000 -116317.6943 0.0000 -116317.6943 -116317.6943 0.0000 -3274.8260 -3282.2979 533610.0000 -3274.8260 -3282.2979 BRACKET: 2.36986e-10 7.89568e-06 322.047 322.275 322.3 NEW SEARCH DIRECTION INITIAL STEP: 0.000512 GRADIENT TOLERANCE: 28.1072 PRESSURE: 251611 -3021.65 97.6114 67.7385 1.72265 -3233.25 89.0968 145.328 7.40241 -3576 GPRESSURE: 251611 -3050.73 96.9368 39.0859 22.4223 -3249.69 100.227 139.516 8.6147 -3597.16 ENERGY: 251611 3454.4130 5559.3000 4957.8608 49.2236 -133255.4458 2406.7201 426.8870 0.0000 0.0000 -116401.0414 0.0000 -116401.0414 -116401.0414 0.0000 -3276.9664 -3299.1935 533610.0000 -3276.9664 -3299.1935 PRESSURE: 251612 -3028.65 96.0566 67.3695 0.327745 -3230.15 87.8203 144.916 6.28124 -3584.8 GPRESSURE: 251612 -3068.2 97.2187 38.9706 22.4067 -3264.88 98.442 138.34 7.78433 -3614.33 ENERGY: 251612 3455.2585 5544.9754 4957.2383 48.9435 -133285.5908 2379.9677 426.6011 0.0000 0.0000 -116472.6063 0.0000 -116472.6063 -116472.6063 0.0000 -3281.2033 -3315.8034 533610.0000 -3281.2033 -3315.8034 PRESSURE: 251613 -3049.3 93.1294 66.7383 -2.27961 -3230.48 85.3745 144.2 4.14584 -3608.14 GPRESSURE: 251613 -3102.71 97.9928 38.784 22.5907 -3294.6 94.8996 136.031 6.15558 -3647.21 ENERGY: 251613 3480.1463 5524.8114 4956.4810 48.5179 -133345.8887 2329.4967 426.0460 0.0000 0.0000 -116580.3894 0.0000 -116580.3894 -116580.3894 0.0000 -3295.9721 -3348.1744 533610.0000 -3295.9721 -3348.1744 PRESSURE: 251614 -3117.23 88.0201 65.9211 -6.74922 -3257.36 80.9207 143.212 0.312989 -3677.9 GPRESSURE: 251614 -3170.11 100.395 38.6147 23.8397 -3351.49 87.919 131.619 3.01776 -3707.44 ENERGY: 251614 3622.9544 5518.3506 4956.8771 48.2044 -133466.5403 2240.4904 425.0019 0.0000 0.0000 -116654.6615 0.0000 -116654.6615 -116654.6615 0.0000 -3350.8290 -3409.6798 533610.0000 -3350.8290 -3409.6798 PRESSURE: 251615 -3360.69 80.6793 66.0357 -12.8107 -3416.73 73.8441 142.984 -5.52168 -3910.52 GPRESSURE: 251615 -3299.33 108.493 39.1442 29.7416 -3456.03 74.3354 123.678 -2.85786 -3806.5 ENERGY: 251615 4283.0971 5640.3875 4964.8437 49.7243 -133708.0409 2108.9149 423.1789 0.0000 0.0000 -116237.8944 0.0000 -116237.8944 -116237.8944 0.0000 -3562.6438 -3520.6182 533610.0000 -3562.6438 -3520.6182 BRACKET: 0.00380993 416.767 -132648 15670.9 312618 PRESSURE: 251616 -3108.36 88.5151 65.9769 -6.32183 -3252.86 81.3646 143.286 0.691305 -3669.07 GPRESSURE: 251616 -3163.08 100.089 38.6166 23.6543 -3345.63 88.6516 132.069 3.34344 -3701.41 ENERGY: 251616 3601.9900 5516.9032 4956.7174 48.2037 -133453.7855 2249.1525 425.1081 0.0000 0.0000 -116655.7108 0.0000 -116655.7108 -116655.7108 0.0000 -3343.4293 -3403.3760 533610.0000 -3343.4293 -3403.3760 BRACKET: 0.00126998 75.3213 -132648 -0.935958 15670.9 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 74.4813 PRESSURE: 251617 -3279.49 104.197 48.5387 10.2519 -3518.75 82.5225 125.604 2.76545 -3854.54 GPRESSURE: 251617 -3255.22 105.927 53.107 18.7927 -3472.05 92.3437 140.89 10.7707 -3769.12 ENERGY: 251617 3537.0308 5510.9974 4954.9564 48.8175 -133658.5334 2139.2104 423.7410 0.0000 0.0000 -117043.7798 0.0000 -117043.7798 -117043.7798 0.0000 -3550.9295 -3498.7971 533610.0000 -3550.9295 -3498.7971 PRESSURE: 251618 -3541.37 122.209 34.3139 29.1556 -3862.21 82.5736 111.136 3.73278 -4106.49 GPRESSURE: 251618 -3356.63 114.713 68.4797 16.9476 -3594.14 94.8407 150.66 16.8297 -3823.74 ENERGY: 251618 3914.6582 5577.9620 4954.2070 49.6754 -133862.1014 2060.2566 422.5416 0.0000 0.0000 -116882.8005 0.0000 -116882.8005 -116882.8005 0.0000 -3836.6885 -3591.5040 533610.0000 -3836.6885 -3591.5040 BRACKET: 0.00177885 388.069 -744813 -127806 489944 PRESSURE: 251619 -3326.24 107.738 45.3326 13.9776 -3583.45 82.6257 122.347 3.05819 -3901.22 GPRESSURE: 251619 -3275.45 107.505 56.2144 18.1644 -3497.65 92.9577 142.832 12.1361 -3781.49 ENERGY: 251619 3578.8181 5518.8705 4954.7182 48.9752 -133700.7621 2120.3515 423.4791 0.0000 0.0000 -117055.5495 0.0000 -117055.5495 -117055.5495 0.0000 -3603.6345 -3518.1953 533610.0000 -3603.6345 -3518.1953 BRACKET: 0.000889423 172.749 -127806 -56.513 489944 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 52.7535 PRESSURE: 251620 -3348.59 95.0781 38.5435 1.84154 -3580.35 87.563 115.442 8.47238 -3930.88 GPRESSURE: 251620 -3296.18 93.3066 51.0877 2.43879 -3497.51 94.337 133.758 16.1577 -3830.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251620 3535.3733 5500.3708 4952.2367 49.1103 -133773.8305 2073.2902 422.6036 0.0000 0.0000 -117240.8456 0.0000 -117240.8456 -117240.8456 0.0000 -3619.9390 -3541.3732 533610.0000 -3619.9390 -3541.3732 PRESSURE: 251621 -3403.21 84.5805 33.3956 -8.13194 -3599.6 92.128 110.178 13.5142 -3974.54 GPRESSURE: 251621 -3334.36 81.4201 47.6051 -11.0213 -3505.13 95.3285 126.378 19.7673 -3878.63 ENERGY: 251621 3625.9529 5507.4052 4950.4387 49.5022 -133846.9965 2032.1057 421.8039 0.0000 0.0000 -117259.7879 0.0000 -117259.7879 -117259.7879 0.0000 -3659.1158 -3572.7055 533610.0000 -3659.1158 -3572.7055 PRESSURE: 251622 -3609.74 70.1316 28.1754 -21.5325 -3705.49 100.062 104.725 22.4021 -4103.96 GPRESSURE: 251622 -3463.61 64.6099 45.7328 -31.0973 -3544.08 96.0294 116.868 25.6317 -3972.86 ENERGY: 251622 4208.8580 5598.3841 4949.0240 51.0550 -133993.6376 1966.8836 420.4323 0.0000 0.0000 -116799.0005 0.0000 -116799.0005 -116799.0005 0.0000 -3806.3940 -3660.1836 533610.0000 -3806.3940 -3660.1836 BRACKET: 0.00152707 460.787 -200601 126055 779145 PRESSURE: 251623 -3378.29 88.381 35.1861 -4.5338 -3589.51 90.412 112.013 11.6142 -3956.02 GPRESSURE: 251623 -3317.54 85.739 48.7522 -6.08931 -3501.26 94.9944 129.023 18.4255 -3860.1 ENERGY: 251623 3575.1073 5501.6615 4951.0500 49.3207 -133818.7348 2047.3165 422.1036 0.0000 0.0000 -117272.1752 0.0000 -117272.1752 -117272.1752 0.0000 -3641.2717 -3559.6331 533610.0000 -3641.2717 -3559.6331 BRACKET: 0.000509023 31.3296 -200601 -24.2656 126055 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 49.4422 PRESSURE: 251624 -3381.86 86.3652 46.1767 -6.00045 -3585.26 89.239 122.899 10.9126 -3940.93 GPRESSURE: 251624 -3358.41 90.8983 54.0966 -2.16572 -3550.23 88.4243 131.093 13.5784 -3898.17 ENERGY: 251624 3511.4561 5483.5776 4948.8130 49.5732 -133877.2716 2009.9062 421.1929 0.0000 0.0000 -117452.7525 0.0000 -117452.7525 -117452.7525 0.0000 -3636.0181 -3602.2694 533610.0000 -3636.0181 -3602.2694 PRESSURE: 251625 -3401.47 84.5484 57.3834 -7.26818 -3595.82 88.08 134 10.2252 -3939.05 GPRESSURE: 251625 -3400.79 96.2529 59.6786 1.96628 -3599.06 81.8263 133.407 8.67197 -3934.32 ENERGY: 251625 3507.4770 5476.3940 4947.5655 50.0621 -133935.8258 1977.6514 420.3190 0.0000 0.0000 -117556.3568 0.0000 -117556.3568 -117556.3568 0.0000 -3645.4476 -3644.7239 533610.0000 -3645.4476 -3644.7239 PRESSURE: 251626 -3488.88 81.5419 80.4701 -9.17664 -3661.48 85.7587 156.877 8.84679 -3974.96 GPRESSURE: 251626 -3490.23 107.541 71.5392 10.8546 -3696.38 68.4659 138.75 -1.39508 -4000.95 ENERGY: 251626 3678.2483 5494.8481 4948.0611 51.7436 -134053.0282 1928.5183 418.6816 0.0000 0.0000 -117532.9271 0.0000 -117532.9271 -117532.9271 0.0000 -3708.4366 -3729.1886 533610.0000 -3708.4366 -3729.1886 BRACKET: 0.00132938 103.604 -320649 -147058 199850 PRESSURE: 251627 -3430.66 83.1678 67.0593 -8.18346 -3616.41 87.0848 143.587 9.62954 -3947.81 GPRESSURE: 251627 -3437.93 100.942 64.596 5.6296 -3640.38 76.1818 135.558 4.43687 -3963.48 ENERGY: 251627 3550.7713 5478.8611 4947.2897 50.6606 -133985.4885 1954.3297 419.6071 0.0000 0.0000 -117583.9691 0.0000 -117583.9691 -117583.9691 0.0000 -3664.9628 -3680.5966 533610.0000 -3664.9628 -3680.5966 BRACKET: 0.00088625 51.042 -147058 -11.636 199850 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 42.3307 PRESSURE: 251628 -3452.08 75.3449 60.33 -15.414 -3654.1 98.5892 136.749 21.6007 -3988.93 GPRESSURE: 251628 -3451.01 94.7991 63.2357 -1.23745 -3659.96 90.632 134.156 17.1588 -3982.66 ENERGY: 251628 3507.9578 5473.7608 4946.6207 50.2714 -134060.0515 1926.3969 418.8427 0.0000 0.0000 -117736.2013 0.0000 -117736.2013 -117736.2013 0.0000 -3698.3717 -3697.8755 533610.0000 -3698.3717 -3697.8755 PRESSURE: 251629 -3486.24 68.0998 53.8471 -22.0667 -3704.57 110.185 130.157 33.6635 -4041.54 GPRESSURE: 251629 -3464.89 89.2204 62.0145 -7.50329 -3680.22 105.234 132.896 30.0215 -4001.06 ENERGY: 251629 3509.2175 5479.7657 4946.1898 49.9729 -134134.7169 1902.3070 418.1147 0.0000 0.0000 -117829.1493 0.0000 -117829.1493 -117829.1493 0.0000 -3744.1169 -3715.3917 533610.0000 -3744.1169 -3715.3917 PRESSURE: 251630 -3592.88 55.3409 41.6263 -33.6409 -3843.9 133.671 117.718 58.0827 -4181.27 GPRESSURE: 251630 -3495.13 79.7349 59.9575 -18.2468 -3722.85 134.893 130.764 56.1793 -4035.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251630 3644.2654 5525.0331 4946.0049 49.6467 -134284.3432 1865.5529 416.7682 0.0000 0.0000 -117837.0720 0.0000 -117837.0720 -117837.0720 0.0000 -3872.6831 -3751.1990 533610.0000 -3872.6831 -3751.1990 PRESSURE: 251631 -3959.65 37.2563 20.0764 -49.3562 -4276.61 182.133 95.7321 108.412 -4599.21 GPRESSURE: 251631 -3565.68 67.853 56.9756 -32.1739 -3816.9 196.231 127.657 110.476 -4095.92 ENERGY: 251631 4447.6254 5748.4523 4948.2044 50.0803 -134584.7013 1837.2755 414.5127 0.0000 0.0000 -117138.5506 0.0000 -117138.5506 -117138.5506 0.0000 -4278.4899 -3826.1652 533610.0000 -4278.4899 -3826.1652 BRACKET: 0.00257806 698.521 -147341 128964 684824 PRESSURE: 251632 -3536.75 60.9948 47.2046 -28.5399 -3772.49 122.662 123.398 46.6382 -4110.33 GPRESSURE: 251632 -3480.6 83.8723 60.8561 -13.5409 -3702.59 120.978 131.697 43.9015 -4019.86 ENERGY: 251632 3559.2259 5498.3945 4945.9820 49.7540 -134214.4654 1880.8157 417.3784 0.0000 0.0000 -117862.9149 0.0000 -117862.9149 -117862.9149 0.0000 -3806.5247 -3734.3495 533610.0000 -3806.5247 -3734.3495 BRACKET: 0.000859354 33.7656 -147341 -47.5167 128964 PRESSURE: 251633 -3541.87 60.4041 46.6353 -29.0753 -3779.13 123.759 122.819 47.7787 -4116.97 GPRESSURE: 251633 -3482.02 83.4343 60.7598 -14.0372 -3704.58 122.364 131.598 45.1236 -4021.47 ENERGY: 251633 3565.9944 5500.6242 4945.9759 49.7397 -134221.4491 1879.1411 417.3160 0.0000 0.0000 -117862.6579 0.0000 -117862.6579 -117862.6579 0.0000 -3812.6551 -3736.0234 533610.0000 -3812.6551 -3736.0234 BRACKET: 0.000498445 33.7656 -147341 -47.5167 12846.5 PRESSURE: 251634 -3537.26 60.9345 47.1477 -28.5946 -3773.15 122.772 123.34 46.7522 -4110.99 GPRESSURE: 251634 -3480.74 83.8272 60.8465 -13.5918 -3702.79 121.116 131.687 44.0237 -4020.02 ENERGY: 251634 3559.8854 5498.6131 4945.9813 49.7525 -134215.1637 1880.6468 417.3722 0.0000 0.0000 -117862.9124 0.0000 -117862.9124 -117862.9124 0.0000 -3807.1328 -3734.5167 533610.0000 -3807.1328 -3734.5167 BRACKET: 0.000462354 33.7656 -147341 -47.5167 1241.82 PRESSURE: 251635 -3536.8 60.9886 47.1991 -28.5455 -3772.56 122.673 123.393 46.6496 -4110.4 GPRESSURE: 251635 -3480.61 83.8677 60.8553 -13.5461 -3702.61 120.992 131.696 43.9137 -4019.88 ENERGY: 251635 3559.2917 5498.4163 4945.9820 49.7538 -134214.5355 1880.7988 417.3778 0.0000 0.0000 -117862.9151 0.0000 -117862.9151 -117862.9151 0.0000 -3806.5857 -3734.3665 533610.0000 -3806.5857 -3734.3665 BRACKET: 4.0101e-06 0.00278213 -47.5167 81.4212 1241.82 PRESSURE: 251636 -3536.8 60.9892 47.1997 -28.545 -3772.55 122.672 123.393 46.6484 -4110.39 GPRESSURE: 251636 -3480.61 83.8681 60.8554 -13.5456 -3702.6 120.99 131.696 43.9125 -4019.88 ENERGY: 251636 3559.2851 5498.4141 4945.9820 49.7539 -134214.5286 1880.8005 417.3779 0.0000 0.0000 -117862.9152 0.0000 -117862.9152 -117862.9152 0.0000 -3806.5796 -3734.3648 533610.0000 -3806.5796 -3734.3648 BRACKET: 4.0101e-07 0.000357125 -47.5167 68.5294 81.4212 PRESSURE: 251637 -3536.79 60.9897 47.2002 -28.5445 -3772.54 122.671 123.394 46.6475 -4110.39 GPRESSURE: 251637 -3480.61 83.8685 60.8555 -13.5452 -3702.6 120.989 131.697 43.9114 -4019.88 ENERGY: 251637 3559.2792 5498.4121 4945.9820 49.7539 -134214.5224 1880.8020 417.3779 0.0000 0.0000 -117862.9152 0.0000 -117862.9152 -117862.9152 0.0000 -3806.5742 -3734.3634 533610.0000 -3806.5742 -3734.3634 BRACKET: 3.60909e-07 0.000371905 -47.5167 56.9253 68.5294 PRESSURE: 251638 -3536.79 60.9902 47.2007 -28.544 -3772.54 122.67 123.394 46.6465 -4110.38 GPRESSURE: 251638 -3480.61 83.8689 60.8556 -13.5448 -3702.6 120.988 131.697 43.9105 -4019.88 ENERGY: 251638 3559.2738 5498.4104 4945.9820 49.7539 -134214.5167 1880.8034 417.3780 0.0000 0.0000 -117862.9153 0.0000 -117862.9153 -117862.9153 0.0000 -3806.5693 -3734.3620 533610.0000 -3806.5693 -3734.3620 BRACKET: 3.24818e-07 0.000394774 -47.5167 46.4818 56.9253 PRESSURE: 251639 -3536.79 60.9906 47.2011 -28.5436 -3772.53 122.669 123.394 46.6457 -4110.38 GPRESSURE: 251639 -3480.61 83.8692 60.8557 -13.5444 -3702.6 120.987 131.697 43.9096 -4019.87 ENERGY: 251639 3559.2690 5498.4088 4945.9820 49.7539 -134214.5117 1880.8046 417.3780 0.0000 0.0000 -117862.9153 0.0000 -117862.9153 -117862.9153 0.0000 -3806.5649 -3734.3608 533610.0000 -3806.5649 -3734.3608 BRACKET: 2.92336e-07 0.000425453 -47.5167 37.0817 46.4818 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 47.7189 PRESSURE: 251640 -3673.02 81.0881 50.0555 -7.08855 -3919.7 111.997 125.98 36.9383 -4191.88 GPRESSURE: 251640 -3586.39 88.7385 65.4042 -3.34183 -3819.18 115.275 133.696 38.6332 -4099.21 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251640 3538.7052 5489.2417 4941.9883 48.3954 -134355.3549 1841.8802 415.7040 0.0000 0.0000 -118079.4400 0.0000 -118079.4400 -118079.4400 0.0000 -3928.1987 -3834.9249 533610.0000 -3928.1987 -3834.9249 PRESSURE: 251641 -3867.14 102.032 55.6646 15.2132 -4124.62 104.776 131.321 30.6828 -4322.38 GPRESSURE: 251641 -3701.27 95.1382 71.3088 8.38926 -3943.93 111.575 137.089 35.2606 -4177.72 ENERGY: 251641 3711.3945 5542.5597 4939.0486 47.4508 -134497.4660 1817.2003 414.2076 0.0000 0.0000 -118025.6044 0.0000 -118025.6044 -118025.6044 0.0000 -4104.7135 -3940.9719 533610.0000 -4104.7135 -3940.9719 BRACKET: 0.00147348 216.525 -477189 -110570 256844 PRESSURE: 251642 -3725.36 87.3084 51.4449 -0.459525 -3975.31 109.458 127.289 34.6898 -4226.01 GPRESSURE: 251642 -3620 90.5108 67.0302 0.035952 -3855.89 113.952 134.562 37.4209 -4122.93 ENERGY: 251642 3570.3716 5498.6799 4940.9919 48.0676 -134398.0018 1832.9523 415.2348 0.0000 0.0000 -118091.7037 0.0000 -118091.7037 -118091.7037 0.0000 -3975.5619 -3866.2726 533610.0000 -3975.5619 -3866.2726 BRACKET: 0.000736742 66.0992 -110570 -80.6381 256844 PRESSURE: 251643 -3738.27 88.7662 51.8003 1.09318 -3988.98 108.909 127.626 34.2083 -4234.57 GPRESSURE: 251643 -3627.93 90.9444 67.4226 0.842488 -3864.52 113.666 134.778 37.1595 -4128.43 ENERGY: 251643 3580.2282 5501.6834 4940.7742 47.9968 -134407.9223 1831.0640 415.1282 0.0000 0.0000 -118091.0474 0.0000 -118091.0474 -118091.0474 0.0000 -3987.2724 -3873.6243 533610.0000 -3987.2724 -3873.6243 BRACKET: 0.000273289 12.2636 -110570 -80.6381 25584.6 PRESSURE: 251644 -3726.64 87.4535 51.4795 -0.304864 -3976.67 109.402 127.322 34.6402 -4226.85 GPRESSURE: 251644 -3620.79 90.5534 67.0688 0.115859 -3856.75 113.922 134.583 37.3937 -4123.48 ENERGY: 251644 3571.3148 5498.9665 4940.9699 48.0604 -134398.9947 1832.7603 415.2241 0.0000 0.0000 -118091.6986 0.0000 -118091.6986 -118091.6986 0.0000 -3976.7219 -3867.0075 533610.0000 -3976.7219 -3867.0075 BRACKET: 0.000226944 12.2636 -110570 -80.6381 2485.66 PRESSURE: 251645 -3725.49 87.3229 51.4485 -0.444073 -3975.45 109.452 127.292 34.6851 -4226.09 GPRESSURE: 251645 -3620.08 90.5151 67.0342 0.0439336 -3855.97 113.949 134.564 37.4184 -4122.98 ENERGY: 251645 3570.4655 5498.7084 4940.9897 48.0668 -134398.1011 1832.9331 415.2338 0.0000 0.0000 -118091.7038 0.0000 -118091.7038 -118091.7038 0.0000 -3975.6779 -3866.3461 533610.0000 -3975.6779 -3866.3461 BRACKET: 5.14948e-06 0.00516274 -80.6381 175.991 2485.66 PRESSURE: 251646 -3725.46 87.3189 51.4475 -0.448326 -3975.41 109.454 127.292 34.6864 -4226.07 GPRESSURE: 251646 -3620.06 90.5139 67.0331 0.0417271 -3855.95 113.95 134.563 37.4191 -4122.97 ENERGY: 251646 3570.4399 5498.7006 4940.9903 48.0670 -134398.0741 1832.9383 415.2340 0.0000 0.0000 -118091.7039 0.0000 -118091.7039 -118091.7039 0.0000 -3975.6463 -3866.3261 533610.0000 -3975.6463 -3866.3261 BRACKET: 5.14948e-07 0.000187953 -80.6381 105.931 175.991 PRESSURE: 251647 -3725.45 87.3179 51.4472 -0.449403 -3975.4 109.454 127.291 34.6868 -4226.06 GPRESSURE: 251647 -3620.05 90.5136 67.0328 0.0411775 -3855.94 113.95 134.563 37.4193 -4122.97 ENERGY: 251647 3570.4331 5498.6986 4940.9905 48.0671 -134398.0669 1832.9397 415.2341 0.0000 0.0000 -118091.7039 0.0000 -118091.7039 -118091.7039 0.0000 -3975.6379 -3866.3208 533610.0000 -3975.6379 -3866.3208 BRACKET: 3.74364e-07 0.000226082 -80.6381 87.2739 105.931 PRESSURE: 251648 -3725.44 87.3169 51.4469 -0.450419 -3975.39 109.455 127.291 34.6871 -4226.06 GPRESSURE: 251648 -3620.05 90.5134 67.0325 0.0406737 -3855.94 113.95 134.563 37.4195 -4122.96 ENERGY: 251648 3570.4269 5498.6967 4940.9906 48.0671 -134398.0604 1832.9410 415.2342 0.0000 0.0000 -118091.7039 0.0000 -118091.7039 -118091.7039 0.0000 -3975.6303 -3866.3160 533610.0000 -3975.6303 -3866.3160 BRACKET: 7.11292e-08 3.8129e-05 70.4834 87.2739 105.931 PRESSURE: 251649 -3725.45 87.3178 51.4472 -0.449502 -3975.4 109.454 127.291 34.6868 -4226.06 GPRESSURE: 251649 -3620.05 90.5136 67.0327 0.0411536 -3855.94 113.95 134.563 37.4194 -4122.97 ENERGY: 251649 3570.4324 5498.6984 4940.9905 48.0671 -134398.0664 1832.9398 415.2341 0.0000 0.0000 -118091.7040 0.0000 -118091.7040 -118091.7040 0.0000 -3975.6372 -3866.3203 533610.0000 -3975.6372 -3866.3203 BRACKET: 3.36928e-08 0.000110829 70.4834 85.5932 87.2739 PRESSURE: 251650 -3725.45 87.3177 51.4471 -0.449593 -3975.4 109.454 127.291 34.6868 -4226.06 GPRESSURE: 251650 -3620.05 90.5136 67.0327 0.0410832 -3855.94 113.95 134.563 37.4194 -4122.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251650 3570.4319 5498.6982 4940.9905 48.0671 -134398.0657 1832.9400 415.2341 0.0000 0.0000 -118091.7039 0.0000 -118091.7039 -118091.7039 0.0000 -3975.6365 -3866.3199 533610.0000 -3975.6365 -3866.3199 BRACKET: 6.40162e-09 0.000118252 84.0831 85.5932 87.2739 PRESSURE: 251651 -3725.45 87.3178 51.4472 -0.449513 -3975.4 109.454 127.291 34.6868 -4226.06 GPRESSURE: 251651 -3620.05 90.5136 67.0327 0.0411396 -3855.94 113.95 134.563 37.4193 -4122.97 ENERGY: 251651 3570.4324 5498.6984 4940.9905 48.0671 -134398.0662 1832.9399 415.2341 0.0000 0.0000 -118091.7039 0.0000 -118091.7039 -118091.7039 0.0000 -3975.6371 -3866.3203 533610.0000 -3975.6371 -3866.3203 BRACKET: 3.67251e-09 8.69357e-05 85.4405 85.5932 87.2739 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 36.4529 PRESSURE: 251652 -3672.91 83.9968 57.2213 -3.0809 -3913.51 108.189 132.921 33.8521 -4195.74 GPRESSURE: 251652 -3607.54 87.2371 67.8596 -3.94934 -3840.97 111.506 133.623 36.4191 -4140.71 ENERGY: 251652 3527.9451 5483.2842 4938.4606 47.5836 -134431.0923 1810.2238 414.4807 0.0000 0.0000 -118209.1143 0.0000 -118209.1143 -118209.1143 0.0000 -3927.3837 -3863.0736 533610.0000 -3927.3837 -3863.0736 PRESSURE: 251653 -3631.73 81.0569 63.1247 -5.33119 -3863.33 106.667 138.679 32.7608 -4174.63 GPRESSURE: 251653 -3596.74 84.3707 68.9061 -7.50495 -3827.62 108.893 132.916 35.2507 -4157.76 ENERGY: 251653 3527.8202 5475.4974 4936.5332 47.2196 -134464.3502 1790.3468 413.7613 0.0000 0.0000 -118273.1716 0.0000 -118273.1716 -118273.1716 0.0000 -3889.8954 -3860.7065 533610.0000 -3889.8954 -3860.7065 PRESSURE: 251654 -3583.51 76.3468 75.3642 -8.6621 -3798.1 102.877 150.629 29.833 -4160.12 GPRESSURE: 251654 -3580.34 79.8851 71.6788 -13.2926 -3805.76 103.186 132.224 32.4302 -4189.84 ENERGY: 251654 3654.6015 5482.7130 4934.4973 46.8411 -134531.5549 1759.0426 412.4247 0.0000 0.0000 -118241.4348 0.0000 -118241.4348 -118241.4348 0.0000 -3847.2444 -3858.6494 533610.0000 -3847.2444 -3858.6494 BRACKET: 0.00118606 64.0573 -229504 -94639.1 174750 PRESSURE: 251655 -3609.62 79.2286 67.3593 -6.67532 -3835.09 105.451 142.812 31.8475 -4165.32 GPRESSURE: 251655 -3590.21 82.61 69.7805 -9.73427 -3819.2 106.964 132.567 34.3352 -4169.33 ENERGY: 251655 3553.0404 5474.5749 4935.5422 47.0342 -134487.8430 1778.0763 413.2765 0.0000 0.0000 -118286.2986 0.0000 -118286.2986 -118286.2986 0.0000 -3870.0110 -3859.5777 533610.0000 -3870.0110 -3859.5777 BRACKET: 0.000790705 44.8638 -94639.1 -14.7853 174750 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 31.9936 PRESSURE: 251656 -3614.28 83.3962 69.7082 -1.82899 -3824.51 105.993 145.005 32.7973 -4146.51 GPRESSURE: 251656 -3619.8 91.2629 70.692 -2.98243 -3839.33 105.576 132.227 33.776 -4163.77 ENERGY: 251656 3516.1800 5460.8401 4934.6532 47.3544 -134522.4620 1762.4298 412.7048 0.0000 0.0000 -118388.2998 0.0000 -118388.2998 -118388.2998 0.0000 -3861.7658 -3874.2996 533610.0000 -3861.7658 -3874.2996 PRESSURE: 251657 -3628.04 87.9419 72.3597 3.39543 -3822.64 106.737 147.5 33.9481 -4135.66 GPRESSURE: 251657 -3650.78 100.241 71.8163 4.09434 -3860.64 104.229 132.113 33.2548 -4158.42 ENERGY: 251657 3508.4092 5454.3312 4934.1003 47.7530 -134557.4067 1748.8108 412.1632 0.0000 0.0000 -118451.8391 0.0000 -118451.8391 -118451.8391 0.0000 -3862.1143 -3889.9463 533610.0000 -3862.1143 -3889.9463 PRESSURE: 251658 -3682.87 98.2092 78.5541 15.0201 -3844.99 108.799 153.381 36.8234 -4137.9 GPRESSURE: 251658 -3716.86 119.195 74.6735 19.2491 -3906.81 101.616 132.531 32.2865 -4148.36 ENERGY: 251658 3580.0252 5463.0601 4933.9753 48.7879 -134628.2947 1727.6927 411.1704 0.0000 0.0000 -118463.5832 0.0000 -118463.5832 -118463.5832 0.0000 -3888.5887 -3924.0100 533610.0000 -3888.5887 -3924.0100 PRESSURE: 251659 -3901.57 123.645 94.3871 43.1711 -3993.72 115.356 168.588 45.0085 -4237.93 GPRESSURE: 251659 -3865.29 161.181 82.611 53.64 -4012.89 96.8492 135.711 30.7832 -4130.66 ENERGY: 251659 4071.6023 5567.9911 4937.5012 51.8281 -134774.0444 1710.3284 409.5463 0.0000 0.0000 -118025.2470 0.0000 -118025.2470 -118025.2470 0.0000 -4044.4057 -4002.9435 533610.0000 -4044.4057 -4002.9435 BRACKET: 0.00227387 438.336 -116976 85938.3 492653 PRESSURE: 251660 -3655.21 93.6719 75.7886 9.90783 -3831.29 107.833 150.748 35.513 -4133.06 GPRESSURE: 251660 -3688.2 111.009 73.3687 12.6712 -3886.69 102.711 132.254 32.6858 -4152.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251660 3535.5070 5455.8164 4933.8708 48.3106 -134598.1089 1735.6387 411.5762 0.0000 0.0000 -118477.3891 0.0000 -118477.3891 -118477.3891 0.0000 -3873.1855 -3909.1371 533610.0000 -3873.1855 -3909.1371 BRACKET: 0.000757956 25.55 -116976 -31.361 85938.3 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 38.8688 PRESSURE: 251661 -3676.68 76.7327 83.655 -5.4372 -3856.9 105.743 158.23 34.3022 -4192.64 GPRESSURE: 251661 -3671.91 90.7089 85.4149 -4.42942 -3868.51 102.362 143.837 32.4893 -4179.88 ENERGY: 251661 3523.8292 5439.3585 4931.8093 48.8470 -134715.0178 1708.1699 410.4342 0.0000 0.0000 -118652.5697 0.0000 -118652.5697 -118652.5697 0.0000 -3908.7413 -3906.7667 533610.0000 -3908.7413 -3906.7667 PRESSURE: 251662 -3738.66 61.703 92.5844 -18.8726 -3922.65 104.909 166.775 34.3477 -4286.79 GPRESSURE: 251662 -3659.75 71.6948 97.8563 -20.1912 -3853.84 102.668 155.883 32.9402 -4205.53 ENERGY: 251662 3627.0115 5449.2819 4930.2143 49.6213 -134833.6915 1689.7473 409.4035 0.0000 0.0000 -118678.4117 0.0000 -118678.4117 -118678.4117 0.0000 -3982.6986 -3906.3720 533610.0000 -3982.6986 -3906.3720 PRESSURE: 251663 -3984.14 37.3403 113.979 -40.047 -4174.76 107.169 187.401 38.3657 -4578.88 GPRESSURE: 251663 -3647.83 37.4552 124.161 -47.7818 -3835.08 105.224 181.644 35.7113 -4251.39 ENERGY: 251663 4180.8108 5548.9352 4928.4695 51.8814 -135076.2895 1680.1262 407.6759 0.0000 0.0000 -118278.3905 0.0000 -118278.3905 -118278.3905 0.0000 -4245.9257 -3911.4336 533610.0000 -4245.9257 -3911.4336 BRACKET: 0.00192687 400.021 -156695 76364.6 547745 PRESSURE: 251664 -3713.89 66.4162 89.5368 -14.6815 -3896.69 105.051 163.853 34.2011 -4252.15 GPRESSURE: 251664 -3663.27 77.7823 93.7341 -15.1747 -3858.25 102.505 151.882 32.7312 -4197.32 ENERGY: 251664 3580.5369 5443.1213 4930.6849 49.3416 -134794.6302 1694.7838 409.7288 0.0000 0.0000 -118686.4329 0.0000 -118686.4329 -118686.4329 0.0000 -3954.2441 -3906.2791 533610.0000 -3954.2441 -3906.2791 BRACKET: 0.000642289 33.8631 -156695 -103.71 76364.6 PRESSURE: 251665 -3716.17 65.9343 89.8342 -15.1112 -3899.09 105.032 164.138 34.2114 -4255.45 GPRESSURE: 251665 -3662.89 77.1659 94.1422 -15.6844 -3857.79 102.52 152.278 32.7509 -4198.15 ENERGY: 251665 3584.6277 5443.6096 4930.6356 49.3684 -134798.5267 1694.2365 409.6957 0.0000 0.0000 -118686.3531 0.0000 -118686.3531 -118686.3531 0.0000 -3956.9030 -3906.2778 533610.0000 -3956.9030 -3906.2778 BRACKET: 0.000452993 33.8631 -156695 -103.71 7536.04 PRESSURE: 251666 -3714.12 66.3682 89.5665 -14.7243 -3896.93 105.048 163.882 34.2013 -4252.48 GPRESSURE: 251666 -3663.23 77.7208 93.775 -15.2254 -3858.2 102.506 151.922 32.7325 -4197.4 ENERGY: 251666 3580.9404 5443.1688 4930.6800 49.3443 -134795.0198 1694.7287 409.7255 0.0000 0.0000 -118686.4321 0.0000 -118686.4321 -118686.4321 0.0000 -3954.5081 -3906.2789 533610.0000 -3954.5081 -3906.2789 BRACKET: 0.000434064 33.8631 -156695 -103.71 660.2 PRESSURE: 251667 -3713.92 66.4108 89.5401 -14.6863 -3896.72 105.05 163.857 34.2009 -4252.19 GPRESSURE: 251667 -3663.26 77.7753 93.7387 -15.1804 -3858.24 102.505 151.886 32.7312 -4197.33 ENERGY: 251667 3580.5832 5443.1267 4930.6844 49.3419 -134794.6749 1694.7775 409.7284 0.0000 0.0000 -118686.4328 0.0000 -118686.4328 -118686.4328 0.0000 -3954.2742 -3906.2788 533610.0000 -3954.2742 -3906.2788 BRACKET: 0.000432202 33.8631 -156695 -103.71 -15.9265 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 34.7695 PRESSURE: 251668 -3812.34 73.4926 78.331 -5.9861 -3993.11 101.633 152.253 31.6053 -4312.95 GPRESSURE: 251668 -3736.48 81.4938 87.5853 -7.41756 -3933.01 97.8878 144.939 28.4996 -4246.62 ENERGY: 251668 3568.1974 5424.9581 4926.6261 48.7853 -134903.3404 1674.5842 408.5996 0.0000 0.0000 -118851.5897 0.0000 -118851.5897 -118851.5897 0.0000 -4039.4642 -3972.0384 533610.0000 -4039.4642 -3972.0384 PRESSURE: 251669 -3947.88 81.2069 67.6307 3.34662 -4125.14 98.145 141.159 28.9389 -4406.37 GPRESSURE: 251669 -3813.27 85.8414 81.9387 1.0521 -4010.38 93.3695 138.499 24.3371 -4294.92 ENERGY: 251669 3654.5962 5427.8967 4923.6104 48.4955 -135014.3601 1662.4562 407.5743 0.0000 0.0000 -118889.7308 0.0000 -118889.7308 -118889.7308 0.0000 -4159.7997 -4039.5250 533610.0000 -4159.7997 -4039.5250 PRESSURE: 251670 -4330.15 98.5993 47.8912 23.9759 -4496.09 90.9683 120.631 23.4054 -4691.24 GPRESSURE: 251670 -3977.24 96.4746 72.1966 20.1773 -4172.74 84.6476 127.168 16.2272 -4388.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251670 4126.2558 5496.8676 4920.9212 48.6950 -135243.4954 1662.8501 405.8343 0.0000 0.0000 -118582.0714 0.0000 -118582.0714 -118582.0714 0.0000 -4505.8267 -4179.4417 533610.0000 -4505.8267 -4179.4417 BRACKET: 0.0019716 307.659 -154857 38836.3 430269 PRESSURE: 251671 -3917.75 79.6091 69.7318 1.42445 -4095.82 98.8577 143.339 29.4869 -4385.03 GPRESSURE: 251671 -3797.6 84.9189 83.0282 -0.703136 -3994.67 94.2754 139.748 25.1741 -4285.32 ENERGY: 251671 3629.3367 5425.6190 4924.1286 48.5325 -134991.9178 1664.2365 407.7715 0.0000 0.0000 -118892.2930 0.0000 -118892.2930 -118892.2930 0.0000 -4132.8635 -4025.8618 533610.0000 -4132.8635 -4025.8618 BRACKET: 0.000657198 40.7033 -154857 -75.7814 38836.3 PRESSURE: 251672 -3920.69 79.7679 69.5197 1.61567 -4098.69 98.7864 143.119 29.4321 -4387.1 GPRESSURE: 251672 -3799.16 85.0102 82.9172 -0.52867 -3996.24 94.1843 139.621 25.0901 -4286.28 ENERGY: 251672 3631.6832 5425.8087 4924.0748 48.5283 -134994.1587 1664.0437 407.7516 0.0000 0.0000 -118892.2684 0.0000 -118892.2684 -118892.2684 0.0000 -4135.4944 -4027.2258 533610.0000 -4135.4944 -4027.2258 BRACKET: 0.000538636 40.7033 -154857 -75.7814 3813.3 PRESSURE: 251673 -3918.04 79.6253 69.7106 1.44384 -4096.1 98.8509 143.317 29.4818 -4385.23 GPRESSURE: 251673 -3797.76 84.9283 83.0171 -0.685388 -3994.82 94.2666 139.735 25.166 -4285.42 ENERGY: 251673 3629.5696 5425.6376 4924.1232 48.5320 -134992.1421 1664.2170 407.7695 0.0000 0.0000 -118892.2931 0.0000 -118892.2931 -118892.2931 0.0000 -4133.1261 -4025.9983 533610.0000 -4133.1261 -4025.9983 BRACKET: 1.31736e-05 0.024723 -75.7814 313.108 3813.3 PRESSURE: 251674 -3917.92 79.6184 69.7195 1.43563 -4095.99 98.8538 143.326 29.484 -4385.15 GPRESSURE: 251674 -3797.69 84.9243 83.0218 -0.692959 -3994.76 94.2704 139.74 25.1694 -4285.38 ENERGY: 251674 3629.4737 5425.6299 4924.1254 48.5322 -134992.0494 1664.2250 407.7703 0.0000 0.0000 -118892.2928 0.0000 -118892.2928 -118892.2928 0.0000 -4133.0176 -4025.9417 533610.0000 -4133.0176 -4025.9417 BRACKET: 1.23987e-05 0.024723 152.988 313.108 3813.3 PRESSURE: 251675 -3918.02 79.6239 69.7123 1.44222 -4096.08 98.8514 143.319 29.4822 -4385.22 GPRESSURE: 251675 -3797.74 84.9275 83.0179 -0.686875 -3994.81 94.2673 139.736 25.1666 -4285.41 ENERGY: 251675 3629.5524 5425.6362 4924.1236 48.5321 -134992.1252 1664.2185 407.7696 0.0000 0.0000 -118892.2927 0.0000 -118892.2927 -118892.2927 0.0000 -4133.1064 -4025.9879 533610.0000 -4133.1064 -4025.9879 BRACKET: 1.19535e-05 0.024723 284.399 313.108 3813.3 PRESSURE: 251676 -3918.04 79.625 69.711 1.44357 -4096.1 98.8507 143.317 29.4816 -4385.23 GPRESSURE: 251676 -3797.75 84.9281 83.0173 -0.685668 -3994.82 94.2665 139.735 25.1658 -4285.42 ENERGY: 251676 3629.5679 5425.6375 4924.1233 48.5320 -134992.1402 1664.2172 407.7695 0.0000 0.0000 -118892.2929 0.0000 -118892.2929 -118892.2929 0.0000 -4133.1240 -4025.9971 533610.0000 -4133.1240 -4025.9971 BRACKET: 1.1866e-05 0.024723 310.231 313.108 3813.3 PRESSURE: 251677 -3918.04 79.6253 69.7107 1.44383 -4096.1 98.8509 143.317 29.4818 -4385.23 GPRESSURE: 251677 -3797.76 84.9283 83.0171 -0.685405 -3994.82 94.2666 139.735 25.166 -4285.42 ENERGY: 251677 3629.5694 5425.6376 4924.1232 48.5320 -134992.1419 1664.2171 407.7695 0.0000 0.0000 -118892.2931 0.0000 -118892.2931 -118892.2931 0.0000 -4133.1259 -4025.9982 533610.0000 -4133.1259 -4025.9982 BRACKET: 1.18572e-05 0.024723 312.821 313.108 3813.3 PRESSURE: 251678 -3918.04 79.6253 69.7106 1.44384 -4096.1 98.8509 143.317 29.4818 -4385.23 GPRESSURE: 251678 -3797.76 84.9283 83.0171 -0.685395 -3994.82 94.2666 139.735 25.166 -4285.42 ENERGY: 251678 3629.5696 5425.6376 4924.1232 48.5320 -134992.1421 1664.2170 407.7695 0.0000 0.0000 -118892.2931 0.0000 -118892.2931 -118892.2931 0.0000 -4133.1261 -4025.9983 533610.0000 -4133.1261 -4025.9983 BRACKET: 1.18564e-05 0.024723 313.079 313.108 3813.3 PRESSURE: 251679 -3918.04 79.6253 69.7106 1.44385 -4096.1 98.8509 143.317 29.4818 -4385.23 GPRESSURE: 251679 -3797.76 84.9283 83.0171 -0.685382 -3994.82 94.2666 139.735 25.166 -4285.42 ENERGY: 251679 3629.5696 5425.6376 4924.1232 48.5320 -134992.1422 1664.2170 407.7695 0.0000 0.0000 -118892.2932 0.0000 -118892.2932 -118892.2932 0.0000 -4133.1261 -4025.9983 533610.0000 -4133.1261 -4025.9983 BRACKET: 9.72512e-11 0.0001189 313.079 313.104 313.108 PRESSURE: 251680 -3918.04 79.6253 69.7106 1.44385 -4096.1 98.8509 143.317 29.4818 -4385.23 GPRESSURE: 251680 -3797.76 84.9283 83.0171 -0.685386 -3994.82 94.2666 139.735 25.166 -4285.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251680 3629.5696 5425.6376 4924.1232 48.5320 -134992.1422 1664.2170 407.7695 0.0000 0.0000 -118892.2932 0.0000 -118892.2932 -118892.2932 0.0000 -4133.1261 -4025.9983 533610.0000 -4133.1261 -4025.9983 BRACKET: 1.84777e-11 8.13698e-05 313.102 313.104 313.108 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 33.066 PRESSURE: 251681 -3842.58 69.0683 61.1964 -7.46434 -4048.88 93.9884 134.39 25.3947 -4385.94 GPRESSURE: 251681 -3762.75 78.6691 72.6502 -2.60496 -3990.3 99.2416 127.342 28.6089 -4304.61 ENERGY: 251681 3576.8683 5403.3717 4922.5923 47.7929 -135040.5491 1648.5071 406.9762 0.0000 0.0000 -119034.4406 0.0000 -119034.4406 -119034.4406 0.0000 -4092.4664 -4019.2201 533610.0000 -4092.4664 -4019.2201 PRESSURE: 251682 -3802.72 60.1421 54.0344 -14.7418 -4037.94 89.8702 126.815 22.0521 -4417.36 GPRESSURE: 251682 -3733.07 73.7449 63.4157 -3.06704 -3991.21 104.113 116.091 31.981 -4323.87 ENERGY: 251682 3631.6065 5401.8493 4922.4275 47.2606 -135091.2759 1639.8990 406.2905 0.0000 0.0000 -119041.9424 0.0000 -119041.9424 -119041.9424 0.0000 -4086.0066 -4016.0480 533610.0000 -4086.0066 -4016.0480 PRESSURE: 251683 -3829.69 47.3232 43.695 -24.2631 -4124.9 83.9146 115.649 17.6473 -4572.33 GPRESSURE: 251683 -3689.61 67.9944 48.211 0.48154 -4009.19 113.594 96.8736 38.5941 -4362.54 ENERGY: 251683 4063.4149 5460.7469 4926.0791 46.8241 -135199.7550 1644.2777 405.2414 0.0000 0.0000 -118653.1709 0.0000 -118653.1709 -118653.1709 0.0000 -4175.6399 -4020.4460 533610.0000 -4175.6399 -4020.4460 BRACKET: 0.00190125 388.772 -118086 94237.1 519398 PRESSURE: 251684 -3816.02 63.9049 57.0518 -11.7114 -4038.32 91.6106 130.015 23.448 -4399.6 GPRESSURE: 251684 -3745.58 75.767 67.3816 -3.04194 -3990.14 101.965 120.952 30.4938 -4315.3 ENERGY: 251684 3594.0338 5399.9707 4922.3344 47.4714 -135068.4475 1642.8425 406.5818 0.0000 0.0000 -119055.2128 0.0000 -119055.2128 -119055.2128 0.0000 -4084.6475 -4017.0052 533610.0000 -4084.6475 -4017.0052 BRACKET: 0.00063375 20.7722 -118086 -66.6158 94237.1 PRESSURE: 251685 -3814.38 63.515 56.7368 -12.028 -4037.96 91.4314 129.682 23.3032 -4401.1 GPRESSURE: 251685 -3744.29 75.5537 66.9739 -3.05661 -3990.19 102.182 120.455 30.6448 -4316.15 ENERGY: 251685 3596.8375 5399.9750 4922.3318 47.4485 -135070.7093 1642.4847 406.5517 0.0000 0.0000 -119055.0801 0.0000 -119055.0801 -119055.0801 0.0000 -4084.4795 -4016.8773 533610.0000 -4084.4795 -4016.8773 BRACKET: 0.000380388 20.7722 -118086 -66.6158 9364.02 PRESSURE: 251686 -3815.85 63.8667 57.0212 -11.7423 -4038.28 91.5926 129.983 23.4335 -4399.75 GPRESSURE: 251686 -3745.45 75.7464 67.3417 -3.04263 -3990.14 101.987 120.903 30.5089 -4315.38 ENERGY: 251686 3594.3047 5399.9693 4922.3341 47.4691 -135068.6728 1642.8060 406.5788 0.0000 0.0000 -119055.2108 0.0000 -119055.2108 -119055.2108 0.0000 -4084.6270 -4016.9915 533610.0000 -4084.6270 -4016.9915 BRACKET: 0.000355052 20.7722 -118086 -66.6158 876.448 PRESSURE: 251687 -3816 63.901 57.0491 -11.7146 -4038.32 91.609 130.013 23.4467 -4399.61 GPRESSURE: 251687 -3745.57 75.7648 67.3779 -3.04213 -3990.14 101.967 120.947 30.4955 -4315.31 ENERGY: 251687 3594.0608 5399.9706 4922.3344 47.4712 -135068.4705 1642.8388 406.5815 0.0000 0.0000 -119055.2132 0.0000 -119055.2132 -119055.2132 0.0000 -4084.6457 -4017.0041 533610.0000 -4084.6457 -4017.0041 BRACKET: 2.81514e-06 0.00235477 -66.6158 27.6945 876.448 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 27.7898 PRESSURE: 251688 -3834.15 67.636 69.9058 -6.40462 -4043.68 102.731 142.439 35.2459 -4366.81 GPRESSURE: 251688 -3817.14 76.8557 78.4016 -0.748753 -4041.49 110.227 132.932 36.6119 -4333.5 ENERGY: 251688 3536.3343 5389.8205 4921.0169 47.1291 -135115.2694 1630.4981 406.0214 0.0000 0.0000 -119184.4493 0.0000 -119184.4493 -119184.4493 0.0000 -4081.5467 -4064.0406 533610.0000 -4081.5467 -4064.0406 PRESSURE: 251689 -3881.76 72.4798 82.7893 0.0141761 -4076.75 114.389 154.891 47.5806 -4359.39 GPRESSURE: 251689 -3892.44 78.9088 89.419 2.51828 -4095.51 118.861 144.925 43.1495 -4351.55 ENERGY: 251689 3562.3506 5395.9420 4920.2050 47.0450 -135164.5554 1623.9395 405.5420 0.0000 0.0000 -119209.5314 0.0000 -119209.5314 -119209.5314 0.0000 -4105.9669 -4113.1692 533610.0000 -4105.9669 -4113.1692 PRESSURE: 251690 -4065.23 85.3974 108.682 16.0817 -4225.82 139.31 179.923 73.8545 -4420.5 GPRESSURE: 251690 -4054.22 85.8345 111.435 11.9251 -4211.29 137.189 168.953 57.4489 -4386.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251690 3865.2145 5457.4975 4920.0780 47.6388 -135270.5876 1628.5342 404.8256 0.0000 0.0000 -118946.7989 0.0000 -118946.7989 -118946.7989 0.0000 -4237.1836 -4217.4920 533610.0000 -4237.1836 -4217.4920 BRACKET: 0.00195764 262.732 -118284 41341.1 361553 PRESSURE: 251691 -3866.61 71.1159 79.4445 -1.75784 -4065.53 111.319 151.658 44.3345 -4358.88 GPRESSURE: 251691 -3872.59 78.2816 86.562 1.57525 -4081.27 116.589 141.813 41.4173 -4346.9 ENERGY: 251691 3547.5809 5392.7877 4920.3672 47.0422 -135151.5570 1625.0794 405.6584 0.0000 0.0000 -119213.0412 0.0000 -119213.0412 -119213.0412 0.0000 -4097.0097 -4100.2507 533610.0000 -4097.0097 -4100.2507 BRACKET: 0.000652546 28.5919 -118284 -31.6082 41341.1 PRESSURE: 251692 -3868.04 71.2488 79.7788 -1.58413 -4066.57 111.625 151.981 44.6588 -4358.86 GPRESSURE: 251692 -3874.56 78.3412 86.8475 1.66639 -4082.68 116.817 142.124 41.5908 -4347.36 ENERGY: 251692 3548.8052 5393.0537 4920.3494 47.0417 -135152.8497 1624.9477 405.6466 0.0000 0.0000 -119213.0053 0.0000 -119213.0053 -119213.0053 0.0000 -4097.8227 -4101.5367 533610.0000 -4097.8227 -4101.5367 BRACKET: 0.000500379 28.5919 -118284 -31.6082 4105.05 PRESSURE: 251693 -3866.75 71.1297 79.4782 -1.73999 -4065.63 111.35 151.691 44.3675 -4358.88 GPRESSURE: 251693 -3872.79 78.288 86.5909 1.58484 -4081.41 116.613 141.844 41.4353 -4346.94 ENERGY: 251693 3547.7008 5392.8138 4920.3654 47.0422 -135151.6853 1625.0660 405.6573 0.0000 0.0000 -119213.0399 0.0000 -119213.0399 -119213.0399 0.0000 -4097.0893 -4100.3784 533610.0000 -4097.0893 -4100.3784 BRACKET: 0.000485162 28.5919 -118284 -31.6082 382.053 PRESSURE: 251694 -3866.63 71.1172 79.4479 -1.7561 -4065.54 111.322 151.662 44.3377 -4358.88 GPRESSURE: 251694 -3872.61 78.2822 86.5649 1.57614 -4081.28 116.592 141.816 41.4191 -4346.9 ENERGY: 251694 3547.5928 5392.7903 4920.3670 47.0422 -135151.5699 1625.0780 405.6583 0.0000 0.0000 -119213.0412 0.0000 -119213.0412 -119213.0412 0.0000 -4097.0177 -4100.2636 533610.0000 -4097.0177 -4100.2636 BRACKET: 0.000483641 28.5919 -118284 -31.6082 9.75829 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 28.821 PRESSURE: 251695 -3884.87 69.4366 71.5435 -1.78447 -4096.12 104.871 143.282 38.5263 -4408.82 GPRESSURE: 251695 -3865.6 71.2482 78.0313 -2.46627 -4084.57 100.877 136.858 28.4035 -4395.29 ENERGY: 251695 3542.4042 5385.5258 4917.4306 47.2799 -135258.6036 1616.0878 405.0370 0.0000 0.0000 -119344.8384 0.0000 -119344.8384 -119344.8384 0.0000 -4129.9353 -4115.1545 533610.0000 -4129.9353 -4115.1545 PRESSURE: 251696 -3931.63 67.9327 64.7988 -1.6362 -4153.07 98.6886 136.062 32.984 -4482.28 GPRESSURE: 251696 -3862.55 64.2578 70.0797 -6.41449 -4089.93 85.1904 132.512 15.4516 -4443.48 ENERGY: 251696 3601.8528 5394.3784 4914.9552 47.7444 -135368.5730 1612.4801 404.4885 0.0000 0.0000 -119392.6737 0.0000 -119392.6737 -119392.6737 0.0000 -4188.9934 -4131.9878 533610.0000 -4188.9934 -4131.9878 PRESSURE: 251697 -4110.29 65.4792 54.869 -0.785317 -4346.12 87.3345 125.181 22.9093 -4699.83 GPRESSURE: 251697 -3867.95 50.4784 55.9327 -13.9318 -4106.65 54.0659 125.66 -10.1019 -4539.14 ENERGY: 251697 3916.8982 5459.6352 4911.4208 49.3471 -135597.2322 1621.7661 403.6098 0.0000 0.0000 -119234.5551 0.0000 -119234.5551 -119234.5551 0.0000 -4385.4125 -4171.2474 533610.0000 -4385.4125 -4171.2474 BRACKET: 0.00180805 158.119 -149160 -9522.17 272542 PRESSURE: 251698 -3944.38 67.6527 63.5909 -1.58573 -4167.62 97.4928 134.759 31.9161 -4499.8 GPRESSURE: 251698 -3862.4 62.8654 68.5596 -7.19137 -4091.23 82.0639 131.716 12.8761 -4453.1 ENERGY: 251698 3621.5426 5398.0654 4914.5162 47.8644 -135390.9110 1612.4117 404.3875 0.0000 0.0000 -119392.1232 0.0000 -119392.1232 -119392.1232 0.0000 -4203.9337 -4135.5772 533610.0000 -4203.9337 -4135.5772 BRACKET: 0.000723221 47.8353 -149160 -9522.17 18498.5 PRESSURE: 251699 -3935.82 67.8384 64.3877 -1.61889 -4157.87 98.2811 121.815 34.0731 -4552.82 GPRESSURE: 251699 -3862.49 63.7881 69.5657 -6.67658 -4090.36 84.1314 118.424 16.0332 -4511.5 ENERGY: 251699 3608.2149 5395.5532 4914.8047 47.7839 -135376.1128 1612.4325 404.4541 0.0000 0.0000 -119392.8696 0.0000 -119392.8696 -119392.8696 0.0000 -4215.5038 -4154.7825 533610.0000 -4215.5038 -4154.7825 BRACKET: 0.000120537 0.746352 -9522.17 -11.2603 18498.5 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 34.3716 TCL: membrane dimensions at step 700: {17.1110932099 -17.3507577687} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4660 4669 4726 4747 4768 4828 4840 4882 4900 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5908 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10074 10077 10161 10185 10200 10275 10293 10326 10347 10401 10416 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 15015 15024 15027 15030 15042 15060 15138 15204 15216 15240 15294 15330 15345 15414 15492 15507 15555 15633 15636 15693 15726 15804 16110 18949 18952 18979 18991 19003 19015 19018 19051 19075 19114 19117 19120 19126 19129 19132 19222 19261 19360 19375 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 32708 32792 32819 34633 34717 34744 34795 36558 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4591 4603 4654 4681 4696 4702 4717 4738 4741 4750 4771 4777 4786 4795 4807 4819 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5254 5311 5395 5434 5548 5632 9855 9864 9867 9876 9891 9894 9906 9909 9912 9930 10011 10023 10026 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10350 10371 10443 10455 10518 10563 10617 10653 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15093 15129 15168 15180 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 18997 19021 19090 19141 19156 19165 19168 19177 19201 19204 19216 19234 19240 19249 19288 19291 19357 19399 19411 19477 19516 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34741 34819 36567 36588 36615 36651 36657 36660 36666 36744 TCL: Reassign waters to push at step: 700 PRESSURE: 251700 -4041.3 67.8622 68.4442 0.264556 -4243.88 93.0731 125.32 29.517 -4617.66 GPRESSURE: 251700 -3924.1 68.2666 70.435 -2.49132 -4127.2 83.9344 119.452 17.7462 -4523.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251700 3598.1036 5403.0558 4912.4308 48.5994 -135505.5402 1607.0652 403.8804 0.0000 0.0000 -119532.4051 0.0000 -119532.4051 -119532.4051 0.0000 -4300.9495 -4191.6106 533610.0000 -4300.9495 -4191.6106 PRESSURE: 251701 -4178.46 68.7996 72.9103 3.06144 -4359.63 88.1799 142.435 23.409 -4645.36 GPRESSURE: 251701 -3987.91 73.537 71.8458 2.51219 -4164.65 83.8261 134.225 17.7084 -4469.55 ENERGY: 251701 3658.3247 5425.1332 4910.9234 49.5319 -135638.8084 1608.3026 403.3869 0.0000 0.0000 -119583.2056 0.0000 -119583.2056 -119583.2056 0.0000 -4394.4840 -4207.3712 533610.0000 -4394.4840 -4207.3712 PRESSURE: 251702 -4547.38 73.3447 83.1322 11.3257 -4680.14 79.2898 151.55 15.8241 -4915.08 GPRESSURE: 251702 -4121.66 86.4146 76.2953 14.9481 -4240.91 83.838 138.931 21.6666 -4489.3 ENERGY: 251702 3991.5496 5513.5470 4910.4768 51.7486 -135916.8057 1631.1860 402.6408 0.0000 0.0000 -119415.6569 0.0000 -119415.6569 -119415.6569 0.0000 -4714.1991 -4283.9548 533610.0000 -4714.1991 -4283.9548 BRACKET: 0.00160347 167.549 -178215 -11691.7 326338 PRESSURE: 251703 -4209.69 69.0966 73.8516 3.73042 -4386.34 87.236 143.266 22.5956 -4667.29 GPRESSURE: 251703 -4000.93 74.6867 72.191 3.61138 -4172.2 83.812 134.597 18.0854 -4471.7 ENERGY: 251703 3678.8404 5431.3092 4910.7252 49.7325 -135665.9221 1609.3549 403.2979 0.0000 0.0000 -119582.6620 0.0000 -119582.6620 -119582.6620 0.0000 -4421.1087 -4214.9424 533610.0000 -4421.1087 -4214.9424 BRACKET: 0.000641387 50.8005 -178215 -11691.7 21788.8 PRESSURE: 251704 -4189.2 68.8979 73.2362 3.28937 -4368.8 87.8509 142.722 23.1255 -4652.87 GPRESSURE: 251704 -3992.43 73.9328 71.9635 2.89041 -4167.28 83.8221 134.352 17.8405 -4470.3 ENERGY: 251704 3665.1518 5427.2183 4910.8505 49.6013 -135648.2347 1608.6386 403.3555 0.0000 0.0000 -119583.4187 0.0000 -119583.4187 -119583.4187 0.0000 -4403.6226 -4210.0033 533610.0000 -4403.6226 -4210.0033 BRACKET: 0.000106898 0.756744 -11691.7 -32.807 21788.8 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 29.9627 PRESSURE: 251705 -4069.16 54.6199 83.597 -9.15099 -4275.06 91.1618 152.503 26.9984 -4588.82 GPRESSURE: 251705 -3941.51 59.6127 79.523 -9.83861 -4148.84 86.2447 139.024 20.3076 -4460.43 ENERGY: 251705 3604.7258 5420.1721 4909.7381 49.5330 -135705.7557 1608.7845 402.9739 0.0000 0.0000 -119709.8284 0.0000 -119709.8284 -119709.8284 0.0000 -4311.0147 -4183.5914 533610.0000 -4311.0147 -4183.5914 PRESSURE: 251706 -3976.98 41.691 93.5456 -20.2423 -4208.39 94.2348 161.871 30.6334 -4548.94 GPRESSURE: 251706 -3893.28 46.2717 87.0626 -21.5142 -4132.03 88.4248 143.694 22.5504 -4449.83 ENERGY: 251706 3608.7830 5426.9264 4909.1481 49.6921 -135766.6376 1614.7148 402.6682 0.0000 0.0000 -119754.7050 0.0000 -119754.7050 -119754.7050 0.0000 -4244.7729 -4158.3804 533610.0000 -4244.7729 -4158.3804 PRESSURE: 251707 -3875.66 19.801 112.187 -38.4569 -4156.27 99.7717 179.352 37.2944 -4541.71 GPRESSURE: 251707 -3804.59 22.5043 101.999 -41.7341 -4103.14 92.0994 152.934 26.4183 -4426.28 ENERGY: 251707 3810.3180 5481.4154 4909.4612 50.6663 -135898.4826 1644.3994 402.2847 0.0000 0.0000 -119599.9377 0.0000 -119599.9377 -119599.9377 0.0000 -4191.2148 -4111.3396 533610.0000 -4191.2148 -4111.3396 BRACKET: 0.00167452 154.767 -153442 -7508.64 284987 PRESSURE: 251708 -3961.88 39.2643 95.484 -22.3014 -4198.31 94.8206 163.693 31.3316 -4543.87 GPRESSURE: 251708 -3883.96 43.7194 88.5648 -23.7251 -4128.86 88.8297 144.624 22.9709 -4447.62 ENERGY: 251708 3617.3256 5429.9234 4909.0913 49.7505 -135779.2167 1616.6046 402.6162 0.0000 0.0000 -119753.9051 0.0000 -119753.9051 -119753.9051 0.0000 -4234.6844 -4153.4775 533610.0000 -4234.6844 -4153.4775 BRACKET: 0.000669806 44.8766 -153442 -7508.64 21678.4 PRESSURE: 251709 -3973.01 41.0642 94.0439 -20.775 -4205.71 94.3876 162.34 30.8149 -4547.55 GPRESSURE: 251709 -3890.89 45.6139 87.4479 -22.0847 -4131.21 88.5315 143.933 22.6608 -4449.27 ENERGY: 251709 3610.7233 5427.6411 4909.1316 49.7062 -135769.8421 1615.1758 402.6546 0.0000 0.0000 -119754.8094 0.0000 -119754.8094 -119754.8094 0.0000 -4242.0905 -4157.1205 533610.0000 -4242.0905 -4157.1205 BRACKET: 0.000111634 0.904252 -7508.64 -41.4243 21678.4 PRESSURE: 251710 -3971.87 40.8822 94.188 -20.9297 -4204.94 94.4304 162.475 30.8662 -4547.16 GPRESSURE: 251710 -3890.19 45.4228 87.5594 -22.2505 -4130.97 88.5608 144.002 22.6913 -4449.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251710 3611.3193 5427.8557 4909.1271 49.7104 -135770.7765 1615.3128 402.6507 0.0000 0.0000 -119754.8004 0.0000 -119754.8004 -119754.8004 0.0000 -4241.3239 -4156.7554 533610.0000 -4241.3239 -4156.7554 BRACKET: 3.68695e-05 0.104396 -7508.64 -41.4243 2130.44 PRESSURE: 251711 -3972.9 41.0458 94.0587 -20.7907 -4205.63 94.3919 162.354 30.8201 -4547.51 GPRESSURE: 251711 -3890.82 45.5946 87.4594 -22.1015 -4131.18 88.5344 143.94 22.6639 -4449.25 ENERGY: 251711 3610.7823 5427.6625 4909.1312 49.7066 -135769.9361 1615.1895 402.6542 0.0000 0.0000 -119754.8099 0.0000 -119754.8099 -119754.8099 0.0000 -4242.0141 -4157.0846 533610.0000 -4242.0141 -4157.0846 BRACKET: 8.30721e-06 0.00945361 -41.4243 175.767 2130.44 PRESSURE: 251712 -3972.91 41.0478 94.057 -20.789 -4205.64 94.3913 162.352 30.8195 -4547.52 GPRESSURE: 251712 -3890.82 45.5967 87.4582 -22.0997 -4131.19 88.534 143.939 22.6635 -4449.25 ENERGY: 251712 3610.7757 5427.6601 4909.1312 49.7066 -135769.9258 1615.1880 402.6543 0.0000 0.0000 -119754.8100 0.0000 -119754.8100 -119754.8100 0.0000 -4242.0227 -4157.0887 533610.0000 -4242.0227 -4157.0887 BRACKET: 8.30721e-07 0.000619781 -41.4243 151.468 175.767 PRESSURE: 251713 -3972.92 41.0494 94.0557 -20.7876 -4205.65 94.391 162.351 30.8191 -4547.52 GPRESSURE: 251713 -3890.83 45.5984 87.4572 -22.0982 -4131.19 88.5338 143.939 22.6633 -4449.26 ENERGY: 251713 3610.7704 5427.6582 4909.1312 49.7065 -135769.9174 1615.1867 402.6543 0.0000 0.0000 -119754.8100 0.0000 -119754.8100 -119754.8100 0.0000 -4242.0296 -4157.0920 533610.0000 -4242.0296 -4157.0920 BRACKET: 1.66713e-07 0.000113203 132.179 151.468 175.767 PRESSURE: 251714 -3972.91 41.0483 94.0566 -20.7886 -4205.64 94.3912 162.352 30.8193 -4547.52 GPRESSURE: 251714 -3890.83 45.5972 87.4579 -22.0992 -4131.19 88.5339 143.939 22.6634 -4449.26 ENERGY: 251714 3610.7741 5427.6595 4909.1312 49.7066 -135769.9232 1615.1876 402.6543 0.0000 0.0000 -119754.8099 0.0000 -119754.8099 -119754.8099 0.0000 -4242.0248 -4157.0896 533610.0000 -4242.0248 -4157.0896 BRACKET: 1.1486e-07 0.000113203 145.736 151.468 175.767 PRESSURE: 251715 -3972.91 41.0479 94.057 -20.7889 -4205.64 94.3913 162.352 30.8195 -4547.52 GPRESSURE: 251715 -3890.82 45.5968 87.4581 -22.0996 -4131.19 88.534 143.939 22.6635 -4449.25 ENERGY: 251715 3610.7755 5427.6600 4909.1312 49.7066 -135769.9255 1615.1879 402.6543 0.0000 0.0000 -119754.8099 0.0000 -119754.8099 -119754.8099 0.0000 -4242.0229 -4157.0888 533610.0000 -4242.0229 -4157.0888 BRACKET: 9.51269e-08 0.000113203 150.896 151.468 175.767 PRESSURE: 251716 -3972.91 41.0478 94.057 -20.789 -4205.64 94.3913 162.352 30.8195 -4547.52 GPRESSURE: 251716 -3890.82 45.5967 87.4581 -22.0996 -4131.19 88.534 143.939 22.6635 -4449.25 ENERGY: 251716 3610.7757 5427.6601 4909.1312 49.7066 -135769.9257 1615.1880 402.6543 0.0000 0.0000 -119754.8100 0.0000 -119754.8100 -119754.8100 0.0000 -4242.0227 -4157.0887 533610.0000 -4242.0227 -4157.0887 BRACKET: 9.31536e-08 0.000113203 151.411 151.468 175.767 PRESSURE: 251717 -3972.91 41.0478 94.057 -20.789 -4205.64 94.3913 162.352 30.8195 -4547.52 GPRESSURE: 251717 -3890.82 45.5967 87.4581 -22.0997 -4131.19 88.534 143.939 22.6635 -4449.25 ENERGY: 251717 3610.7757 5427.6601 4909.1312 49.7066 -135769.9257 1615.1880 402.6543 0.0000 0.0000 -119754.8100 0.0000 -119754.8100 -119754.8100 0.0000 -4242.0227 -4157.0887 533610.0000 -4242.0227 -4157.0887 BRACKET: 9.29563e-08 0.000113203 151.463 151.468 175.767 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 30.5442 PRESSURE: 251718 -3946.21 54.5154 82.3139 -5.46574 -4157.81 91.8933 149.972 28.8366 -4467.11 GPRESSURE: 251718 -3943.57 54.415 79.3169 -8.47648 -4168.46 85.4429 134.101 20.345 -4471.74 ENERGY: 251718 3552.8000 5412.4536 4907.4969 49.1057 -135828.3865 1629.4130 402.2333 0.0000 0.0000 -119874.8840 0.0000 -119874.8840 -119874.8840 0.0000 -4190.3771 -4194.5896 533610.0000 -4190.3771 -4194.5896 PRESSURE: 251719 -3947.8 68.5472 71.6981 10.4216 -4136.09 89.5127 138.719 26.9711 -4410.9 GPRESSURE: 251719 -3999.88 63.6911 72.1399 5.69118 -4207.28 82.2843 125.252 17.9381 -4494.42 ENERGY: 251719 3559.9854 5412.2949 4906.2355 48.7823 -135890.3196 1649.1772 401.8803 0.0000 0.0000 -119911.9641 0.0000 -119911.9641 -119911.9641 0.0000 -4164.9307 -4233.8603 533610.0000 -4164.9307 -4233.8603 PRESSURE: 251720 -4035.26 98.2581 53.9542 43.8438 -4170.64 85.1 119.7 23.5887 -4370.91 GPRESSURE: 251720 -4122.72 83.6636 60.6834 35.7249 -4289.05 75.6667 110.525 12.7611 -4540.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251720 3769.9137 5457.4890 4904.8408 48.9855 -136024.4966 1705.9611 401.3782 0.0000 0.0000 -119735.9282 0.0000 -119735.9282 -119735.9282 0.0000 -4192.2688 -4317.2664 533610.0000 -4192.2688 -4317.2664 BRACKET: 0.00158676 176.036 -148658 8426.09 324934 PRESSURE: 251721 -3946.37 67.1216 72.7107 8.81047 -4137.09 89.7417 139.795 27.1487 -4415.43 GPRESSURE: 251721 -3994.09 62.7455 72.817 4.25188 -4203.34 82.6001 126.094 18.1794 -4492.14 ENERGY: 251721 3556.3365 5411.6310 4906.3448 48.8020 -135883.9697 1646.9472 401.9126 0.0000 0.0000 -119911.9955 0.0000 -119911.9955 -119911.9955 0.0000 -4166.2982 -4229.8559 533610.0000 -4166.2982 -4229.8559 BRACKET: 0.000528919 37.1115 -148658 -7306.04 8426.09 PRESSURE: 251722 -3947 67.7824 72.2422 9.55706 -4136.6 89.6364 139.297 27.0671 -4413.3 GPRESSURE: 251722 -3996.76 63.1845 72.5038 4.91904 -4205.16 82.4548 125.704 18.0686 -4493.2 ENERGY: 251722 3557.9428 5411.9192 4906.2938 48.7925 -135886.9017 1647.9713 401.8976 0.0000 0.0000 -119912.0846 0.0000 -119912.0846 -119912.0846 0.0000 -4165.6336 -4231.7057 533610.0000 -4165.6336 -4231.7057 BRACKET: 5.28919e-05 0.120532 -7306.04 -32.4358 8426.09 PRESSURE: 251723 -3947.07 67.8584 72.1882 9.64309 -4136.55 89.624 139.24 27.0576 -4413.06 GPRESSURE: 251723 -3997.07 63.2347 72.4678 4.99582 -4205.37 82.4378 125.66 18.0556 -4493.32 ENERGY: 251723 3558.1386 5411.9548 4906.2879 48.7915 -135887.2430 1648.0911 401.8959 0.0000 0.0000 -119912.0833 0.0000 -119912.0833 -119912.0833 0.0000 -4165.5598 -4231.9208 533610.0000 -4165.5598 -4231.9208 BRACKET: 2.73001e-05 0.0890998 -7306.04 -32.4358 813.328 PRESSURE: 251724 -3947.01 67.7902 72.2368 9.56593 -4136.59 89.6352 139.291 27.0663 -4413.28 GPRESSURE: 251724 -3996.79 63.1898 72.5002 4.92697 -4205.18 82.4532 125.7 18.0674 -4493.21 ENERGY: 251724 3557.9623 5411.9227 4906.2932 48.7924 -135886.9354 1647.9833 401.8974 0.0000 0.0000 -119912.0841 0.0000 -119912.0841 -119912.0841 0.0000 -4165.6257 -4231.7268 533610.0000 -4165.6257 -4231.7268 BRACKET: 2.4741e-05 0.0890998 -7306.04 -32.4358 52.139 PRESSURE: 251725 -3947 67.7831 72.2416 9.55788 -4136.6 89.6362 139.296 27.067 -4413.3 GPRESSURE: 251725 -3996.76 63.1849 72.5034 4.91976 -4205.16 82.4546 125.704 18.0684 -4493.2 ENERGY: 251725 3557.9447 5411.9195 4906.2937 48.7925 -135886.9049 1647.9725 401.8976 0.0000 0.0000 -119912.0844 0.0000 -119912.0844 -119912.0844 0.0000 -4165.6326 -4231.7077 533610.0000 -4165.6326 -4231.7077 BRACKET: 2.44851e-05 0.0890998 -7306.04 -32.4358 -23.9763 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 27.6864 PRESSURE: 251726 -3928.77 60.4983 69.1247 4.08386 -4142.92 85.7737 135.508 23.6289 -4431.53 GPRESSURE: 251726 -3959.78 55.4531 72.4362 -3.18623 -4190.02 80.8759 122.318 15.7351 -4496.72 ENERGY: 251726 3556.7678 5403.1803 4904.1981 47.8467 -136005.6073 1665.3401 401.5125 0.0000 0.0000 -120026.7618 0.0000 -120026.7618 -120026.7618 0.0000 -4167.7394 -4215.5078 533610.0000 -4167.7394 -4215.5078 PRESSURE: 251727 -3934.37 53.7475 66.1122 -0.85613 -4172.19 82.169 131.825 20.4487 -4471.23 GPRESSURE: 251727 -3925.09 48.0578 72.7399 -10.8912 -4176.03 79.1883 119.307 13.3055 -4499.75 ENERGY: 251727 3609.7795 5405.9988 4902.7484 47.0366 -136127.6351 1687.6188 401.1905 0.0000 0.0000 -120073.2625 0.0000 -120073.2625 -120073.2625 0.0000 -4192.5987 -4200.2910 533610.0000 -4192.5987 -4200.2910 PRESSURE: 251728 -4016.62 41.7075 60.4872 -9.27447 -4299.51 75.8091 124.858 14.9377 -4615.04 GPRESSURE: 251728 -3862.14 34.2312 74.5042 -25.1418 -4151.29 75.5102 114.449 8.167 -4504.02 ENERGY: 251728 3880.3799 5445.8092 4901.7860 45.8042 -136381.6064 1747.4353 400.7359 0.0000 0.0000 -119959.6557 0.0000 -119959.6557 -119959.6557 0.0000 -4310.3880 -4172.4872 533610.0000 -4310.3880 -4172.4872 BRACKET: 0.00161094 113.607 -150274 -22917 235213 PRESSURE: 251729 -3938.35 52.4625 65.5242 -1.77899 -4180.8 81.4787 131.103 19.8433 -4481.75 GPRESSURE: 251729 -3918.42 46.622 72.8464 -12.3809 -4173.37 78.8358 118.751 12.8061 -4500.29 ENERGY: 251729 3626.9239 5407.9379 4902.5361 46.8904 -136152.4409 1692.6748 401.1337 0.0000 0.0000 -120074.3441 0.0000 -120074.3441 -120074.3441 0.0000 -4200.2993 -4197.3616 533610.0000 -4200.2993 -4197.3616 BRACKET: 0.00107396 114.688 -22917 2671.24 235213 PRESSURE: 251730 -3937.89 52.5962 65.5852 -1.68322 -4179.85 81.5489 131.178 19.9045 -4480.61 GPRESSURE: 251730 -3919.11 46.7718 72.8341 -12.2254 -4173.65 78.871 118.808 12.8567 -4500.24 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251730 3625.0242 5407.7132 4902.5571 46.9055 -136149.8361 1692.1354 401.1395 0.0000 0.0000 -120074.3610 0.0000 -120074.3610 -120074.3610 0.0000 -4199.4508 -4197.6682 533610.0000 -4199.4508 -4197.6682 BRACKET: 0.000107396 1.09857 -22917 -12.8031 2671.24 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 29.2617 PRESSURE: 251731 -4001.53 55.5494 67.6957 3.14613 -4245.45 79.861 132.536 18.5948 -4536.91 GPRESSURE: 251731 -3934.38 48.5956 72.5514 -11.2034 -4181.27 81.5525 114.049 15.5181 -4481.52 ENERGY: 251731 3622.4995 5406.6087 4901.5441 46.5923 -136286.1191 1713.2552 400.9170 0.0000 0.0000 -120194.7022 0.0000 -120194.7022 -120194.7022 0.0000 -4261.2959 -4199.0547 533610.0000 -4261.2959 -4199.0547 PRESSURE: 251732 -4087.96 59.4567 69.766 8.92955 -4333.54 78.3003 133.854 17.412 -4614 GPRESSURE: 251732 -3950.37 50.9334 72.5269 -9.58833 -4189.08 84.2711 109.542 18.1898 -4462.12 ENERGY: 251732 3663.2444 5413.8513 4901.0790 46.4594 -136425.8671 1739.3246 400.7489 0.0000 0.0000 -120261.1595 0.0000 -120261.1595 -120261.1595 0.0000 -4345.1659 -4200.5216 533610.0000 -4345.1659 -4200.5216 PRESSURE: 251733 -4328.67 70.0002 73.8285 23.2252 -4576.98 75.6525 136.411 15.5203 -4830.52 GPRESSURE: 251733 -3984.12 57.1269 73.2522 -4.60008 -4204.96 89.8336 101.278 23.5863 -4420.85 ENERGY: 251733 3875.5829 5453.6452 4901.7845 46.7393 -136715.7127 1806.9031 400.5764 0.0000 0.0000 -120230.4813 0.0000 -120230.4813 -120230.4813 0.0000 -4578.7233 -4203.3082 533610.0000 -4578.7233 -4203.3082 BRACKET: 0.00150921 66.4573 -185858 -78365.2 140137 PRESSURE: 251734 -4164.21 62.8433 71.231 13.6667 -4410.84 77.2579 134.777 16.6418 -4682.37 GPRESSURE: 251734 -3962.28 52.9315 72.6622 -8.05958 -4194.77 86.2423 106.445 20.1119 -4447.67 ENERGY: 251734 3719.4842 5424.2682 4901.0826 46.4760 -136528.6071 1761.2361 400.6617 0.0000 0.0000 -120275.3983 0.0000 -120275.3983 -120275.3983 0.0000 -4419.1405 -4201.5726 533610.0000 -4419.1405 -4201.5726 BRACKET: 0.00100614 44.917 -78365.2 -342.943 140137 PRESSURE: 251735 -4179 63.497 71.4935 14.5606 -4425.8 77.0828 134.943 16.5151 -4695.66 GPRESSURE: 251735 -3964.42 53.3168 72.7037 -7.75374 -4195.79 86.5963 105.912 20.4566 -4445.06 ENERGY: 251735 3731.8540 5426.5790 4901.1129 46.4888 -136547.0657 1765.4131 400.6492 0.0000 0.0000 -120274.9687 0.0000 -120274.9687 -120274.9687 0.0000 -4433.4868 -4201.7581 533610.0000 -4433.4868 -4201.7581 BRACKET: 0.000426556 14.2388 -78365.2 -342.943 13597.9 PRESSURE: 251736 -4165.68 62.9084 71.2573 13.7559 -4412.32 77.2408 134.794 16.6296 -4683.68 GPRESSURE: 251736 -3962.49 52.9701 72.6662 -8.02897 -4194.87 86.2782 106.392 20.1469 -4447.41 ENERGY: 251736 3720.6889 5424.4930 4901.0853 46.4771 -136530.4502 1761.6500 400.6604 0.0000 0.0000 -120275.3955 0.0000 -120275.3955 -120275.3955 0.0000 -4420.5588 -4201.5910 533610.0000 -4420.5588 -4201.5910 BRACKET: 0.000368598 14.2388 -78365.2 -342.943 1050.17 PRESSURE: 251737 -4164.54 62.8581 71.2369 13.6868 -4411.16 77.2539 134.781 16.6389 -4682.66 GPRESSURE: 251737 -3962.32 52.9404 72.6632 -8.0525 -4194.8 86.2501 106.434 20.1195 -4447.61 ENERGY: 251737 3719.7508 5424.3179 4901.0832 46.4762 -136529.0164 1761.3278 400.6614 0.0000 0.0000 -120275.3990 0.0000 -120275.3990 -120275.3990 0.0000 -4419.4553 -4201.5771 533610.0000 -4419.4553 -4201.5771 BRACKET: 6.43981e-06 0.00350126 -342.943 -33.9465 1050.17 PRESSURE: 251738 -4164.65 62.8631 71.239 13.6937 -4411.28 77.2527 134.782 16.6381 -4682.76 GPRESSURE: 251738 -3962.34 52.9434 72.6635 -8.0501 -4194.8 86.253 106.429 20.1223 -4447.59 ENERGY: 251738 3719.8444 5424.3354 4901.0834 46.4763 -136529.1601 1761.3600 400.6613 0.0000 0.0000 -120275.3992 0.0000 -120275.3992 -120275.3992 0.0000 -4419.5658 -4201.5788 533610.0000 -4419.5658 -4201.5788 BRACKET: 5.01142e-06 0.00364665 -33.9465 74.4536 1050.17 PRESSURE: 251739 -4164.64 62.8626 71.2388 13.693 -4411.27 77.2529 134.782 16.6382 -4682.75 GPRESSURE: 251739 -3962.34 52.9431 72.6635 -8.05034 -4194.8 86.2527 106.43 20.122 -4447.59 ENERGY: 251739 3719.8348 5424.3336 4901.0834 46.4763 -136529.1454 1761.3567 400.6613 0.0000 0.0000 -120275.3992 0.0000 -120275.3992 -120275.3992 0.0000 -4419.5545 -4201.5786 533610.0000 -4419.5545 -4201.5786 BRACKET: 4.56145e-06 0.00364665 63.385 74.4536 1050.17 PRESSURE: 251740 -4164.65 62.8631 71.2389 13.6936 -4411.28 77.2528 134.782 16.6381 -4682.76 GPRESSURE: 251740 -3962.34 52.9433 72.6635 -8.05014 -4194.8 86.2529 106.429 20.1223 -4447.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251740 3719.8429 5424.3351 4901.0834 46.4763 -136529.1578 1761.3595 400.6613 0.0000 0.0000 -120275.3992 0.0000 -120275.3992 -120275.3992 0.0000 -4419.5640 -4201.5787 533610.0000 -4419.5640 -4201.5787 BRACKET: 4.51819e-06 0.00364665 72.7427 74.4536 1050.17 PRESSURE: 251741 -4164.65 62.8631 71.239 13.6937 -4411.28 77.2527 134.782 16.6381 -4682.76 GPRESSURE: 251741 -3962.34 52.9434 72.6635 -8.05009 -4194.8 86.253 106.429 20.1223 -4447.59 ENERGY: 251741 3719.8443 5424.3354 4901.0834 46.4763 -136529.1597 1761.3600 400.6613 0.0000 0.0000 -120275.3991 0.0000 -120275.3991 -120275.3991 0.0000 -4419.5656 -4201.5788 533610.0000 -4419.5656 -4201.5788 BRACKET: 4.51107e-06 0.00364665 74.2826 74.4536 1050.17 PRESSURE: 251742 -4164.65 62.8631 71.239 13.6937 -4411.28 77.2527 134.782 16.6381 -4682.76 GPRESSURE: 251742 -3962.34 52.9434 72.6635 -8.0501 -4194.8 86.253 106.429 20.1223 -4447.59 ENERGY: 251742 3719.8444 5424.3354 4901.0834 46.4763 -136529.1600 1761.3600 400.6613 0.0000 0.0000 -120275.3991 0.0000 -120275.3991 -120275.3991 0.0000 -4419.5657 -4201.5788 533610.0000 -4419.5657 -4201.5788 BRACKET: 4.51035e-06 0.00364665 74.4375 74.4536 1050.17 PRESSURE: 251743 -4164.65 62.8631 71.239 13.6937 -4411.28 77.2527 134.782 16.6381 -4682.76 GPRESSURE: 251743 -3962.34 52.9434 72.6635 -8.0501 -4194.8 86.253 106.429 20.1223 -4447.59 ENERGY: 251743 3719.8444 5424.3354 4901.0834 46.4763 -136529.1600 1761.3600 400.6613 0.0000 0.0000 -120275.3991 0.0000 -120275.3991 -120275.3991 0.0000 -4419.5658 -4201.5788 533610.0000 -4419.5658 -4201.5788 BRACKET: 4.51028e-06 0.00364665 74.4529 74.4536 1050.17 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 33.0323 PRESSURE: 251744 -4075.2 48.6712 74.4277 1.5139 -4324.93 79.3105 137.12 19.0711 -4631.79 GPRESSURE: 251744 -3928.61 38.0478 78.3373 -17.7288 -4161.85 82.9205 112.663 20.2219 -4464.39 ENERGY: 251744 3670.2639 5399.9558 4899.5198 46.7934 -136605.2989 1794.9808 400.4803 0.0000 0.0000 -120393.3049 0.0000 -120393.3049 -120393.3049 0.0000 -4343.9706 -4184.9472 533610.0000 -4343.9706 -4184.9472 PRESSURE: 251745 -4012.41 35.7182 78.5609 -9.42697 -4263.82 81.5972 140.403 21.7331 -4604.09 GPRESSURE: 251745 -3897.25 23.8993 84.8627 -26.5852 -4130.04 79.5842 119.74 20.2805 -4480.65 ENERGY: 251745 3676.5992 5386.9036 4898.2014 47.2433 -136685.1158 1834.4691 400.3600 0.0000 0.0000 -120441.3392 0.0000 -120441.3392 -120441.3392 0.0000 -4293.4405 -4169.3143 533610.0000 -4293.4405 -4169.3143 PRESSURE: 251746 -3966.07 13.3567 89.7561 -27.7642 -4216.72 86.9434 149.896 27.8299 -4618.38 GPRESSURE: 251746 -3841.02 -2.15038 100.469 -41.816 -4069.2 72.894 136.426 20.2692 -4511.05 ENERGY: 251746 3857.4770 5394.5610 4896.3036 48.5368 -136855.5960 1931.8803 400.3013 0.0000 0.0000 -120326.5360 0.0000 -120326.5360 -120326.5360 0.0000 -4267.0580 -4140.4224 533610.0000 -4267.0580 -4140.4224 BRACKET: 0.00138832 114.803 -179406 -28216.6 276908 PRESSURE: 251747 -4003.03 33.264 79.4995 -11.4787 -4254.6 82.0809 141.171 22.2918 -4601.34 GPRESSURE: 251747 -3891.24 21.151 86.2664 -28.2662 -4123.8 78.9135 121.254 20.2837 -4483.83 ENERGY: 251747 3684.5791 5385.6471 4897.9672 47.3491 -136701.5099 1843.0881 400.3432 0.0000 0.0000 -120442.5361 0.0000 -120442.5361 -120442.5361 0.0000 -4286.3252 -4166.2887 533610.0000 -4286.3252 -4166.2887 BRACKET: 0.000925544 116 -28216.6 2096.58 276908 PRESSURE: 251748 -4003.92 33.5082 79.4039 -11.2748 -4255.48 82.0311 141.092 22.2346 -4601.57 GPRESSURE: 251748 -3891.84 21.4254 86.1243 -28.0986 -4124.42 78.9798 121.101 20.2827 -4483.51 ENERGY: 251748 3683.6803 5385.7525 4897.9902 47.3383 -136699.8646 1842.2152 400.3448 0.0000 0.0000 -120442.5433 0.0000 -120442.5433 -120442.5433 0.0000 -4286.9924 -4166.5903 533610.0000 -4286.9924 -4166.5903 BRACKET: 9.25544e-05 1.20413 -28216.6 -936.205 2096.58 PRESSURE: 251749 -4003.68 33.4407 79.4294 -11.3313 -4255.24 82.0445 141.113 22.25 -4601.51 GPRESSURE: 251749 -3891.68 21.3497 86.1626 -28.1452 -4124.25 78.9614 121.142 20.2829 -4483.6 ENERGY: 251749 3683.9234 5385.7233 4897.9839 47.3412 -136700.3141 1842.4532 400.3443 0.0000 0.0000 -120442.5447 0.0000 -120442.5447 -120442.5447 0.0000 -4286.8098 -4166.5085 533610.0000 -4286.8098 -4166.5085 BRACKET: 9.25544e-06 0.0086032 -936.205 -108.459 2096.58 PRESSURE: 251750 -4003.61 33.4227 79.4357 -11.3464 -4255.18 82.0484 141.118 22.2545 -4601.49 GPRESSURE: 251750 -3891.63 21.3295 86.1722 -28.1576 -4124.21 78.9569 121.153 20.2832 -4483.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251750 3683.9884 5385.7156 4897.9822 47.3420 -136700.4332 1842.5167 400.3442 0.0000 0.0000 -120442.5441 0.0000 -120442.5441 -120442.5441 0.0000 -4286.7607 -4166.4860 533610.0000 -4286.7607 -4166.4860 BRACKET: 3.19913e-06 0.00139496 -936.205 -108.459 112.037 PRESSURE: 251751 -4003.67 33.4388 79.43 -11.3329 -4255.24 82.0448 141.114 22.2504 -4601.51 GPRESSURE: 251751 -3891.67 21.3476 86.1635 -28.1465 -4124.25 78.9609 121.143 20.2829 -4483.6 ENERGY: 251751 3683.9299 5385.7225 4897.9837 47.3413 -136700.3263 1842.4596 400.3443 0.0000 0.0000 -120442.5449 0.0000 -120442.5449 -120442.5449 0.0000 -4286.8051 -4166.5064 533610.0000 -4286.8051 -4166.5064 BRACKET: 6.72923e-07 0.00086408 -108.459 -86.4046 112.037 PRESSURE: 251752 -4003.66 33.4369 79.4305 -11.3346 -4255.23 82.0452 141.114 22.2508 -4601.51 GPRESSURE: 251752 -3891.67 21.3454 86.1643 -28.148 -4124.24 78.9606 121.144 20.2829 -4483.6 ENERGY: 251752 3683.9357 5385.7218 4897.9836 47.3414 -136700.3367 1842.4653 400.3443 0.0000 0.0000 -120442.5446 0.0000 -120442.5446 -120442.5446 0.0000 -4286.8004 -4166.5041 533610.0000 -4286.8004 -4166.5041 BRACKET: 1.27855e-07 0.000369023 -108.459 -86.4046 -66.5534 PRESSURE: 251753 -4003.67 33.4387 79.4301 -11.333 -4255.23 82.0448 141.114 22.2504 -4601.51 GPRESSURE: 251753 -3891.67 21.3474 86.1636 -28.1466 -4124.25 78.9609 121.143 20.2829 -4483.6 ENERGY: 251753 3683.9305 5385.7225 4897.9837 47.3413 -136700.3273 1842.4601 400.3443 0.0000 0.0000 -120442.5449 0.0000 -120442.5449 -120442.5449 0.0000 -4286.8046 -4166.5062 533610.0000 -4286.8046 -4166.5062 BRACKET: 7.33486e-08 0.000220214 -108.459 -86.4046 -84.4185 PRESSURE: 251754 -4003.67 33.4388 79.43 -11.3329 -4255.24 82.0448 141.114 22.2504 -4601.51 GPRESSURE: 251754 -3891.67 21.3476 86.1635 -28.1465 -4124.25 78.9609 121.143 20.2829 -4483.6 ENERGY: 251754 3683.9300 5385.7225 4897.9837 47.3413 -136700.3265 1842.4596 400.3443 0.0000 0.0000 -120442.5450 0.0000 -120442.5450 -120442.5450 0.0000 -4286.8050 -4166.5064 533610.0000 -4286.8050 -4166.5064 BRACKET: 6.0563e-09 0.000136778 -86.4046 -86.2061 -84.4185 PRESSURE: 251755 -4003.67 33.4388 79.43 -11.3329 -4255.24 82.0448 141.114 22.2504 -4601.51 GPRESSURE: 251755 -3891.67 21.3476 86.1635 -28.1465 -4124.25 78.9609 121.143 20.2829 -4483.6 ENERGY: 251755 3683.9300 5385.7225 4897.9837 47.3413 -136700.3265 1842.4597 400.3443 0.0000 0.0000 -120442.5450 0.0000 -120442.5450 -120442.5450 0.0000 -4286.8050 -4166.5064 533610.0000 -4286.8050 -4166.5064 BRACKET: 1.1507e-09 4.08078e-05 -86.4046 -86.2061 -86.028 PRESSURE: 251756 -4003.67 33.4388 79.43 -11.3329 -4255.24 82.0448 141.114 22.2504 -4601.51 GPRESSURE: 251756 -3891.67 21.3476 86.1635 -28.1465 -4124.25 78.9609 121.143 20.2829 -4483.6 ENERGY: 251756 3683.9300 5385.7225 4897.9837 47.3413 -136700.3264 1842.4596 400.3443 0.0000 0.0000 -120442.5449 0.0000 -120442.5449 -120442.5449 0.0000 -4286.8050 -4166.5064 533610.0000 -4286.8050 -4166.5064 BRACKET: 6.60137e-10 7.92619e-05 -86.4046 -86.2061 -86.1901 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 29.5903 PRESSURE: 251757 -3951.02 40.1474 75.8529 -2.68418 -4183.2 84.4134 136.69 24.9266 -4492.8 GPRESSURE: 251757 -3921.47 29.5751 82.8117 -19.7167 -4148.05 78.8709 118.623 20.8205 -4481.59 ENERGY: 251757 3625.4928 5363.6428 4895.5694 47.7250 -136768.1592 1883.2860 400.1811 0.0000 0.0000 -120552.2622 0.0000 -120552.2622 -120552.2622 0.0000 -4209.0078 -4183.7018 533610.0000 -4209.0078 -4183.7018 PRESSURE: 251758 -3921.71 47.8007 72.519 6.90917 -4133.85 86.8899 132.509 27.7108 -4405.51 GPRESSURE: 251758 -3953.22 38.4991 79.9703 -10.4992 -4172.93 78.8274 116.611 21.3883 -4479.21 ENERGY: 251758 3618.6238 5351.2417 4893.7120 48.3204 -136839.3692 1929.0971 400.0754 0.0000 0.0000 -120598.2989 0.0000 -120598.2989 -120598.2989 0.0000 -4153.6901 -4201.7901 533610.0000 -4153.6901 -4201.7901 PRESSURE: 251759 -3932.3 65.7813 66.6965 28.7699 -4102.63 92.229 124.993 33.6651 -4294.84 GPRESSURE: 251759 -4021.96 58.4318 75.8787 10.2999 -4225.33 78.8486 114.157 22.5714 -4472.73 ENERGY: 251759 3759.2034 5355.4470 4891.7117 50.1525 -136991.7261 2036.4746 400.0363 0.0000 0.0000 -120498.7005 0.0000 -120498.7005 -120498.7005 0.0000 -4109.9257 -4240.0084 533610.0000 -4109.9257 -4240.0084 BRACKET: 0.00143606 99.5984 -162785 -29664.4 238018 PRESSURE: 251760 -3918.35 49.6183 71.8175 9.15727 -4125.96 87.4556 131.62 28.3447 -4389.03 GPRESSURE: 251760 -3960.52 40.5689 79.4125 -8.35179 -4178.59 78.8227 116.237 21.5172 -4478.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251760 3624.0738 5349.8009 4893.3766 48.4813 -136855.6214 1939.9565 400.0597 0.0000 0.0000 -120599.8725 0.0000 -120599.8725 -120599.8725 0.0000 -4144.4486 -4205.9083 533610.0000 -4144.4486 -4205.9083 BRACKET: 0.000957373 101.172 -29664.4 -91.8151 238018 PRESSURE: 251761 -3916.47 51.1173 71.2591 11.0012 -4120.43 87.9064 130.911 28.8502 -4376.58 GPRESSURE: 251761 -3966.42 42.2625 78.9786 -6.59228 -4183.14 78.8131 115.95 21.6142 -4478.12 ENERGY: 251761 3630.2686 5348.9898 4893.1281 48.6179 -136868.7550 1948.8447 400.0492 0.0000 0.0000 -120598.8568 0.0000 -120598.8568 -120598.8568 0.0000 -4137.8271 -4209.2255 533610.0000 -4137.8271 -4209.2255 BRACKET: 0.000191326 1.57361 -29664.4 -91.8151 23623 PRESSURE: 251762 -3918.12 49.7657 71.761 9.33915 -4125.38 87.4998 131.548 28.3944 -4387.76 GPRESSURE: 251762 -3961.1 40.736 79.3681 -8.17812 -4179.04 78.8209 116.208 21.5263 -4478.57 ENERGY: 251762 3624.6202 5349.7061 4893.3509 48.4947 -136856.9289 1940.8378 400.0586 0.0000 0.0000 -120599.8607 0.0000 -120599.8607 -120599.8607 0.0000 -4143.7537 -4206.2380 533610.0000 -4143.7537 -4206.2380 BRACKET: 0.000114721 1.57361 -29664.4 -91.8151 2279.06 PRESSURE: 251763 -3918.33 49.6333 71.8119 9.17571 -4125.91 87.4604 131.613 28.35 -4388.9 GPRESSURE: 251763 -3960.57 40.5858 79.4082 -8.33418 -4178.63 78.8229 116.234 21.5185 -4478.62 ENERGY: 251763 3624.1278 5349.7913 4893.3740 48.4827 -136855.7525 1940.0445 400.0596 0.0000 0.0000 -120599.8727 0.0000 -120599.8727 -120599.8727 0.0000 -4144.3792 -4205.9416 533610.0000 -4144.3792 -4205.9416 BRACKET: 8.51164e-06 0.0120055 -91.8151 145.267 2279.06 PRESSURE: 251764 -3918.33 49.6298 71.8131 9.17143 -4125.92 87.4592 131.614 28.3488 -4388.93 GPRESSURE: 251764 -3960.56 40.5819 79.4091 -8.33827 -4178.62 78.8229 116.235 21.5182 -4478.62 ENERGY: 251764 3624.1151 5349.7935 4893.3746 48.4824 -136855.7217 1940.0239 400.0596 0.0000 0.0000 -120599.8725 0.0000 -120599.8725 -120599.8725 0.0000 -4144.3952 -4205.9337 533610.0000 -4144.3952 -4205.9337 BRACKET: 7.85951e-06 0.0120055 89.8289 145.267 2279.06 PRESSURE: 251765 -3918.33 49.633 71.812 9.17529 -4125.91 87.4602 131.613 28.3499 -4388.91 GPRESSURE: 251765 -3960.57 40.5854 79.4082 -8.3346 -4178.63 78.8229 116.235 21.5185 -4478.62 ENERGY: 251765 3624.1265 5349.7915 4893.3741 48.4826 -136855.7494 1940.0425 400.0596 0.0000 0.0000 -120599.8727 0.0000 -120599.8727 -120599.8727 0.0000 -4144.3808 -4205.9409 533610.0000 -4144.3808 -4205.9409 BRACKET: 1.99033e-07 0.00016054 89.8289 139.724 145.267 PRESSURE: 251766 -3918.33 49.6327 71.8121 9.17491 -4125.91 87.4602 131.613 28.3498 -4388.91 GPRESSURE: 251766 -3960.57 40.5851 79.4084 -8.33496 -4178.63 78.8229 116.235 21.5184 -4478.62 ENERGY: 251766 3624.1254 5349.7917 4893.3741 48.4826 -136855.7467 1940.0406 400.0596 0.0000 0.0000 -120599.8727 0.0000 -120599.8727 -120599.8727 0.0000 -4144.3822 -4205.9402 533610.0000 -4144.3822 -4205.9402 BRACKET: 3.78163e-08 1.89356e-05 134.733 139.724 145.267 PRESSURE: 251767 -3918.33 49.6329 71.812 9.17525 -4125.91 87.4602 131.613 28.3499 -4388.91 GPRESSURE: 251767 -3960.57 40.5854 79.4083 -8.33462 -4178.63 78.8229 116.235 21.5185 -4478.62 ENERGY: 251767 3624.1264 5349.7915 4893.3741 48.4826 -136855.7492 1940.0423 400.0596 0.0000 0.0000 -120599.8727 0.0000 -120599.8727 -120599.8727 0.0000 -4144.3809 -4205.9408 533610.0000 -4144.3809 -4205.9408 BRACKET: 1.7913e-08 6.54887e-05 134.733 139.226 139.724 PRESSURE: 251768 -3918.33 49.6329 71.812 9.17522 -4125.91 87.4602 131.613 28.3499 -4388.91 GPRESSURE: 251768 -3960.57 40.5854 79.4083 -8.33465 -4178.63 78.8229 116.235 21.5185 -4478.62 ENERGY: 251768 3624.1263 5349.7916 4893.3741 48.4826 -136855.7489 1940.0421 400.0596 0.0000 0.0000 -120599.8726 0.0000 -120599.8726 -120599.8726 0.0000 -4144.3811 -4205.9407 533610.0000 -4144.3811 -4205.9407 BRACKET: 3.40347e-09 8.98219e-05 138.775 139.226 139.724 PRESSURE: 251769 -3918.33 49.6329 71.812 9.17525 -4125.91 87.4602 131.613 28.3499 -4388.91 GPRESSURE: 251769 -3960.57 40.5854 79.4083 -8.33463 -4178.63 78.8229 116.235 21.5185 -4478.62 ENERGY: 251769 3624.1264 5349.7915 4893.3741 48.4826 -136855.7492 1940.0423 400.0596 0.0000 0.0000 -120599.8727 0.0000 -120599.8727 -120599.8727 0.0000 -4144.3809 -4205.9408 533610.0000 -4144.3809 -4205.9408 BRACKET: 1.61217e-09 9.04834e-05 138.775 139.18 139.226 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 27.5235 PRESSURE: 251770 -3914.68 44.1113 74.7687 5.56431 -4147.78 88.6822 133.718 29.8014 -4434.77 GPRESSURE: 251770 -3911.72 34.5794 78.9144 -12.5484 -4161.52 87.2426 114.479 29.4959 -4474.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251770 3614.5628 5357.0628 4892.5656 48.8059 -136999.8733 1981.8774 400.0129 0.0000 0.0000 -120704.9859 0.0000 -120704.9859 -120704.9859 0.0000 -4165.7443 -4182.4754 533610.0000 -4165.7443 -4182.4754 PRESSURE: 251771 -3931.39 39.6609 78.1169 3.0247 -4189.56 90.1426 136.214 31.4913 -4499.52 GPRESSURE: 251771 -3863.92 29.1292 78.9229 -16.1342 -4144.9 95.4708 113.22 37.2631 -4469.23 ENERGY: 251771 3647.4438 5373.0984 4892.4369 49.3000 -137147.0439 2028.5249 400.0171 0.0000 0.0000 -120756.2228 0.0000 -120756.2228 -120756.2228 0.0000 -4206.8241 -4159.3504 533610.0000 -4206.8241 -4159.3504 PRESSURE: 251772 -4025.42 33.8285 85.991 1.01374 -4332.67 93.7623 142.385 35.5701 -4685.55 GPRESSURE: 251772 -3771.12 19.9365 80.4165 -21.3657 -4112.84 111.267 112.15 52.0804 -4457.29 ENERGY: 251772 3841.3380 5431.4826 4894.2101 50.7974 -137450.5389 2136.8668 400.1780 0.0000 0.0000 -120695.6660 0.0000 -120695.6660 -120695.6660 0.0000 -4347.8800 -4113.7511 533610.0000 -4347.8800 -4113.7511 BRACKET: 0.00143889 60.5569 -163182 -50597.9 177433 PRESSURE: 251773 -3945.35 38.0117 79.7185 2.22552 -4214.54 90.8679 137.437 32.3188 -4534.38 GPRESSURE: 251773 -3842.98 26.8809 79.0725 -17.5278 -4137.65 99.0639 112.802 40.645 -4466.82 ENERGY: 251773 3675.7556 5383.0501 4892.5977 49.5745 -137213.5049 2050.8633 400.0353 0.0000 0.0000 -120761.6283 0.0000 -120761.6283 -120761.6283 0.0000 -4231.4244 -4149.1505 533610.0000 -4231.4244 -4149.1505 BRACKET: 0.000959263 65.9623 -50597.9 -254.339 177433 PRESSURE: 251774 -3951.18 37.4832 80.2993 1.9942 -4224.2 91.13 137.885 32.6166 -4547.45 GPRESSURE: 251774 -3835.71 26.1216 79.1503 -17.9843 -4135.13 100.307 112.681 41.8138 -4465.95 ENERGY: 251774 3687.6445 5386.9380 4892.6855 49.6784 -137236.8811 2058.9054 400.0440 0.0000 0.0000 -120760.9853 0.0000 -120760.9853 -120760.9853 0.0000 -4240.9427 -4145.5990 533610.0000 -4240.9427 -4145.5990 BRACKET: 0.000287979 5.40545 -50597.9 -254.339 17387.1 PRESSURE: 251775 -3945.91 37.9568 79.7762 2.20038 -4215.48 90.8933 137.481 32.3477 -4535.66 GPRESSURE: 251775 -3842.26 26.8033 79.08 -17.575 -4137.4 99.1879 112.789 40.7616 -4466.73 ENERGY: 251775 3676.8980 5383.4294 4892.6058 49.5847 -137215.8375 2051.6621 400.0361 0.0000 0.0000 -120761.6215 0.0000 -120761.6215 -120761.6215 0.0000 -4232.3533 -4148.7937 533610.0000 -4232.3533 -4148.7937 BRACKET: 0.000220851 5.40545 -50597.9 -254.339 1508.68 PRESSURE: 251776 -3945.41 38.0056 79.7248 2.22273 -4214.64 90.8706 137.442 32.3218 -4534.52 GPRESSURE: 251776 -3842.91 26.8724 79.0733 -17.533 -4137.62 99.0772 112.801 40.6576 -4466.81 ENERGY: 251776 3675.8795 5383.0913 4892.5986 49.5756 -137213.7591 2050.9503 400.0354 0.0000 0.0000 -120761.6284 0.0000 -120761.6284 -120761.6284 0.0000 -4231.5256 -4149.1120 533610.0000 -4231.5256 -4149.1120 BRACKET: 7.45871e-06 0.00693145 -254.339 -62.3798 1508.68 PRESSURE: 251777 -3945.46 38.0012 79.7303 2.22092 -4214.73 90.8729 137.446 32.3244 -4534.63 GPRESSURE: 251777 -3842.84 26.866 79.0743 -17.5367 -4137.6 99.0883 112.8 40.668 -4466.8 ENERGY: 251777 3675.9810 5383.1251 4892.5993 49.5765 -137213.9670 2051.0214 400.0355 0.0000 0.0000 -120761.6283 0.0000 -120761.6283 -120761.6283 0.0000 -4231.6082 -4149.0801 533610.0000 -4231.6082 -4149.0801 BRACKET: 1.47687e-06 0.00011811 -254.339 -62.3798 94.7141 PRESSURE: 251778 -3945.42 38.0048 79.7258 2.22239 -4214.66 90.8709 137.442 32.3222 -4534.54 GPRESSURE: 251778 -3842.89 26.8713 79.0735 -17.5337 -4137.62 99.0791 112.8 40.6594 -4466.81 ENERGY: 251778 3675.8974 5383.0973 4892.5987 49.5758 -137213.7959 2050.9628 400.0354 0.0000 0.0000 -120761.6285 0.0000 -120761.6285 -120761.6285 0.0000 -4231.5402 -4149.1064 533610.0000 -4231.5402 -4149.1064 BRACKET: 6.64649e-07 0.000199355 -62.3798 -34.6531 94.7141 PRESSURE: 251779 -3945.43 38.0047 79.7263 2.22248 -4214.66 90.8713 137.443 32.3226 -4534.55 GPRESSURE: 251779 -3842.89 26.871 79.0737 -17.5338 -4137.62 99.0802 112.8 40.6604 -4466.81 ENERGY: 251779 3675.9057 5383.1001 4892.5988 49.5759 -137213.8129 2050.9687 400.0354 0.0000 0.0000 -120761.6284 0.0000 -120761.6284 -120761.6284 0.0000 -4231.5468 -4149.1036 533610.0000 -4231.5468 -4149.1036 BRACKET: 1.72041e-07 0.000177842 -62.3798 -34.6531 -21.7122 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 28.4896 PRESSURE: 251780 -4030.98 38.275 79.8468 4.4444 -4302.86 95.1377 136.661 36.7729 -4596 GPRESSURE: 251780 -3875.61 31.3483 81.415 -10.6379 -4164.14 101.69 115.387 43.8395 -4465.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251780 3682.1093 5394.2357 4892.1754 49.3980 -137388.4306 2102.4180 400.0176 0.0000 0.0000 -120868.0767 0.0000 -120868.0767 -120868.0767 0.0000 -4309.9484 -4168.4497 533610.0000 -4309.9484 -4168.4497 PRESSURE: 251781 -4136.28 39.3701 80.3492 7.4911 -4411.23 99.3907 136.261 41.2097 -4675.94 GPRESSURE: 251781 -3908.93 36.3909 84.1544 -3.15998 -4191.37 104.086 118.385 46.7967 -4463.53 ENERGY: 251781 3727.0728 5412.9508 4892.0064 49.3169 -137566.3088 2158.6039 400.0487 0.0000 0.0000 -120926.3094 0.0000 -120926.3094 -120926.3094 0.0000 -4407.8185 -4187.9435 533610.0000 -4407.8185 -4187.9435 PRESSURE: 251782 -4405.59 43.8927 82.4664 15.917 -4688.07 107.931 136.574 50.1179 -4891 GPRESSURE: 251782 -3976.78 48.2351 90.7553 13.6158 -4247.45 108.25 125.537 52.0677 -4456.17 ENERGY: 251782 3934.8087 5473.1743 4892.4066 49.4451 -137931.7471 2286.0177 400.2577 0.0000 0.0000 -120895.6371 0.0000 -120895.6371 -120895.6371 0.0000 -4661.5540 -4226.8018 533610.0000 -4661.5540 -4226.8018 BRACKET: 0.00137366 58.2327 -180109 -74225.1 142192 PRESSURE: 251783 -4220.27 40.5823 80.911 10.0481 -4497.59 102.316 136.202 44.2622 -4741.74 GPRESSURE: 251783 -3932.17 40.1988 86.2613 2.33738 -4210.48 105.607 120.678 48.7007 -4461.52 ENERGY: 251783 3780.7892 5430.2631 4892.0349 49.3172 -137690.7628 2200.1814 400.0986 0.0000 0.0000 -120938.0785 0.0000 -120938.0785 -120938.0785 0.0000 -4486.5338 -4201.3894 533610.0000 -4486.5338 -4201.3894 BRACKET: 0.000915773 42.4414 -74225.1 -449.026 142192 PRESSURE: 251784 -4237.3 40.8596 81.0335 10.5813 -4515.09 102.873 136.206 44.8432 -4755.25 GPRESSURE: 251784 -3936.61 40.96 86.6782 3.42118 -4214.14 105.885 121.131 49.0508 -4461.07 ENERGY: 251784 3793.1228 5433.9652 4892.0535 49.3225 -137714.6083 2208.3628 400.1107 0.0000 0.0000 -120937.6709 0.0000 -120937.6709 -120937.6709 0.0000 -4502.5431 -4203.9395 533610.0000 -4502.5431 -4203.9395 BRACKET: 0.00037554 11.7691 -74225.1 -449.026 13673.1 PRESSURE: 251785 -4221.96 40.611 80.9235 10.1024 -4499.32 102.372 136.202 44.3204 -4743.08 GPRESSURE: 251785 -3932.61 40.2763 86.3034 2.44685 -4210.85 105.635 120.724 48.7359 -4461.47 ENERGY: 251785 3781.9920 5430.6274 4892.0366 49.3177 -137693.1446 2200.9956 400.0998 0.0000 0.0000 -120938.0757 0.0000 -120938.0757 -120938.0757 0.0000 -4488.1196 -4201.6442 533610.0000 -4488.1196 -4201.6442 BRACKET: 0.000321517 11.7691 -74225.1 -449.026 961.89 PRESSURE: 251786 -4220.68 40.5898 80.9142 10.0618 -4498.01 102.33 136.202 44.2763 -4742.07 GPRESSURE: 251786 -3932.28 40.2182 86.2717 2.36448 -4210.57 105.614 120.69 48.7092 -4461.51 ENERGY: 251786 3781.0801 5430.3513 4892.0353 49.3173 -137691.3403 2200.3786 400.0989 0.0000 0.0000 -120938.0787 0.0000 -120938.0787 -120938.0787 0.0000 -4486.9181 -4201.4514 533610.0000 -4486.9181 -4201.4514 BRACKET: 6.00259e-06 0.00307082 -449.026 -107.064 961.89 PRESSURE: 251787 -4220.81 40.592 80.9151 10.066 -4498.14 102.334 136.202 44.2803 -4742.17 GPRESSURE: 251787 -3932.31 40.224 86.2748 2.37278 -4210.6 105.615 120.693 48.7115 -4461.5 ENERGY: 251787 3781.1711 5430.3788 4892.0354 49.3174 -137691.5215 2200.4403 400.0990 0.0000 0.0000 -120938.0794 0.0000 -120938.0794 -120938.0794 0.0000 -4487.0388 -4201.4713 533610.0000 -4487.0388 -4201.4713 BRACKET: 4.54754e-06 0.00378195 -107.064 -0.18236 961.89 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 33.149 PRESSURE: 251788 -4121.19 37.2934 79.7354 8.92337 -4418.08 98.1662 134.017 40.2445 -4667.22 GPRESSURE: 251788 -3888.85 34.9913 82.7975 1.27163 -4184.02 100.216 117.295 43.7629 -4452.38 ENERGY: 251788 3742.7652 5425.2423 4890.2661 48.5480 -137819.8651 2262.7155 400.1252 0.0000 0.0000 -121050.2028 0.0000 -121050.2028 -121050.2028 0.0000 -4402.1627 -4175.0835 533610.0000 -4402.1627 -4175.0835 PRESSURE: 251789 -4043.36 34.739 78.6486 8.52496 -4360.99 93.9996 131.924 36.2099 -4613.4 GPRESSURE: 251789 -3845.45 30.2152 79.6426 0.679466 -4158.12 94.7413 114.203 38.7259 -4442.07 ENERGY: 251789 3744.9306 5428.7300 4888.7847 47.9013 -137951.6175 2330.6140 400.2031 0.0000 0.0000 -121110.4538 0.0000 -121110.4538 -121110.4538 0.0000 -4339.2509 -4148.5502 533610.0000 -4339.2509 -4148.5502 PRESSURE: 251790 -3952.34 31.6683 76.8371 9.7663 -4315.18 85.7116 128.101 28.1856 -4568.79 GPRESSURE: 251790 -3758.1 22.069 74.3861 1.05741 -4107.78 83.5229 109.012 28.3391 -4417.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251790 3871.9401 5461.5086 4886.7017 46.9767 -138225.2235 2484.3386 400.5139 0.0000 0.0000 -121073.2439 0.0000 -121073.2439 -121073.2439 0.0000 -4278.7714 -4094.3366 533610.0000 -4278.7714 -4094.3366 BRACKET: 0.00124898 60.2511 -207293 -82221.4 172583 PRESSURE: 251791 -4004.48 33.4649 78.0025 8.64766 -4336.2 91.298 130.626 33.5937 -4589.76 GPRESSURE: 251791 -3817.29 27.3756 77.779 0.577997 -4141.64 91.141 112.368 35.4016 -4434.66 ENERGY: 251791 3768.0763 5435.5837 4887.9806 47.5478 -138038.7781 2377.7260 400.2811 0.0000 0.0000 -121121.5826 0.0000 -121121.5826 -121121.5826 0.0000 -4310.1491 -4131.1976 533610.0000 -4310.1491 -4131.1976 BRACKET: 0.000832657 48.3387 -82221.4 -483.397 172583 PRESSURE: 251792 -3997.51 33.2386 77.8767 8.71287 -4332.24 90.7357 130.364 33.0492 -4585.94 GPRESSURE: 251792 -3811.4 26.8119 77.4114 0.588614 -4138.23 90.3853 112.006 34.7025 -4433.04 ENERGY: 251792 3775.0728 5437.4692 4887.8283 47.4805 -138057.1476 2387.8767 400.3002 0.0000 0.0000 -121121.1199 0.0000 -121121.1199 -121121.1199 0.0000 -4305.2286 -4127.5553 533610.0000 -4305.2286 -4127.5553 BRACKET: 0.000326021 11.1288 -82221.4 -483.397 16661.5 PRESSURE: 251793 -4003.77 33.442 77.9905 8.65393 -4335.79 91.2418 130.601 33.5393 -4589.36 GPRESSURE: 251793 -3816.7 27.3191 77.7428 0.578972 -4141.3 91.0655 112.333 35.3317 -4434.5 ENERGY: 251793 3768.7422 5435.7651 4887.9651 47.5410 -138040.6096 2378.7361 400.2830 0.0000 0.0000 -121121.5771 0.0000 -121121.5771 -121121.5771 0.0000 -4309.6368 -4130.8313 533610.0000 -4309.6368 -4130.8313 BRACKET: 0.000275357 11.1288 -82221.4 -483.397 1229.66 PRESSURE: 251794 -4004.36 33.4612 78.0006 8.64879 -4336.14 91.2886 130.622 33.5846 -4589.69 GPRESSURE: 251794 -3817.19 27.3664 77.7731 0.578295 -4141.59 91.1283 112.362 35.3899 -4434.64 ENERGY: 251794 3768.1863 5435.6137 4887.9780 47.5467 -138039.0827 2377.8936 400.2815 0.0000 0.0000 -121121.5830 0.0000 -121121.5830 -121121.5830 0.0000 -4310.0645 -4131.1375 533610.0000 -4310.0645 -4131.1375 BRACKET: 5.62928e-06 0.00593196 -483.397 -199.143 1229.66 PRESSURE: 251795 -4004.3 33.4596 77.9994 8.64965 -4336.1 91.2842 130.62 33.5804 -4589.66 GPRESSURE: 251795 -3817.14 27.362 77.7699 0.578718 -4141.56 91.1224 112.359 35.3843 -4434.62 ENERGY: 251795 3768.2416 5435.6288 4887.9767 47.5461 -138039.2353 2377.9778 400.2816 0.0000 0.0000 -121121.5827 0.0000 -121121.5827 -121121.5827 0.0000 -4310.0215 -4131.1068 533610.0000 -4310.0215 -4131.1068 BRACKET: 1.40376e-06 0.000455008 -483.397 -199.143 -56.284 PRESSURE: 251796 -4004.36 33.461 78.0005 8.64884 -4336.13 91.2881 130.622 33.5841 -4589.69 GPRESSURE: 251796 -3817.18 27.3659 77.7728 0.578295 -4141.58 91.1277 112.362 35.3893 -4434.64 ENERGY: 251796 3768.1921 5435.6153 4887.9779 47.5466 -138039.0989 2377.9025 400.2815 0.0000 0.0000 -121121.5831 0.0000 -121121.5831 -121121.5831 0.0000 -4310.0600 -4131.1343 533610.0000 -4310.0600 -4131.1343 BRACKET: 4.69503e-07 0.000443812 -199.143 -184.084 -56.284 PRESSURE: 251797 -4004.35 33.4607 78.0002 8.64882 -4336.13 91.2877 130.622 33.5838 -4589.69 GPRESSURE: 251797 -3817.18 27.3654 77.7724 0.578221 -4141.58 91.1271 112.362 35.3888 -4434.63 ENERGY: 251797 3768.1971 5435.6166 4887.9778 47.5466 -138039.1124 2377.9100 400.2815 0.0000 0.0000 -121121.5829 0.0000 -121121.5829 -121121.5829 0.0000 -4310.0561 -4131.1315 533610.0000 -4310.0561 -4131.1315 BRACKET: 9.14875e-08 0.000209499 -199.143 -184.084 -171.305 PRESSURE: 251798 -4004.36 33.4609 78.0005 8.64885 -4336.13 91.2881 130.622 33.5841 -4589.69 GPRESSURE: 251798 -3817.18 27.3659 77.7728 0.578307 -4141.58 91.1276 112.362 35.3892 -4434.64 ENERGY: 251798 3768.1926 5435.6154 4887.9779 47.5466 -138039.1002 2377.9032 400.2815 0.0000 0.0000 -121121.5831 0.0000 -121121.5831 -121121.5831 0.0000 -4310.0596 -4131.1340 533610.0000 -4310.0596 -4131.1340 BRACKET: 5.36859e-08 9.37715e-05 -199.143 -184.084 -182.806 PRESSURE: 251799 -4004.36 33.461 78.0005 8.64884 -4336.13 91.2881 117.452 35.4509 -4654.97 GPRESSURE: 251799 -3817.18 27.3659 77.7728 0.578307 -4141.58 91.1277 99.1758 37.2568 -4499.95 ENERGY: 251799 3768.1922 5435.6153 4887.9779 47.5466 -138039.0990 2377.9025 400.2815 0.0000 0.0000 -121121.5831 0.0000 -121121.5831 -121121.5831 0.0000 -4331.8206 -4152.9060 533610.0000 -4331.8206 -4152.9060 BRACKET: 4.99058e-08 9.37715e-05 -199.143 -184.084 -71.977 TCL: membrane dimensions at step 800: {17.1127685025 -17.3505605841} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4660 4669 4726 4747 4768 4828 4840 4882 4900 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5908 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10074 10077 10161 10185 10200 10275 10293 10326 10347 10401 10416 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 15015 15024 15027 15030 15042 15060 15138 15204 15216 15294 15330 15345 15414 15492 15507 15555 15633 15636 15693 15726 15804 16110 18949 18952 18979 18991 19003 19015 19018 19051 19075 19114 19117 19126 19129 19132 19222 19261 19360 19375 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 32708 32792 32819 34633 34717 34744 34795 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4591 4603 4654 4681 4696 4702 4717 4738 4741 4750 4771 4777 4786 4807 4819 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5254 5311 5395 5434 5548 5632 9855 9864 9867 9876 9891 9894 9906 9909 9912 9930 10011 10023 10026 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10617 10653 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15093 15129 15168 15180 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 18997 19021 19090 19141 19156 19165 19168 19177 19201 19204 19216 19234 19240 19249 19288 19291 19357 19399 19411 19477 19516 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34741 34819 36567 36588 36615 36651 36657 36660 36666 36744 TCL: Reassign waters to push at step: 800 PRESSURE: 251800 -4004.36 33.461 78.0005 8.64884 -4336.13 91.2881 117.452 35.4509 -4654.97 GPRESSURE: 251800 -3817.18 27.3659 77.7728 0.578309 -4141.58 91.1277 99.1758 37.2568 -4499.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251800 3768.1921 5435.6153 4887.9779 47.5466 -138039.0989 2377.9025 400.2815 0.0000 0.0000 -121121.5831 0.0000 -121121.5831 -121121.5831 0.0000 -4331.8206 -4152.9060 533610.0000 -4331.8206 -4152.9060 BRACKET: 4.20017e-10 8.73355e-05 -184.084 -72.0904 -71.977 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 31.9952 PRESSURE: 251801 -3870.57 35.5343 81.5299 12.893 -4202.03 95.8566 132.347 37.5303 -4442.48 GPRESSURE: 251801 -3780.53 27.0256 79.7989 5.98972 -4114.64 95.07 110.868 38.7806 -4395.05 ENERGY: 251801 3702.9643 5424.2146 4886.6864 47.1839 -138131.1794 2443.3344 400.4160 0.0000 0.0000 -121226.3798 0.0000 -121226.3798 -121226.3798 0.0000 -4171.6930 -4096.7405 533610.0000 -4171.6930 -4096.7405 PRESSURE: 251802 -3758.17 38.5611 85.4294 18.0906 -4090.24 100.819 135.234 42.5314 -4315.48 GPRESSURE: 251802 -3744.08 27.0726 82.1358 11.8613 -4088.3 99.091 110.477 42.9147 -4353.71 ENERGY: 251802 3681.7292 5422.9719 4886.0210 46.9975 -138226.2851 2514.3531 400.6065 0.0000 0.0000 -121273.6059 0.0000 -121273.6059 -121273.6059 0.0000 -4054.6308 -4062.0286 533610.0000 -4054.6308 -4062.0286 PRESSURE: 251803 -3596.7 47.2286 94.2861 31.0998 -3932.95 111.995 142.066 53.7842 -4125.71 GPRESSURE: 251803 -3670.93 28.3146 87.6946 24.9812 -4036.71 107.35 110.566 51.4318 -4269.15 ENERGY: 251803 3769.9540 5451.3044 4886.6266 47.1385 -138425.3790 2674.0922 401.1553 0.0000 0.0000 -121195.1081 0.0000 -121195.1081 -121195.1081 0.0000 -3885.1213 -3992.2628 533610.0000 -3885.1213 -3992.2628 BRACKET: 0.0012532 78.4978 -182026 -44256.6 232397 PRESSURE: 251804 -3726.65 39.7194 86.7587 19.944 -4059.14 102.492 136.239 44.2159 -4279.34 GPRESSURE: 251804 -3732.4 27.1664 82.9526 13.8355 -4079.96 100.391 110.418 44.2525 -4340.36 ENERGY: 251804 3684.1647 5424.7344 4885.9428 46.9744 -138257.3621 2538.3114 400.6793 0.0000 0.0000 -121276.5551 0.0000 -121276.5551 -121276.5551 0.0000 -4021.7117 -4050.9051 533610.0000 -4021.7117 -4050.9051 BRACKET: 0.00083547 81.447 -44256.6 -119.91 232397 PRESSURE: 251805 -3711 40.3626 87.4661 20.9519 -4043.73 103.387 136.777 45.1174 -4261.27 GPRESSURE: 251805 -3726.28 27.2317 83.389 14.8902 -4075.6 101.076 110.395 44.9587 -4333.34 ENERGY: 251805 3687.2279 5426.0799 4885.9283 46.9693 -138273.7968 2551.1209 400.7198 0.0000 0.0000 -121275.7506 0.0000 -121275.7506 -121275.7506 0.0000 -4005.3353 -4045.0750 533610.0000 -4005.3353 -4045.0750 BRACKET: 0.000203932 2.94916 -44256.6 -119.91 23048.3 PRESSURE: 251806 -3725.06 39.7821 86.8282 20.0432 -4057.57 102.581 136.292 44.3056 -4277.51 GPRESSURE: 251806 -3731.78 27.1721 82.9951 13.9399 -4079.52 100.459 110.415 44.3231 -4339.66 ENERGY: 251806 3684.4157 5424.8559 4885.9406 46.9737 -138259.0003 2539.5848 400.6833 0.0000 0.0000 -121276.5463 0.0000 -121276.5463 -121276.5463 0.0000 -4020.0453 -4050.3207 533610.0000 -4020.0453 -4050.3207 BRACKET: 0.000140778 2.94916 -44256.6 -119.91 2196.41 PRESSURE: 251807 -3726.49 39.7257 86.7658 19.9539 -4058.98 102.5 136.245 44.2249 -4279.16 GPRESSURE: 251807 -3732.33 27.167 82.957 13.846 -4079.91 100.398 110.418 44.2596 -4340.29 ENERGY: 251807 3684.1892 5424.7464 4885.9426 46.9743 -138257.5260 2538.4386 400.6797 0.0000 0.0000 -121276.5550 0.0000 -121276.5550 -121276.5550 0.0000 -4021.5448 -4050.8467 533610.0000 -4021.5448 -4050.8467 BRACKET: 0.000134463 2.94916 -44256.6 -119.91 111.722 PRESSURE: 251808 -3726.58 39.722 86.762 19.9483 -4059.07 102.496 136.242 44.22 -4279.26 GPRESSURE: 251808 -3732.37 27.1664 82.9547 13.84 -4079.94 100.394 110.418 44.2558 -4340.33 ENERGY: 251808 3684.1759 5424.7399 4885.9427 46.9744 -138257.4368 2538.3697 400.6795 0.0000 0.0000 -121276.5546 0.0000 -121276.5546 -121276.5546 0.0000 -4021.6349 -4050.8780 533610.0000 -4021.6349 -4050.8780 BRACKET: 0.000134083 2.94916 -44256.6 -119.91 -13.7685 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 24.1876 PRESSURE: 251809 -3666.65 39.2942 87.0761 21.4369 -4003.21 106.294 135.647 47.9678 -4251.81 GPRESSURE: 251809 -3694.39 29.698 86.0031 20.4493 -4042.16 101.603 112.603 45.5374 -4308.34 ENERGY: 251809 3662.4876 5423.7052 4885.6164 47.1165 -138385.3040 2596.0916 400.8439 0.0000 0.0000 -121369.4429 0.0000 -121369.4429 -121369.4429 0.0000 -3973.8881 -4014.9646 533610.0000 -3973.8881 -4014.9646 PRESSURE: 251810 -3622.5 38.9638 87.3522 23.0229 -3963.31 110.254 135.015 51.8765 -4240.32 GPRESSURE: 251810 -3656.06 32.4154 89.0872 27.2515 -4004.24 102.801 114.847 46.7996 -4275.71 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251810 3672.5845 5428.7260 4885.7017 47.3793 -138515.4174 2657.7642 401.0494 0.0000 0.0000 -121422.2124 0.0000 -121422.2124 -121422.2124 0.0000 -3942.0435 -3978.6695 533610.0000 -3942.0435 -3978.6695 PRESSURE: 251811 -3581.2 38.3893 87.735 26.2813 -3931.1 118.674 133.581 60.1948 -4265.01 GPRESSURE: 251811 -3577.96 38.3535 95.2924 41.3743 -3927.64 105.156 119.445 49.2732 -4208.11 ENERGY: 251811 3787.9957 5456.9625 4887.0728 48.2651 -138782.3343 2793.5377 401.5834 0.0000 0.0000 -121406.9172 0.0000 -121406.9172 -121406.9172 0.0000 -3925.7724 -3904.5705 533610.0000 -3925.7724 -3904.5705 BRACKET: 0.0014012 52.7695 -156031 -70075.6 103043 PRESSURE: 251812 -3598.24 38.7245 87.5288 24.3371 -3942.66 113.587 134.455 55.1684 -4242.7 GPRESSURE: 251812 -3624.68 34.7375 91.591 32.8889 -3973.37 103.765 116.688 47.812 -4248.73 ENERGY: 251812 3704.0526 5437.2435 4886.0673 47.6806 -138622.5429 2710.7517 401.2460 0.0000 0.0000 -121435.5012 0.0000 -121435.5012 -121435.5012 0.0000 -3927.8663 -3948.9233 533610.0000 -3927.8663 -3948.9233 BRACKET: 0.000934132 28.5841 -70075.6 -168.966 103043 PRESSURE: 251813 -3595.55 38.6895 87.5525 24.53 -3940.5 114.083 134.371 55.6576 -4243.93 GPRESSURE: 251813 -3620.05 35.0867 91.9595 33.7251 -3968.82 103.902 116.961 47.9565 -4244.72 ENERGY: 251813 3710.4241 5438.8286 4886.1430 47.7314 -138638.3838 2718.7576 401.2771 0.0000 0.0000 -121435.2220 0.0000 -121435.2220 -121435.2220 0.0000 -3926.6580 -3944.5287 533610.0000 -3926.6580 -3944.5287 BRACKET: 0.000434156 13.2888 -70075.6 -168.966 10113.6 PRESSURE: 251814 -3597.96 38.7207 87.5304 24.356 -3942.43 113.638 134.446 55.2189 -4242.81 GPRESSURE: 251814 -3624.22 34.772 91.627 32.9721 -3972.91 103.78 116.714 47.8282 -4248.33 ENERGY: 251814 3704.6696 5437.3981 4886.0746 47.6856 -138624.1262 2711.5496 401.2491 0.0000 0.0000 -121435.4996 0.0000 -121435.4996 -121435.4996 0.0000 -3927.7360 -3948.4849 533610.0000 -3927.7360 -3948.4849 BRACKET: 0.000384158 13.2888 -70075.6 -168.966 858.949 PRESSURE: 251815 -3598.19 38.7237 87.5292 24.3404 -3942.62 113.596 134.454 55.1774 -4242.72 GPRESSURE: 251815 -3624.59 34.7437 91.5975 32.9039 -3973.28 103.767 116.693 47.8149 -4248.65 ENERGY: 251815 3704.1637 5437.2714 4886.0686 47.6815 -138622.8289 2710.8957 401.2466 0.0000 0.0000 -121435.5013 0.0000 -121435.5013 -121435.5013 0.0000 -3927.8426 -3948.8442 533610.0000 -3927.8426 -3948.8442 BRACKET: 5.5553e-06 0.00176233 -168.966 16.6823 858.949 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 25.4775 PRESSURE: 251816 -3641.18 34.3144 83.3651 21.8986 -3992.3 120.053 129.337 61.4949 -4288.01 GPRESSURE: 251816 -3620.73 27.5214 86.0926 31.1977 -3982.42 109.912 113.448 54.2388 -4251.37 ENERGY: 251816 3717.7949 5438.1057 4884.6740 47.8792 -138793.8506 2776.2230 401.4160 0.0000 0.0000 -121527.7579 0.0000 -121527.7579 -121527.7579 0.0000 -3973.8306 -3951.5034 533610.0000 -3973.8306 -3951.5034 PRESSURE: 251817 -3700.37 30.0526 79.2764 19.6043 -4058.59 127.032 124.296 68.3348 -4348.89 GPRESSURE: 251817 -3617.32 20.5721 80.7794 29.7757 -3991.97 116.181 110.408 60.8045 -4253.45 ENERGY: 251817 3762.6499 5445.0651 4883.4725 48.1929 -138967.2236 2845.5142 401.6247 0.0000 0.0000 -121580.7043 0.0000 -121580.7043 -121580.7043 0.0000 -4035.9499 -3954.2491 533610.0000 -4035.9499 -3954.2491 PRESSURE: 251818 -3866.82 21.8007 71.3293 15.2874 -4240.62 142.613 114.444 83.6379 -4517.2 GPRESSURE: 251818 -3611.25 7.45817 70.7485 27.7448 -4011.92 129.143 104.965 74.419 -4255.31 ENERGY: 251818 3947.2908 5477.3777 4881.6602 49.1793 -139320.8507 2996.6077 402.1602 0.0000 0.0000 -121566.5749 0.0000 -121566.5749 -121566.5749 0.0000 -4208.2112 -3959.4932 533610.0000 -4208.2112 -3959.4932 BRACKET: 0.00131687 52.9465 -165632 -75539.1 108511 PRESSURE: 251819 -3761.21 26.6073 75.9703 17.7809 -4125.66 133.192 120.205 74.3801 -4410.77 GPRESSURE: 251819 -3614.72 15.0303 76.5543 28.7977 -4000.1 121.455 108.068 66.3369 -4254.62 ENERGY: 251819 3823.3099 5455.4098 4882.6291 48.5407 -139111.8723 2905.7230 401.8264 0.0000 0.0000 -121594.4335 0.0000 -121594.4335 -121594.4335 0.0000 -4099.2139 -3956.4803 533610.0000 -4099.2139 -3956.4803 BRACKET: 0.000877912 27.8587 -75539.1 -376.044 108511 PRESSURE: 251820 -3770.78 26.1217 75.4974 17.5266 -4136.14 134.102 119.62 75.2741 -4420.45 GPRESSURE: 251820 -3614.36 14.2554 75.957 28.6741 -4001.27 122.217 107.74 67.1369 -4254.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251820 3833.7173 5457.2246 4882.5198 48.5969 -139132.6274 2914.5426 401.8573 0.0000 0.0000 -121594.1689 0.0000 -121594.1689 -121594.1689 0.0000 -4109.1210 -3956.7919 533610.0000 -4109.1210 -3956.7919 BRACKET: 0.000413464 13.7292 -75539.1 -376.044 10418.1 PRESSURE: 251821 -3762.16 26.558 75.9228 17.7547 -4126.7 133.282 120.146 74.4683 -4411.72 GPRESSURE: 251821 -3614.68 14.9519 76.4943 28.7844 -4000.22 121.53 108.035 66.4161 -4254.63 ENERGY: 251821 3824.3308 5455.5874 4882.6181 48.5462 -139113.9454 2906.6023 401.8294 0.0000 0.0000 -121594.4311 0.0000 -121594.4311 -121594.4311 0.0000 -4100.1938 -3956.5107 533610.0000 -4100.1938 -3956.5107 BRACKET: 0.000367019 13.7292 -75539.1 -376.044 702.454 PRESSURE: 251822 -3761.42 26.5961 75.9589 17.7749 -4125.9 133.212 120.191 74.3999 -4410.98 GPRESSURE: 251822 -3614.71 15.0126 76.5401 28.7945 -4000.13 121.472 108.06 66.3548 -4254.62 ENERGY: 251822 3823.5382 5455.4495 4882.6267 48.5419 -139112.3375 2905.9199 401.8271 0.0000 0.0000 -121594.4342 0.0000 -121594.4342 -121594.4342 0.0000 -4099.4339 -3956.4877 533610.0000 -4099.4339 -3956.4877 BRACKET: 5.16054e-06 0.00308789 -376.044 -134.44 702.454 PRESSURE: 251823 -3761.5 26.5922 75.9552 17.7728 -4125.98 133.219 120.186 74.4069 -4411.06 GPRESSURE: 251823 -3614.71 15.0065 76.5354 28.7934 -4000.14 121.478 108.057 66.3611 -4254.62 ENERGY: 251823 3823.6173 5455.4633 4882.6258 48.5423 -139112.4981 2905.9882 401.8273 0.0000 0.0000 -121594.4339 0.0000 -121594.4339 -121594.4339 0.0000 -4099.5097 -3956.4900 533610.0000 -4099.5097 -3956.4900 BRACKET: 1.55657e-06 0.000697448 -376.044 -134.44 -50.7563 PRESSURE: 251824 -3761.43 26.5957 75.9585 17.7747 -4125.91 133.213 120.19 74.4006 -4410.99 GPRESSURE: 251824 -3614.71 15.012 76.5397 28.7944 -4000.13 121.472 108.059 66.3554 -4254.62 ENERGY: 251824 3823.5461 5455.4509 4882.6266 48.5419 -139112.3535 2905.9268 401.8271 0.0000 0.0000 -121594.4342 0.0000 -121594.4342 -121594.4342 0.0000 -4099.4415 -3956.4880 533610.0000 -4099.4415 -3956.4880 BRACKET: 1.19618e-06 0.000697448 -376.044 -134.44 -126.07 PRESSURE: 251825 -3761.42 26.596 75.9589 17.7749 -4125.9 133.212 120.191 74.4 -4410.98 GPRESSURE: 251825 -3614.71 15.0125 76.5401 28.7945 -4000.13 121.472 108.06 66.3548 -4254.62 ENERGY: 251825 3823.5390 5455.4496 4882.6266 48.5419 -139112.3391 2905.9206 401.8271 0.0000 0.0000 -121594.4342 0.0000 -121594.4342 -121594.4342 0.0000 -4099.4346 -3956.4878 533610.0000 -4099.4346 -3956.4878 BRACKET: 1.16014e-06 0.000697448 -376.044 -134.44 -133.603 PRESSURE: 251826 -3761.42 26.5961 75.9589 17.7749 -4125.9 133.212 120.191 74.3999 -4410.98 GPRESSURE: 251826 -3614.71 15.0126 76.5402 28.7945 -4000.13 121.472 108.06 66.3548 -4254.62 ENERGY: 251826 3823.5383 5455.4495 4882.6267 48.5419 -139112.3376 2905.9200 401.8271 0.0000 0.0000 -121594.4342 0.0000 -121594.4342 -121594.4342 0.0000 -4099.4339 -3956.4877 533610.0000 -4099.4339 -3956.4877 BRACKET: 1.15653e-06 0.000697448 -376.044 -134.44 -134.356 PRESSURE: 251827 -3761.42 26.5961 75.9589 17.7749 -4125.9 133.212 120.191 74.3999 -4410.98 GPRESSURE: 251827 -3614.71 15.0126 76.5402 28.7945 -4000.13 121.472 108.06 66.3548 -4254.62 ENERGY: 251827 3823.5382 5455.4495 4882.6267 48.5419 -139112.3375 2905.9199 401.8271 0.0000 0.0000 -121594.4342 0.0000 -121594.4342 -121594.4342 0.0000 -4099.4339 -3956.4877 533610.0000 -4099.4339 -3956.4877 BRACKET: 1.15617e-06 0.000697448 -376.044 -134.44 -134.434 PRESSURE: 251828 -3761.42 26.5961 75.9589 17.7749 -4125.9 133.212 120.191 74.3999 -4410.98 GPRESSURE: 251828 -3614.71 15.0126 76.5402 28.7945 -4000.13 121.472 108.06 66.3548 -4254.62 ENERGY: 251828 3823.5382 5455.4495 4882.6267 48.5419 -139112.3375 2905.9199 401.8271 0.0000 0.0000 -121594.4342 0.0000 -121594.4342 -121594.4342 0.0000 -4099.4339 -3956.4877 533610.0000 -4099.4339 -3956.4877 BRACKET: 1.15614e-06 0.000697448 -376.044 -134.44 -134.441 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 31.8529 PRESSURE: 251829 -3728 30.7716 78.8438 24.1972 -4100.94 130.347 121.988 71.2769 -4387.48 GPRESSURE: 251829 -3570.14 20.3952 76.8256 37.0778 -3964.58 120.849 108.824 65.5709 -4235.93 ENERGY: 251829 3808.4194 5449.7652 4881.0145 48.5732 -139265.8453 2981.3950 402.0713 0.0000 0.0000 -121694.6068 0.0000 -121694.6068 -121694.6068 0.0000 -4072.1379 -3923.5500 533610.0000 -4072.1379 -3923.5500 PRESSURE: 251830 -3715 35.3099 81.6297 30.9825 -4096.15 127.758 123.685 68.4302 -4382.83 GPRESSURE: 251830 -3526.29 26.116 77.1072 45.7285 -3929.28 120.256 109.598 64.8541 -4215.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251830 3829.6796 5450.9355 4879.7567 48.7043 -139422.0069 3061.8667 402.3611 0.0000 0.0000 -121748.7029 0.0000 -121748.7029 -121748.7029 0.0000 -4064.6595 -3890.5051 533610.0000 -4064.6595 -3890.5051 PRESSURE: 251831 -3749.84 45.315 86.8852 45.4813 -4146.47 123.428 126.764 63.5848 -4429.64 GPRESSURE: 251831 -3440.1 38.578 77.6641 64.1313 -3858.68 119.181 111.178 63.6461 -4171.48 ENERGY: 251831 3982.6412 5473.8872 4878.3182 49.2588 -139742.0878 3238.6522 403.0777 0.0000 0.0000 -121716.2524 0.0000 -121716.2524 -121716.2524 0.0000 -4108.6508 -3823.4184 533610.0000 -4108.6508 -3823.4184 BRACKET: 0.00115973 54.0961 -199835 -79965.6 165036 PRESSURE: 251832 -3717.51 38.4716 83.3972 35.6177 -4103.88 126.218 124.739 66.7205 -4389.95 GPRESSURE: 251832 -3497.84 30.0603 77.2868 51.6093 -3906.16 119.89 110.107 64.427 -4202.07 ENERGY: 251832 3863.5069 5455.4289 4879.1263 48.8436 -139525.8246 3117.4515 402.5760 0.0000 0.0000 -121758.8915 0.0000 -121758.8915 -121758.8915 0.0000 -4070.4474 -3868.6896 533610.0000 -4070.4474 -3868.6896 BRACKET: 0.00077315 42.639 -79965.6 -509.424 165036 PRESSURE: 251833 -3719.1 39.1382 83.7571 36.5863 -4106.51 125.914 124.953 66.382 -4392.4 GPRESSURE: 251833 -3492.04 30.8887 77.3266 52.8366 -3901.41 119.813 110.215 64.3402 -4199.14 ENERGY: 251833 3872.3978 5456.7148 4879.0162 48.8773 -139547.2372 3129.1270 402.6225 0.0000 0.0000 -121758.4815 0.0000 -121758.4815 -121758.4815 0.0000 -4072.6721 -3864.1948 533610.0000 -4072.6721 -3864.1948 BRACKET: 0.000305477 10.1885 -79965.6 -509.424 15873.7 PRESSURE: 251834 -3717.66 38.5375 83.4346 35.7137 -4104.12 126.187 124.762 66.6865 -4390.18 GPRESSURE: 251834 -3497.26 30.1423 77.2921 51.7313 -3905.69 119.882 110.119 64.4183 -4201.77 ENERGY: 251834 3864.3659 5455.5519 4879.1150 48.8469 -139527.9643 3118.6146 402.5806 0.0000 0.0000 -121758.8893 0.0000 -121758.8893 -121758.8893 0.0000 -4070.6543 -3868.2408 533610.0000 -4070.6543 -3868.2408 BRACKET: 0.000258709 10.1885 -79965.6 -509.424 1127.37 PRESSURE: 251835 -3717.55 38.4893 83.4076 35.6437 -4103.94 126.209 124.745 66.7113 -4390.02 GPRESSURE: 251835 -3497.68 30.0824 77.2884 51.6424 -3906.03 119.888 110.11 64.4247 -4201.99 ENERGY: 251835 3863.7421 5455.4625 4879.1232 48.8445 -139526.4120 3117.7707 402.5773 0.0000 0.0000 -121758.8917 0.0000 -121758.8917 -121758.8917 0.0000 -4070.5037 -3868.5662 533610.0000 -4070.5037 -3868.5662 BRACKET: 5.19637e-06 0.00240156 -509.424 -60.0934 1127.37 PRESSURE: 251836 -3717.56 38.4943 83.4102 35.6508 -4103.96 126.207 124.747 66.7087 -4390.03 GPRESSURE: 251836 -3497.64 30.0885 77.2887 51.6514 -3906 119.887 110.111 64.424 -4201.96 ENERGY: 251836 3863.8043 5455.4714 4879.1224 48.8448 -139526.5669 3117.8551 402.5776 0.0000 0.0000 -121758.8914 0.0000 -121758.8914 -121758.8914 0.0000 -4070.5184 -3868.5334 533610.0000 -4070.5184 -3868.5334 BRACKET: 1.80362e-06 0.000310982 -509.424 -60.0934 58.663 PRESSURE: 251837 -3717.55 38.4898 83.4078 35.6444 -4103.94 126.209 124.745 66.7111 -4390.02 GPRESSURE: 251837 -3497.68 30.083 77.2884 51.6433 -3906.03 119.888 110.11 64.4247 -4201.98 ENERGY: 251837 3863.7483 5455.4634 4879.1231 48.8446 -139526.4275 3117.7791 402.5773 0.0000 0.0000 -121758.8917 0.0000 -121758.8917 -121758.8917 0.0000 -4070.5052 -3868.5630 533610.0000 -4070.5052 -3868.5630 BRACKET: 1.46434e-06 0.000227749 -509.424 -60.0934 -48.223 PRESSURE: 251838 -3717.55 38.4894 83.4076 35.6437 -4103.94 126.209 124.745 66.7113 -4390.02 GPRESSURE: 251838 -3497.68 30.0824 77.2884 51.6425 -3906.03 119.888 110.11 64.4247 -4201.99 ENERGY: 251838 3863.7427 5455.4626 4879.1232 48.8445 -139526.4136 3117.7715 402.5773 0.0000 0.0000 -121758.8917 0.0000 -121758.8917 -121758.8917 0.0000 -4070.5039 -3868.5659 533610.0000 -4070.5039 -3868.5659 BRACKET: 3.76973e-08 6.83579e-05 -60.0934 -58.9051 -48.223 PRESSURE: 251839 -3717.55 38.4894 83.4076 35.6438 -4103.94 126.209 124.745 66.7113 -4390.02 GPRESSURE: 251839 -3497.68 30.0825 77.2884 51.6426 -3906.03 119.888 110.11 64.4247 -4201.99 ENERGY: 251839 3863.7433 5455.4627 4879.1232 48.8445 -139526.4149 3117.7723 402.5773 0.0000 0.0000 -121758.8917 0.0000 -121758.8917 -121758.8917 0.0000 -4070.5040 -3868.5656 533610.0000 -4070.5040 -3868.5656 BRACKET: 7.16249e-09 6.7928e-05 -60.0934 -58.9051 -57.8354 PRESSURE: 251840 -3717.55 38.4894 83.4076 35.6437 -4103.94 126.209 124.745 66.7113 -4390.02 GPRESSURE: 251840 -3497.68 30.0825 77.2884 51.6425 -3906.03 119.888 110.11 64.4247 -4201.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251840 3863.7428 5455.4626 4879.1232 48.8445 -139526.4137 3117.7716 402.5773 0.0000 0.0000 -121758.8917 0.0000 -121758.8917 -121758.8917 0.0000 -4070.5039 -3868.5659 533610.0000 -4070.5039 -3868.5659 BRACKET: 4.109e-09 5.86809e-05 -60.0934 -58.9051 -58.8001 PRESSURE: 251841 -3717.55 38.4894 83.4076 35.6437 -4103.94 126.209 124.745 66.7113 -4390.02 GPRESSURE: 251841 -3497.68 30.0824 77.2884 51.6425 -3906.03 119.888 110.11 64.4247 -4201.99 ENERGY: 251841 3863.7427 5455.4626 4879.1232 48.8445 -139526.4136 3117.7716 402.5773 0.0000 0.0000 -121758.8918 0.0000 -121758.8918 -121758.8918 0.0000 -4070.5039 -3868.5659 533610.0000 -4070.5039 -3868.5659 BRACKET: 3.39276e-10 7.30855e-05 -58.9051 -58.8938 -58.8001 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 30.3038 PRESSURE: 251842 -3614.98 41.6168 85.0983 41.0055 -4005.01 126.075 125.351 66.2276 -4286.91 GPRESSURE: 251842 -3475.57 36.4074 78.2709 58.7973 -3875.93 119.333 110.807 64.4699 -4159.9 ENERGY: 251842 3804.7182 5442.9071 4878.1190 48.5535 -139627.3041 3192.7484 402.8293 0.0000 0.0000 -121857.4286 0.0000 -121857.4286 -121857.4286 0.0000 -3968.9670 -3837.1337 533610.0000 -3968.9670 -3837.1337 PRESSURE: 251843 -3531.2 44.9488 87.0606 46.5719 -3924.92 126.177 126.227 65.9804 -4202.04 GPRESSURE: 251843 -3453.16 42.9297 79.4689 66.179 -3845.31 118.668 111.767 64.4586 -4116.38 ENERGY: 251843 3777.0557 5436.3779 4877.5452 48.3805 -139730.4753 3272.6246 403.1240 0.0000 0.0000 -121915.3674 0.0000 -121915.3674 -121915.3674 0.0000 -3886.0536 -3804.9486 533610.0000 -3886.0536 -3804.9486 PRESSURE: 251844 -3419.55 52.0468 91.7797 58.1386 -3820.65 127.081 128.775 66.1854 -4086.46 GPRESSURE: 251844 -3406.82 56.5244 82.5354 81.5715 -3781.88 117.021 114.503 64.2909 -4024.41 ENERGY: 251844 3815.2197 5441.4340 4877.6898 48.3905 -139943.5034 3447.9032 403.8408 0.0000 0.0000 -121909.0254 0.0000 -121909.0254 -121909.0254 0.0000 -3775.5539 -3737.7046 533610.0000 -3775.5539 -3737.7046 BRACKET: 0.00117728 57.9387 -199481 -95980.9 112406 PRESSURE: 251845 -3470.49 48.1629 89.1092 51.8468 -3867.62 126.481 127.275 65.9615 -4139.8 GPRESSURE: 251845 -3432.1 49.1088 80.7726 73.1763 -3816.47 117.961 112.893 64.4045 -4074.82 ENERGY: 251845 3779.1865 5435.7042 4877.3979 48.3260 -139827.6212 3350.8163 403.4334 0.0000 0.0000 -121932.7568 0.0000 -121932.7568 -121932.7568 0.0000 -3825.9701 -3774.4625 533610.0000 -3825.9701 -3774.4625 BRACKET: 0.000784851 23.7314 -95980.9 -232.336 112406 PRESSURE: 251846 -3464.43 48.551 89.3657 52.4758 -3861.95 126.53 127.414 65.9735 -4133.53 GPRESSURE: 251846 -3429.6 49.8464 80.9399 74.0108 -3813.05 117.873 113.042 64.3967 -4069.87 ENERGY: 251846 3781.1630 5435.9608 4877.4046 48.3262 -139839.0937 3360.2430 403.4719 0.0000 0.0000 -121932.5240 0.0000 -121932.5240 -121932.5240 0.0000 -3819.9705 -3770.8437 533610.0000 -3819.9705 -3770.8437 BRACKET: 0.000404243 17.3895 -95980.9 -232.336 10987 PRESSURE: 251847 -3469.88 48.2019 89.1358 51.9099 -3867.04 126.486 127.29 65.9634 -4139.17 GPRESSURE: 251847 -3431.85 49.1827 80.7904 73.2599 -3816.13 117.953 112.909 64.4046 -4074.33 ENERGY: 251847 3779.3679 5435.7267 4877.3984 48.3260 -139828.7692 3351.7562 403.4372 0.0000 0.0000 -121932.7568 0.0000 -121932.7568 -121932.7568 0.0000 -3825.3622 -3774.1028 533610.0000 -3825.3622 -3774.1028 BRACKET: 0.000366183 17.3895 -95980.9 -232.336 889.238 PRESSURE: 251848 -3470.2 48.1815 89.1214 51.8768 -3867.35 126.483 127.281 65.9624 -4139.5 GPRESSURE: 251848 -3431.98 49.1439 80.7806 73.216 -3816.31 117.957 112.9 64.4045 -4074.59 ENERGY: 251848 3779.2718 5435.7148 4877.3981 48.3260 -139828.1638 3351.2603 403.4352 0.0000 0.0000 -121932.7577 0.0000 -121932.7577 -121932.7577 0.0000 -3825.6829 -3774.2928 533610.0000 -3825.6829 -3774.2928 BRACKET: 4.22898e-06 0.000898511 -232.336 297.573 889.238 PRESSURE: 251849 -3470.26 48.1774 89.1193 51.8704 -3867.4 126.483 127.28 65.9623 -4139.56 GPRESSURE: 251849 -3432.01 49.1364 80.7794 73.2076 -3816.34 117.958 112.899 64.4046 -4074.64 ENERGY: 251849 3779.2540 5435.7126 4877.3981 48.3260 -139828.0515 3351.1684 403.4348 0.0000 0.0000 -121932.7576 0.0000 -121932.7576 -121932.7576 0.0000 -3825.7422 -3774.3279 533610.0000 -3825.7422 -3774.3279 BRACKET: 2.64462e-06 0.000898511 187.863 297.573 889.238 PRESSURE: 251850 -3470.22 48.1804 89.1207 51.8751 -3867.36 126.483 127.281 65.9624 -4139.52 GPRESSURE: 251850 -3431.99 49.1419 80.7801 73.2137 -3816.32 117.957 112.9 64.4045 -4074.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251850 3779.2666 5435.7141 4877.3981 48.3260 -139828.1314 3351.2336 403.4351 0.0000 0.0000 -121932.7578 0.0000 -121932.7578 -121932.7578 0.0000 -3825.7002 -3774.3031 533610.0000 -3825.7002 -3774.3031 BRACKET: 4.13692e-07 0.000204245 187.863 265.725 297.573 PRESSURE: 251851 -3470.23 48.1798 89.1205 51.8743 -3867.37 126.483 127.281 65.9622 -4139.52 GPRESSURE: 251851 -3431.99 49.1409 80.7801 73.2127 -3816.32 117.957 112.9 64.4044 -4074.61 ENERGY: 251851 3779.2649 5435.7139 4877.3981 48.3260 -139828.1201 3351.2246 403.4351 0.0000 0.0000 -121932.7575 0.0000 -121932.7575 -121932.7575 0.0000 -3825.7059 -3774.3064 533610.0000 -3825.7059 -3774.3064 BRACKET: 1.60668e-07 0.000233333 254.958 265.725 297.573 PRESSURE: 251852 -3470.22 48.1804 89.1206 51.875 -3867.36 126.483 127.281 65.9624 -4139.52 GPRESSURE: 251852 -3431.99 49.1418 80.7801 73.2136 -3816.32 117.957 112.9 64.4046 -4074.6 ENERGY: 251852 3779.2664 5435.7141 4877.3981 48.3260 -139828.1303 3351.2327 403.4351 0.0000 0.0000 -121932.7578 0.0000 -121932.7578 -121932.7578 0.0000 -3825.7008 -3774.3035 533610.0000 -3825.7008 -3774.3035 BRACKET: 4.05751e-08 0.000246616 254.958 264.649 265.725 PRESSURE: 251853 -3470.22 48.1804 89.1206 51.875 -3867.36 126.483 127.281 65.9624 -4139.52 GPRESSURE: 251853 -3431.99 49.1417 80.7801 73.2135 -3816.32 117.957 112.9 64.4046 -4074.6 ENERGY: 251853 3779.2663 5435.7141 4877.3981 48.3260 -139828.1292 3351.2319 403.4351 0.0000 0.0000 -121932.7577 0.0000 -121932.7577 -121932.7577 0.0000 -3825.7013 -3774.3038 533610.0000 -3825.7013 -3774.3038 BRACKET: 7.70928e-09 6.42146e-05 263.68 264.649 265.725 PRESSURE: 251854 -3470.22 48.1804 89.1206 51.875 -3867.36 126.483 127.281 65.9624 -4139.52 GPRESSURE: 251854 -3431.99 49.1418 80.7801 73.2136 -3816.32 117.957 112.9 64.4046 -4074.6 ENERGY: 251854 3779.2664 5435.7141 4877.3981 48.3260 -139828.1302 3351.2327 403.4351 0.0000 0.0000 -121932.7578 0.0000 -121932.7578 -121932.7578 0.0000 -3825.7009 -3774.3035 533610.0000 -3825.7009 -3774.3035 BRACKET: 4.42269e-09 1.32838e-05 264.551 264.649 265.725 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 27.009 PRESSURE: 251855 -3421.33 42.7392 92.1046 48.5746 -3813.18 132.91 129.204 71.9538 -4106.22 GPRESSURE: 251855 -3414.56 40.0523 83.0098 71.3791 -3790.33 121.061 119.392 68.6733 -4073.82 ENERGY: 251855 3757.9328 5426.1468 4876.2962 47.9399 -139957.6486 3425.5761 403.6599 0.0000 0.0000 -122020.0968 0.0000 -122020.0968 -122020.0968 0.0000 -3780.2392 -3759.5701 533610.0000 -3780.2392 -3759.5701 PRESSURE: 251856 -3389.86 37.6242 95.42 45.6004 -3775.96 139.959 131.458 78.567 -4089.7 GPRESSURE: 251856 -3397.76 31.3808 85.5275 69.9454 -3764.37 124.515 126.198 73.3441 -4072.79 ENERGY: 251856 3771.2935 5423.9187 4875.4304 47.6833 -140089.0770 3504.2277 403.9278 0.0000 0.0000 -122062.5955 0.0000 -122062.5955 -122062.5955 0.0000 -3751.8411 -3744.9735 533610.0000 -3751.8411 -3744.9735 PRESSURE: 251857 -3378.9 28.3002 102.977 40.5579 -3752.1 155.807 136.893 93.5433 -4106.76 GPRESSURE: 251857 -3365.57 15.3379 91.4101 68.3132 -3712.23 132.413 140.74 83.8395 -4069.61 ENERGY: 251857 3901.9885 5441.4580 4874.4182 47.5578 -140357.6548 3675.1384 404.5927 0.0000 0.0000 -122012.5012 0.0000 -122012.5012 -122012.5012 0.0000 -3745.9210 -3715.8043 533610.0000 -3745.9210 -3715.8043 BRACKET: 0.00121944 50.0944 -159861 -49447.3 173072 PRESSURE: 251858 -3381.45 35.4434 97.0082 44.3726 -3764.86 143.279 132.574 81.6925 -4087.75 GPRESSURE: 251858 -3390.46 27.654 86.75 69.4342 -3752.83 126.151 129.339 75.5381 -4072.24 ENERGY: 251858 3788.3868 5425.2853 4875.1215 47.6106 -140148.2225 3540.6727 404.0609 0.0000 0.0000 -122067.0846 0.0000 -122067.0846 -122067.0846 0.0000 -3744.6855 -3738.5133 533610.0000 -3744.6855 -3738.5133 BRACKET: 0.000812961 54.5834 -49447.3 -157.124 173072 PRESSURE: 251859 -3379.32 34.6993 97.5768 43.9613 -3761.75 144.464 132.977 82.8101 -4087.84 GPRESSURE: 251859 -3387.93 26.3764 87.1896 69.2786 -3748.78 126.736 130.449 76.321 -4072.03 ENERGY: 251859 3795.9740 5426.1049 4875.0249 47.5913 -140168.9573 3553.6123 404.1094 0.0000 0.0000 -122066.5404 0.0000 -122066.5404 -122066.5404 0.0000 -3742.9694 -3736.2485 533610.0000 -3742.9694 -3736.2485 BRACKET: 0.000244166 4.48904 -49447.3 -157.124 17083.1 PRESSURE: 251860 -3381.22 35.3687 97.0648 44.3312 -3764.53 143.397 132.614 81.8043 -4087.74 GPRESSURE: 251860 -3390.21 27.5261 86.7936 69.4184 -3752.43 126.21 129.45 75.6168 -4072.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251860 3789.1078 5425.3593 4875.1116 47.6086 -140150.2922 3541.9617 404.0657 0.0000 0.0000 -122067.0775 0.0000 -122067.0775 -122067.0775 0.0000 -3744.4939 -3738.2852 533610.0000 -3744.4939 -3738.2852 BRACKET: 0.000187286 4.48904 -49447.3 -157.124 1566.19 PRESSURE: 251861 -3381.43 35.4358 97.0137 44.3683 -3764.82 143.29 132.578 81.7036 -4087.75 GPRESSURE: 251861 -3390.44 27.6411 86.7542 69.4325 -3752.79 126.157 129.35 75.5459 -4072.24 ENERGY: 251861 3788.4585 5425.2927 4875.1205 47.6104 -140148.4296 3540.8016 404.0614 0.0000 0.0000 -122067.0845 0.0000 -122067.0845 -122067.0845 0.0000 -3744.6663 -3738.4907 533610.0000 -3744.6663 -3738.4907 BRACKET: 0.000181598 4.48904 -49447.3 -157.124 15.2061 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 24.0565 PRESSURE: 251862 -3412.92 39.1563 95.5791 50.1408 -3800.34 141.104 130.117 78.9848 -4108.88 GPRESSURE: 251862 -3373.41 30.5842 88.2754 77.265 -3743.46 124.269 132.481 72.6299 -4063.44 ENERGY: 251862 3802.6451 5428.2822 4873.5197 47.3626 -140317.3318 3609.5867 404.3111 0.0000 0.0000 -122151.6243 0.0000 -122151.6243 -122151.6243 0.0000 -3774.0428 -3726.7669 533610.0000 -3774.0428 -3726.7669 PRESSURE: 251863 -3458.89 42.7184 94.3154 55.7549 -3850.72 139.067 127.827 76.4151 -4144.22 GPRESSURE: 251863 -3356.09 33.568 89.9936 85.1182 -3733.94 122.44 135.837 69.8107 -4053.83 ENERGY: 251863 3842.1251 5436.6537 4872.2169 47.2123 -140487.9668 3682.1110 404.5934 0.0000 0.0000 -122203.0544 0.0000 -122203.0544 -122203.0544 0.0000 -3817.9455 -3714.6177 533610.0000 -3817.9455 -3714.6177 PRESSURE: 251864 -3594.16 49.2584 92.1842 66.399 -3995.68 135.431 123.643 71.7128 -4257.19 GPRESSURE: 251864 -3320.2 39.6211 93.9622 100.849 -3713.92 118.997 143.158 64.5196 -4031.71 ENERGY: 251864 3997.9516 5469.5572 4870.4953 47.1977 -140834.3236 3838.9516 405.2557 0.0000 0.0000 -122204.9145 0.0000 -122204.9145 -122204.9145 0.0000 -3949.0104 -3688.6091 533610.0000 -3949.0104 -3688.6091 PRESSURE: 251865 -4036.58 59.6473 89.5346 84.9958 -4459.5 129.401 116.888 63.5522 -4650.45 GPRESSURE: 251865 -3240.31 52.1863 104.498 132.475 -3666.43 112.824 160.622 55.2807 -3973.18 ENERGY: 251865 4627.8400 5600.3058 4870.5033 48.2781 -141547.0776 4204.5688 406.9709 0.0000 0.0000 -121788.6106 0.0000 -121788.6106 -121788.6106 0.0000 -4382.1785 -3626.6389 533610.0000 -4382.1785 -3626.6389 BRACKET: 0.00251968 416.304 -82817.7 79002.3 421463 PRESSURE: 251866 -3521.17 46.1725 93.1363 61.317 -3917.84 137.122 125.593 73.9225 -4195.21 GPRESSURE: 251866 -3337.89 36.6539 91.9192 93.1862 -3723.85 120.626 139.474 67.025 -4042.96 ENERGY: 251866 3909.2604 5450.8605 4871.1863 47.1576 -140665.0142 3760.6543 404.9173 0.0000 0.0000 -122220.9778 0.0000 -122220.9778 -122220.9778 0.0000 -3878.0740 -3701.5682 533610.0000 -3878.0740 -3701.5682 BRACKET: 0.000839893 17.9234 -82817.7 -312.926 79002.3 PRESSURE: 251867 -3527.85 46.4911 93.0362 61.8352 -3925 136.947 125.393 73.6953 -4200.81 GPRESSURE: 251867 -3336.14 36.9503 92.116 93.9532 -3722.87 120.46 139.834 66.7688 -4041.88 ENERGY: 251867 3917.0246 5452.5005 4871.1048 47.1576 -140681.8700 3768.3097 404.9497 0.0000 0.0000 -122220.8231 0.0000 -122220.8231 -122220.8231 0.0000 -3884.5537 -3700.2978 533610.0000 -3884.5537 -3700.2978 BRACKET: 0.000472248 17.9234 -82817.7 -312.926 7563.33 PRESSURE: 251868 -3521.83 46.2046 93.1247 61.369 -3918.55 137.105 125.572 73.9007 -4195.77 GPRESSURE: 251868 -3337.72 36.6837 91.9373 93.263 -3723.75 120.611 139.508 67.0002 -4042.85 ENERGY: 251868 3910.0258 5451.0222 4871.1781 47.1575 -140666.6990 3761.4181 404.9205 0.0000 0.0000 -122220.9768 0.0000 -122220.9768 -122220.9768 0.0000 -3878.7158 -3701.4414 533610.0000 -3878.7158 -3701.4414 BRACKET: 0.000435483 17.9234 -82817.7 -312.926 474.152 PRESSURE: 251869 -3521.36 46.1811 93.1329 61.3312 -3918.04 137.117 125.587 73.9161 -4195.37 GPRESSURE: 251869 -3337.84 36.6619 91.9241 93.2073 -3723.82 120.622 139.483 67.0178 -4042.93 ENERGY: 251869 3909.4737 5450.9056 4871.1840 47.1576 -140665.4844 3760.8673 404.9182 0.0000 0.0000 -122220.9781 0.0000 -122220.9781 -122220.9781 0.0000 -3878.2532 -3701.5331 533610.0000 -3878.2532 -3701.5331 BRACKET: 4.08495e-06 0.00130151 -312.926 -93.3639 474.152 PRESSURE: 251870 -3521.4 46.1836 93.132 61.3351 -3918.09 137.116 125.585 73.9142 -4195.41 GPRESSURE: 251870 -3337.83 36.6642 91.9253 93.213 -3723.82 120.62 139.486 67.0157 -4042.93 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251870 3909.5288 5450.9172 4871.1834 47.1576 -140665.6060 3760.9224 404.9184 0.0000 0.0000 -122220.9781 0.0000 -122220.9781 -122220.9781 0.0000 -3878.2995 -3701.5240 533610.0000 -3878.2995 -3701.5240 BRACKET: 2.94537e-06 0.00137109 -93.3639 -36.6131 474.152 PRESSURE: 251871 -3521.45 46.1856 93.1313 61.3384 -3918.13 137.115 125.584 73.9129 -4195.44 GPRESSURE: 251871 -3337.82 36.666 91.9265 93.218 -3723.81 120.619 139.488 67.0141 -4042.92 ENERGY: 251871 3909.5785 5450.9277 4871.1829 47.1576 -140665.7154 3760.9719 404.9186 0.0000 0.0000 -122220.9781 0.0000 -122220.9781 -122220.9781 0.0000 -3878.3412 -3701.5158 533610.0000 -3878.3412 -3701.5158 BRACKET: 5.5962e-07 6.9589e-05 -93.3639 -36.6131 14.4566 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 28.9901 PRESSURE: 251872 -3521.55 49.9861 96.975 69.6947 -3883.74 145.305 127.145 80.7534 -4205.36 GPRESSURE: 251872 -3289.21 41.6304 95.1715 98.9252 -3652.73 134.852 141.839 79.0234 -3983.36 ENERGY: 251872 3904.7052 5473.5998 4869.7557 47.7167 -140978.1964 3910.7967 405.5166 0.0000 0.0000 -122366.1058 0.0000 -122366.1058 -122366.1058 0.0000 -3870.2196 -3641.7680 533610.0000 -3870.2196 -3641.7680 PRESSURE: 251873 -3590.73 54.7807 101.785 79.045 -3916.67 154.642 129.672 88.7403 -4282.39 GPRESSURE: 251873 -3238.78 47.7222 99.3011 105.664 -3578.71 149.385 145.242 91.5959 -3919.32 ENERGY: 251873 4007.5617 5521.4503 4869.8593 48.6673 -141297.9382 4078.9059 406.2635 0.0000 0.0000 -122365.2302 0.0000 -122365.2302 -122365.2302 0.0000 -3929.9289 -3578.9351 533610.0000 -3929.9289 -3578.9351 BRACKET: 0.00149749 145.128 -289901 -97282.5 100537 PRESSURE: 251874 -3547.13 52.242 99.235 74.2013 -3891.66 149.784 128.277 84.5649 -4235.08 GPRESSURE: 251874 -3264.59 44.506 97.0928 102.134 -3616.6 141.995 143.381 85.1631 -3952.34 ENERGY: 251874 3941.8891 5494.1086 4869.6138 48.1378 -141135.2775 3991.4774 405.8670 0.0000 0.0000 -122384.1839 0.0000 -122384.1839 -122384.1839 0.0000 -3891.2895 -3611.1767 533610.0000 -3891.2895 -3611.1767 BRACKET: 0.000748747 18.9538 -97282.5 -358.596 100537 PRESSURE: 251875 -3550.69 52.4829 99.4819 74.6727 -3893.4 150.258 128.409 84.9707 -4239.05 GPRESSURE: 251875 -3262.04 44.8127 97.305 102.473 -3612.86 142.731 143.556 85.8003 -3949.1 ENERGY: 251875 3947.1929 5496.5545 4869.6205 48.1862 -141151.4649 3999.9981 405.9049 0.0000 0.0000 -122384.0078 0.0000 -122384.0078 -122384.0078 0.0000 -3894.3808 -3607.9992 533610.0000 -3894.3808 -3607.9992 BRACKET: 0.000407809 18.0781 -97282.5 -358.596 9650.91 PRESSURE: 251876 -3547.48 52.267 99.2616 74.2494 -3891.83 149.832 128.292 84.606 -4235.47 GPRESSURE: 251876 -3264.34 44.5377 97.1159 102.169 -3616.23 142.069 143.4 85.2274 -3952.01 ENERGY: 251876 3942.4069 5494.3503 4869.6143 48.1426 -141136.8982 3992.3273 405.8708 0.0000 0.0000 -122384.1862 0.0000 -122384.1862 -122384.1862 0.0000 -3891.5935 -3610.8620 533610.0000 -3891.5935 -3610.8620 BRACKET: 3.78821e-05 0.178407 -358.596 641.576 9650.91 PRESSURE: 251877 -3547.39 52.2609 99.2548 74.2373 -3891.79 149.82 128.289 84.5957 -4235.37 GPRESSURE: 251877 -3264.41 44.5299 97.1101 102.16 -3616.33 142.05 143.395 85.2112 -3952.1 ENERGY: 251877 3942.2732 5494.2879 4869.6141 48.1413 -141136.4810 3992.1081 405.8698 0.0000 0.0000 -122384.1865 0.0000 -122384.1865 -122384.1865 0.0000 -3891.5155 -3610.9437 533610.0000 -3891.5155 -3610.9437 BRACKET: 3.78821e-06 0.00262988 -358.596 383.765 641.576 PRESSURE: 251878 -3547.35 52.2579 99.2524 74.2319 -3891.77 149.815 128.287 84.5918 -4235.32 GPRESSURE: 251878 -3264.43 44.5262 97.108 102.156 -3616.37 142.043 143.393 85.2047 -3952.13 ENERGY: 251878 3942.2172 5494.2618 4869.6141 48.1408 -141136.3054 3992.0164 405.8694 0.0000 0.0000 -122384.1858 0.0000 -122384.1858 -122384.1858 0.0000 -3891.4820 -3610.9770 533610.0000 -3891.4820 -3610.9770 BRACKET: 1.38547e-06 0.000785436 275.753 383.765 641.576 PRESSURE: 251879 -3547.39 52.2607 99.2546 74.2368 -3891.79 149.819 128.289 84.5953 -4235.36 GPRESSURE: 251879 -3264.41 44.5296 97.1099 102.16 -3616.33 142.05 143.395 85.2105 -3952.1 ENERGY: 251879 3942.2676 5494.2853 4869.6141 48.1413 -141136.4636 3992.0990 405.8697 0.0000 0.0000 -122384.1866 0.0000 -122384.1866 -122384.1866 0.0000 -3891.5122 -3610.9471 533610.0000 -3891.5122 -3610.9471 BRACKET: 4.09017e-07 0.000862552 275.753 372.965 383.765 PRESSURE: 251880 -3547.39 52.2604 99.2543 74.2364 -3891.78 149.819 128.288 84.5949 -4235.36 GPRESSURE: 251880 -3264.41 44.5293 97.1097 102.159 -3616.33 142.049 143.395 85.2098 -3952.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251880 3942.2626 5494.2830 4869.6141 48.1412 -141136.4479 3992.0907 405.8697 0.0000 0.0000 -122384.1866 0.0000 -122384.1866 -122384.1866 0.0000 -3891.5093 -3610.9502 533610.0000 -3891.5093 -3610.9502 BRACKET: 3.68116e-07 0.000889981 275.753 363.246 372.965 PRESSURE: 251881 -3547.38 52.2602 99.2541 74.236 -3891.78 149.818 128.288 84.5946 -4235.35 GPRESSURE: 251881 -3264.41 44.529 97.1095 102.159 -3616.34 142.048 143.395 85.2093 -3952.11 ENERGY: 251881 3942.2580 5494.2808 4869.6141 48.1412 -141136.4337 3992.0833 405.8697 0.0000 0.0000 -122384.1866 0.0000 -122384.1866 -122384.1866 0.0000 -3891.5067 -3610.9529 533610.0000 -3891.5067 -3610.9529 BRACKET: 6.9942e-08 4.98119e-05 354.495 363.246 372.965 PRESSURE: 251882 -3547.39 52.2604 99.2543 74.2363 -3891.78 149.819 128.288 84.5949 -4235.36 GPRESSURE: 251882 -3264.41 44.5293 97.1096 102.159 -3616.34 142.049 143.395 85.2098 -3952.11 ENERGY: 251882 3942.2621 5494.2827 4869.6141 48.1412 -141136.4465 3992.0900 405.8697 0.0000 0.0000 -122384.1867 0.0000 -122384.1867 -122384.1867 0.0000 -3891.5090 -3610.9504 533610.0000 -3891.5090 -3610.9504 BRACKET: 3.31304e-08 7.96387e-05 354.495 362.368 363.246 PRESSURE: 251883 -3547.38 52.2604 99.2543 74.2363 -3891.78 149.819 128.288 84.5949 -4235.36 GPRESSURE: 251883 -3264.41 44.5292 97.1096 102.159 -3616.34 142.049 143.395 85.2097 -3952.11 ENERGY: 251883 3942.2617 5494.2826 4869.6141 48.1412 -141136.4452 3992.0893 405.8697 0.0000 0.0000 -122384.1866 0.0000 -122384.1866 -122384.1866 0.0000 -3891.5088 -3610.9507 533610.0000 -3891.5088 -3610.9507 BRACKET: 6.29478e-09 3.63696e-05 361.581 362.368 363.246 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 28.3772 PRESSURE: 251884 -3422.94 49.5632 97.86 73.8283 -3770.92 150.035 125.706 84.0473 -4118.23 GPRESSURE: 251884 -3228.32 41.0472 92.434 99.2578 -3581.13 143.004 141.295 86.2106 -3920.53 ENERGY: 251884 3889.3430 5486.8384 4868.7845 48.2390 -141234.6797 4063.2619 406.1069 0.0000 0.0000 -122472.1060 0.0000 -122472.1060 -122472.1060 0.0000 -3770.6957 -3576.6578 533610.0000 -3770.6957 -3576.6578 PRESSURE: 251885 -3315.35 46.9491 96.7068 73.5034 -3667.15 150.489 123.364 83.7361 -4017.85 GPRESSURE: 251885 -3191.38 37.8609 88.0354 96.6469 -3545.35 144.025 139.476 87.3338 -3888.04 ENERGY: 251885 3864.2271 5484.9786 4868.1652 48.4249 -141334.4482 4138.7822 406.3803 0.0000 0.0000 -122523.4899 0.0000 -122523.4899 -122523.4899 0.0000 -3666.7827 -3541.5892 533610.0000 -3666.7827 -3541.5892 PRESSURE: 251886 -3150.41 41.845 95.0963 72.9776 -3510.33 152.021 119.376 83.7403 -3866.86 GPRESSURE: 251886 -3114.46 32.278 80.1394 92.193 -3471.57 146.22 136.736 89.9168 -3819.81 ENERGY: 251886 3896.8884 5498.1811 4867.5523 49.0598 -141538.4116 4303.4901 407.0359 0.0000 0.0000 -122516.2041 0.0000 -122516.2041 -122516.2041 0.0000 -3509.2013 -3468.6093 533610.0000 -3509.2013 -3468.6093 BRACKET: 0.00112316 51.3839 -186112 -88445.2 108138 PRESSURE: 251887 -3232.78 44.6343 95.8782 73.2508 -3588.18 151.085 121.464 83.6441 -3941.65 GPRESSURE: 251887 -3157.27 35.2193 84.334 94.5173 -3512.51 144.995 138.097 88.4468 -3857.87 ENERGY: 251887 3865.2784 5488.1182 4867.7862 48.6676 -141425.5960 4210.6663 406.6577 0.0000 0.0000 -122538.4217 0.0000 -122538.4217 -122538.4217 0.0000 -3587.5363 -3509.2183 533610.0000 -3587.5363 -3509.2183 BRACKET: 0.000748776 22.2176 -88445.2 -198.914 108138 PRESSURE: 251888 -3223.65 44.3573 95.7858 73.2254 -3579.49 151.174 121.241 83.6489 -3933.28 GPRESSURE: 251888 -3153.06 34.9148 83.8954 94.2749 -3508.47 145.121 137.942 88.5938 -3854.13 ENERGY: 251888 3866.9396 5488.8153 4867.7515 48.7020 -141436.8044 4219.6922 406.6935 0.0000 0.0000 -122538.2102 0.0000 -122538.2102 -122538.2102 0.0000 -3578.8026 -3505.2204 533610.0000 -3578.8026 -3505.2204 BRACKET: 0.000378431 14.9318 -88445.2 -198.914 10596 PRESSURE: 251889 -3231.86 44.6075 95.8686 73.2492 -3587.3 151.094 121.442 83.6448 -3940.8 GPRESSURE: 251889 -3156.85 35.1897 84.2898 94.4938 -3512.11 145.008 138.081 88.4617 -3857.5 ENERGY: 251889 3865.4295 5488.1848 4867.7826 48.6710 -141426.7160 4211.5664 406.6612 0.0000 0.0000 -122538.4205 0.0000 -122538.4205 -122538.4205 0.0000 -3586.6537 -3508.8189 533610.0000 -3586.6537 -3508.8189 BRACKET: 0.000341397 14.9318 -88445.2 -198.914 880.287 PRESSURE: 251890 -3232.6 44.6285 95.8765 73.2502 -3588 151.087 121.46 83.6442 -3941.48 GPRESSURE: 251890 -3157.19 35.2129 84.3254 94.5121 -3512.43 144.998 138.094 88.4498 -3857.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251890 3865.3087 5488.1316 4867.7854 48.6682 -141425.8225 4210.8483 406.6584 0.0000 0.0000 -122538.4218 0.0000 -122538.4218 -122538.4218 0.0000 -3587.3575 -3509.1374 533610.0000 -3587.3575 -3509.1374 BRACKET: 4.11494e-06 0.00129817 -198.914 19.3461 880.287 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 22.8292 PRESSURE: 251891 -3161.33 43.887 96.6519 74.574 -3510.54 158.986 121.116 90.7842 -3867.73 GPRESSURE: 251891 -3147.09 34.0185 84.6395 93.419 -3497.24 143.4 138.729 87.0381 -3853.28 ENERGY: 251891 3836.6557 5482.3401 4866.0953 48.4119 -141527.3537 4270.4501 406.8971 0.0000 0.0000 -122616.5035 0.0000 -122616.5035 -122616.5035 0.0000 -3513.2001 -3499.2033 533610.0000 -3513.2001 -3499.2033 PRESSURE: 251892 -3103.76 43.1495 97.7826 75.9018 -3446.75 166.679 121.127 97.7189 -3807.45 GPRESSURE: 251892 -3136.7 33.0354 85.3269 92.5625 -3481.45 141.692 139.735 85.5593 -3847.96 ENERGY: 251892 3831.0749 5481.2109 4864.6535 48.2377 -141629.9746 4333.5050 407.1655 0.0000 0.0000 -122664.1272 0.0000 -122664.1272 -122664.1272 0.0000 -3452.6531 -3488.7048 533610.0000 -3452.6531 -3488.7048 PRESSURE: 251893 -3029.54 41.6597 100.991 78.5427 -3359.78 181.404 122.095 110.927 -3727.19 GPRESSURE: 251893 -3114.77 31.6825 87.7575 91.5393 -3447.81 137.926 142.792 82.3804 -3834.74 ENERGY: 251893 3888.6096 5492.9859 4862.5202 48.1314 -141838.4539 4470.3705 407.7908 0.0000 0.0000 -122668.0457 0.0000 -122668.0457 -122668.0457 0.0000 -3372.1678 -3465.7713 533610.0000 -3372.1678 -3465.7713 PRESSURE: 251894 -3043.57 38.6835 110.818 83.8278 -3346.01 207.927 127.443 134.415 -3725.76 GPRESSURE: 251894 -3063.85 31.4252 96.816 92.292 -3370.31 128.862 153.022 74.9909 -3795.63 ENERGY: 251894 4278.1658 5573.1934 4861.2832 48.8672 -142267.9282 4790.3750 409.3962 0.0000 0.0000 -122306.6474 0.0000 -122306.6474 -122306.6474 0.0000 -3371.7795 -3409.9281 533610.0000 -3371.7795 -3409.9281 BRACKET: 0.00245382 361.398 -79329.1 69750.1 373928 PRESSURE: 251895 -3057.48 42.3546 99.3428 77.305 -3393.75 174.63 121.495 104.863 -3758.08 GPRESSURE: 251895 -3125.25 32.2094 86.4512 91.8979 -3463.91 139.75 141.196 83.9095 -3841.38 ENERGY: 251895 3850.3180 5485.1426 4863.3934 48.1412 -141740.3820 4404.5146 407.4835 0.0000 0.0000 -122681.3887 0.0000 -122681.3887 -122681.3887 0.0000 -3403.1063 -3476.8481 533610.0000 -3403.1063 -3476.8481 BRACKET: 0.000817941 17.2615 -79329.1 -102.576 69750.1 PRESSURE: 251896 -3054.15 42.2828 99.498 77.4265 -3389.82 175.314 121.545 105.475 -3754.47 GPRESSURE: 251896 -3124.22 32.1463 86.5705 91.8508 -3462.33 139.57 141.344 83.7566 -3840.75 ENERGY: 251896 3853.2480 5485.7419 4863.2961 48.1371 -141750.1470 4410.9544 407.5131 0.0000 0.0000 -122681.2563 0.0000 -122681.2563 -122681.2563 0.0000 -3399.4816 -3475.7687 533610.0000 -3399.4816 -3475.7687 BRACKET: 0.000473524 17.2615 -79329.1 -102.576 6871.79 PRESSURE: 251897 -3057.14 42.3474 99.3585 77.3171 -3393.35 174.699 121.5 104.925 -3757.71 GPRESSURE: 251897 -3125.15 32.2029 86.4632 91.8931 -3463.75 139.733 141.211 83.8944 -3841.32 ENERGY: 251897 3850.6020 5485.2007 4863.3835 48.1408 -141741.3573 4405.1571 407.4864 0.0000 0.0000 -122681.3867 0.0000 -122681.3867 -122681.3867 0.0000 -3402.7379 -3476.7398 533610.0000 -3402.7379 -3476.7398 BRACKET: 0.000439082 17.2615 -79329.1 -102.576 594.783 PRESSURE: 251898 -3057.45 42.354 99.3444 77.3064 -3393.71 174.637 121.496 104.869 -3758.05 GPRESSURE: 251898 -3125.24 32.2089 86.4524 91.8976 -3463.9 139.749 141.197 83.9081 -3841.37 ENERGY: 251898 3850.3464 5485.1484 4863.3924 48.1412 -141740.4793 4404.5788 407.4838 0.0000 0.0000 -122681.3884 0.0000 -122681.3884 -122681.3884 0.0000 -3403.0692 -3476.8371 533610.0000 -3403.0692 -3476.8371 BRACKET: 0.000435638 17.2615 -79329.1 -102.576 -32.85 PRESSURE: 251899 -3057.48 42.3545 99.343 77.3051 -3393.75 174.631 109.149 107.395 -3822.14 GPRESSURE: 251899 -3125.25 32.2093 86.4513 91.8979 -3463.91 139.75 128.835 86.4387 -3905.47 ENERGY: 251899 3850.3209 5485.1432 4863.3933 48.1412 -141740.3918 4404.5210 407.4835 0.0000 0.0000 -122681.3887 0.0000 -122681.3887 -122681.3887 0.0000 -3424.4549 -3498.2097 533610.0000 -3424.4549 -3498.2097 BRACKET: 3.82686e-07 0.000346153 -102.576 -24.9747 -32.85 TCL: membrane dimensions at step 900: {17.1145936056 -17.3559187493} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4660 4669 4726 4747 4768 4828 4840 4882 4900 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5908 9849 9852 9858 9888 9918 9999 10035 10041 10056 10062 10074 10077 10161 10185 10200 10275 10293 10326 10347 10401 10416 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 15015 15024 15027 15030 15042 15060 15138 15204 15216 15294 15330 15345 15414 15492 15507 15555 15633 15636 15693 15804 16110 18949 18952 18979 18991 19003 19015 19018 19051 19075 19114 19117 19126 19129 19132 19222 19261 19360 19375 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 32708 32792 32819 34633 34717 34744 34795 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4591 4603 4654 4681 4696 4702 4717 4738 4741 4750 4771 4777 4786 4807 4819 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5254 5311 5395 5434 5548 5632 9855 9864 9867 9876 9891 9894 9906 9909 9912 9930 10011 10023 10026 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10587 10617 10653 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15093 15129 15168 15180 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 18997 19021 19090 19141 19156 19165 19177 19201 19204 19216 19234 19240 19249 19288 19291 19357 19399 19411 19477 19516 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34741 34819 36567 36588 36615 36651 36657 36660 36666 36744 TCL: Reassign waters to push at step: 900 PRESSURE: 251900 -3057.48 42.3545 99.3431 77.3052 -3393.75 174.632 109.149 107.395 -3822.13 GPRESSURE: 251900 -3125.25 32.2093 86.4514 91.8979 -3463.91 139.75 128.835 86.4385 -3905.47 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251900 3850.3234 5485.1437 4863.3932 48.1412 -141740.4005 4404.5268 407.4835 0.0000 0.0000 -122681.3887 0.0000 -122681.3887 -122681.3887 0.0000 -3424.4516 -3498.2088 533610.0000 -3424.4516 -3498.2088 BRACKET: 7.27104e-08 3.0139e-05 -102.576 -24.9747 -18.6982 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 25.13 PRESSURE: 251901 -3083.59 36.0447 109.682 75.2887 -3417.17 164.4 129.88 92.7899 -3822.87 GPRESSURE: 251901 -3060.43 29.504 100.568 88.4211 -3378.91 135.384 150.475 78.777 -3785.61 ENERGY: 251901 3879.2136 5510.2674 4862.0938 48.0266 -142042.9019 4524.8901 408.0031 0.0000 0.0000 -122810.4073 0.0000 -122810.4073 -122810.4073 0.0000 -3441.2130 -3408.3163 533610.0000 -3441.2130 -3408.3163 PRESSURE: 251902 -3171.34 30.8138 120.138 74.3509 -3498.41 153.911 137.913 80.6574 -3943.73 GPRESSURE: 251902 -2995.88 27.6164 115.007 85.811 -3291.48 130.471 159.557 73.4786 -3725.51 ENERGY: 251902 4001.9396 5555.7006 4862.2685 48.3038 -142350.8303 4660.2554 408.6505 0.0000 0.0000 -122813.7119 0.0000 -122813.7119 -122813.7119 0.0000 -3537.8277 -3337.6253 533610.0000 -3537.8277 -3337.6253 PRESSURE: 251903 -3530.8 23.7223 141.086 75.8456 -3831.67 131.99 154.014 55.4486 -4352.38 GPRESSURE: 251903 -2864.62 26.1425 144.934 83.0822 -3106.56 118.924 178.576 61.7046 -3590.34 ENERGY: 251903 4540.2425 5707.1918 4867.0141 50.0909 -142982.4648 4980.1835 410.3290 0.0000 0.0000 -122427.4132 0.0000 -122427.4132 -122427.4132 0.0000 -3904.9477 -3187.1755 533610.0000 -3904.9477 -3187.1755 BRACKET: 0.00228054 386.299 -87745.3 79724.8 433206 PRESSURE: 251904 -3122.08 33.1445 115.174 74.646 -3452.74 158.918 134.098 86.4434 -3879.44 GPRESSURE: 251904 -3026.51 28.3979 108.123 86.9297 -3333.29 132.868 155.219 76.0369 -3754.56 ENERGY: 251904 3931.9144 5531.6343 4862.0020 48.1228 -142204.1714 4594.1423 408.3276 0.0000 0.0000 -122828.0280 0.0000 -122828.0280 -122828.0280 0.0000 -3484.7536 -3371.4542 533610.0000 -3484.7536 -3371.4542 BRACKET: 0.000760179 17.6207 -87745.3 -271.712 79724.8 PRESSURE: 251905 -3126.39 32.9017 115.67 74.6067 -3456.73 158.418 134.479 85.8656 -3885.31 GPRESSURE: 251905 -3023.45 28.3128 108.808 86.8105 -3329.14 132.632 155.65 75.7828 -3751.71 ENERGY: 251905 3937.9515 5533.8362 4862.0138 48.1369 -142218.7875 4600.5950 408.3586 0.0000 0.0000 -122827.8955 0.0000 -122827.8955 -122827.8955 0.0000 -3489.4752 -3368.1007 533610.0000 -3489.4752 -3368.1007 BRACKET: 0.000435786 17.6207 -87745.3 -271.712 7676.56 PRESSURE: 251906 -3122.51 33.1205 115.224 74.6423 -3453.13 158.868 134.136 86.3851 -3880.02 GPRESSURE: 251906 -3026.21 28.3897 108.192 86.918 -3332.88 132.844 155.262 76.0111 -3754.28 ENERGY: 251906 3932.5085 5531.8524 4862.0030 48.1242 -142205.6337 4594.7860 408.3307 0.0000 0.0000 -122828.0289 0.0000 -122828.0289 -122828.0289 0.0000 -3485.2210 -3371.1202 533610.0000 -3485.2210 -3371.1202 BRACKET: 3.60436e-05 0.133419 -271.712 522.643 7676.56 PRESSURE: 251907 -3122.36 33.1285 115.207 74.6433 -3452.99 158.886 134.123 86.4058 -3879.83 GPRESSURE: 251907 -3026.31 28.3924 108.168 86.9218 -3333.02 132.853 155.247 76.0206 -3754.37 ENERGY: 251907 3932.3050 5531.7777 4862.0027 48.1237 -142205.1332 4594.5657 408.3296 0.0000 0.0000 -122828.0289 0.0000 -122828.0289 -122828.0289 0.0000 -3485.0608 -3371.2345 533610.0000 -3485.0608 -3371.2345 BRACKET: 3.36729e-05 0.133419 250.791 522.643 7676.56 PRESSURE: 251908 -3122.44 33.1244 115.215 74.6429 -3453.07 158.876 134.129 86.3951 -3879.93 GPRESSURE: 251908 -3026.26 28.3911 108.18 86.92 -3332.94 132.849 155.255 76.0158 -3754.32 ENERGY: 251908 3932.4109 5531.8166 4862.0029 48.1239 -142205.3944 4594.6804 408.3302 0.0000 0.0000 -122828.0295 0.0000 -122828.0295 -122828.0295 0.0000 -3485.1447 -3371.1754 533610.0000 -3485.1447 -3371.1754 BRACKET: 1.23361e-06 0.00058195 250.791 392.384 522.643 PRESSURE: 251909 -3122.43 33.125 115.214 74.643 -3453.05 158.878 134.129 86.3966 -3879.91 GPRESSURE: 251909 -3026.27 28.3913 108.179 86.9202 -3332.96 132.849 155.254 76.0164 -3754.33 ENERGY: 251909 3932.3949 5531.8107 4862.0028 48.1239 -142205.3548 4594.6631 408.3301 0.0000 0.0000 -122828.0292 0.0000 -122828.0292 -122828.0292 0.0000 -3485.1319 -3371.1843 533610.0000 -3485.1319 -3371.1843 BRACKET: 6.88234e-07 0.000553958 370.986 392.384 522.643 PRESSURE: 251910 -3122.44 33.1245 115.215 74.6429 -3453.06 158.876 134.129 86.3953 -3879.93 GPRESSURE: 251910 -3026.26 28.3911 108.18 86.92 -3332.95 132.849 155.255 76.0159 -3754.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251910 3932.4093 5531.8160 4862.0029 48.1239 -142205.3905 4594.6787 408.3302 0.0000 0.0000 -122828.0295 0.0000 -122828.0295 -122828.0295 0.0000 -3485.1434 -3371.1763 533610.0000 -3485.1434 -3371.1763 BRACKET: 9.70946e-08 0.000228286 370.986 390.243 392.384 PRESSURE: 251911 -3122.44 33.1246 115.215 74.6429 -3453.06 158.877 134.129 86.3954 -3879.93 GPRESSURE: 251911 -3026.26 28.3911 108.18 86.92 -3332.95 132.849 155.254 76.0159 -3754.33 ENERGY: 251911 3932.4079 5531.8155 4862.0029 48.1239 -142205.3869 4594.6771 408.3302 0.0000 0.0000 -122828.0295 0.0000 -122828.0295 -122828.0295 0.0000 -3485.1423 -3371.1772 533610.0000 -3485.1423 -3371.1772 BRACKET: 8.73852e-08 0.000235794 370.986 388.317 390.243 PRESSURE: 251912 -3122.44 33.1246 115.215 74.643 -3453.06 158.877 134.129 86.3956 -3879.93 GPRESSURE: 251912 -3026.26 28.3912 108.18 86.92 -3332.95 132.849 155.254 76.016 -3754.33 ENERGY: 251912 3932.4066 5531.8150 4862.0029 48.1239 -142205.3838 4594.6757 408.3302 0.0000 0.0000 -122828.0295 0.0000 -122828.0295 -122828.0295 0.0000 -3485.1413 -3371.1779 533610.0000 -3485.1413 -3371.1779 BRACKET: 7.86467e-08 0.000247433 370.986 386.585 388.317 PRESSURE: 251913 -3122.43 33.1247 115.215 74.643 -3453.06 158.877 134.129 86.3957 -3879.92 GPRESSURE: 251913 -3026.26 28.3912 108.18 86.9201 -3332.95 132.849 155.254 76.016 -3754.33 ENERGY: 251913 3932.4054 5531.8146 4862.0029 48.1239 -142205.3808 4594.6745 408.3301 0.0000 0.0000 -122828.0294 0.0000 -122828.0294 -122828.0294 0.0000 -3485.1404 -3371.1785 533610.0000 -3485.1404 -3371.1785 BRACKET: 1.49429e-08 3.67206e-05 385.025 386.585 388.317 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 28.7943 PRESSURE: 251914 -3237.76 145.689 -15.2627 187.425 -3337.67 207.153 2.59279 134.181 -3264.88 GPRESSURE: 251914 -3661.42 132.322 -20.8935 184.401 -3844.83 220.436 45.2186 141.544 -3806.89 ENERGY: 251914 6649.6248 6057.1910 4871.9827 50.2504 -141968.2473 4516.3344 408.6954 0.0000 0.0000 -119414.1687 0.0000 -119414.1687 -119414.1687 0.0000 -3280.1042 -3771.0490 533610.0000 -3280.1042 -3771.0490 BRACKET: 0.004096 3413.86 -287943 -287943 1.95405e+06 PRESSURE: 251915 -3078.54 37.7184 99.1428 79.2647 -3395.91 164.541 117.921 91.9969 -3767.77 GPRESSURE: 251915 -3068.9 33.1903 91.8582 90.8397 -3377.98 147.243 140.999 87.2065 -3749.4 ENERGY: 251915 3868.3039 5508.3221 4861.7006 47.7859 -142175.0538 4577.0537 408.1628 0.0000 0.0000 -122903.7249 0.0000 -122903.7249 -122903.7249 0.0000 -3414.0738 -3398.7616 533610.0000 -3414.0738 -3398.7616 BRACKET: 0.004096 3489.56 -287943 29.9901 1.95405e+06 PRESSURE: 251916 -3082.15 37.1322 100.757 78.6757 -3401.06 163.963 119.549 91.4253 -3778.54 GPRESSURE: 251916 -3064.12 32.6018 93.4904 90.3399 -3373.2 145.836 142.419 86.1184 -3749.73 ENERGY: 251916 3869.1820 5509.5137 4861.7131 47.8128 -142178.0893 4578.7200 408.1767 0.0000 0.0000 -122902.9711 0.0000 -122902.9711 -122902.9711 0.0000 -3420.5834 -3395.6843 533610.0000 -3420.5834 -3395.6843 BRACKET: 0.00362272 3489.56 -28767.5 29.9901 1.95405e+06 PRESSURE: 251917 -3078.9 37.6584 99.3043 79.2044 -3396.42 164.483 118.084 91.9397 -3768.84 GPRESSURE: 251917 -3068.42 33.1302 92.0214 90.7885 -3377.5 147.102 141.141 87.0981 -3749.43 ENERGY: 251917 3868.3365 5508.4296 4861.7017 47.7885 -142175.3574 4577.2194 408.1641 0.0000 0.0000 -122903.7176 0.0000 -122903.7176 -122903.7176 0.0000 -3414.7187 -3398.4507 533610.0000 -3414.7187 -3398.4507 BRACKET: 0.00357539 3489.56 -2849.78 29.9901 1.95405e+06 PRESSURE: 251918 -3078.58 37.7125 99.1591 79.2588 -3395.96 164.535 117.937 91.9914 -3767.87 GPRESSURE: 251918 -3068.85 33.1844 91.8748 90.8347 -3377.93 147.229 141.013 87.1958 -3749.41 ENERGY: 251918 3868.3066 5508.3327 4861.7007 47.7861 -142175.0841 4577.0702 408.1629 0.0000 0.0000 -122903.7248 0.0000 -122903.7248 -122903.7248 0.0000 -3414.1381 -3398.7305 533610.0000 -3414.1381 -3398.7305 BRACKET: 0.00357066 3489.56 -258 29.9901 1.95405e+06 PRESSURE: 251919 -3078.55 37.7178 99.1444 79.2641 -3395.92 164.54 117.923 91.9964 -3767.78 GPRESSURE: 251919 -3068.9 33.1897 91.8598 90.8392 -3377.97 147.241 141 87.2055 -3749.4 ENERGY: 251919 3868.3042 5508.3231 4861.7006 47.7859 -142175.0569 4577.0553 408.1628 0.0000 0.0000 -122903.7249 0.0000 -122903.7249 -122903.7249 0.0000 -3414.0802 -3398.7585 533610.0000 -3414.0802 -3398.7585 BRACKET: 0.00357019 3489.56 1.19164 29.9901 1.95405e+06 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 12.8174 PRESSURE: 251920 -3020.39 33.5612 105.198 75.1623 -3340.85 159.213 123.754 86.5825 -3733.42 GPRESSURE: 251920 -3069.47 28.5886 94.5875 87.9652 -3389.18 146.299 141.851 83.9984 -3776 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251920 3842.2235 5494.7347 4860.8657 47.5984 -142173.2073 4547.6231 407.9934 0.0000 0.0000 -122972.1685 0.0000 -122972.1685 -122972.1685 0.0000 -3364.8885 -3411.5499 533610.0000 -3364.8885 -3411.5499 PRESSURE: 251921 -2967.69 29.6916 111.524 71.3476 -3290.21 153.907 129.859 81.1902 -3702.62 GPRESSURE: 251921 -3071.49 24.3374 97.6316 85.4569 -3400.66 145.254 143.043 80.6933 -3802.23 ENERGY: 251921 3841.1386 5488.5077 4860.5052 47.6098 -142171.4635 4520.1045 407.8401 0.0000 0.0000 -123005.7576 0.0000 -123005.7576 -123005.7576 0.0000 -3320.1714 -3424.7912 533610.0000 -3320.1714 -3424.7912 PRESSURE: 251922 -2878.74 22.8221 124.982 64.5877 -3202.3 143.376 142.874 70.4876 -3651.73 GPRESSURE: 251922 -3079.94 16.8844 104.651 81.5338 -3424.58 142.857 146.439 73.7947 -3853.7 ENERGY: 251922 3913.9998 5498.0216 4861.1858 48.2276 -142168.3186 4470.6899 407.5818 0.0000 0.0000 -122968.6122 0.0000 -122968.6122 -122968.6122 0.0000 -3244.2556 -3452.7420 533610.0000 -3244.2556 -3452.7420 BRACKET: 0.0020102 37.1454 -76125.6 -24158.2 79554.2 PRESSURE: 251923 -2945.01 27.9887 114.566 69.6702 -3268.14 151.443 132.798 78.6865 -3689.49 GPRESSURE: 251923 -3072.92 22.4777 99.1596 84.4138 -3406.11 144.731 143.717 79.1198 -3814.33 ENERGY: 251923 3849.1669 5488.1118 4860.4979 47.6829 -142170.6893 4507.9338 407.7742 0.0000 0.0000 -123009.5218 0.0000 -123009.5218 -123009.5218 0.0000 -3300.8808 -3431.1194 533610.0000 -3300.8808 -3431.1194 BRACKET: 0.00134013 40.9096 -24158.2 16.4609 79554.2 PRESSURE: 251924 -2947.22 28.1567 114.259 69.8356 -3270.3 151.689 132.501 78.9367 -3690.77 GPRESSURE: 251924 -3072.76 22.6608 99.0033 84.5151 -3405.56 144.785 143.646 79.2781 -3813.13 ENERGY: 251924 3848.1200 5488.0799 4860.4940 47.6737 -142170.7652 4509.1325 407.7806 0.0000 0.0000 -123009.4844 0.0000 -123009.4844 -123009.4844 0.0000 -3302.7655 -3430.4815 533610.0000 -3302.7655 -3430.4815 BRACKET: 0.00105929 40.9096 -2400.27 16.4609 79554.2 PRESSURE: 251925 -2945.23 28.0051 114.535 69.6863 -3268.36 151.468 132.768 78.7115 -3689.62 GPRESSURE: 251925 -3072.9 22.4955 99.1441 84.4235 -3406.05 144.737 143.71 79.1356 -3814.21 ENERGY: 251925 3849.0597 5488.1079 4860.4974 47.6820 -142170.6962 4508.0535 407.7748 0.0000 0.0000 -123009.5209 0.0000 -123009.5209 -123009.5209 0.0000 -3301.0683 -3431.0551 533610.0000 -3301.0683 -3431.0551 BRACKET: 0.00103121 40.9096 -225.204 16.4609 79554.2 PRESSURE: 251926 -2945.03 27.9903 114.563 69.6718 -3268.16 151.446 132.795 78.6891 -3689.5 GPRESSURE: 251926 -3072.92 22.4794 99.158 84.4147 -3406.1 144.732 143.717 79.1215 -3814.32 ENERGY: 251926 3849.1561 5488.1114 4860.4978 47.6828 -142170.6899 4507.9457 407.7742 0.0000 0.0000 -123009.5217 0.0000 -123009.5217 -123009.5217 0.0000 -3300.8995 -3431.1129 533610.0000 -3300.8995 -3431.1129 BRACKET: 0.0010284 40.9096 -7.70559 16.4609 79554.2 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 28.724 PRESSURE: 251927 -3051.01 31.5997 112.548 73.3641 -3368.55 151.799 130.475 78.8967 -3762.7 GPRESSURE: 251927 -3127.56 28.4012 100.598 88.5401 -3456.18 145.056 141.725 77.2189 -3837.4 ENERGY: 251927 3840.8497 5495.3835 4860.2728 47.7971 -142239.0393 4474.7312 407.6074 0.0000 0.0000 -123112.3977 0.0000 -123112.3977 -123112.3977 0.0000 -3394.0864 -3473.7167 533610.0000 -3394.0864 -3473.7167 PRESSURE: 251928 -3165.36 35.9758 111.211 77.8232 -3474.64 152.111 128.833 79.0634 -3841.16 GPRESSURE: 251928 -3184.69 35.2486 102.662 93.5744 -3506.28 145.263 140.362 75.1975 -3859.86 ENERGY: 251928 3868.7955 5509.5367 4860.2515 47.9687 -142307.5282 4444.4900 407.4580 0.0000 0.0000 -123169.0277 0.0000 -123169.0277 -123169.0277 0.0000 -3493.7210 -3516.9428 533610.0000 -3493.7210 -3516.9428 PRESSURE: 251929 -3419.33 47.0436 110.571 89.057 -3704.11 152.593 127.583 79.2534 -4013.94 GPRESSURE: 251929 -3306.52 51.7274 108.647 106.385 -3606.69 145.307 139.51 70.7751 -3903.01 ENERGY: 251929 4033.5262 5558.6883 4860.8190 48.4865 -142444.9244 4392.7287 407.2119 0.0000 0.0000 -123143.4637 0.0000 -123143.4637 -123143.4637 0.0000 -3712.4606 -3605.4095 533610.0000 -3712.4606 -3605.4095 BRACKET: 0.00131577 56.63 -181830 -76384.1 134732 PRESSURE: 251930 -3253.38 39.6204 110.663 81.5278 -3555.03 152.307 128.064 79.1541 -3901.24 GPRESSURE: 251930 -3227.6 40.78 104.54 97.7844 -3542.59 145.336 139.763 73.6558 -3875.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251930 3911.6521 5524.1020 4860.3631 48.1291 -142357.1941 4424.4262 407.3609 0.0000 0.0000 -123181.1609 0.0000 -123181.1609 -123181.1609 0.0000 -3569.8850 -3548.6454 533610.0000 -3569.8850 -3548.6454 BRACKET: 0.000877178 37.6971 -76384.1 -20.0998 134732 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 34.3091 PRESSURE: 251931 -3312.64 33.1451 108.798 75.1848 -3627.24 142.844 125.782 69.4564 -3994.82 GPRESSURE: 251931 -3228.91 33.6122 104.656 89.2273 -3548.67 140.515 139.535 68.3211 -3911.59 ENERGY: 251931 3910.2591 5525.1091 4859.4381 47.8354 -142434.4007 4389.7384 407.0538 0.0000 0.0000 -123294.9669 0.0000 -123294.9669 -123294.9669 0.0000 -3644.9030 -3563.0549 533610.0000 -3644.9030 -3563.0549 PRESSURE: 251932 -3383.67 27.8154 107.667 69.9875 -3707.62 133.358 124.234 59.7351 -4095.39 GPRESSURE: 251932 -3233.43 27.5479 105.442 81.7523 -3554.52 135.513 140.017 62.8265 -3945.97 ENERGY: 251932 3948.7955 5534.1543 4858.6609 47.6329 -142511.9422 4359.0876 406.7662 0.0000 0.0000 -123356.8448 0.0000 -123356.8448 -123356.8448 0.0000 -3728.8918 -3577.9736 533610.0000 -3728.8918 -3577.9736 PRESSURE: 251933 -3561.22 20.6066 107.61 63.0432 -3893.2 114.348 123.342 40.2563 -4317.66 GPRESSURE: 251933 -3252.31 18.7279 108.998 70.0522 -3565.94 125 143.081 51.3842 -4010.58 ENERGY: 251933 4146.2144 5576.0534 4857.5456 47.4852 -142668.0373 4309.5389 406.2494 0.0000 0.0000 -123324.9506 0.0000 -123324.9506 -123324.9506 0.0000 -3924.0258 -3609.6072 533610.0000 -3924.0258 -3609.6072 BRACKET: 0.00122231 61.8779 -215583 -88201.4 166517 PRESSURE: 251934 -3439.79 24.7957 107.321 67.0595 -3768.15 126.782 123.598 52.9965 -4169.16 GPRESSURE: 251934 -3238.48 23.9928 106.383 77.2084 -3558.51 131.951 140.769 58.9342 -3968.96 ENERGY: 251934 3998.9644 5545.0895 4858.2087 47.5437 -142565.8567 4340.1756 406.5784 0.0000 0.0000 -123369.2965 0.0000 -123369.2965 -123369.2965 0.0000 -3792.3656 -3588.6505 533610.0000 -3792.3656 -3588.6505 BRACKET: 0.000814873 44.346 -88201.4 -1.6307 166517 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 35.887 PRESSURE: 251935 -3424.69 24.5546 105.155 66.9858 -3759.39 130.718 120.968 56.6412 -4131.93 GPRESSURE: 251935 -3280.67 23.258 100.97 75.1242 -3599.36 133.751 134.477 61.3049 -3984.4 ENERGY: 251935 3942.6616 5530.4770 4857.0377 47.3659 -142576.3911 4310.9908 406.2104 0.0000 0.0000 -123481.6479 0.0000 -123481.6479 -123481.6479 0.0000 -3772.0022 -3621.4768 533610.0000 -3772.0022 -3621.4768 PRESSURE: 251936 -3420.72 24.8145 103.612 67.4131 -3759.84 134.641 118.961 60.2719 -4103.01 GPRESSURE: 251936 -3324.39 23.2033 96.1162 73.7242 -3639.72 135.433 128.774 63.5644 -3998.44 ENERGY: 251936 3924.2627 5522.5264 4856.2256 47.3384 -142587.1763 4286.0252 405.8654 0.0000 0.0000 -123544.9326 0.0000 -123544.9326 -123544.9326 0.0000 -3761.1912 -3654.1826 533610.0000 -3761.1912 -3654.1826 PRESSURE: 251937 -3446.27 26.9138 102.376 69.8472 -3788.53 142.433 116.796 67.4806 -4070.18 GPRESSURE: 251937 -3416.47 25.1485 88.0522 72.9987 -3719.16 138.427 119.097 67.7243 -4022.49 ENERGY: 251937 4000.7730 5526.8181 4855.7096 47.7376 -142609.4329 4248.4527 405.2447 0.0000 0.0000 -123524.6973 0.0000 -123524.6973 -123524.6973 0.0000 -3768.3250 -3719.3731 533610.0000 -3768.3250 -3719.3731 BRACKET: 0.00114481 63.2848 -230080 -101645 154509 PRESSURE: 251938 -3425.5 25.3906 102.834 68.1219 -3766.77 137.74 117.815 63.1399 -4085.98 GPRESSURE: 251938 -3360.15 23.6468 92.6647 73.1045 -3671.41 136.681 124.668 65.2731 -4008.59 ENERGY: 251938 3936.5519 5520.9912 4855.8419 47.4239 -142595.8854 4269.1736 405.6082 0.0000 0.0000 -123560.2946 0.0000 -123560.2946 -123560.2946 0.0000 -3759.4152 -3680.0502 533610.0000 -3759.4152 -3680.0502 BRACKET: 0.000763206 35.5972 -101645 25.4876 154509 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 25.1894 PRESSURE: 251939 -3326.62 18.9443 102.451 61.8485 -3674.34 142.565 117.013 67.6775 -4017.58 GPRESSURE: 251939 -3338.36 20.1657 93.2258 68.7331 -3656.18 136.367 120.432 62.8481 -4011.06 ENERGY: 251939 3877.4802 5497.0670 4855.2619 47.3609 -142575.9825 4249.7779 405.3684 0.0000 0.0000 -123643.6659 0.0000 -123643.6659 -123643.6659 0.0000 -3672.8468 -3668.5330 533610.0000 -3672.8468 -3668.5330 PRESSURE: 251940 -3237.19 12.8804 102.695 55.9576 -3588.99 147.59 116.84 72.4163 -3955.63 GPRESSURE: 251940 -3319.18 17.0218 94.1563 64.7173 -3641.67 136.109 116.609 60.4832 -4013.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251940 3852.8388 5480.1738 4854.8995 47.3721 -142556.3680 4232.8420 405.1528 0.0000 0.0000 -123683.0890 0.0000 -123683.0890 -123683.0890 0.0000 -3593.9373 -3658.0870 533610.0000 -3593.9373 -3658.0870 PRESSURE: 251941 -3086.74 1.93278 105.087 45.3559 -3439.6 158.281 118.395 82.5329 -3851.04 GPRESSURE: 251941 -3288.75 11.7496 97.1364 57.7538 -3614.87 135.806 110.206 55.9733 -4017.76 ENERGY: 251941 3906.8622 5467.2048 4854.8251 47.6133 -142517.9553 4206.2237 404.7938 0.0000 0.0000 -123630.4323 0.0000 -123630.4323 -123630.4323 0.0000 -3459.1266 -3640.4613 533610.0000 -3459.1266 -3640.4613 BRACKET: 0.0012552 52.6566 -146702 -41764.2 167476 PRESSURE: 251942 -3204.15 10.5713 102.97 53.7175 -3556.93 149.655 116.948 74.3663 -3932.71 GPRESSURE: 251942 -3312.26 15.8632 94.6324 63.2157 -3636.09 136.025 115.2 59.5599 -4014.31 ENERGY: 251942 3852.6166 5475.3805 4854.8155 47.3971 -142548.6180 4226.7648 405.0735 0.0000 0.0000 -123686.5701 0.0000 -123686.5701 -123686.5701 0.0000 -3564.5943 -3654.2195 533610.0000 -3564.5943 -3654.2195 BRACKET: 0.000836799 56.1377 -41764.2 34.9127 167476 PRESSURE: 251943 -3207.39 10.7991 102.936 53.9384 -3560.08 149.447 116.931 74.1702 -3934.96 GPRESSURE: 251943 -3312.94 15.9763 94.5803 63.363 -3636.64 136.034 115.336 59.6522 -4014.22 ENERGY: 251943 3852.3922 5475.8101 4854.8223 47.3941 -142549.3934 4227.3552 405.0812 0.0000 0.0000 -123686.5383 0.0000 -123686.5383 -123686.5383 0.0000 -3567.4758 -3654.6006 533610.0000 -3567.4758 -3654.6006 BRACKET: 0.000686578 56.1377 -4143.47 34.9127 167476 PRESSURE: 251944 -3204.47 10.5938 102.967 53.7393 -3557.24 149.634 116.946 74.3465 -3932.93 GPRESSURE: 251944 -3312.33 15.8741 94.6274 63.23 -3636.14 136.026 115.213 59.569 -4014.3 ENERGY: 251944 3852.5916 5475.4230 4854.8161 47.3968 -142548.6962 4226.8237 405.0742 0.0000 0.0000 -123686.5708 0.0000 -123686.5708 -123686.5708 0.0000 -3564.8826 -3654.2582 533610.0000 -3564.8826 -3654.2582 BRACKET: 1.66912e-05 0.0324675 -4143.47 -382.926 34.9127 PRESSURE: 251945 -3204.39 10.5883 102.968 53.734 -3557.16 149.639 116.947 74.3516 -3932.88 GPRESSURE: 251945 -3312.31 15.8715 94.6287 63.2266 -3636.13 136.026 115.21 59.567 -4014.3 ENERGY: 251945 3852.5977 5475.4126 4854.8160 47.3968 -142548.6770 4226.8093 405.0740 0.0000 0.0000 -123686.5705 0.0000 -123686.5705 -123686.5705 0.0000 -3564.8121 -3654.2486 533610.0000 -3564.8121 -3654.2486 BRACKET: 1.54293e-05 0.0324675 -4143.47 -382.926 -280.999 PRESSURE: 251946 -3204.46 10.5927 102.967 53.7383 -3557.23 149.635 116.946 74.3476 -3932.92 GPRESSURE: 251946 -3312.33 15.8737 94.6278 63.2294 -3636.14 136.026 115.213 59.5686 -4014.3 ENERGY: 251946 3852.5929 5475.4209 4854.8161 47.3968 -142548.6924 4226.8208 405.0742 0.0000 0.0000 -123686.5708 0.0000 -123686.5708 -123686.5708 0.0000 -3564.8682 -3654.2562 533610.0000 -3564.8682 -3654.2562 BRACKET: 4.07161e-07 0.000246276 -382.926 -362.169 -280.999 PRESSURE: 251947 -3204.45 10.592 102.967 53.7376 -3557.22 149.636 116.946 74.3482 -3932.91 GPRESSURE: 251947 -3312.33 15.8734 94.6279 63.229 -3636.14 136.026 115.212 59.5683 -4014.3 ENERGY: 251947 3852.5936 5475.4195 4854.8161 47.3968 -142548.6899 4226.8189 405.0742 0.0000 0.0000 -123686.5707 0.0000 -123686.5707 -123686.5707 0.0000 -3564.8592 -3654.2550 533610.0000 -3564.8592 -3654.2550 BRACKET: 1.35265e-07 3.37526e-05 -382.926 -362.169 -349.067 PRESSURE: 251948 -3204.46 10.5926 102.967 53.7382 -3557.22 149.635 116.946 74.3477 -3932.92 GPRESSURE: 251948 -3312.33 15.8737 94.6278 63.2294 -3636.14 136.026 115.213 59.5686 -4014.3 ENERGY: 251948 3852.5930 5475.4206 4854.8161 47.3968 -142548.6919 4226.8204 405.0742 0.0000 0.0000 -123686.5707 0.0000 -123686.5707 -123686.5707 0.0000 -3564.8666 -3654.2560 533610.0000 -3564.8666 -3654.2560 BRACKET: 9.23342e-08 4.648e-05 -382.926 -362.169 -359.814 PRESSURE: 251949 -3204.46 10.5927 102.967 53.7383 -3557.23 149.635 116.946 74.3476 -3932.92 GPRESSURE: 251949 -3312.33 15.8737 94.6278 63.2295 -3636.14 136.026 115.213 59.5686 -4014.3 ENERGY: 251949 3852.5929 5475.4208 4854.8161 47.3968 -142548.6923 4226.8207 405.0742 0.0000 0.0000 -123686.5707 0.0000 -123686.5707 -123686.5707 0.0000 -3564.8680 -3654.2562 533610.0000 -3564.8680 -3654.2562 BRACKET: 8.38628e-08 6.60218e-05 -382.926 -362.169 -361.934 PRESSURE: 251950 -3204.46 10.5927 102.967 53.7383 -3557.23 149.635 116.946 74.3476 -3932.92 GPRESSURE: 251950 -3312.33 15.8737 94.6278 63.2294 -3636.14 136.026 115.213 59.5686 -4014.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251950 3852.5929 5475.4209 4854.8161 47.3968 -142548.6924 4226.8208 405.0742 0.0000 0.0000 -123686.5708 0.0000 -123686.5708 -123686.5708 0.0000 -3564.8682 -3654.2562 533610.0000 -3564.8682 -3654.2562 BRACKET: 9.41272e-10 8.89234e-05 -362.169 -362.146 -361.934 PRESSURE: 251951 -3204.46 10.5927 102.967 53.7383 -3557.23 149.635 116.946 74.3476 -3932.92 GPRESSURE: 251951 -3312.33 15.8737 94.6278 63.2294 -3636.14 136.026 115.213 59.5686 -4014.3 ENERGY: 251951 3852.5929 5475.4209 4854.8161 47.3968 -142548.6924 4226.8208 405.0742 0.0000 0.0000 -123686.5708 0.0000 -123686.5708 -123686.5708 0.0000 -3564.8682 -3654.2562 533610.0000 -3564.8682 -3654.2562 BRACKET: 1.78842e-10 2.29016e-05 -362.169 -362.146 -362.125 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 20.6095 PRESSURE: 251952 -3248.82 13.6558 101.439 56.9678 -3593.82 148.41 115.01 72.8445 -3964.95 GPRESSURE: 251952 -3334.8 16.7202 94.748 65.1136 -3665.32 139.649 112.802 61.2825 -4028.86 ENERGY: 251952 3839.9605 5467.9032 4854.3643 47.3872 -142583.4536 4214.5016 404.8216 0.0000 0.0000 -123754.5153 0.0000 -123754.5153 -123754.5153 0.0000 -3602.5297 -3676.3258 533610.0000 -3602.5297 -3676.3258 PRESSURE: 251953 -3299.82 16.9326 100.177 60.411 -3635.73 147.218 113.34 71.3747 -4001.68 GPRESSURE: 251953 -3358.97 17.7602 95.0912 67.2072 -3694.96 143.212 110.63 62.941 -4043.19 ENERGY: 251953 3851.2416 5465.9758 4854.0296 47.4607 -142618.4320 4203.8271 404.5841 0.0000 0.0000 -123791.3131 0.0000 -123791.3131 -123791.3131 0.0000 -3645.7442 -3699.0395 533610.0000 -3645.7442 -3699.0395 PRESSURE: 251954 -3421.66 24.1618 98.4237 67.9732 -3735.45 144.882 110.769 68.4829 -4089.23 GPRESSURE: 251954 -3412.34 20.441 96.4176 72.0472 -3755.57 150.113 106.961 66.0508 -4071.14 ENERGY: 251954 3945.4799 5479.0225 4853.7108 47.8571 -142688.9706 4187.3851 404.1549 0.0000 0.0000 -123771.3602 0.0000 -123771.3602 -123771.3602 0.0000 -3748.7808 -3746.3494 533610.0000 -3748.7808 -3746.3494 BRACKET: 0.00121596 36.7977 -129212 -52316.5 101568 PRESSURE: 251955 -3338.28 19.2929 99.4643 62.8846 -3667.25 146.419 112.349 70.3872 -4029.35 GPRESSURE: 251955 -3376.37 18.5861 95.4455 68.7596 -3715.36 145.595 109.279 64.0314 -4052.8 ENERGY: 251955 3872.5655 5467.8751 4853.8687 47.5581 -142642.3303 4197.5039 404.4314 0.0000 0.0000 -123798.5277 0.0000 -123798.5277 -123798.5277 0.0000 -3678.2948 -3714.8449 533610.0000 -3678.2948 -3714.8449 BRACKET: 0.000810639 27.1676 -52316.5 -9.30852 101568 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 17.3523 PRESSURE: 251956 -3382.55 13.9689 96.2052 57.7291 -3704.33 139.675 108.691 63.3698 -4080.16 GPRESSURE: 251956 -3370.13 12.0608 95.3987 63.4311 -3707.28 140.733 108.014 59.2215 -4060.79 ENERGY: 251956 3884.6480 5464.2183 4853.1704 47.4097 -142695.3971 4187.5337 404.1646 0.0000 0.0000 -123854.2525 0.0000 -123854.2525 -123854.2525 0.0000 -3722.3476 -3712.7331 533610.0000 -3722.3476 -3712.7331 PRESSURE: 251957 -3432.53 8.61346 92.9483 52.5422 -3745.93 132.731 105.035 56.1528 -4134.48 GPRESSURE: 251957 -3365.98 5.46094 95.3345 58.0531 -3700.05 135.697 106.738 54.2372 -4068.59 ENERGY: 251957 3917.2676 5464.7353 4852.5939 47.3207 -142748.6598 4178.7819 403.9114 0.0000 0.0000 -123884.0490 0.0000 -123884.0490 -123884.0490 0.0000 -3770.9788 -3711.5393 533610.0000 -3770.9788 -3711.5393 PRESSURE: 251958 -3549.56 -2.21158 86.3976 42.0543 -3842.69 118.231 97.6872 41.1057 -4253.64 GPRESSURE: 251958 -3363.86 -7.9924 95.1011 47.1196 -3688.13 125.091 104.103 43.7356 -4083.67 ENERGY: 251958 4044.2970 5478.1889 4851.7931 47.3184 -142855.7354 4164.9098 403.4457 0.0000 0.0000 -123865.7824 0.0000 -123865.7824 -123865.7824 0.0000 -3881.9627 -3711.8865 533610.0000 -3881.9627 -3711.8865 BRACKET: 0.00118765 29.7964 -108022 -42503.2 88616.5 PRESSURE: 251959 -3467.95 5.12874 90.828 49.1668 -3775.3 128.12 102.657 51.3641 -4171.55 GPRESSURE: 251959 -3364.38 1.14535 95.2717 54.5433 -3695.81 132.336 105.893 50.9097 -4073.55 ENERGY: 251959 3949.4015 5467.2878 4852.2838 47.2944 -142783.2741 4173.7570 403.7545 0.0000 0.0000 -123889.4949 0.0000 -123889.4949 -123889.4949 0.0000 -3804.9356 -3711.2448 533610.0000 -3804.9356 -3711.2448 BRACKET: 0.000791766 23.7125 -42503.2 -23.1694 88616.5 PRESSURE: 251960 -3475.65 4.39695 90.3849 48.4578 -3781.67 127.15 102.16 50.3572 -4179.48 GPRESSURE: 251960 -3364.15 0.237487 95.2564 53.8049 -3694.97 131.628 105.715 50.209 -4074.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251960 3957.1942 5468.0392 4852.2254 47.2920 -142790.5070 4172.7731 403.7226 0.0000 0.0000 -123889.2606 0.0000 -123889.2606 -123889.2606 0.0000 -3812.2637 -3711.2356 533610.0000 -3812.2637 -3711.2356 BRACKET: 0.000310117 5.44596 -42503.2 -23.1694 8837.96 PRESSURE: 251961 -3468.72 5.0551 90.7835 49.0954 -3775.93 128.023 102.607 51.2642 -4172.34 GPRESSURE: 251961 -3364.35 1.05416 95.2698 54.469 -3695.73 132.266 105.875 50.8403 -4073.65 ENERGY: 251961 3950.1639 5467.3596 4852.2779 47.2941 -142783.9978 4173.6577 403.7513 0.0000 0.0000 -123889.4934 0.0000 -123889.4934 -123889.4934 0.0000 -3805.6652 -3711.2437 533610.0000 -3805.6652 -3711.2437 BRACKET: 0.000261953 5.44596 -42503.2 -23.1694 862.927 PRESSURE: 251962 -3468.03 5.12102 90.8236 49.1593 -3775.36 128.11 102.652 51.3541 -4171.63 GPRESSURE: 251962 -3364.37 1.13588 95.2716 54.5355 -3695.8 132.329 105.891 50.9027 -4073.56 ENERGY: 251962 3949.4776 5467.2950 4852.2833 47.2943 -142783.3466 4173.7471 403.7542 0.0000 0.0000 -123889.4951 0.0000 -123889.4951 -123889.4951 0.0000 -3805.0087 -3711.2448 533610.0000 -3805.0087 -3711.2448 BRACKET: 5.35165e-06 0.00166172 -23.1694 65.442 862.927 PRESSURE: 251963 -3468.02 5.12175 90.8241 49.16 -3775.36 128.111 102.652 51.3551 -4171.63 GPRESSURE: 251963 -3364.37 1.13679 95.2716 54.5363 -3695.8 132.329 105.891 50.9034 -4073.56 ENERGY: 251963 3949.4700 5467.2942 4852.2833 47.2944 -142783.3393 4173.7481 403.7543 0.0000 0.0000 -123889.4950 0.0000 -123889.4950 -123889.4950 0.0000 -3805.0014 -3711.2448 533610.0000 -3805.0014 -3711.2448 BRACKET: 4.87e-06 0.00166172 56.5806 65.442 862.927 PRESSURE: 251964 -3468.03 5.12109 90.8237 49.1593 -3775.36 128.11 102.652 51.3542 -4171.63 GPRESSURE: 251964 -3364.37 1.13597 95.2716 54.5356 -3695.8 132.329 105.891 50.9028 -4073.56 ENERGY: 251964 3949.4768 5467.2949 4852.2833 47.2943 -142783.3458 4173.7472 403.7542 0.0000 0.0000 -123889.4950 0.0000 -123889.4950 -123889.4950 0.0000 -3805.0079 -3711.2448 533610.0000 -3805.0079 -3711.2448 BRACKET: 4.82184e-06 0.00166172 64.5547 65.442 862.927 PRESSURE: 251965 -3468.03 5.12103 90.8236 49.1593 -3775.36 128.11 102.652 51.3541 -4171.63 GPRESSURE: 251965 -3364.37 1.13589 95.2716 54.5355 -3695.8 132.329 105.891 50.9027 -4073.56 ENERGY: 251965 3949.4775 5467.2950 4852.2833 47.2943 -142783.3465 4173.7471 403.7542 0.0000 0.0000 -123889.4951 0.0000 -123889.4951 -123889.4951 0.0000 -3805.0086 -3711.2448 533610.0000 -3805.0086 -3711.2448 BRACKET: 4.81702e-06 0.00166172 65.3528 65.442 862.927 PRESSURE: 251966 -3468.03 5.12102 90.8236 49.1593 -3775.36 128.11 102.652 51.3541 -4171.63 GPRESSURE: 251966 -3364.37 1.13587 95.2716 54.5355 -3695.8 132.329 105.891 50.9027 -4073.56 ENERGY: 251966 3949.4776 5467.2950 4852.2833 47.2943 -142783.3466 4173.7471 403.7542 0.0000 0.0000 -123889.4951 0.0000 -123889.4951 -123889.4951 0.0000 -3805.0087 -3711.2448 533610.0000 -3805.0087 -3711.2448 BRACKET: 5.35165e-10 3.41707e-05 65.3528 65.4329 65.442 PRESSURE: 251967 -3468.03 5.12102 90.8236 49.1593 -3775.36 128.11 102.652 51.3541 -4171.63 GPRESSURE: 251967 -3364.37 1.13588 95.2716 54.5355 -3695.8 132.329 105.891 50.9027 -4073.56 ENERGY: 251967 3949.4776 5467.2950 4852.2833 47.2943 -142783.3465 4173.7471 403.7542 0.0000 0.0000 -123889.4950 0.0000 -123889.4950 -123889.4950 0.0000 -3805.0086 -3711.2448 533610.0000 -3805.0086 -3711.2448 BRACKET: 1.01681e-10 4.49923e-05 65.4248 65.4329 65.442 PRESSURE: 251968 -3468.03 5.12102 90.8236 49.1593 -3775.36 128.11 102.652 51.3541 -4171.63 GPRESSURE: 251968 -3364.37 1.13588 95.2716 54.5355 -3695.8 132.329 105.891 50.9027 -4073.56 ENERGY: 251968 3949.4776 5467.2950 4852.2833 47.2943 -142783.3465 4173.7471 403.7542 0.0000 0.0000 -123889.4951 0.0000 -123889.4951 -123889.4951 0.0000 -3805.0087 -3711.2448 533610.0000 -3805.0087 -3711.2448 BRACKET: 5.8333e-11 1.72202e-05 65.4321 65.4329 65.442 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 18.4267 PRESSURE: 251969 -3485.44 8.4893 94.5391 52.71 -3792.3 129.493 105.937 52.4363 -4174.35 GPRESSURE: 251969 -3387.64 5.71194 98.0118 57.3664 -3710.37 130.589 107.144 49.316 -4079.71 ENERGY: 251969 3933.9128 5462.1294 4851.5394 47.1969 -142807.9079 4164.3872 403.5381 0.0000 0.0000 -123945.2042 0.0000 -123945.2042 -123945.2042 0.0000 -3817.3632 -3725.9088 533610.0000 -3817.3632 -3725.9088 PRESSURE: 251970 -3507.54 11.8709 98.3154 56.2741 -3813.31 130.889 109.282 53.5308 -4180.75 GPRESSURE: 251970 -3411.81 10.2408 100.771 60.1751 -3725.19 128.789 108.42 47.6709 -4085.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251970 3932.5812 5459.9765 4850.9364 47.1437 -142832.6382 4156.2181 403.3345 0.0000 0.0000 -123982.4479 0.0000 -123982.4479 -123982.4479 0.0000 -3833.8655 -3740.8920 533610.0000 -3833.8655 -3740.8920 PRESSURE: 251971 -3565.72 18.665 106.037 63.4331 -3867.59 133.706 116.142 55.7458 -4204.68 GPRESSURE: 251971 -3462.79 19.1398 106.331 65.7034 -3755.64 124.999 111.031 44.1985 -4097.05 ENERGY: 251971 3972.6205 5464.7367 4850.1458 47.1697 -142882.6220 4143.4450 402.9649 0.0000 0.0000 -124001.5395 0.0000 -124001.5395 -124001.5395 0.0000 -3879.3290 -3771.8300 533610.0000 -3879.3290 -3771.8300 PRESSURE: 251972 -3738.1 32.4183 122.249 77.9163 -4025.15 139.347 130.632 60.1826 -4296.93 GPRESSURE: 251972 -3575.34 36.2721 117.689 76.3771 -3819.71 116.622 116.564 36.4835 -4117.63 ENERGY: 251972 4223.6474 5510.7812 4850.1812 47.7494 -142984.6468 4132.1414 402.3762 0.0000 0.0000 -123817.7700 0.0000 -123817.7700 -123817.7700 0.0000 -4020.0622 -3837.5607 533610.0000 -4020.0622 -3837.5607 BRACKET: 0.0021148 183.77 -79494.9 25325.4 235477 PRESSURE: 251973 -3549.94 17.0216 104.149 61.7015 -3852.97 133.022 114.462 55.2072 -4197.54 GPRESSURE: 251973 -3450.15 17.0121 104.981 64.3811 -3748.19 125.937 110.391 45.0588 -4094.37 ENERGY: 251973 3957.7290 5462.4766 4850.2866 47.1472 -142870.4794 4146.0962 403.0496 0.0000 0.0000 -124003.6942 0.0000 -124003.6942 -124003.6942 0.0000 -3866.8205 -3764.2343 533610.0000 -3866.8205 -3764.2343 BRACKET: 0.000704934 21.2463 -79494.9 -10.2401 25325.4 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.8803 PRESSURE: 251974 -3465.14 19.6333 111.789 64.7314 -3764.73 125.636 121.152 47.1674 -4149.54 GPRESSURE: 251974 -3442.1 17.1478 108.372 61.7421 -3738.67 118.812 113.671 36.9262 -4128.31 ENERGY: 251974 3895.9227 5450.9272 4848.8409 47.1952 -142874.7619 4132.5170 402.6799 0.0000 0.0000 -124096.6790 0.0000 -124096.6790 -124096.6790 0.0000 -3793.1373 -3769.6919 533610.0000 -3793.1373 -3769.6919 PRESSURE: 251975 -3400.25 21.3101 119.352 66.8263 -3694.11 117.745 127.764 38.6236 -4117.3 GPRESSURE: 251975 -3436.79 16.3597 111.672 58.2184 -3729.88 111.405 116.87 28.4841 -4160.83 ENERGY: 251975 3891.6441 5449.1257 4847.7056 47.3989 -142879.9817 4123.8636 402.3627 0.0000 0.0000 -124117.8811 0.0000 -124117.8811 -124117.8811 0.0000 -3737.2190 -3775.8331 533610.0000 -3737.2190 -3775.8331 PRESSURE: 251976 -3330.29 21.8876 134.236 68.2401 -3605.7 100.411 140.747 19.9832 -4100.14 GPRESSURE: 251976 -3434.47 11.9497 117.998 48.4493 -3714.47 95.8023 123.023 10.7145 -4221.73 ENERGY: 251976 4055.6592 5474.5001 4846.4104 48.2752 -142893.2090 4121.2202 401.8854 0.0000 0.0000 -123945.2584 0.0000 -123945.2584 -123945.2584 0.0000 -3678.7090 -3790.2236 533610.0000 -3678.7090 -3790.2236 BRACKET: 0.00194602 172.623 -87999.4 22576 243537 PRESSURE: 251977 -3411.88 21.0446 117.815 66.4754 -3707.09 119.401 126.422 40.4127 -4122.59 GPRESSURE: 251977 -3437.64 16.5975 111.007 59.0124 -3731.61 112.943 116.225 30.2356 -4154.29 ENERGY: 251977 3887.8445 5448.7050 4847.9116 47.3446 -142878.8292 4125.2326 402.4232 0.0000 0.0000 -124119.3676 0.0000 -124119.3676 -124119.3676 0.0000 -3747.1875 -3774.5127 533610.0000 -3747.1875 -3774.5127 BRACKET: 0.000648674 22.6886 -87999.4 1.63286 22576 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.1399 PRESSURE: 251978 -3456.72 15.468 108.68 61.3262 -3753.31 114.267 116.328 34.6128 -4124.88 GPRESSURE: 251978 -3481.16 12.0917 100.012 53.6031 -3776.94 114.309 106.839 30.4241 -4160.89 ENERGY: 251978 3871.9612 5443.6599 4846.4661 47.2508 -142936.5624 4119.7915 402.0313 0.0000 0.0000 -124205.4015 0.0000 -124205.4015 -124205.4015 0.0000 -3778.3034 -3806.3301 533610.0000 -3778.3034 -3806.3301 PRESSURE: 251979 -3521.67 8.98543 99.2804 55.2711 -3817.47 109.003 105.969 28.6834 -4141.88 GPRESSURE: 251979 -3529.13 6.22239 88.8505 46.8557 -3823.92 115.374 97.2435 30.3156 -4166.34 ENERGY: 251979 3911.0262 5450.3307 4845.3742 47.3344 -142995.5306 4118.8622 401.6885 0.0000 0.0000 -124220.9145 0.0000 -124220.9145 -124220.9145 0.0000 -3827.0050 -3839.7979 533610.0000 -3827.0050 -3839.7979 PRESSURE: 251980 -3711.77 -6.58643 79.7524 40.5541 -3999.71 98.0154 84.522 16.365 -4219.95 GPRESSURE: 251980 -3638.23 -9.55277 66.0888 29.404 -3923.03 116.607 77.4732 29.2159 -4173.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251980 4153.6764 5499.4390 4844.2501 48.0378 -143117.2314 4130.6288 401.1502 0.0000 0.0000 -124040.0492 0.0000 -124040.0492 -124040.0492 0.0000 -3977.1426 -3911.6481 533610.0000 -3977.1426 -3911.6481 BRACKET: 0.00190095 180.865 -80138.5 31168.6 254455 PRESSURE: 251981 -3501.46 10.8928 101.94 57.0588 -3797.69 110.491 108.896 30.3577 -4135.64 GPRESSURE: 251981 -3515.25 8.00484 91.9933 48.8818 -3810.6 115.106 99.9519 30.3757 -4164.94 ENERGY: 251981 3894.5539 5447.2729 4845.6444 47.2931 -142978.8953 4118.6667 401.7795 0.0000 0.0000 -124223.6848 0.0000 -124223.6848 -124223.6848 0.0000 -3811.5972 -3830.2625 533610.0000 -3811.5972 -3830.2625 BRACKET: 0.000633649 18.2833 -80138.5 -14.1129 31168.6 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.0525 PRESSURE: 251982 -3567.2 14.1555 108.135 60.7842 -3852.6 107.233 114.148 26.4303 -4242.98 GPRESSURE: 251982 -3514.42 12.3122 101.754 52.7578 -3803.09 114.998 108.477 29.6067 -4198.01 ENERGY: 251982 3910.0074 5454.3621 4844.8271 47.3033 -143078.0469 4117.2224 401.5068 0.0000 0.0000 -124302.8179 0.0000 -124302.8179 -124302.8179 0.0000 -3887.5938 -3838.5053 533610.0000 -3887.5938 -3838.5053 PRESSURE: 251983 -3652.29 16.0315 114.395 63.1228 -3925.21 103.603 119.465 22.1305 -4365.41 GPRESSURE: 251983 -3517.28 15.0738 111.269 55.1411 -3797.38 114.615 116.713 28.5707 -4230.15 ENERGY: 251983 3982.7726 5472.7992 4844.4692 47.4672 -143178.6875 4120.1240 401.2836 0.0000 0.0000 -124309.7717 0.0000 -124309.7717 -124309.7717 0.0000 -3980.9711 -3848.2695 533610.0000 -3980.9711 -3848.2695 PRESSURE: 251984 -3880.75 15.6163 127.068 63.633 -4123.5 95.1608 130.25 12.3493 -4655.5 GPRESSURE: 251984 -3534.24 15.9008 129.526 55.3664 -3791.22 113.041 132.272 25.7086 -4291.67 ENERGY: 251984 4301.3884 5543.3168 4845.1123 48.2520 -143384.4050 4138.9292 400.9854 0.0000 0.0000 -124106.4208 0.0000 -124106.4208 -124106.4208 0.0000 -4219.9186 -3872.3744 533610.0000 -4219.9186 -3872.3744 BRACKET: 0.00181398 203.351 -71233 48253.7 288315 PRESSURE: 251985 -3615.59 15.44 111.858 62.3445 -3893.75 105.119 117.308 23.9168 -4314.14 GPRESSURE: 251985 -3515.66 14.1446 107.454 54.358 -3799.46 114.807 113.42 29.0258 -4217.27 ENERGY: 251985 3946.4771 5463.9958 4844.5587 47.3826 -143137.8576 4118.4304 401.3678 0.0000 0.0000 -124315.6452 0.0000 -124315.6452 -124315.6452 0.0000 -3941.1610 -3844.1291 533610.0000 -3941.1610 -3844.1291 BRACKET: 0.000604661 12.8273 -71233 -22.8933 48253.7 PRESSURE: 251986 -3619.11 15.5071 112.111 62.4303 -3896.77 104.971 117.524 23.7418 -4319.16 GPRESSURE: 251986 -3515.79 14.2466 107.838 54.445 -3799.24 114.79 113.752 28.9831 -4218.57 ENERGY: 251986 3949.6848 5464.7935 4844.5464 47.3899 -143141.9285 4118.5680 401.3590 0.0000 0.0000 -124315.5870 0.0000 -124315.5870 -124315.5870 0.0000 -3945.0134 -3844.5309 533610.0000 -3945.0134 -3844.5309 BRACKET: 0.000384932 12.8273 -71233 -22.8933 4802.64 PRESSURE: 251987 -3615.94 15.4469 111.883 62.3533 -3894.05 105.104 117.33 23.8995 -4314.64 GPRESSURE: 251987 -3515.68 14.155 107.493 54.3669 -3799.43 114.805 113.454 29.0216 -4217.4 ENERGY: 251987 3946.7937 5464.0747 4844.5575 47.3833 -143138.2643 4118.4438 401.3669 0.0000 0.0000 -124315.6444 0.0000 -124315.6444 -124315.6444 0.0000 -3941.5447 -3844.1690 533610.0000 -3941.5447 -3844.1690 BRACKET: 0.000362959 12.8273 -71233 -22.8933 459.646 PRESSURE: 251988 -3615.63 15.4408 111.86 62.3455 -3893.78 105.117 117.31 23.9151 -4314.19 GPRESSURE: 251988 -3515.66 14.1457 107.458 54.3589 -3799.45 114.807 113.424 29.0254 -4217.28 ENERGY: 251988 3946.5087 5464.0037 4844.5586 47.3827 -143137.8982 4118.4317 401.3677 0.0000 0.0000 -124315.6451 0.0000 -124315.6451 -124315.6451 0.0000 -3941.1993 -3844.1331 533610.0000 -3941.1993 -3844.1331 BRACKET: 0.000360762 12.8273 -71233 -22.8933 25.3579 PRESSURE: 251989 -3615.59 15.4401 111.858 62.3446 -3893.75 105.119 117.308 23.9167 -4314.15 GPRESSURE: 251989 -3515.66 14.1447 107.455 54.3581 -3799.46 114.807 113.421 29.0258 -4217.27 ENERGY: 251989 3946.4803 5463.9966 4844.5587 47.3826 -143137.8616 4118.4305 401.3677 0.0000 0.0000 -124315.6452 0.0000 -124315.6452 -124315.6452 0.0000 -3941.1648 -3844.1296 533610.0000 -3941.1648 -3844.1296 BRACKET: 2.44143e-07 5.64251e-05 -22.8933 -18.0692 25.3579 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 13.4985 PRESSURE: 251990 -3603.39 15.0972 112.969 62.4126 -3886.49 114.414 117.62 32.6546 -4294.24 GPRESSURE: 251990 -3523.19 13.2544 108.793 51.9246 -3812.02 119.978 113.843 34.2077 -4218.75 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251990 3924.4165 5465.4156 4843.9244 47.2055 -143180.1066 4118.0296 401.2354 0.0000 0.0000 -124379.8796 0.0000 -124379.8796 -124379.8796 0.0000 -3928.0400 -3851.3191 533610.0000 -3928.0400 -3851.3191 PRESSURE: 251991 -3605.94 13.7557 114.12 61.482 -3891.29 123.484 117.971 41.1676 -4285 GPRESSURE: 251991 -3534.42 11.1686 110.11 48.3001 -3825.81 124.961 114.24 39.2155 -4220.04 ENERGY: 251991 3945.7836 5475.8223 4843.5602 47.1350 -143223.5958 4120.4901 401.1431 0.0000 0.0000 -124389.6615 0.0000 -124389.6615 -124389.6615 0.0000 -3927.4085 -3860.0884 533610.0000 -3927.4085 -3860.0884 PRESSURE: 251992 -3655.22 8.18184 116.517 56.7298 -3937.03 140.967 118.768 57.5359 -4298.5 GPRESSURE: 251992 -3567.93 3.48581 112.662 37.5595 -3856.98 134.417 114.944 48.7541 -4222.07 ENERGY: 251992 4118.3286 5523.9709 4843.6807 47.3109 -143314.3242 4134.0548 401.0791 0.0000 0.0000 -124245.8992 0.0000 -124245.8992 -124245.8992 0.0000 -3963.5833 -3882.3269 533610.0000 -3963.5833 -3882.3269 BRACKET: 0.00203289 143.762 -54609.5 25718.2 186449 PRESSURE: 251993 -3603.52 14.2926 113.746 61.8873 -3888.44 120.6 117.853 38.4617 -4286.79 GPRESSURE: 251993 -3530.43 11.9654 109.688 49.5895 -3821.26 123.381 114.113 37.6261 -4219.65 ENERGY: 251993 3934.2219 5471.5058 4843.6468 47.1461 -143209.5353 4119.3900 401.1683 0.0000 0.0000 -124392.4564 0.0000 -124392.4564 -124392.4564 0.0000 -3926.2538 -3857.1108 533610.0000 -3926.2538 -3857.1108 BRACKET: 0.00067763 12.5768 -54609.5 -4.70576 25718.2 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 13.7706 PRESSURE: 251994 -3535.17 15.2015 110.668 63.2053 -3807.75 119.036 113.994 36.3743 -4215.94 GPRESSURE: 251994 -3532.25 13.0493 106.309 52.3991 -3804.98 118.066 110.611 33.5186 -4219.67 ENERGY: 251994 3895.5710 5464.3836 4842.7358 46.9707 -143226.9131 4121.2721 401.0190 0.0000 0.0000 -124454.9608 0.0000 -124454.9608 -124454.9608 0.0000 -3852.9548 -3852.2969 533610.0000 -3852.9548 -3852.2969 PRESSURE: 251995 -3479.82 15.361 107.568 63.7739 -3738.44 117.439 110.113 34.2527 -4154.83 GPRESSURE: 251995 -3537.29 13.2543 103.013 54.3346 -3789.84 112.647 107.159 29.3284 -4219.45 ENERGY: 251995 3893.1723 5464.9544 4842.0491 46.9163 -143245.5683 4125.7456 400.9029 0.0000 0.0000 -124471.8278 0.0000 -124471.8278 -124471.8278 0.0000 -3791.0317 -3848.8574 533610.0000 -3791.0317 -3848.8574 PRESSURE: 251996 -3408.16 13.3761 101.3 62.6074 -3633.85 114.114 102.283 29.8805 -4061.84 GPRESSURE: 251996 -3557.02 10.9376 96.6747 55.4977 -3762.88 101.487 100.407 20.6899 -4218.32 ENERGY: 251996 3997.1678 5488.9579 4841.3495 47.1709 -143286.6778 4142.4946 400.7697 0.0000 0.0000 -124368.7674 0.0000 -124368.7674 -124368.7674 0.0000 -3701.2812 -3846.0743 533610.0000 -3701.2812 -3846.0743 BRACKET: 0.00185978 103.06 -64025 9558.75 156661 PRESSURE: 251997 -3486.29 15.3853 107.972 63.7451 -3746.81 117.65 110.619 34.5317 -4162.23 GPRESSURE: 251997 -3536.46 13.2804 103.437 54.1354 -3791.74 113.358 107.606 29.879 -4219.49 ENERGY: 251997 3891.4343 5464.4471 4842.1257 46.9165 -143243.0760 4125.0174 400.9161 0.0000 0.0000 -124472.2188 0.0000 -124472.2188 -124472.2188 0.0000 -3798.4424 -3849.2312 533610.0000 -3798.4424 -3849.2312 BRACKET: 0.000619926 17.258 -64025 -3.07749 9558.75 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 15.1901 PRESSURE: 251998 -3484.06 12.04 108.364 60.8362 -3756.34 107.008 110.194 23.3516 -4167.73 GPRESSURE: 251998 -3538.78 10.2005 105.889 52.0278 -3805.21 107.377 107.921 24.4747 -4224.75 ENERGY: 251998 3880.6582 5466.0167 4841.1080 46.8356 -143303.0230 4130.3150 400.8055 0.0000 0.0000 -124537.2840 0.0000 -124537.2840 -124537.2840 0.0000 -3802.7068 -3856.2462 533610.0000 -3802.7068 -3856.2462 PRESSURE: 251999 -3495.34 8.00859 108.835 57.2412 -3777.58 96.2453 97.0288 14.7775 -4247.35 GPRESSURE: 251999 -3543.96 6.38128 108.411 49.1962 -3819.54 101.306 95.4837 21.707 -4293.35 ENERGY: 251999 3904.2787 5474.1094 4840.3442 46.8399 -143364.4636 4138.3350 400.7282 0.0000 0.0000 -124559.8282 0.0000 -124559.8282 -124559.8282 0.0000 -3840.0890 -3885.6186 533610.0000 -3840.0890 -3885.6186 TCL: membrane dimensions at step 1000: {17.1164402839 -17.3622619643} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4660 4669 4726 4747 4768 4828 4840 4882 4900 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5908 9849 9852 9858 9888 9918 9999 10035 10041 10056 10062 10074 10077 10161 10185 10200 10275 10293 10326 10347 10401 10416 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 15015 15024 15027 15030 15042 15060 15138 15204 15216 15294 15330 15345 15414 15492 15507 15555 15633 15636 15693 15804 16110 18949 18952 18979 19003 19015 19018 19051 19075 19114 19117 19126 19129 19132 19222 19261 19360 19375 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 32708 32792 32819 34633 34717 34744 34795 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4585 4591 4603 4654 4681 4696 4702 4717 4738 4741 4750 4771 4777 4786 4807 4819 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5254 5311 5395 5434 5548 5632 9855 9864 9867 9876 9891 9894 9906 9909 9912 9930 10011 10023 10026 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10587 10617 10653 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15093 15129 15168 15180 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 18997 19021 19090 19141 19156 19165 19177 19201 19204 19216 19234 19240 19249 19288 19291 19357 19399 19411 19477 19516 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34741 34762 34819 36567 36588 36615 36651 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 1000 TIMING: 252000 CPU: 45.7674, 0.0425053/step Wall: 45.7674, 0.0425053/step, 0 hours remaining, 85102 kB of memory in use. PRESSURE: 252000 -3495.34 8.00859 108.835 57.2412 -3777.58 96.2453 97.0288 14.7775 -4247.35 GPRESSURE: 252000 -3543.96 6.38127 108.411 49.1962 -3819.54 101.306 95.4837 21.707 -4293.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 252000 3904.2787 5474.1094 4840.3442 46.8399 -143364.4637 4138.3350 400.7282 0.0000 0.0000 -124559.8282 0.0000 -124559.8282 -124559.8282 0.0000 -3840.0890 -3885.6186 533610.0000 -3840.0890 -3885.6186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 252000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 252000 WRITING COORDINATES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART VELOCITIES REINITIALIZING VELOCITIES AT STEP 252000 TO 300 KELVIN. TCL: Running for 250000 steps PRESSURE: 252000 -829.628 26.9689 104.212 74.0435 -1187.39 124.969 106.359 40.8865 -1455 GPRESSURE: 252000 -776.521 16.3797 99.8834 62.7338 -1044.83 116.165 94.8615 47.4561 -1487.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 252000 495.9530 3129.3438 4840.1805 46.8015 -131739.1230 3940.1288 400.0354 0.0000 30763.2084 -88123.4717 299.5675 -88116.5689 -88142.4543 299.5675 -1157.3396 -1103.0095 533610.0000 -1157.3396 -1103.0095 PRESSURE: 252050 -221.136 -37.5186 -184.237 -64.8508 -274.999 74.7172 47.8623 143.905 -418.1 GPRESSURE: 252050 -259.129 28.5052 -187.587 -92.5892 -270.562 45.4024 51.7238 61.3274 -296.304 PRESSAVG: 252050 -2.30247 32.0458 46.8761 35.1436 44.281 37.8675 144.073 56.409 -33.7399 GPRESSAVG: 252050 -7.25667 33.5649 50.2371 32.3784 43.5821 35.8605 140.837 48.8188 -31.5197 ENERGY: 252050 1760.9602 8324.4358 5738.2925 169.3261 -122445.2199 2447.5776 676.7836 0.0000 18174.3340 -85153.5101 176.9789 -85039.6664 -85158.3611 175.5377 -304.7450 -275.3317 528336.2745 2.7462 1.6019 TCL: membrane dimensions at step 1100: {17.0246072602 -17.265095231} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4660 4669 4726 4747 4768 4828 4840 4882 4900 4936 4975 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 9849 9852 9858 9888 9918 9999 10014 10041 10056 10062 10074 10077 10161 10185 10200 10275 10326 10347 10401 10527 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 15015 15024 15027 15030 15042 15060 15138 15204 15216 15252 15294 15324 15330 15345 15414 15492 15507 15555 15633 15636 15693 15726 15804 16110 18949 18952 18979 19003 19018 19051 19075 19114 19117 19120 19126 19129 19132 19222 19261 19345 19360 19486 19501 19510 19525 19540 19606 19612 19681 19948 30783 30867 30894 32708 32792 32819 34633 34717 34744 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4552 4585 4591 4603 4654 4681 4696 4717 4738 4741 4750 4771 4777 4786 4819 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5311 5395 5434 5530 5548 5632 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10587 10653 10722 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15129 15168 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15684 15711 15825 15876 18958 18964 18982 19021 19090 19141 19156 19165 19177 19201 19204 19234 19249 19288 19357 19399 19411 19477 19516 19744 19786 24952 26722 27598 30792 30813 30840 30876 30882 30885 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34726 34732 34735 34741 34762 34819 36567 36588 36615 36651 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 1100 PRESSURE: 252100 -61.232 213.703 -262.304 69.5164 75.8531 -27.7119 -101.539 -31.5743 -275.238 GPRESSURE: 252100 20.6051 227.129 -195.307 2.03491 100.216 -18.3255 -148.671 -43.6725 -353.422 PRESSAVG: 252100 -23.1619 48.8976 -295.454 -79.5595 -3.99268 -93.302 -65.8702 -52.2942 -24.9788 GPRESSAVG: 252100 -22.3536 43.858 -298.816 -73.4034 0.573206 -91.7485 -61.1547 -47.78 -31.2296 Info: Initial time: 64 CPUs 0.0259298 s/step 0.150057 days/ns 87245 kB memory ENERGY: 252100 1850.4265 8681.2188 5764.6311 185.1510 -123919.8638 3210.2344 655.9619 0.0000 20715.9570 -82856.2831 201.7289 -82731.2661 -82794.6326 191.9007 -86.8724 -77.5339 523934.7835 -17.3778 -17.6700 PRESSURE: 252150 -261.278 42.0826 81.019 110.515 -381.785 -0.933691 86.9134 56.304 -136.444 GPRESSURE: 252150 -223.645 -20.326 94.2519 174.823 -308.528 0.376327 107.79 183.461 -124.753 PRESSAVG: 252150 -11.6393 59.4858 -82.6493 9.56763 -2.95046 48.8435 6.43819 70.086 35.2146 GPRESSAVG: 252150 -7.44232 59.9332 -81.3569 12.3872 -6.39217 45.283 14.1134 78.3913 35.1895 ENERGY: 252150 1899.0657 8864.1881 5769.1140 182.5258 -124328.4286 3605.1092 649.3283 0.0000 22395.8925 -80963.2049 218.0878 -80835.4494 -80853.9980 210.6371 -259.8355 -218.9756 521573.7733 6.8750 7.1183 TCL: membrane dimensions at step 1200: {16.9771024424 -17.1667222428} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4660 4669 4726 4747 4768 4828 4840 4843 4882 4900 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5836 9849 9852 9858 9888 9918 9999 10041 10056 10062 10074 10077 10161 10185 10200 10275 10326 10338 10347 10527 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15015 15024 15027 15030 15042 15060 15138 15204 15216 15252 15294 15324 15330 15345 15372 15414 15492 15507 15555 15633 15636 15693 15726 15804 16110 18949 18952 18979 19015 19018 19051 19075 19114 19117 19120 19126 19129 19132 19222 19261 19345 19360 19375 19390 19459 19486 19501 19510 19525 19540 19612 19681 19948 30867 30894 32708 32792 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4468 4471 4480 4483 4585 4603 4654 4681 4696 4717 4738 4750 4777 4786 4819 4831 4855 4861 4909 4921 4948 4957 4966 4996 5044 5068 5092 5194 5197 5200 5395 5434 5548 5632 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10587 10617 10722 10860 10917 14877 14886 14913 14916 14919 14931 14949 14973 14994 15003 15066 15102 15129 15168 15192 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 19021 19090 19141 19156 19177 19201 19204 19234 19249 19288 19357 19399 19411 19477 19516 19744 19786 24907 26722 27598 30792 30813 30876 30882 30885 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34741 34762 34819 36567 36588 36615 36651 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 1200 PRESSURE: 252200 34.54 10.9631 649.581 100.177 21.6419 -343.823 257.952 -21.8288 381.062 GPRESSURE: 252200 16.4272 77.0637 587.168 143.972 47.5183 -437.64 191.237 2.47667 490.303 PRESSAVG: 252200 -52.3395 -70.4062 394.855 35.2789 -54.724 -152.678 202.696 67.6592 -10.8057 GPRESSAVG: 252200 -57.8889 -64.4257 390.644 37.1288 -47.9379 -156.071 187.79 60.9024 -8.62176 Info: Initial time: 64 CPUs 0.0263561 s/step 0.152523 days/ns 87385 kB memory ENERGY: 252200 1993.0955 9316.9890 5839.0927 188.9316 -124564.8109 3942.1045 672.7357 0.0000 23196.6102 -79415.2518 225.8851 -79273.6694 -79304.1976 221.9628 145.7478 184.7495 516463.3320 -39.2898 -38.1495 PRESSURE: 252250 320.689 -17.9318 363.504 -80.719 455.852 -78.1349 -73.0217 188.905 400.58 GPRESSURE: 252250 271.41 19.1806 356.352 -105.799 548.134 -137.864 -21.8044 212.952 442.017 PRESSAVG: 252250 3.43615 73.6537 503.285 74.9826 -71.5272 -184.153 53.5942 120.592 -7.71565 GPRESSAVG: 252250 6.9147 65.9611 506.31 77.9804 -73.9704 -182.393 59.0308 109.969 -9.67857 ENERGY: 252250 2039.6971 9419.3628 5933.8589 189.2739 -124084.7033 3593.3647 675.2631 0.0000 24217.2814 -78016.6012 235.8243 -77872.7324 -77878.8485 231.7645 392.3733 420.5205 512424.1190 -25.2689 -25.5781 TCL: membrane dimensions at step 1300: {16.8683579823 -17.1770325793} TCL: Waters to push Up: 4435 4465 4489 4504 4534 4549 4573 4633 4636 4660 4663 4669 4726 4747 4768 4828 4840 4843 4882 4900 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5491 5533 5539 5836 9849 9852 9858 9888 9918 9999 10035 10041 10056 10062 10074 10077 10161 10185 10200 10275 10326 10338 10347 10416 10527 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15204 15216 15252 15294 15324 15330 15345 15372 15414 15492 15507 15555 15633 15636 15693 15804 16110 18949 18952 18979 19015 19018 19075 19114 19117 19126 19129 19132 19222 19261 19345 19360 19486 19501 19510 19525 19540 19612 19681 19948 30783 30867 30894 32708 32792 32819 34633 34717 34744 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4468 4471 4480 4483 4585 4591 4654 4681 4717 4738 4750 4777 4786 4819 4831 4855 4861 4909 4921 4948 4957 4966 4996 5044 5068 5092 5194 5197 5200 5395 5434 5530 5548 5632 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10455 10518 10563 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15066 15102 15129 15168 15192 15249 15282 15309 15327 15342 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 19021 19090 19141 19156 19168 19177 19201 19204 19234 19249 19288 19357 19399 19411 19477 19516 19666 19744 19786 24907 26722 27598 30792 30813 30876 30882 30885 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34741 34762 34819 36567 36588 36615 36657 36660 36666 36687 TCL: Reassign waters to push at step: 1300 PRESSURE: 252300 1.5145 -222.041 -52.4991 -363.147 -58.8285 -85.1568 -203.531 126.136 -298.579 GPRESSURE: 252300 95.0098 -226.861 -32.2405 -216.81 -37.3323 -54.0891 -198.05 199.174 -309.123 PRESSAVG: 252300 -20.1733 119.025 350.126 9.79798 32.6669 -122.558 45.9646 136.833 12.258 GPRESSAVG: 252300 -14.9106 110.71 347.55 6.18497 32.2267 -124.367 46.0105 138.368 9.05175 Info: Initial time: 64 CPUs 0.0268656 s/step 0.155472 days/ns 87435 kB memory ENERGY: 252300 2159.9071 9891.8668 5984.4114 198.8787 -123543.9251 3340.4214 666.3953 0.0000 24702.1592 -76599.8851 240.5459 -76442.0617 -76474.1183 238.8041 -118.6309 -83.8153 511126.7832 8.2505 8.7893 PRESSURE: 252350 -107.891 22.3938 22.4455 -119.455 -314.314 -172.239 197.168 -156.885 -262.352 GPRESSURE: 252350 3.35914 -109.266 -11.4444 -147.523 -344.706 -259.348 180.357 -193.061 -221.368 PRESSAVG: 252350 -26.6605 -37.9358 -62.7704 -170.707 -67.2565 -155.991 -46.7525 -68.6661 -92.9797 GPRESSAVG: 252350 -27.2924 -28.2577 -57.5797 -173.528 -68.5558 -153.998 -45.9142 -61.4422 -84.5102 ENERGY: 252350 2170.5585 10083.4195 6063.3101 209.0508 -123428.9136 3300.1083 693.9536 0.0000 25381.3267 -75527.1862 247.1596 -75365.3596 -75386.2688 245.6094 -228.1859 -187.5714 510172.0909 -62.2989 -60.1195 TCL: membrane dimensions at step 1400: {16.8386001745 -17.1657702923} TCL: Waters to push Up: 4435 4465 4489 4534 4549 4573 4633 4636 4660 4669 4726 4747 4768 4828 4840 4843 4882 4900 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5491 5533 5539 5836 9849 9852 9858 9888 9918 9999 10035 10041 10056 10062 10077 10161 10185 10200 10275 10326 10338 10347 10416 10431 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 15015 15024 15027 15030 15042 15060 15132 15138 15204 15216 15222 15252 15294 15324 15330 15345 15372 15414 15462 15492 15507 15555 15633 15636 15693 15804 16110 18949 18952 18979 19015 19018 19075 19114 19117 19126 19129 19132 19222 19261 19345 19360 19375 19486 19501 19510 19525 19540 19612 19681 19903 19948 30783 30867 30894 32708 32792 32819 34717 34744 36642 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4468 4471 4480 4483 4585 4591 4654 4681 4717 4738 4750 4777 4786 4819 4831 4855 4861 4909 4921 4957 4966 4996 5044 5068 5092 5107 5194 5197 5200 5254 5395 5434 5530 5548 5632 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15066 15078 15102 15129 15168 15192 15249 15282 15309 15327 15342 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 19021 19090 19141 19156 19168 19177 19201 19204 19216 19234 19249 19288 19357 19411 19477 19516 19666 19744 19786 24907 26722 27598 30792 30813 30876 30882 30885 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34726 34732 34735 34741 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 1400 PRESSURE: 252400 176.891 -42.0629 -49.8033 -133.008 79.164 -52.0706 285.188 -23.3871 -296.779 GPRESSURE: 252400 110.103 -86.7377 -108.987 -139.717 200.399 -122.829 341.479 11.1559 -313.896 PRESSAVG: 252400 66.9408 -71.5698 -220.894 -198.922 -99.3353 -56.5471 42.2848 -44.709 3.10174 GPRESSAVG: 252400 66.5268 -70.0878 -222.015 -206.22 -98.1627 -63.8391 39.3802 -52.9674 -3.40969 Info: Benchmark time: 64 CPUs 0.027232 s/step 0.157593 days/ns 87443 kB memory ENERGY: 252400 2181.3525 10186.7656 6035.0966 212.0170 -123424.6527 3312.7759 689.0967 0.0000 26190.1635 -74617.3850 255.0359 -74456.5632 -74450.5876 251.4267 -13.5746 -1.1314 508023.0435 -9.7642 -11.6819 PRESSURE: 252450 -176.11 -187.012 -152.926 -63.6728 -197.859 221.529 52.0354 84.5241 193.195 GPRESSURE: 252450 -109.567 -244.701 -130.801 24.9549 -236.276 335.083 209.866 142.783 255.057 PRESSAVG: 252450 0.553172 -214.705 -216.749 -167.375 -40.9167 -37.5868 114.206 -51.5905 -10.502 GPRESSAVG: 252450 8.38647 -226.624 -212.54 -156.502 -51.4075 -24.8592 107.843 -45.3938 -4.9489 ENERGY: 252450 2285.4830 10392.4801 6078.1297 202.0763 -123051.8145 2977.9997 685.0118 0.0000 26661.8020 -73768.8317 259.6286 -73599.0447 -73608.6618 256.9287 -60.2581 -30.2618 506455.3971 -16.9552 -15.9900 TCL: membrane dimensions at step 1500: {16.7751334041 -17.138217979} TCL: Waters to push Up: 4435 4456 4465 4489 4534 4549 4573 4633 4636 4660 4669 4726 4768 4828 4840 4843 4882 4900 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5491 5539 5836 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10077 10161 10200 10275 10326 10338 10347 10416 10431 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15204 15216 15222 15252 15294 15324 15330 15345 15372 15414 15492 15507 15555 15633 15636 15693 15804 16110 18949 18952 18979 19015 19018 19075 19114 19117 19126 19129 19132 19222 19261 19318 19345 19360 19486 19501 19510 19525 19540 19612 19681 19903 19948 30783 30867 30894 32708 32792 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4468 4471 4480 4483 4585 4654 4717 4738 4750 4777 4786 4795 4819 4831 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5107 5194 5197 5200 5254 5395 5434 5530 5548 5632 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10137 10167 10194 10209 10215 10239 10287 10290 10308 10320 10341 10371 10443 10455 10518 10563 10584 10587 10617 10653 10722 10860 10917 14886 14916 14919 14931 14949 14973 14994 15003 15066 15078 15093 15102 15129 15168 15180 15192 15249 15282 15309 15327 15342 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 19021 19090 19141 19156 19165 19177 19201 19204 19216 19234 19249 19288 19357 19411 19477 19516 19744 19786 26722 27598 30792 30813 30876 30882 30885 32717 32738 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 1500 PRESSURE: 252500 -50.7441 40.4595 -262.012 208.555 -147.054 161.31 -409.478 -121.891 -214.967 GPRESSURE: 252500 11.1148 73.8048 -287.982 184.539 -169.303 211.949 -330.159 -209.065 -175.304 PRESSAVG: 252500 -19.8557 32.1745 -103.169 162.695 -45.9638 314.445 -94.1483 26.3795 -87.5987 GPRESSAVG: 252500 -20.719 48.1497 -116.333 156.025 -40.5527 308.292 -95.471 31.7664 -89.9238 Info: Benchmark time: 64 CPUs 0.0276879 s/step 0.160231 days/ns 87484 kB memory TIMING: 252500 CPU: 59.3553, 0.0268154/step Wall: 59.3552, 0.0268154/step, 1.85846 hours remaining, 87484 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 252500 2360.9726 10666.3219 6043.8527 208.8745 -123065.9661 3106.1608 692.2813 0.0000 26994.9054 -72992.5969 262.8723 -72817.1531 -72832.3421 261.2067 -137.5884 -111.1640 504577.9280 -51.1394 -50.3985 PRESSURE: 252550 398.199 18.9636 183.121 110.4 -56.0882 -97.2159 -66.4112 73.7708 293.916 GPRESSURE: 252550 412.759 -38.4196 161.138 -10.9517 11.8861 -230.467 4.55925 66.3559 284.177 PRESSAVG: 252550 17.9033 -3.19393 133.238 147.976 -126.05 138.656 -137.927 119.243 77.3984 GPRESSAVG: 252550 19.8653 -13.3279 136.069 145.29 -123.957 147.994 -136.472 102.656 81.3538 ENERGY: 252550 2379.1762 10648.6449 6068.4414 227.7726 -122968.1371 3212.5507 705.2177 0.0000 27388.1027 -72338.2308 266.7012 -72162.2656 -72167.3956 264.6420 212.0089 236.2743 502487.1549 -10.2496 -7.5794 TCL: membrane dimensions at step 1600: {16.7655217227 -17.1515390618} TCL: Waters to push Up: 4435 4456 4465 4489 4534 4549 4573 4594 4633 4636 4660 4669 4726 4768 4828 4840 4882 4900 4936 4975 5083 5173 5233 5284 5329 5407 5410 5449 5491 5533 5539 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10074 10077 10161 10185 10200 10275 10326 10338 10347 10416 10431 10527 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14946 14958 14982 15015 15027 15030 15042 15060 15138 15204 15216 15222 15252 15294 15324 15330 15345 15372 15414 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19075 19114 19117 19126 19129 19132 19222 19261 19318 19345 19360 19375 19486 19501 19510 19525 19540 19612 19681 19948 30783 30867 30894 32708 32792 32819 34633 34717 34744 36642 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4471 4480 4483 4585 4651 4654 4717 4738 4750 4771 4777 4786 4819 4831 4855 4861 4909 4921 4948 4957 4966 5044 5068 5092 5107 5194 5197 5200 5254 5395 5434 5530 5548 5632 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10128 10137 10167 10194 10209 10215 10239 10287 10308 10320 10341 10350 10371 10443 10455 10518 10563 10584 10587 10617 10680 10722 10860 10917 14886 14916 14919 14931 14973 14994 15003 15066 15078 15102 15129 15168 15249 15282 15309 15327 15342 15396 15486 15513 15522 15615 15684 15711 15825 15876 18958 18964 18982 19021 19090 19141 19156 19165 19177 19201 19204 19216 19234 19249 19288 19357 19411 19477 19516 19744 26722 27598 30792 30813 30876 30882 30885 30912 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34726 34732 34735 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 1600 PRESSURE: 252600 -137.569 -8.44226 -31.9582 158.797 -74.1488 -314.918 -87.9043 114.752 -554.919 GPRESSURE: 252600 -183.875 14.2945 41.2693 149.328 -44.3332 -200.761 -81.3171 80.188 -440.831 PRESSAVG: 252600 110.415 -193.486 260.309 -31.5781 117.347 -183.404 84.6945 198.581 -16.343 GPRESSAVG: 252600 106.66 -197.298 266.159 -27.8007 120.624 -182.313 84.577 204.675 -12.9796 Info: Benchmark time: 64 CPUs 0.0283835 s/step 0.164256 days/ns 87560 kB memory ENERGY: 252600 2442.2462 10734.7951 6131.8909 218.7649 -122944.0449 3211.2739 714.5469 0.0000 27771.5399 -71718.9871 270.4351 -71540.4133 -71540.0020 268.6987 -255.5458 -223.0128 501464.3366 70.4728 71.4347 PRESSURE: 252650 195.827 -301.63 31.0463 -284.16 -27.1715 -66.2321 -48.8629 84.3816 -215.247 GPRESSURE: 252650 230.795 -277.489 158.902 -302.021 43.1079 -93.1967 -5.82393 165.129 -250.981 PRESSAVG: 252650 8.72998 -200.681 67.4452 -85.5342 -91.5771 -150.08 19.1077 160.087 43.6654 GPRESSAVG: 252650 14.0404 -195.757 71.5886 -91.3548 -93.8058 -157.75 16.2645 165.891 44.2301 ENERGY: 252650 2411.2006 10913.2503 6145.1533 227.6299 -122878.7711 3206.0762 726.1790 0.0000 28131.9859 -71117.2959 273.9451 -70931.0085 -70948.3465 271.7809 -15.5307 7.6408 500778.5094 -13.0606 -11.8451 TCL: membrane dimensions at step 1700: {16.7481508437 -17.1361063172} TCL: Waters to push Up: 4435 4456 4465 4474 4489 4534 4549 4573 4633 4636 4660 4669 4726 4768 4828 4840 4882 4900 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5491 5533 5539 5836 9849 9852 9858 9888 9918 9999 10035 10050 10056 10062 10074 10077 10161 10185 10200 10275 10326 10347 10416 10431 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15204 15216 15222 15252 15294 15324 15330 15345 15372 15393 15408 15414 15492 15507 15555 15561 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19075 19114 19117 19120 19132 19222 19261 19318 19345 19360 19375 19486 19501 19510 19525 19540 19612 19681 19903 19948 30783 30867 30894 32708 32792 32819 34717 34744 36558 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4471 4480 4483 4585 4651 4654 4717 4738 4750 4771 4777 4786 4819 4831 4855 4861 4909 4921 4948 4957 4966 5068 5092 5107 5194 5197 5200 5254 5395 5404 5434 5530 5548 5632 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 9954 10011 10023 10026 10098 10104 10113 10119 10128 10137 10167 10194 10215 10239 10308 10320 10323 10341 10371 10443 10455 10518 10563 10566 10587 10617 10680 10722 10860 10917 14877 14886 14916 14919 14931 14973 14994 15003 15039 15066 15078 15102 15129 15168 15180 15249 15282 15309 15327 15342 15396 15486 15513 15522 15549 15615 15684 15711 15825 15876 18964 18982 19021 19090 19141 19156 19165 19177 19201 19204 19249 19288 19357 19411 19477 19516 19744 19786 24907 26722 27598 30792 30813 30876 30882 30885 30912 32717 32738 32801 32807 32810 32816 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 1700 PRESSURE: 252700 -188.765 -12.7456 193.603 -195.014 134.247 343.794 166.139 6.26868 315.435 GPRESSURE: 252700 -66.463 88.8548 -25.0499 -212.484 84.8626 296.208 142.941 92.4692 309.406 PRESSAVG: 252700 37.5018 -50.4941 53.832 -129.647 68.1598 127.143 -14.7499 -8.40226 17.8666 GPRESSAVG: 252700 44.5053 -41.8489 46.5234 -129.662 76.5603 122.253 -17.4671 -11.5421 6.86703 ENERGY: 252700 2478.4087 11131.6622 6188.0631 234.8192 -122532.4181 3061.4063 724.5769 0.0000 28166.2548 -70547.2268 274.2788 -70362.5715 -70358.4170 274.7942 86.9721 109.2686 499620.5214 41.1761 42.6442 PRESSURE: 252750 187.848 229.792 -159.103 22.2419 -67.884 -0.832605 -229.942 -243.712 -16.2905 GPRESSURE: 252750 200.088 360.893 -93.6525 -123.862 -27.1067 106.527 -206.624 -254.674 33.9497 PRESSAVG: 252750 -19.3092 232.261 86.8087 52.0313 -46.1014 380.164 18.0517 21.6621 13.8882 GPRESSAVG: 252750 -15.3879 234.957 81.7495 56.4158 -54.3896 387.121 17.406 18.2507 20.5585 ENERGY: 252750 2580.8599 11135.7947 6214.1174 231.1766 -122566.7453 3055.1866 754.5739 0.0000 28609.7800 -69985.2563 278.5978 -69795.1412 -69800.2443 276.7492 34.5577 68.9771 498178.1742 -17.1742 -16.4063 TCL: membrane dimensions at step 1800: {16.7203130715 -17.1920955439} TCL: Waters to push Up: 4435 4456 4465 4474 4489 4534 4549 4573 4633 4636 4660 4669 4726 4768 4840 4882 4900 4975 5083 5173 5233 5284 5329 5407 5410 5449 5491 5533 5539 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10161 10185 10200 10275 10326 10347 10416 10431 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15204 15216 15252 15294 15324 15330 15345 15372 15393 15408 15414 15492 15507 15555 15561 15633 15693 15804 16110 18949 18952 18979 19015 19018 19075 19114 19117 19126 19132 19222 19261 19318 19345 19360 19375 19486 19501 19510 19525 19540 19606 19612 19681 19903 19948 30783 30894 32708 32792 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4471 4480 4483 4585 4651 4654 4717 4738 4750 4771 4777 4786 4819 4831 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5194 5197 5200 5254 5317 5395 5404 5434 5530 5548 5632 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10128 10137 10167 10194 10215 10239 10308 10320 10341 10371 10443 10455 10518 10563 10566 10587 10617 10653 10680 10722 10917 14877 14886 14916 14919 14931 14973 14994 15003 15066 15078 15093 15102 15129 15168 15180 15249 15282 15309 15327 15342 15396 15486 15513 15522 15549 15615 15684 15711 15825 15876 18958 18964 18982 19021 19090 19141 19156 19165 19168 19177 19201 19204 19249 19288 19357 19411 19477 19516 19744 19786 24907 26722 27598 30792 30813 30840 30876 30882 30885 30912 32717 32738 32765 32801 32807 32810 32816 32837 34642 34663 34726 34732 34735 34762 34819 36567 36588 36657 36660 36666 36744 TCL: Reassign waters to push at step: 1800 PRESSURE: 252800 51.1467 104.232 96.3331 -127.846 149.71 26.1589 76.4999 30.4563 -308.859 GPRESSURE: 252800 70.4161 140.661 99.0737 -198.856 207.381 42.6965 117.686 50.1857 -326.583 PRESSAVG: 252800 -42.2315 140.384 8.41457 -71.3796 29.2428 173.101 -21.4775 81.1443 -72.5402 GPRESSAVG: 252800 -43.8037 131.583 17.4835 -68.4141 35.6976 176.737 -15.2979 80.777 -71.7028 ENERGY: 252800 2549.2389 11311.3512 6189.1109 227.8231 -122176.6333 2810.6514 723.0046 0.0000 28811.4110 -69554.0421 280.5612 -69361.3071 -69366.7028 279.6437 -36.0008 -16.2620 497686.3020 -28.5097 -26.6030 PRESSURE: 252850 -537.753 -158.062 184.376 -394.846 -186.473 -524.344 94.1053 -41.4928 -405.711 GPRESSURE: 252850 -448.936 -138.588 225.09 -401.237 -193.726 -638.232 -66.7187 -20.6554 -406.623 PRESSAVG: 252850 58.9524 -0.033172 170.626 -279.094 -10.3106 -92.935 90.8919 148.126 -98.6149 GPRESSAVG: 252850 61.1947 10.0363 163.419 -283.479 -13.7629 -105.671 74.2891 150.846 -90.8752 ENERGY: 252850 2622.5531 11450.4483 6239.8500 246.3059 -122220.7577 2739.5294 735.6377 0.0000 29024.5099 -69161.9233 282.6363 -68964.7043 -68979.3920 282.0066 -376.6456 -349.7618 496118.5786 -16.6577 -14.4812 TCL: membrane dimensions at step 1900: {16.6729266688 -17.1954934352} TCL: Waters to push Up: 4435 4456 4465 4474 4489 4534 4549 4573 4633 4636 4660 4669 4726 4768 4828 4840 4843 4882 4900 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5491 5533 5539 9849 9852 9858 9888 9918 9999 10035 10050 10056 10062 10161 10185 10200 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15204 15216 15252 15294 15330 15345 15372 15414 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19075 19114 19117 19126 19132 19222 19261 19318 19345 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19948 30783 30894 32708 32735 32792 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4471 4480 4585 4651 4654 4717 4738 4771 4777 4786 4819 4831 4855 4861 4909 4921 4957 4966 4996 5068 5092 5194 5197 5200 5254 5404 5434 5530 5548 5632 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10128 10137 10167 10209 10215 10239 10290 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10587 10617 10653 10680 10722 10860 10917 14877 14886 14916 14919 14931 14973 14994 15003 15039 15066 15102 15129 15168 15249 15282 15309 15327 15342 15396 15486 15513 15522 15549 15615 15684 15711 15825 15876 18964 18982 18997 19021 19090 19141 19156 19177 19201 19204 19249 19288 19291 19357 19411 19477 19516 19519 19744 19786 24907 26722 27598 30792 30813 30840 30876 30882 30885 30912 32717 32738 32765 32801 32807 32810 32816 32837 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36657 36660 36666 36744 TCL: Reassign waters to push at step: 1900 PRESSURE: 252900 289.431 -139.078 -16.1221 78.1988 166.252 -486.783 39.6338 228.087 81.0073 GPRESSURE: 252900 195.148 -77.188 -45.9076 78.272 286.073 -448.68 64.0003 318.307 176.26 PRESSAVG: 252900 -53.9558 -89.7734 82.7587 -137.323 -47.8763 -504.901 57.8237 186.59 -78.4932 GPRESSAVG: 252900 -47.0909 -88.4853 80.0356 -133.265 -52.7998 -496.58 76.523 190.117 -76.6154 ENERGY: 252900 2595.3101 11410.0713 6233.5720 216.7409 -122422.4149 3208.7659 730.7789 0.0000 29139.8949 -68887.2810 283.7599 -68688.8429 -68697.7645 284.1872 178.8966 219.1604 494771.7621 -60.1084 -58.8354 PRESSURE: 252950 -34.1825 -324.426 -237.824 201.399 -211.635 -65.9862 47.6565 14.4376 399.223 GPRESSURE: 252950 -111.612 -256.253 -316.279 128.95 -152.695 -72.4521 -2.6672 -110.384 487.631 PRESSAVG: 252950 -95.5029 -289.005 -144.295 118.605 -21.2499 -249.98 3.86781 131.768 84.3163 GPRESSAVG: 252950 -109.003 -297.089 -148.175 113.829 -4.20319 -258.368 -1.61469 129.424 80.0934 ENERGY: 252950 2600.3110 11563.7939 6248.8377 261.3255 -122249.1673 2937.2388 717.8442 0.0000 29356.4797 -68563.3364 285.8690 -68363.0167 -68374.6347 285.8063 51.1354 74.4412 494944.6519 -10.8122 -11.0376 TCL: membrane dimensions at step 2000: {16.6365642157 -17.2035980252} TCL: Waters to push Up: 4435 4456 4465 4474 4489 4534 4549 4573 4633 4636 4660 4663 4669 4726 4768 4840 4843 4882 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 9849 9852 9858 9888 9918 9999 10035 10050 10056 10062 10161 10185 10200 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14880 14889 14904 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15138 15216 15222 15252 15294 15330 15345 15372 15414 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19075 19114 19117 19126 19132 19222 19261 19318 19345 19360 19375 19486 19501 19510 19525 19540 19612 19681 19948 25207 30783 30894 32708 32735 32792 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4471 4480 4585 4651 4654 4717 4738 4771 4777 4786 4819 4831 4855 4861 4909 4921 4957 4966 5068 5092 5194 5197 5200 5254 5434 5530 5548 5632 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10128 10137 10167 10209 10215 10239 10290 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10587 10617 10653 10680 10722 10917 14877 14886 14916 14919 14931 14973 14994 15003 15039 15066 15102 15129 15168 15249 15282 15309 15327 15396 15486 15513 15522 15549 15615 15684 15711 15825 15876 18964 18982 18997 19021 19090 19141 19156 19165 19177 19201 19204 19234 19249 19288 19357 19411 19477 19516 19744 19786 24907 26722 27598 30792 30813 30840 30876 30882 30885 30912 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 2000 PRESSURE: 253000 -304.233 -155.445 -175.694 244.369 -332.365 138.583 -42.0485 -214.262 315.911 GPRESSURE: 253000 -179.014 -236.678 -61.182 392.31 -371.674 79.3919 42.864 -296.776 310.07 PRESSAVG: 253000 27.9371 -358.939 -281.061 96.99 -21.0688 21.2028 -17.5432 -177.191 -29.2878 GPRESSAVG: 253000 39.5759 -350.884 -276.654 107.718 -37.0163 19.035 -25.3508 -183.08 -29.5739 TIMING: 253000 CPU: 74.0794, 0.0294483/step Wall: 74.0794, 0.0294483/step, 2.03684 hours remaining, 87666 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 253000 2668.7261 11615.8731 6233.6284 266.0893 -121781.1194 2553.0424 718.9523 0.0000 29386.1772 -68338.6304 286.1582 -68135.6889 -68149.1810 287.3538 -106.8955 -80.2060 494208.0622 -7.4732 -9.0047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 253000 WRITING COORDINATES TO DCD FILE AT STEP 253000 WRITING COORDINATES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 253050 139.591 105.924 -145.561 -25.3347 93.9466 31.5436 -327.099 -321.338 238.478 GPRESSURE: 253050 63.5343 128.01 -203.004 76.5223 180.3 151.675 -132.359 -195.034 319.292 PRESSAVG: 253050 -34.8998 -59.2232 75.0506 50.4419 10.8352 203.734 105.385 -133.119 -6.80472 GPRESSAVG: 253050 -40.6149 -61.4598 78.7417 50.1052 12.0419 205.675 109.302 -131.825 -3.91693 ENERGY: 253050 2582.0837 11541.3869 6237.8980 251.0613 -122040.0870 2776.3662 740.2691 0.0000 29728.1661 -68182.8557 289.4884 -67980.0416 -67987.4138 287.9616 157.3384 187.7088 493092.0162 -10.2898 -10.8300 TCL: membrane dimensions at step 2100: {16.6532776374 -17.2268673544} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4534 4540 4549 4573 4633 4636 4660 4663 4669 4726 4768 4840 4843 4882 4900 4915 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10077 10161 10200 10275 10326 10347 10416 10431 10662 10671 10737 10740 14871 14880 14889 14904 14910 14958 14982 15015 15027 15030 15042 15060 15138 15216 15222 15240 15252 15294 15324 15330 15345 15372 15393 15414 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19075 19114 19117 19126 19132 19222 19261 19318 19345 19360 19375 19459 19486 19501 19510 19525 19540 19612 19681 19948 25207 30783 30894 32708 32792 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4471 4480 4585 4651 4654 4717 4738 4771 4777 4786 4819 4831 4855 4861 4909 4921 4957 4966 5068 5092 5107 5194 5197 5200 5254 5434 5530 5548 5632 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10128 10137 10209 10215 10239 10290 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10566 10587 10617 10680 10722 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15039 15066 15078 15102 15168 15249 15282 15309 15327 15396 15486 15513 15522 15549 15615 15684 15711 15825 15876 18964 18982 19021 19090 19141 19156 19165 19168 19177 19201 19234 19249 19288 19291 19357 19399 19411 19477 19516 19531 19744 19786 24907 25393 26722 27598 30792 30813 30840 30876 30882 30885 30912 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 2100 PRESSURE: 253100 -235.813 104.149 934.458 -154.163 -167.011 219.092 485.23 -32.0035 -11.3491 GPRESSURE: 253100 -237.745 77.4308 699.799 -95.1518 -166.22 282.282 370.93 -16.8768 23.3752 PRESSAVG: 253100 -101.437 78.3129 259.895 -142.01 63.423 273.418 -111.48 -60.5379 -19.8443 GPRESSAVG: 253100 -106.617 84.2645 256.644 -145.305 65.8641 274.87 -114.504 -64.1647 -23.7561 ENERGY: 253100 2683.9533 11657.2648 6278.6756 234.0885 -121940.2067 2645.3897 740.7475 0.0000 29762.5550 -67937.5323 289.8233 -67737.2118 -67727.2931 289.1945 -138.0580 -126.8630 493745.3707 -19.2862 -21.5029 PRESSURE: 253150 -261.856 -116.012 211.716 -221.313 -34.1884 -119.47 129.916 -78.1114 -700.949 GPRESSURE: 253150 -151.68 -67.4445 169.969 -275.27 4.6814 -105.105 199.148 -182.743 -744.49 PRESSAVG: 253150 104.34 -16.1507 490.246 -208.541 -6.86083 27.6338 161.379 -59.6889 61.5499 GPRESSAVG: 253150 107.85 -19.0212 479.284 -209.083 -12.0019 32.2634 172.82 -57.4799 56.904 ENERGY: 253150 2710.9471 11661.3101 6319.7128 229.4516 -122219.4832 2836.9154 735.0706 0.0000 29978.3616 -67747.7141 291.9248 -67539.6857 -67552.8874 291.2156 -332.3312 -297.1629 492908.6945 53.0095 50.9174 TCL: membrane dimensions at step 2200: {16.6881731373 -17.2602653646} TCL: Waters to push Up: 4435 4456 4465 4474 4489 4504 4534 4549 4573 4594 4633 4636 4660 4669 4726 4768 4828 4834 4840 4843 4900 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10077 10161 10200 10275 10326 10347 10416 10431 10527 10662 10671 10737 10740 14871 14880 14889 14904 14910 14946 14958 14982 15015 15027 15030 15042 15060 15132 15138 15216 15222 15240 15294 15324 15330 15345 15372 15393 15414 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19075 19114 19117 19126 19132 19222 19261 19318 19345 19360 19375 19459 19486 19501 19510 19525 19540 19612 19681 19948 25207 30783 30867 30894 32708 32792 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4429 4444 4459 4471 4480 4585 4603 4651 4654 4717 4738 4771 4777 4786 4819 4855 4861 4909 4921 4957 4966 4996 5068 5092 5107 5194 5197 5200 5254 5317 5434 5530 5548 5632 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10128 10137 10209 10215 10239 10290 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10587 10617 10653 10680 10722 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15039 15066 15078 15102 15168 15249 15282 15309 15327 15396 15486 15513 15522 15549 15615 15711 15825 15876 18958 18964 18982 19021 19048 19090 19141 19156 19165 19168 19177 19201 19234 19288 19291 19357 19399 19411 19477 19516 19531 19786 24907 25393 26722 27598 30792 30813 30840 30876 30882 30885 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 2200 PRESSURE: 253200 -16.0864 -94.5488 200.495 -42.5618 -367.789 -183.527 262.318 42.7306 231.957 GPRESSURE: 253200 50.8659 -67.0343 306.866 -155.603 -261.905 -172.591 197.288 82.9498 198.135 PRESSAVG: 253200 -67.3332 -46.7855 153.606 -91.6625 7.5846 -91.6274 205.308 76.1777 -24.9995 GPRESSAVG: 253200 -63.6422 -58.0092 172.328 -92.6168 10.0557 -95.5813 198.366 75.727 -23.2533 ENERGY: 253200 2669.1775 11716.6164 6285.2992 243.3329 -122126.8779 2684.4732 738.3060 0.0000 30047.6070 -67742.0657 292.5991 -67538.3441 -67530.6423 290.6351 -50.6394 -4.3011 492586.5044 -28.2494 -25.6133 PRESSURE: 253250 -205.166 -225.748 -364.282 -151.158 562.07 21.2581 -16.5263 144.073 175.416 GPRESSURE: 253250 -100.055 -154.545 -395.786 -144.288 492.22 35.2538 -186.999 284.408 161.276 PRESSAVG: 253250 -78.8042 -25.9155 -122.171 76.7723 -34.117 -129.524 -16.5043 59.9959 -105.749 GPRESSAVG: 253250 -74.8547 -19.7061 -141.428 70.8799 -30.6722 -125.523 -13.8779 54.7392 -105.955 ENERGY: 253250 2668.6376 11808.9816 6313.0168 254.8015 -121947.1280 2644.8632 756.7990 0.0000 29895.3671 -67604.6612 291.1166 -67396.4003 -67401.4620 291.6368 177.4400 184.4800 491529.2812 -72.8900 -70.4941 TCL: membrane dimensions at step 2300: {16.7276482534 -17.2500546984} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4504 4534 4540 4549 4573 4594 4633 4636 4648 4660 4669 4726 4747 4768 4828 4840 4900 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9888 9918 9999 10035 10050 10056 10062 10077 10161 10200 10275 10326 10416 10431 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14946 14958 14982 15015 15027 15030 15042 15060 15138 15204 15216 15240 15252 15291 15294 15324 15330 15345 15372 15393 15414 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19075 19114 19117 19126 19132 19222 19261 19318 19345 19360 19375 19459 19486 19501 19510 19525 19540 19612 19681 19903 19948 25207 30783 30867 30894 32708 32735 32792 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4429 4432 4444 4459 4585 4651 4654 4684 4717 4738 4771 4777 4786 4819 4831 4855 4861 4909 4921 4948 4957 4966 5044 5068 5092 5107 5194 5197 5200 5254 5434 5530 5548 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10119 10128 10137 10167 10209 10215 10239 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10587 10617 10680 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15066 15078 15102 15168 15249 15282 15309 15327 15396 15486 15513 15522 15549 15615 15711 15825 15876 18958 18964 18982 19021 19090 19141 19156 19165 19168 19177 19201 19234 19288 19291 19357 19411 19477 19516 19519 19744 19786 24907 25393 26722 27598 30792 30813 30876 30882 30885 30912 32717 32738 32765 32801 32807 32810 32816 32837 32894 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 2300 PRESSURE: 253300 -123.954 -35.8741 -320.051 -122.142 -45.7893 -31.6149 27.7788 92.3684 -263.258 GPRESSURE: 253300 -62.9614 -167.582 -257.139 -105.395 -129.809 -62.1449 29.5578 121.117 -128.888 PRESSAVG: 253300 15.8598 -79.8793 -284.762 -136.196 29.7642 -92.2726 86.0111 30.0817 46.1391 GPRESSAVG: 253300 17.3647 -85.7765 -279.993 -123.66 21.3633 -95.2606 80.718 27.198 45.3801 ENERGY: 253300 2684.8752 11796.5363 6302.1981 253.2283 -121557.4316 2394.0010 735.3390 0.0000 30125.2904 -67265.9634 293.3556 -67055.0257 -67069.7071 291.8767 -144.3337 -107.2196 492375.6482 30.5877 28.0360 PRESSURE: 253350 290.629 123.658 -69.6904 189.339 -153.953 -141.32 59.0335 35.425 166.755 GPRESSURE: 253350 260.52 110.684 -120.277 286.572 -131.168 -145.843 135.218 -111.462 276.124 PRESSAVG: 253350 93.8602 32.9837 -250.459 -8.37358 -47.1004 -72.6172 -37.2457 75.0722 29.3946 GPRESSAVG: 253350 90.5613 29.1009 -239.628 -5.48621 -43.7265 -65.5039 -26.8978 62.2759 31.8169 ENERGY: 253350 2736.9463 11880.5696 6290.1843 235.7023 -121702.5935 2573.2788 731.2474 0.0000 30176.8498 -67077.8151 293.8576 -66867.7187 -66873.9929 293.8006 101.1434 135.1583 491726.9052 25.3848 26.2172 TCL: membrane dimensions at step 2400: {16.6879601917 -17.2577489956} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4534 4540 4549 4573 4633 4636 4648 4660 4669 4726 4768 4828 4840 4900 4915 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 5836 9849 9852 9858 9888 9918 9999 10035 10050 10056 10062 10077 10161 10200 10275 10326 10416 10431 10527 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14958 14982 15015 15027 15030 15042 15060 15138 15204 15216 15240 15252 15267 15291 15294 15324 15345 15372 15393 15408 15414 15435 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19075 19114 19117 19126 19132 19222 19261 19318 19345 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19948 25207 30867 30894 32708 32792 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4429 4444 4459 4585 4591 4651 4654 4684 4717 4738 4771 4777 4786 4819 4831 4855 4861 4909 4921 4948 4957 4966 5068 5092 5107 5194 5197 5200 5254 5434 5530 5548 5632 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10128 10137 10167 10215 10239 10287 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10587 10617 10653 10680 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15066 15102 15168 15249 15282 15309 15327 15396 15486 15513 15522 15549 15615 15711 15825 15876 18958 18964 18982 19021 19060 19090 19141 19156 19165 19177 19234 19288 19291 19411 19477 19516 19531 19744 19786 24907 25393 26722 27598 30792 30813 30840 30876 30882 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34762 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 2400 PRESSURE: 253400 -530.206 -134.046 282.129 -47.2164 -100.478 -62.8687 149.614 189.889 -229.452 GPRESSURE: 253400 -404.733 45.8454 208.999 -101.449 -81.7138 104.016 85.5063 141.979 -236.764 PRESSAVG: 253400 11.1703 147.373 234.726 216.4 64.541 -142.599 224.859 72.5122 4.84901 GPRESSAVG: 253400 13.2187 150.99 223.523 207.613 69.7254 -139.093 229.822 91.8526 -2.00268 ENERGY: 253400 2794.5135 11912.2561 6329.4832 226.6619 -121779.9774 2581.6500 750.8967 0.0000 30231.6252 -66952.8908 294.3910 -66745.4843 -66737.8328 294.6703 -286.7120 -241.0704 491568.2624 26.8535 26.9805 PRESSURE: 253450 -34.5534 -228.857 -154.055 -210.867 -487.082 -366.699 -249.39 -310.961 -189.838 GPRESSURE: 253450 -7.36799 -210.235 -88.7917 -279.325 -536.462 -334.969 -238.885 -317.923 -79.0276 PRESSAVG: 253450 87.8637 -48.1726 145.962 -9.07765 -46.2866 -28.2958 14.4294 139.662 -17.339 GPRESSAVG: 253450 78.2313 -56.6268 148.221 -7.56185 -47.1334 -35.3418 14.3702 141.077 -8.21939 ENERGY: 253450 2758.2208 11958.0142 6313.1293 243.3510 -121816.8073 2587.2235 747.5203 0.0000 30396.2606 -66813.0876 295.9942 -66601.1653 -66607.8797 295.2758 -237.1578 -207.6191 491800.9320 8.0794 7.6262 TCL: membrane dimensions at step 2500: {16.7540715209 -17.2488941338} TCL: Waters to push Up: 4435 4456 4465 4474 4489 4534 4540 4549 4573 4594 4633 4636 4648 4660 4669 4726 4747 4768 4813 4828 4834 4840 4843 4900 4915 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9888 9918 9999 10035 10041 10050 10056 10062 10161 10200 10275 10326 10347 10416 10431 10527 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15216 15240 15252 15267 15291 15294 15324 15345 15372 15393 15408 15414 15435 15462 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19222 19261 19318 19345 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19948 25207 30894 32708 32792 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4585 4651 4654 4684 4717 4738 4744 4771 4777 4819 4831 4855 4861 4909 4921 4948 4957 4966 4996 5068 5092 5107 5194 5197 5200 5254 5434 5530 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10119 10128 10137 10167 10209 10215 10239 10287 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10566 10587 10617 10713 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15039 15066 15102 15168 15249 15282 15285 15309 15327 15396 15486 15513 15522 15549 15615 15711 15825 15876 18958 18964 18982 18997 19060 19090 19141 19156 19165 19168 19177 19204 19288 19291 19411 19477 19516 19519 19744 19786 19807 24907 25393 26722 27598 30792 30813 30840 30876 30882 30885 30912 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 TCL: Reassign waters to push at step: 2500 PRESSURE: 253500 -109.69 -346.149 66.7986 -566.523 242.101 133.801 -121.191 186.383 144.817 GPRESSURE: 253500 -39.2644 -321.396 -50.352 -542.88 155.253 51.3912 -4.26577 32.9816 250.294 PRESSAVG: 253500 28.3012 -194.002 -27.2872 -314.576 8.71319 -161.469 -127.823 -81.7591 18.5804 GPRESSAVG: 253500 21.9825 -188.421 -23.9267 -313.655 7.14013 -164.526 -128.774 -79.8707 11.708 TIMING: 253500 CPU: 89.6444, 0.03113/step Wall: 89.6444, 0.03113/step, 2.14883 hours remaining, 87654 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 253500 2737.0151 11835.1977 6300.7671 244.4438 -121471.7924 2450.5658 734.0172 0.0000 30366.9438 -66802.8418 295.7088 -66594.8403 -66585.8194 295.9490 92.4094 122.0941 491254.7957 18.5316 13.6102 PRESSURE: 253550 103.206 274.421 127.635 180.842 687.59 364.115 67.0237 418.383 -84.9616 GPRESSURE: 253550 205.704 108.67 146.532 76.8094 701.47 433.793 13.2683 324.95 -61.0863 PRESSAVG: 253550 -28.5176 29.8723 65.8462 -139.899 67.6058 53.7202 -101.574 104.56 103.873 GPRESSAVG: 253550 -23.3929 24.9929 61.0623 -146.309 64.3076 52.6982 -99.7841 93.4284 102.872 ENERGY: 253550 2702.4691 12000.1521 6316.7802 253.3045 -121726.8315 2628.1668 726.5051 0.0000 30306.9277 -66792.5259 295.1243 -66579.5655 -66589.3983 295.1137 235.2781 282.0292 490273.1090 47.6538 47.9291 TCL: membrane dimensions at step 2600: {16.7828442789 -17.2493252398} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4534 4540 4549 4573 4594 4633 4636 4660 4669 4747 4768 4828 4840 4843 4900 4915 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9882 9888 9918 9942 9999 10035 10050 10056 10062 10077 10161 10200 10275 10326 10347 10416 10431 10527 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14958 14982 15015 15027 15030 15042 15060 15132 15138 15204 15216 15252 15267 15291 15294 15324 15330 15345 15372 15393 15408 15414 15435 15462 15492 15507 15555 15561 15633 15693 15804 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19222 19261 19318 19345 19360 19396 19486 19501 19510 19525 19540 19612 19681 19903 19948 25207 30783 30867 30894 32708 32792 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4468 4585 4603 4651 4654 4684 4717 4738 4744 4777 4786 4819 4831 4855 4861 4909 4921 4948 4957 4966 5068 5092 5107 5194 5197 5200 5224 5254 5434 5530 5548 5632 5686 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10128 10137 10167 10209 10215 10239 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10587 10617 10653 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15066 15078 15102 15168 15231 15249 15282 15309 15327 15486 15513 15522 15549 15615 15711 15825 15867 15876 18958 18964 18982 19021 19048 19060 19090 19141 19156 19165 19168 19177 19204 19288 19291 19411 19477 19516 19519 19744 19786 19807 24907 25393 26722 27598 30792 30813 30840 30876 30882 30885 30912 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 TCL: Reassign waters to push at step: 2600 PRESSURE: 253600 122.607 361.418 65.4461 236.602 318.474 23.0866 164.147 -68.9609 308.076 GPRESSURE: 253600 110.438 231.631 103.613 176.965 342.498 137.241 222.558 -31.9668 353.213 PRESSAVG: 253600 -6.01686 91.5297 71.7834 -0.0347272 -51.0197 106.752 134.15 55.4897 -79.5943 GPRESSAVG: 253600 -4.85961 89.1599 72.5702 0.886887 -50.674 118.283 134.861 52.5878 -81.3751 ENERGY: 253600 2706.1439 12036.0405 6329.9176 260.2138 -121848.4090 2647.8360 722.0707 0.0000 30459.4854 -66686.7010 296.6099 -66472.4446 -66484.2353 296.3172 249.7189 268.7164 491405.7414 -45.5436 -45.6362 PRESSURE: 253650 -150.979 208.879 205.251 -35.6482 29.8635 -50.2383 226.5 -38.9912 -620.987 GPRESSURE: 253650 -73.6686 146.657 149.915 -35.787 9.89535 -141.964 71.0908 -20.4078 -629.414 PRESSAVG: 253650 117.767 149.591 134.537 -54.7376 -26.7771 196.911 207.003 121.229 -36.5698 GPRESSAVG: 253650 116.801 151.328 134.577 -56.7141 -30.3332 187.537 200.048 137.276 -40.0364 ENERGY: 253650 2723.0050 12007.1586 6370.8365 266.8306 -121711.2883 2453.5818 727.8508 0.0000 30528.5811 -66633.4439 297.2828 -66425.0612 -66412.5953 296.9564 -247.3676 -231.0625 491090.7315 18.1399 15.4771 TCL: membrane dimensions at step 2700: {16.7906815394 -17.1927184251} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4525 4534 4540 4549 4573 4594 4633 4636 4660 4669 4726 4747 4768 4828 4840 4900 4915 4936 4975 5080 5083 5173 5233 5281 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9849 9852 9888 9918 9999 10035 10050 10056 10062 10077 10161 10200 10275 10326 10347 10416 10431 10527 10578 10662 10671 10737 10740 14871 14880 14889 14904 14910 14958 14982 15015 15027 15030 15042 15060 15132 15138 15204 15216 15252 15294 15324 15345 15372 15393 15408 15414 15435 15462 15492 15507 15555 15561 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19126 19132 19222 19261 19318 19345 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19948 25207 30783 30867 30894 32708 32792 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4468 4585 4603 4651 4654 4684 4717 4738 4744 4771 4777 4786 4819 4855 4861 4909 4921 4948 4957 4966 5068 5092 5107 5194 5197 5200 5254 5434 5548 5632 5686 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10128 10137 10167 10215 10239 10287 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10587 10617 10653 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15066 15102 15168 15249 15282 15309 15327 15396 15486 15513 15522 15549 15615 15711 15825 15876 18958 18964 18982 19021 19048 19060 19090 19141 19156 19177 19204 19288 19291 19411 19516 19519 19705 19744 19786 19807 24907 25393 26722 27598 30792 30813 30840 30876 30882 30885 30891 30912 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36657 36660 36666 36744 TCL: Reassign waters to push at step: 2700 PRESSURE: 253700 287.485 -87.3973 169.57 -143.413 280.509 86.1887 -193.475 271.969 -226.334 GPRESSURE: 253700 366.612 -70.2092 67.3834 -100.913 234.73 -27.2405 -236.838 175.108 -115.823 PRESSAVG: 253700 -51.9642 -53.9748 250.926 -190.052 6.13113 -223.368 65.9138 -80.9535 -7.01426 GPRESSAVG: 253700 -59.3571 -52.4156 254.926 -192.614 15.4081 -222.641 59.8879 -92.8952 -5.89948 ENERGY: 253700 2753.3750 11949.7043 6362.8487 242.6988 -121917.9899 2749.6073 731.3685 0.0000 30522.1894 -66606.1979 297.2205 -66393.6652 -66397.7843 296.9362 113.8867 161.8398 490367.4280 -17.6158 -16.6162 PRESSURE: 253750 -99.08 -13.8832 154.739 -176.135 185.924 -273.379 -230.931 -130.939 383.118 GPRESSURE: 253750 -111.608 -6.52745 172.039 -306.177 276.558 -237.329 -270.17 57.9673 418.654 PRESSAVG: 253750 -22.6113 7.99657 159.114 -51.2933 19.9366 -197.965 -252.695 -29.3124 71.079 GPRESSAVG: 253750 -18.9873 -0.269 161.286 -51.3987 16.3159 -198.951 -247.902 -25.0734 68.7293 ENERGY: 253750 2718.5633 11979.7150 6372.1297 244.4762 -122142.0188 2951.4458 735.0407 0.0000 30554.9673 -66585.6807 297.5397 -66374.6597 -66369.2460 297.4211 156.6541 194.5345 489726.2805 22.8014 22.0193 TCL: membrane dimensions at step 2800: {16.7874398356 -17.171228329} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4525 4534 4540 4549 4573 4594 4633 4636 4660 4669 4726 4747 4768 4828 4840 4843 4900 4915 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9888 9918 9942 9999 10035 10050 10056 10062 10074 10077 10161 10200 10275 10326 10347 10416 10527 10578 10662 10671 10737 10740 14871 14880 14889 14904 14910 14925 14928 14958 14982 15015 15027 15030 15042 15060 15138 15204 15216 15252 15291 15294 15324 15330 15345 15372 15384 15393 15408 15414 15435 15462 15492 15555 15561 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19126 19132 19222 19261 19318 19345 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19843 19948 25207 30783 30894 32708 32792 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4585 4651 4654 4684 4717 4738 4744 4750 4771 4777 4786 4819 4855 4861 4909 4921 4948 4957 4966 5068 5092 5107 5194 5197 5200 5254 5434 5530 5548 5632 5686 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10104 10113 10119 10128 10137 10167 10215 10239 10287 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10587 10617 10713 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15066 15102 15168 15249 15282 15309 15327 15396 15486 15513 15522 15549 15615 15702 15711 15825 15876 18958 18964 18982 19021 19048 19060 19090 19141 19156 19168 19177 19204 19288 19291 19411 19477 19516 19519 19534 19546 19705 19744 19786 19807 24907 25393 26722 27598 30792 30813 30840 30876 30882 30885 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 2800 PRESSURE: 253800 -194.286 -13.4041 24.9594 -213.117 -547.792 -71.0346 -103.624 -41.051 317.598 GPRESSURE: 253800 20.4539 -57.6882 -7.03329 -164.423 -526.809 22.2322 -188.058 -190.932 168.45 PRESSAVG: 253800 -23.8033 93.1281 214.279 -127.829 -15.9344 -108.659 -61.3687 -10.6788 39.2803 GPRESSAVG: 253800 -26.3757 100.311 218.42 -122.97 -11.2467 -105.439 -63.1177 -6.638 35.6458 ENERGY: 253800 2733.1909 12020.5255 6299.9244 230.8626 -121558.4590 2453.0939 753.2752 0.0000 30420.9883 -66646.5983 296.2350 -66434.2749 -66435.0471 297.3384 -141.4930 -112.6350 489869.5002 -0.1525 -0.6589 PRESSURE: 253850 488.46 -57.099 51.788 20.3381 62.3228 387.54 182.269 449.616 114.48 GPRESSURE: 253850 350.804 -259.453 252.969 -129.304 211.148 377.518 90.5461 418.727 172.469 PRESSAVG: 253850 -25.8157 -93.371 119.961 -174.294 36.8336 272.727 132.153 278.894 -45.1901 GPRESSAVG: 253850 -27.3785 -94.6982 117.254 -184.347 31.6399 258.054 144.833 270.274 -39.4555 ENERGY: 253850 2719.2588 11993.0707 6328.2030 248.8289 -121931.3371 2662.9134 746.3690 0.0000 30709.2057 -66523.4876 299.0416 -66316.3058 -66300.1070 297.8438 221.7543 244.8070 489157.8690 -11.3907 -11.7314 TCL: membrane dimensions at step 2900: {16.7998635534 -17.2160435985} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4492 4534 4540 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4828 4840 4843 4900 4915 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 5836 9849 9852 9858 9888 9918 9942 9999 10014 10035 10050 10056 10062 10074 10161 10200 10275 10326 10347 10416 10527 10578 10662 10671 10737 10740 14871 14880 14889 14904 14910 14928 14958 14982 15015 15027 15030 15042 15060 15138 15204 15216 15252 15291 15294 15330 15345 15372 15393 15408 15414 15435 15462 15492 15507 15555 15561 15633 15693 15804 15951 16110 18949 18952 18979 19015 19018 19051 19114 19117 19126 19132 19261 19318 19345 19360 19375 19396 19459 19486 19501 19510 19525 19540 19612 19681 19843 19948 25207 30867 30894 32708 32792 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4585 4651 4654 4684 4717 4738 4744 4771 4777 4786 4819 4831 4855 4861 4909 4921 4948 4957 4966 5068 5092 5107 5194 5197 5200 5254 5317 5434 5548 5632 5686 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10128 10137 10167 10215 10239 10287 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10566 10587 10617 10653 10680 10713 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15066 15102 15168 15249 15282 15309 15327 15396 15486 15513 15522 15525 15549 15615 15711 15876 18958 18964 18982 18997 19021 19048 19060 19090 19141 19156 19168 19177 19288 19291 19411 19477 19516 19519 19531 19534 19546 19705 19744 19786 19807 24907 25393 26722 27598 30792 30813 30876 30882 30885 30912 30969 32717 32738 32765 32801 32807 32810 32816 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 2900 PRESSURE: 253900 -158.069 -47.6615 81.8587 210.653 -136.346 -305.844 161.996 -271.215 -326.824 GPRESSURE: 253900 -115.746 -100.744 -16.0327 112.67 -78.5488 -252.188 -60.1689 -146.074 -324.9 PRESSAVG: 253900 -62.6617 -107.588 -172.09 85.0682 -84.5955 161.091 2.55459 206.419 20.014 GPRESSAVG: 253900 -61.8217 -108.627 -176.093 82.2858 -81.455 171.33 -21.6881 212.116 14.951 ENERGY: 253900 2699.3173 12044.2395 6306.6591 249.2351 -121568.2194 2687.2691 745.7816 0.0000 30302.1057 -66533.6119 295.0774 -66320.1649 -66326.2369 297.6531 -207.0795 -173.0648 489801.7679 -42.4144 -42.7752 PRESSURE: 253950 268.128 20.4225 98.6474 315.238 268.842 -241.78 -146.343 -250.065 -206.552 GPRESSURE: 253950 344.503 -58.7904 152.604 528.797 245.31 -204.221 -109.396 -180.072 -197.553 PRESSAVG: 253950 -70.0327 -51.2802 -187.833 195.869 44.1086 -210.822 -232.653 -201.386 22.978 GPRESSAVG: 253950 -73.3013 -47.1891 -193.346 210.787 34.9664 -218.62 -224.181 -204.155 21.4475 ENERGY: 253950 2753.3776 11915.9384 6300.1518 242.5646 -121887.9617 2816.0226 704.3232 0.0000 30786.5340 -66369.0495 299.7947 -66158.3170 -66154.6995 297.4351 110.1395 130.7533 488300.5318 -0.9821 -5.6291 TCL: membrane dimensions at step 3000: {16.7389117362 -17.2304563403} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4492 4525 4534 4540 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4828 4840 4843 4900 4915 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 5836 9849 9852 9858 9882 9888 9918 9999 10014 10035 10050 10056 10062 10074 10161 10185 10200 10275 10326 10347 10416 10527 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15027 15030 15042 15060 15138 15204 15216 15291 15294 15330 15345 15372 15384 15393 15408 15414 15435 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19318 19345 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19843 19948 25207 30894 32708 32792 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4429 4444 4459 4585 4603 4651 4654 4684 4717 4738 4744 4750 4771 4777 4786 4819 4855 4861 4909 4912 4921 4948 4957 4966 5011 5068 5092 5107 5194 5197 5200 5254 5434 5530 5548 5632 5686 9855 9864 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10128 10137 10167 10215 10239 10266 10287 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10566 10587 10617 10680 10713 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15066 15078 15102 15168 15249 15282 15327 15396 15486 15513 15522 15549 15615 15711 15876 18958 18964 18982 19021 19048 19060 19090 19141 19156 19168 19177 19288 19291 19411 19516 19531 19534 19546 19705 19744 19786 19807 24109 24907 25393 26722 27598 30792 30813 30840 30876 30882 30885 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 3000 WRITING COORDINATES TO DCD FILE AT STEP 254000 WRITING COORDINATES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 254000 -243.458 110.505 -79.1476 145.07 -413.05 -198.985 -240.998 -163.345 -354.352 GPRESSURE: 254000 -309.563 173.489 28.1299 152.926 -354.055 -226.128 -73.7016 -249.394 -339.561 PRESSAVG: 254000 -6.37786 72.4258 106.678 251.682 4.67301 -316.979 -144.794 -303.76 -97.7106 GPRESSAVG: 254000 -11.8489 70.3779 118.988 237.882 9.56985 -296.903 -142.857 -313.11 -95.9133 TIMING: 254000 CPU: 105.276, 0.0312637/step Wall: 105.276, 0.0312637/step, 2.15372 hours remaining, 87687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 254000 2699.7161 11997.4640 6335.2832 248.5078 -121622.5463 2535.8140 748.8344 0.0000 30759.1616 -66297.7652 299.5281 -66085.7512 -66086.7809 298.0559 -336.9533 -334.3928 489673.7374 -33.1385 -32.7308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 254000 PRESSURE: 254050 487.407 220.618 196.652 -83.8789 -38.7435 19.3331 268.924 -18.8042 37.0359 GPRESSURE: 254050 515.256 223.703 181.14 -83.879 9.80429 94.9606 216.762 -60.8023 92.8329 PRESSAVG: 254050 30.0116 159.542 115.838 30.6701 -5.70693 -156.416 88.479 -156.285 -25.1707 GPRESSAVG: 254050 31.0062 159.955 98.6275 38.4543 -12.8271 -160.897 96.9024 -160.947 -18.2049 ENERGY: 254050 2784.3237 11896.0650 6322.8911 238.1151 -121920.4366 2927.3591 769.1511 0.0000 30807.7079 -66174.8237 300.0008 -65960.9069 -65966.9375 298.9821 161.8997 205.9643 488392.6716 -0.2887 -0.0086 TCL: membrane dimensions at step 3100: {16.7062630987 -17.2077539803} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4492 4525 4534 4540 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4828 4840 4843 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 5836 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10074 10161 10200 10275 10326 10347 10416 10527 10578 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15027 15030 15042 15060 15069 15138 15204 15216 15291 15294 15330 15345 15372 15384 15393 15408 15414 15435 15462 15492 15555 15633 15693 15804 15951 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19129 19132 19261 19318 19345 19360 19396 19486 19501 19510 19525 19540 19612 19681 19948 25207 30894 32708 32792 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4429 4459 4585 4651 4654 4684 4717 4738 4744 4750 4777 4786 4819 4855 4861 4909 4912 4921 4948 4957 4966 5068 5092 5107 5194 5197 5200 5254 5434 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10104 10113 10119 10137 10167 10215 10239 10287 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10566 10587 10617 10713 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15063 15066 15078 15102 15168 15249 15282 15327 15486 15513 15522 15549 15615 15711 15825 15867 15876 18958 18964 18982 19021 19048 19060 19090 19141 19156 19177 19288 19291 19411 19516 19519 19531 19546 19705 19786 19807 24109 24907 25393 26722 27598 30792 30813 30840 30876 30882 30885 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 3100 PRESSURE: 254100 186.82 173.648 -191.135 -229.263 388.556 117.398 -58.9714 88.0292 68.1888 GPRESSURE: 254100 326.576 209.784 -111.114 -136.874 393.661 111.466 -61.6707 158.8 19.0649 PRESSAVG: 254100 -4.82841 377.179 175.696 -7.37777 51.0773 -12.6978 288.756 -52.3548 -6.66968 GPRESSAVG: 254100 1.60166 390.796 175.588 -10.283 46.6578 -11.7016 290.641 -51.8656 -6.40764 ENERGY: 254100 2824.2806 11939.4320 6314.4282 245.1540 -121582.6067 2658.3029 743.8147 0.0000 30644.8100 -66212.3843 298.4146 -65999.2589 -65998.3305 299.5357 214.5218 246.4339 488653.5670 13.1931 13.9506 PRESSURE: 254150 -276.092 164.464 -230.879 -73.4351 -45.2934 -231.14 -170.283 -187.967 -92.8289 GPRESSURE: 254150 -358.838 -22.7743 -202.739 -104.271 152.746 -156.477 -128.352 -289.36 -59.5777 PRESSAVG: 254150 4.41892 81.1851 -54.8597 -254.507 14.7772 110.816 42.0948 112.522 39.3119 GPRESSAVG: 254150 -3.92506 58.9965 -46.4646 -244.739 20.0018 105.641 40.485 118.513 41.8539 ENERGY: 254150 2735.7993 12042.4634 6356.6808 256.6265 -121330.6621 2532.5254 741.6780 0.0000 30345.2625 -66319.6261 295.4976 -66108.3146 -66099.1707 298.8947 -138.0714 -88.5564 488410.1858 19.5027 19.3102 TCL: membrane dimensions at step 3200: {16.6533636579 -17.2267583711} TCL: Waters to push Up: 4435 4438 4465 4474 4489 4492 4525 4534 4540 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4813 4828 4840 4843 4900 4915 4936 4975 5080 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5836 9852 9858 9882 9888 9918 9999 10014 10035 10050 10056 10062 10074 10077 10161 10200 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15027 15030 15042 15060 15132 15138 15204 15216 15252 15291 15294 15330 15345 15372 15384 15393 15408 15414 15435 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19126 19132 19261 19318 19345 19360 19396 19459 19486 19501 19510 19525 19540 19612 19681 19948 25207 30783 30867 30894 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4429 4459 4585 4651 4654 4684 4717 4738 4744 4750 4777 4786 4819 4855 4861 4909 4921 4948 4957 4966 5062 5068 5092 5107 5194 5197 5200 5254 5317 5404 5434 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10098 10104 10113 10119 10137 10167 10215 10239 10287 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10566 10587 10617 10713 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15066 15078 15102 15168 15249 15282 15327 15396 15486 15513 15522 15549 15615 15711 15825 15867 15876 18958 18964 18982 19021 19048 19060 19090 19141 19156 19177 19240 19288 19291 19357 19411 19516 19519 19531 19546 19786 19807 24109 25393 26722 27484 27598 30792 30813 30840 30876 30882 30885 30912 30969 32717 32738 32801 32807 32810 32816 32837 32894 34642 34663 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 3200 PRESSURE: 254200 40.8791 -289.36 -150.343 -313.65 144.939 -90.5585 -196.907 98.5018 63.6301 GPRESSURE: 254200 110.014 -226.236 -152.549 -291.751 194.142 -126.757 -300.248 -54.426 42.0253 PRESSAVG: 254200 -102.585 -66.3835 -130.026 -162.713 34.9745 -59.5548 -164.108 54.0234 -9.09567 GPRESSAVG: 254200 -103.201 -56.3118 -128.025 -155.621 45.9658 -64.1875 -160.353 53.6766 -16.1225 ENERGY: 254200 2778.4554 11933.4375 6317.5204 251.8375 -121645.9165 2596.3260 750.2424 0.0000 30782.0302 -66236.0671 299.7508 -66020.1096 -66031.3054 298.7115 83.1494 115.3940 488333.7617 -25.5686 -24.4526 PRESSURE: 254250 -217.964 -30.8901 -82.6171 160.436 -374.573 -333.165 -57.4488 -19.5841 -162 GPRESSURE: 254250 -244.844 -56.905 -33.2717 310.913 -346.993 -410.374 -34.3484 -67.9728 -133.805 PRESSAVG: 254250 48.5669 -114.653 -64.5654 8.50479 38.7954 -255.809 -70.8567 -29.2743 79.7503 GPRESSAVG: 254250 50.5914 -110.936 -74.3969 16.1993 31.5901 -253.32 -76.9325 -32.3397 89.0725 ENERGY: 254250 2786.7965 11969.6180 6402.4670 243.4383 -121600.6574 2531.7991 728.1361 0.0000 30666.3878 -66272.0145 298.6247 -66057.8717 -66063.2611 299.0352 -251.5124 -241.8807 488597.3204 55.7042 57.0847 TCL: membrane dimensions at step 3300: {16.6356554407 -17.2074202941} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4525 4534 4540 4549 4573 4594 4633 4636 4660 4669 4726 4747 4768 4813 4828 4840 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 5836 9849 9852 9858 9882 9888 9918 9999 10014 10035 10050 10056 10062 10161 10200 10245 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15027 15030 15042 15060 15138 15204 15216 15252 15291 15294 15324 15330 15333 15345 15372 15384 15393 15408 15414 15435 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19126 19132 19222 19261 19318 19345 19360 19396 19486 19501 19510 19525 19540 19612 19681 19948 21124 25207 30867 30894 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4429 4432 4459 4468 4585 4651 4654 4684 4717 4738 4744 4750 4777 4786 4819 4855 4861 4909 4921 4948 4957 4966 5068 5092 5107 5194 5197 5200 5254 5317 5404 5434 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10098 10113 10119 10137 10167 10215 10239 10287 10308 10320 10323 10341 10350 10371 10443 10455 10518 10563 10566 10584 10587 10617 10713 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15063 15066 15078 15102 15180 15249 15282 15309 15327 15396 15438 15486 15513 15522 15549 15615 15711 15867 15876 18958 18964 18982 19021 19048 19060 19090 19141 19156 19165 19177 19234 19288 19291 19411 19516 19519 19531 19546 19786 19807 24109 25393 26722 27598 30792 30813 30840 30876 30882 30885 30912 32717 32765 32801 32807 32810 32816 32837 32894 34642 34663 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 3300 PRESSURE: 254300 293.048 74.1555 22.0726 272.395 235.302 -166.373 148.661 30.2188 459.895 GPRESSURE: 254300 443.378 -65.0369 27.2679 335.629 181.128 -136.016 239.377 94.8093 423.791 PRESSAVG: 254300 22.7425 13.0761 28.5603 213.668 -58.7379 -52.4248 63.7473 206.795 10.3002 GPRESSAVG: 254300 27.7329 20.8704 35.805 203.431 -57.4836 -46.9968 66.7385 201.216 7.53593 ENERGY: 254300 2726.9959 12128.4502 6327.4625 247.9354 -121805.7404 2809.6071 728.5527 0.0000 30772.6379 -66064.0988 299.6593 -65844.6031 -65867.9254 299.9084 329.4150 349.4324 487242.2566 -8.5651 -7.4049 PRESSURE: 254350 -149.803 193.752 -299.641 284.08 168.645 71.7714 26.765 136.336 -255.219 GPRESSURE: 254350 -92.3589 181.852 -181.712 289.267 176.991 0.365918 99.9611 203.117 -221.793 PRESSAVG: 254350 -22.2057 -51.3135 10.7611 99.473 60.3131 82.8316 300.577 226.861 -49.3464 GPRESSAVG: 254350 -19.7337 -54.8131 25.9157 91.2577 55.1556 76.8532 297.095 226.908 -46.1949 ENERGY: 254350 2704.4530 12079.9497 6336.5249 251.1607 -121538.0594 2702.4110 726.2164 0.0000 30778.0197 -65959.3241 299.7117 -65744.7397 -65747.5142 300.1214 -78.7924 -45.7202 488050.4211 -3.7463 -3.5910 TCL: membrane dimensions at step 3400: {16.6378578494 -17.21822549} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4525 4534 4540 4549 4573 4594 4633 4636 4660 4669 4747 4768 4813 4828 4840 4843 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9882 9888 9918 9942 9999 10035 10050 10056 10062 10161 10200 10245 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15027 15030 15042 15138 15204 15252 15291 15294 15324 15330 15333 15345 15372 15384 15393 15408 15414 15435 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19126 19129 19132 19222 19261 19318 19345 19360 19396 19486 19501 19510 19525 19540 19612 19681 19948 25207 30783 30867 30894 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4429 4432 4459 4585 4651 4654 4684 4717 4738 4744 4750 4777 4786 4819 4855 4861 4909 4912 4921 4948 4957 4966 5011 5068 5092 5107 5194 5197 5200 5254 5317 5404 5434 5530 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10071 10098 10113 10119 10137 10167 10215 10239 10287 10308 10320 10323 10341 10350 10443 10455 10518 10563 10566 10587 10617 10680 10713 10722 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15063 15066 15078 15102 15249 15282 15327 15486 15513 15522 15525 15549 15615 15642 15711 15825 15867 15876 18958 18964 18982 19021 19048 19060 19141 19156 19165 19177 19291 19411 19516 19519 19531 19546 19786 19807 24109 26722 27484 27598 30792 30813 30840 30876 30882 30885 30969 32717 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 3400 PRESSURE: 254400 105.045 137.409 -218.337 114.093 128.835 -117.514 -31.5479 -49.2574 128.166 GPRESSURE: 254400 22.845 44.7305 -406.561 147.066 174.625 -127.113 -40.7813 92.7275 263.46 PRESSAVG: 254400 4.87734 -4.78854 -159.892 25.0973 -11.3385 25.8509 120.19 133.523 45.0826 GPRESSAVG: 254400 8.2765 -3.93449 -171.12 38.3647 -11.8894 27.4328 128.337 143.318 45.7431 ENERGY: 254400 2743.0160 11969.7391 6307.3918 240.3154 -121486.4355 2562.0776 742.6910 0.0000 30969.1052 -65952.0994 301.5725 -65735.1030 -65744.0478 300.4820 120.6820 153.6431 487782.0041 12.8738 14.0434 PRESSURE: 254450 -269.51 -422.674 -227.409 -528.453 -49.8699 -186.771 -279.305 -285.44 246.65 GPRESSURE: 254450 -97.718 -385.204 -211.608 -472.829 -72.1869 -14.5003 -325.072 -391.803 160.525 PRESSAVG: 254450 52.8612 -91.6162 -234.037 -134.22 15.1687 169.086 -182.339 142.107 -30.1895 GPRESSAVG: 254450 43.7774 -91.3244 -239.445 -143.836 20.6218 171.881 -190.613 144.917 -30.0774 ENERGY: 254450 2750.2608 12013.1620 6345.6232 251.6060 -121509.5280 2503.8482 734.6624 0.0000 30840.6663 -66069.6991 300.3218 -65853.1087 -65858.6020 300.7384 -24.2433 -3.1265 488264.8003 12.6135 11.4406 TCL: membrane dimensions at step 3500: {16.6621371376 -17.2212339595} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4813 4828 4840 4843 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 9852 9858 9882 9888 9918 9942 9999 10035 10050 10056 10062 10077 10161 10200 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14880 14889 14904 14910 14928 14958 14982 15015 15027 15030 15042 15060 15132 15138 15165 15216 15252 15291 15294 15324 15330 15333 15345 15372 15384 15393 15408 15414 15435 15462 15492 15555 15633 15693 15804 15951 16110 18949 18952 18979 19015 19018 19051 19114 19117 19126 19129 19132 19261 19318 19345 19360 19396 19486 19501 19510 19525 19540 19606 19612 19681 19843 19948 25207 30783 30867 30894 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4426 4429 4459 4585 4651 4654 4684 4717 4738 4744 4750 4777 4786 4819 4855 4861 4909 4921 4948 4957 4966 5044 5062 5068 5092 5107 5194 5197 5254 5434 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10071 10098 10113 10119 10128 10137 10167 10215 10239 10287 10308 10320 10323 10341 10350 10443 10455 10518 10563 10566 10587 10617 10680 10713 10722 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15063 15066 15078 15102 15249 15282 15327 15486 15513 15522 15711 15867 15876 18958 18964 18982 19021 19048 19060 19090 19141 19156 19165 19168 19177 19288 19291 19411 19516 19519 19531 19546 19744 19786 19807 20161 24109 24979 26722 27598 30792 30840 30876 30882 30885 30969 32717 32738 32765 32801 32807 32810 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 TCL: Reassign waters to push at step: 3500 PRESSURE: 254500 -148.663 -61.1242 109.676 -97.1654 -349.46 93.7089 5.29496 -196.601 -383.787 GPRESSURE: 254500 -83.763 -54.4181 142.203 -93.5137 -398.129 160.154 91.1867 -291.104 -303.936 PRESSAVG: 254500 -92.6781 -76.0651 -5.78238 -211.182 -4.61428 136.494 -66.6197 -62.8779 -36.0492 GPRESSAVG: 254500 -81.5013 -79.1076 -4.40261 -202.478 -9.66846 137.202 -55.6696 -72.7059 -40.2072 TIMING: 254500 CPU: 121.075, 0.0315981/step Wall: 121.075, 0.0315981/step, 2.17237 hours remaining, 87656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 254500 2788.7933 12073.8407 6382.7172 272.1696 -121761.0676 2564.9157 706.1360 0.0000 30899.2088 -66073.2863 300.8919 -65860.2589 -65853.8090 300.2916 -293.9704 -261.9426 488017.1450 -44.4472 -43.7923 PRESSURE: 254550 79.9581 -441.235 177.647 -322.917 187.605 158.037 -18.7572 18.6796 187.374 GPRESSURE: 254550 31.3648 -262.548 258.409 -341.916 232.706 55.6606 -36.7286 131.307 287.057 PRESSAVG: 254550 40.8869 -185.889 146.266 -147.079 -2.26808 42.441 -18.6636 -188.569 45.089 GPRESSAVG: 254550 38.8044 -185.653 159.063 -143.789 -2.59196 31.4301 -33.6582 -174.507 41.87 ENERGY: 254550 2762.0569 12211.6953 6377.5332 239.1256 -121873.6718 2676.1991 744.9318 0.0000 30917.6275 -65944.5024 301.0712 -65725.2701 -65741.3125 300.9610 151.6456 183.7093 487078.4724 27.9026 26.0275 TCL: membrane dimensions at step 3600: {16.6578141555 -17.220492537} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4813 4828 4834 4840 4843 4900 4915 4975 5029 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 9852 9858 9882 9888 9918 9942 9999 10035 10050 10056 10062 10074 10161 10185 10200 10236 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14880 14889 14904 14910 14928 14958 14982 15015 15027 15030 15042 15060 15132 15138 15204 15216 15252 15291 15294 15324 15333 15345 15372 15384 15393 15408 15414 15435 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 19003 19015 19018 19051 19114 19117 19126 19132 19261 19318 19360 19375 19396 19459 19486 19501 19510 19525 19540 19606 19612 19681 19843 19948 21124 25207 30783 30867 30894 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4429 4459 4585 4651 4654 4684 4717 4738 4744 4750 4777 4786 4819 4855 4861 4909 4912 4921 4948 4957 4966 5062 5068 5092 5107 5194 5197 5239 5254 5317 5404 5434 5548 5632 5686 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10026 10098 10113 10119 10128 10137 10167 10239 10287 10308 10320 10323 10341 10350 10443 10455 10518 10560 10563 10587 10617 10680 10713 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15063 15066 15102 15249 15282 15327 15513 15522 15549 15615 15711 15867 15876 18958 18964 18982 19021 19048 19060 19141 19168 19177 19240 19288 19291 19411 19516 19531 19546 19705 19744 19786 19807 24109 24979 26722 27598 30792 30813 30840 30876 30882 30885 30969 32717 32738 32765 32801 32807 32810 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 TCL: Reassign waters to push at step: 3600 PRESSURE: 254600 300.97 -139.79 -216.607 413.041 -237.207 129.181 -539.099 -217.736 163.667 GPRESSURE: 254600 368.262 -187.975 -207.948 469.607 -200.031 124.692 -555.823 -275.966 149.595 PRESSAVG: 254600 -3.0782 -96.881 17.8491 270.515 -45.2152 145.688 -231.145 -107.748 -2.61966 GPRESSAVG: 254600 -4.01833 -90.9244 10.622 267.172 -43.0086 143.376 -224.873 -119.196 -0.987938 ENERGY: 254600 2758.6365 12058.9161 6345.2072 254.0226 -121769.8587 2730.7453 736.9761 0.0000 30988.7023 -65896.6525 301.7633 -65680.2424 -65682.7395 301.1155 75.8099 105.9420 486980.4349 -16.9710 -16.0050 PRESSURE: 254650 -276.977 61.28 -82.9669 83.3267 -112.447 340.156 -132.023 379.886 -153.797 GPRESSURE: 254650 -199.857 77.3014 37.6042 207.073 -50.7726 218.121 -197.305 479.514 -164.822 PRESSAVG: 254650 -65.7425 -11.9941 -22.2046 286.152 89.0542 307.62 -222.235 116.518 -29.6417 GPRESSAVG: 254650 -57.8956 -22.6368 -27.8637 295.913 81.4005 307.789 -231.91 124.897 -31.3362 ENERGY: 254650 2824.2726 12099.3547 6344.1530 252.9715 -121769.7983 2595.3545 761.5826 0.0000 30997.1610 -65894.9484 301.8457 -65677.4866 -65681.8704 302.3565 -181.0737 -138.4836 487531.2954 -2.1100 -2.6104 TCL: membrane dimensions at step 3700: {16.6127498153 -17.2445539367} TCL: Waters to push Up: 4435 4456 4465 4474 4489 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4813 4828 4834 4840 4843 4882 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 9849 9852 9858 9882 9888 9918 9942 9999 10035 10050 10056 10062 10161 10185 10200 10236 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15216 15252 15291 15294 15324 15330 15333 15345 15372 15384 15393 15408 15414 15435 15462 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19318 19345 19360 19375 19396 19459 19486 19501 19510 19525 19540 19612 19681 19843 19948 21124 25207 30783 30867 30894 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4429 4459 4585 4651 4654 4684 4702 4717 4738 4744 4750 4777 4786 4819 4855 4861 4909 4921 4957 4966 5062 5068 5092 5107 5194 5197 5254 5317 5404 5434 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10023 10098 10113 10119 10128 10137 10167 10215 10239 10287 10308 10320 10323 10341 10350 10443 10455 10518 10563 10566 10587 10617 10713 10722 10917 14877 14886 14916 14919 14931 14949 14973 14994 15003 15063 15066 15078 15102 15249 15282 15327 15513 15522 15549 15615 15711 15867 15876 18958 18964 18982 19021 19048 19060 19090 19141 19156 19168 19177 19291 19411 19516 19519 19531 19546 19705 19744 19786 19807 24109 26722 27598 30792 30813 30840 30876 30882 30885 32717 32738 32765 32801 32807 32810 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 3700 PRESSURE: 254700 -338.184 199.45 -25.5836 -281.217 47.957 -192.241 90.5856 297.155 -250.254 GPRESSURE: 254700 -359.367 204.021 0.735607 -190.677 47.7359 -92.347 208.506 229.976 -118.269 PRESSAVG: 254700 8.08344 280.849 54.2714 15.8303 -49.0633 -134.232 146.647 221.913 26.6814 GPRESSAVG: 254700 2.99748 288.184 57.0308 14.479 -45.837 -135.32 151.134 210.965 25.1612 ENERGY: 254700 2780.8063 12160.1887 6303.4904 248.1312 -121554.7926 2501.2463 744.9055 0.0000 30911.4523 -65904.5719 301.0111 -65688.2060 -65688.9051 302.0265 -180.1604 -143.2999 487049.9564 -4.7661 -5.8927 PRESSURE: 254750 280.18 -97.0442 58.5243 -355.823 -391.871 -87.2682 55.5133 163.623 -151.464 GPRESSURE: 254750 251.178 -100.385 -77.822 -298.031 -319.762 -105.672 90.3922 227.542 -137.18 PRESSAVG: 254750 71.0741 68.5413 147.204 -268.468 15.1136 -179.851 213.441 173.535 2.34054 GPRESSAVG: 254750 65.3179 49.6606 137.69 -260.816 11.6777 -183.461 220.688 188.822 3.85229 ENERGY: 254750 2835.4978 12070.8949 6335.6379 258.0369 -121610.5342 2504.5645 739.4415 0.0000 30921.7875 -65944.6732 301.1117 -65731.4581 -65722.6850 301.4352 -87.7185 -68.5880 487259.7321 29.5094 26.9493 TCL: membrane dimensions at step 3800: {16.5695632135 -17.2527058116} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4492 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4828 4834 4840 4843 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9852 9858 9882 9888 9918 9999 10035 10050 10056 10062 10161 10185 10200 10236 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14880 14889 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15216 15252 15291 15333 15345 15372 15384 15393 15408 15414 15435 15462 15492 15507 15555 15633 15693 15804 16110 16200 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19318 19360 19390 19396 19459 19486 19501 19510 19525 19540 19606 19612 19681 19843 19948 21124 25207 30783 30867 30894 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4429 4459 4585 4603 4651 4654 4684 4717 4738 4744 4750 4777 4786 4819 4855 4861 4909 4921 4957 4966 5068 5092 5107 5194 5197 5254 5317 5404 5434 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 9972 10011 10023 10026 10071 10098 10113 10119 10128 10137 10167 10215 10239 10287 10308 10320 10323 10341 10350 10443 10455 10518 10563 10566 10587 10617 10713 10722 10917 14877 14886 14916 14919 14931 14949 14991 14994 15003 15063 15066 15249 15282 15327 15486 15513 15522 15549 15615 15711 15867 15876 18958 18964 18982 19021 19048 19060 19090 19141 19156 19168 19177 19276 19288 19291 19411 19477 19519 19531 19546 19705 19744 19786 19807 24109 26722 27598 30792 30813 30840 30876 30882 30885 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 3800 PRESSURE: 254800 -128.188 -232.055 320.887 -352.122 -250.531 -290.891 -72.0754 -88.2351 83.1601 GPRESSURE: 254800 -114.646 -161.951 235.681 -333.071 -258.506 -107.595 -63.4428 -10.9493 109.138 PRESSAVG: 254800 -34.3223 -87.4324 228.271 -301.836 75.638 -145.873 45.1412 91.987 -31.9516 GPRESSAVG: 254800 -31.0727 -82.1563 235.646 -304.292 76.3175 -152.726 32.0751 90.4591 -35.2941 ENERGY: 254800 2749.1990 12094.0866 6310.7079 244.7861 -121599.3194 2483.7908 736.5601 0.0000 30936.0656 -66044.1233 301.2508 -65830.0494 -65826.4522 301.0656 -98.5197 -88.0048 487512.1974 3.1214 3.3169 PRESSURE: 254850 44.8542 -258.318 120.883 36.0652 -255.936 24.3986 -171.092 4.62977 47.5877 GPRESSURE: 254850 23.1752 -157.093 203.306 49.7758 -150.067 35.8542 -51.7417 -35.2296 15.7728 PRESSAVG: 254850 -59.0125 -167.569 269.046 -84.9284 -33.5275 -78.0602 -103.651 29.3957 68.5035 GPRESSAVG: 254850 -59.8296 -153.605 272.091 -98.5336 -37.6707 -67.5028 -99.1541 33.77 70.0021 ENERGY: 254850 2813.7274 12085.5456 6324.9783 238.8596 -121320.6159 2408.9246 731.7261 0.0000 30681.3943 -66035.4598 298.7708 -65821.4940 -65818.8859 299.8978 -54.4982 -37.0396 487816.6408 -8.0122 -9.1661 TCL: membrane dimensions at step 3900: {16.5575064306 -17.2674252505} TCL: Waters to push Up: 4435 4456 4465 4474 4489 4492 4534 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4828 4834 4840 4843 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10161 10185 10200 10236 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15027 15030 15042 15132 15138 15216 15252 15291 15294 15333 15345 15372 15384 15393 15408 15414 15435 15462 15492 15507 15555 15633 15693 15804 15951 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19318 19360 19390 19396 19459 19486 19501 19510 19525 19540 19612 19681 19843 19948 21124 25207 30783 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4429 4459 4552 4585 4651 4654 4684 4717 4738 4744 4750 4771 4777 4786 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5254 5317 5404 5434 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 9972 10011 10023 10026 10071 10098 10113 10119 10128 10167 10215 10239 10287 10308 10320 10323 10341 10350 10443 10455 10518 10563 10566 10587 10617 10713 10722 10770 10917 14877 14886 14916 14919 14931 14949 14973 14991 14994 15003 15063 15066 15249 15282 15327 15486 15513 15522 15549 15618 15711 15825 15867 15876 18958 18964 18982 19021 19060 19090 19141 19177 19240 19288 19291 19411 19516 19519 19531 19546 19624 19705 19744 19786 19807 20161 24109 24979 26722 27598 30792 30813 30876 30882 30885 30969 32717 32738 32765 32801 32807 32810 32816 32894 34642 34663 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 3900 PRESSURE: 254900 -189.683 -121.225 -117.17 154.101 255.211 -121.585 -12.3881 -138.594 -107.423 GPRESSURE: 254900 -117.586 -153.133 33.3602 173.756 233.312 -120.485 -48.9568 -121.206 -37.8186 PRESSAVG: 254900 43.8377 -132.688 43.2848 205.394 -39.6386 -104.062 -42.0161 -99.506 -92.3266 GPRESSAVG: 254900 42.737 -135.847 40.2385 212.233 -35.3575 -111.317 -38.0708 -110.804 -93.4705 ENERGY: 254900 2794.3239 11858.1061 6346.1123 253.7502 -121793.7754 2597.7790 734.7914 0.0000 31113.1956 -66095.7168 302.9756 -65884.6107 -65870.9496 300.7838 -13.9652 25.9689 487287.3830 -29.3758 -28.6970 PRESSURE: 254950 353.614 180.435 -460.653 17.0029 -300.196 -189.968 62.7317 -397.187 64.9419 GPRESSURE: 254950 205.938 155.107 -461.973 132.526 -154.004 -336.85 44.0981 -306.44 149.158 PRESSAVG: 254950 15.8239 85.6942 -283.947 143.093 -9.64202 -32.2697 75.3131 -197.047 17.3423 GPRESSAVG: 254950 10.8868 89.8307 -286.002 137.897 -11.854 -30.661 74.0279 -192.885 18.8753 ENERGY: 254950 2717.6386 12159.5416 6339.4425 252.9978 -121516.4287 2391.6164 739.3133 0.0000 30695.1072 -66220.7713 298.9044 -66003.5232 -66013.8971 299.9960 39.4533 67.0305 487388.1496 7.8414 5.9693 TCL: membrane dimensions at step 4000: {16.5573557586 -17.2626458754} TCL: Waters to push Up: 4435 4456 4465 4474 4489 4534 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4813 4828 4834 4840 4843 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10161 10185 10200 10236 10275 10326 10338 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15165 15216 15252 15291 15294 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19318 19345 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19948 19975 21124 25207 30783 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4459 4552 4585 4651 4654 4684 4717 4738 4744 4750 4771 4777 4786 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5254 5317 5434 5530 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 9972 10011 10023 10026 10071 10098 10113 10119 10128 10167 10239 10287 10308 10320 10323 10341 10350 10371 10443 10455 10518 10560 10563 10566 10587 10617 10722 10770 10860 10917 14877 14886 14916 14919 14931 14973 14994 14997 15003 15063 15066 15249 15282 15327 15486 15513 15522 15525 15549 15618 15711 15825 15867 15876 18958 18964 18982 19021 19060 19090 19141 19168 19177 19288 19291 19411 19516 19531 19534 19546 19624 19744 19786 19807 20161 24109 24979 26722 27598 30792 30813 30840 30876 30882 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34663 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 4000 PRESSURE: 255000 -579.975 105.519 -99.5727 -256.97 514.492 -6.09127 196.567 -69.6004 -44.4096 GPRESSURE: 255000 -396.279 87.1097 -136.747 -211.774 331.157 -62.9072 154.368 -82.8586 16.1747 PRESSAVG: 255000 -56.9795 131.233 -560.256 -167.569 -7.50635 23.0404 -105.665 -146.778 -32.2134 GPRESSAVG: 255000 -56.3487 128.498 -563.497 -166.544 -10.1396 22.7933 -107.813 -149.299 -26.0923 TIMING: 255000 CPU: 136.641, 0.0311319/step Wall: 136.641, 0.0311319/step, 2.13599 hours remaining, 87793 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 255000 2857.8280 11982.1116 6297.2676 266.3420 -121365.8967 2318.8258 730.1558 0.0000 30729.6898 -66183.6762 299.2411 -65971.7554 -65966.8758 299.4274 -36.6308 -16.3156 487195.5280 -32.2331 -30.8602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 WRITING COORDINATES TO DCD FILE AT STEP 255000 WRITING COORDINATES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 255050 177.611 105.88 93.6457 343.874 -150.757 6.63741 -97.3024 38.8455 -299.891 GPRESSURE: 255050 129.82 94.2542 107.119 283.575 -76.8823 67.2747 53.8888 9.25987 -250.644 PRESSAVG: 255050 -5.85859 73.5456 45.0668 -11.8085 123.076 -60.8593 117.568 -55.8234 11.7037 GPRESSAVG: 255050 -0.484155 78.8485 42.3399 -18.0112 118.064 -62.4808 108.815 -58.0118 8.18748 ENERGY: 255050 2816.4592 11952.0437 6285.6082 270.4685 -121448.1231 2252.8875 717.5246 0.0000 30938.0343 -66215.0972 301.2699 -66003.0278 -65999.9220 300.2435 -91.0124 -65.9023 487267.4524 42.9737 41.9223 TCL: membrane dimensions at step 4100: {16.5399186958 -17.3041412689} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4813 4828 4840 4843 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10161 10185 10200 10236 10275 10293 10326 10338 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14937 14958 14982 15015 15027 15030 15042 15060 15132 15138 15216 15252 15291 15294 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15588 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19348 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19681 19843 19948 19975 21124 25207 30867 30894 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4426 4429 4459 4471 4585 4651 4654 4684 4717 4738 4744 4750 4771 4777 4786 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5239 5254 5317 5434 5530 5548 5632 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10023 10026 10071 10098 10119 10128 10167 10239 10308 10320 10323 10341 10350 10443 10455 10518 10560 10563 10566 10587 10617 10680 10722 10770 10860 10917 14877 14886 14916 14919 14931 14973 14994 14997 15003 15063 15066 15249 15282 15309 15327 15486 15513 15522 15549 15618 15711 15825 15867 18958 18964 18982 19021 19060 19090 19141 19156 19177 19204 19291 19411 19516 19519 19531 19534 19624 19744 19759 19786 19807 24109 24979 26722 27484 27598 30792 30813 30840 30876 30882 30885 32717 32738 32765 32801 32807 32810 32816 32837 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 4100 PRESSURE: 255100 256.657 -158.201 481.716 216.911 -385.782 -225.124 173.749 -206.686 -356.664 GPRESSURE: 255100 212.101 -64.8251 315.334 155.499 -242.488 -360.781 115.508 -317.931 -330.921 PRESSAVG: 255100 12.4944 -249 233.881 155.388 58.7477 -81.2141 -34.006 -24.9396 12.2695 GPRESSAVG: 255100 10.1725 -247.928 239.739 158.106 64.9605 -82.9226 -24.4651 -22.3263 4.54148 ENERGY: 255100 2758.9215 12070.5052 6312.5985 264.8633 -121561.0121 2405.3382 729.8197 0.0000 30637.2692 -66381.6965 298.3411 -66167.9963 -66168.8593 299.2839 -161.9295 -120.4363 487284.5787 27.8372 26.5582 PRESSURE: 255150 -153.466 276.21 137.725 290.43 -409.645 337.226 48.0878 148.652 -108.69 GPRESSURE: 255150 -79.8304 211.857 -12.0595 280.399 -377.808 316.257 -16.346 168.233 -101.497 PRESSAVG: 255150 71.0154 -70.2352 269.62 141.451 -9.94531 217.238 52.2059 98.3431 21.2101 GPRESSAVG: 255150 73.8379 -75.0144 257.339 140.314 -17.1816 211.41 52.8872 94.9653 21.7565 ENERGY: 255150 2805.4255 11834.6024 6328.6790 246.8122 -121812.6595 2627.1522 718.4902 0.0000 30789.1399 -66462.3580 299.8200 -66254.2634 -66234.6652 298.2014 -223.9338 -186.3784 486736.2749 27.4267 26.1376 TCL: membrane dimensions at step 4200: {16.5221956032 -17.2790479834} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4747 4768 4813 4828 4834 4840 4843 4846 4882 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10077 10161 10185 10200 10236 10245 10275 10293 10326 10338 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14937 14958 15015 15027 15030 15042 15060 15132 15138 15216 15252 15291 15294 15324 15333 15345 15372 15384 15393 15408 15414 15435 15462 15492 15507 15555 15588 15633 15693 15804 15951 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19129 19132 19261 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19681 19948 21124 25207 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4552 4585 4651 4654 4684 4717 4738 4744 4750 4771 4777 4786 4819 4855 4897 4909 4912 4921 4957 4966 5044 5068 5092 5107 5194 5197 5254 5317 5434 5548 5632 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10023 10026 10071 10098 10119 10128 10167 10239 10308 10323 10341 10350 10443 10455 10518 10563 10566 10587 10617 10722 10770 10860 10917 14877 14886 14916 14919 14931 14973 14991 14994 14997 15003 15063 15066 15249 15282 15327 15396 15486 15513 15522 15525 15549 15618 15711 15825 15867 15876 18958 18964 18982 19021 19060 19090 19141 19177 19288 19291 19411 19519 19531 19546 19624 19744 19759 19786 19807 23392 24109 24979 26722 27598 30792 30813 30840 30876 30882 30891 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 4200 PRESSURE: 255200 612.055 109.642 101.274 -153.433 125.713 41.1759 262.608 -134.133 108.677 GPRESSURE: 255200 544.451 262.067 15.1918 -236.96 161.439 143.728 233.976 -105.135 228.998 PRESSAVG: 255200 28.3316 106.843 30.3959 -55.3913 -120.392 83.0001 88.4122 -125.995 16.8035 GPRESSAVG: 255200 23.9136 101.111 40.4683 -57.2785 -114.946 89.0064 99.4191 -124.34 18.6958 ENERGY: 255200 2729.1203 12073.1741 6321.3221 232.5231 -121908.2270 2693.1582 729.0277 0.0000 30635.6480 -66494.2536 298.3254 -66281.7395 -66275.5180 298.4686 282.1484 311.6293 486773.0233 -25.0858 -24.1121 PRESSURE: 255250 -53.0098 101.828 -33.6947 -255.7 342.617 -24.5032 96.9653 -24.6966 -148.245 GPRESSURE: 255250 1.27934 153.344 -121.129 -44.3257 415.618 -75.0659 182.809 -76.1331 -180.535 PRESSAVG: 255250 -0.128674 170.593 -179.858 -176.552 -19.2681 38.8379 7.85719 -19.0381 -47.2547 GPRESSAVG: 255250 3.07141 166.345 -180.584 -164.676 -19.1993 38.2618 3.95413 -17.6822 -47.8143 ENERGY: 255250 2762.8454 12238.7551 6323.3951 261.6669 -121716.5647 2334.7111 692.2758 0.0000 30694.4031 -66408.5122 298.8975 -66192.0257 -66200.1355 298.8120 47.1208 78.7873 486455.6662 -22.2172 -21.3141 TCL: membrane dimensions at step 4300: {16.5222581105 -17.2543439992} TCL: Waters to push Up: 4435 4456 4465 4474 4489 4525 4534 4540 4573 4633 4636 4660 4663 4669 4690 4726 4747 4768 4813 4828 4834 4843 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10077 10161 10185 10200 10236 10275 10293 10326 10338 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 15015 15024 15027 15030 15042 15060 15132 15138 15204 15216 15252 15267 15291 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 15951 16110 18949 18952 18979 19003 19015 19018 19051 19114 19117 19120 19126 19129 19132 19261 19318 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19948 21124 25207 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4429 4459 4585 4651 4654 4684 4717 4738 4744 4750 4771 4777 4786 4819 4855 4897 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5254 5317 5434 5548 5632 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10023 10026 10071 10098 10119 10128 10167 10239 10287 10308 10323 10341 10350 10443 10455 10518 10563 10566 10587 10617 10722 10770 10860 10917 14877 14886 14916 14919 14931 14973 14994 14997 15003 15039 15063 15066 15249 15282 15306 15327 15396 15486 15513 15522 15618 15711 15744 15867 15876 18964 18982 19021 19060 19090 19141 19177 19288 19291 19411 19516 19519 19531 19546 19624 19744 19786 19807 24109 24979 26722 27598 27850 30792 30813 30840 30876 30882 30885 30891 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 4300 PRESSURE: 255300 -125.721 94.5651 -192.557 -124.235 -200.753 3.94044 -251.026 113.14 -876.596 GPRESSURE: 255300 -192.756 11.6648 -113.096 -221.514 -122.215 -22.6648 -377.817 30.0041 -842.756 PRESSAVG: 255300 -51.8046 130.467 -123.435 -161.956 44.124 -43.2368 -76.2981 28.1573 -12.6306 GPRESSAVG: 255300 -49.8355 140.905 -131.802 -174.047 39.7899 -49.7137 -76.0852 27.022 -8.69163 ENERGY: 255300 2790.8261 11942.4914 6284.0915 271.3418 -121251.1916 2230.7116 722.2193 0.0000 30504.8708 -66504.6392 297.0519 -66288.8216 -66294.6025 298.3658 -401.0235 -385.9089 486982.0934 -6.7704 -6.2458 PRESSURE: 255350 -144.945 -175.18 170.793 -266.061 -298.772 7.51615 6.36264 242.53 -139.197 GPRESSURE: 255350 -183.675 -177.839 143.788 -256.571 -159.74 45.1505 31.3367 93.2917 -186.052 PRESSAVG: 255350 39.2252 -55.1923 85.7354 -158.977 -15.8362 -66.19 -51.0022 92.4749 6.07496 GPRESSAVG: 255350 37.6378 -60.7207 99.3349 -161.09 -13.841 -67.3311 -58.6974 86.7317 1.41751 ENERGY: 255350 2820.7225 11922.2574 6307.1143 250.4846 -121758.0658 2317.9099 721.7542 0.0000 30791.6669 -66626.1560 299.8446 -66413.8283 -66405.3920 298.4418 -194.3047 -176.4890 486564.3772 9.8213 8.4048 LDB: TIME 158.024 LOAD: AVG 2.49023 MAX 3.05608 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.661156 LDB: TIME 158.028 LOAD: AVG 2.49023 MAX 2.53984 PROXIES: TOTAL 459 MAXPE 9 MAXPATCH 9 Refine 0.661156 TCL: membrane dimensions at step 4400: {16.5225350461 -17.1993989343} TCL: Waters to push Up: 4435 4465 4474 4489 4525 4534 4540 4573 4633 4636 4660 4663 4669 4690 4726 4747 4768 4813 4828 4834 4843 4900 4915 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10077 10161 10200 10236 10245 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15069 15132 15138 15204 15216 15252 15267 15291 15294 15324 15333 15345 15372 15384 15393 15408 15414 15492 15507 15555 15633 15693 15804 15951 16110 18949 18952 18979 19003 19015 19018 19051 19114 19117 19120 19126 19132 19261 19318 19348 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19948 21124 25207 30867 30894 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4429 4459 4585 4651 4654 4684 4717 4738 4744 4750 4771 4777 4786 4819 4855 4897 4909 4912 4921 4957 4966 5044 5068 5092 5107 5194 5197 5200 5254 5299 5404 5434 5548 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10023 10026 10098 10119 10128 10167 10239 10266 10287 10308 10323 10341 10350 10443 10455 10518 10560 10563 10566 10587 10617 10722 10770 10860 10917 14877 14886 14916 14919 14931 14973 14994 14997 15003 15063 15066 15249 15282 15306 15327 15396 15513 15522 15618 15711 15867 18958 18964 18982 19021 19060 19090 19141 19177 19204 19288 19291 19411 19516 19519 19531 19546 19624 19744 19786 19807 24109 26722 27598 27850 30792 30840 30876 30882 30885 30891 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34663 34690 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 4400 PRESSURE: 255400 -240.22 -76.3237 8.60679 -137.587 -52.5605 -161.301 -48.3911 250.381 -147.019 GPRESSURE: 255400 -157.786 -44.293 26.8462 -135.766 -31.3343 -219.618 82.9294 302.204 -146.594 PRESSAVG: 255400 43.8653 -28.8505 150.735 -82.3122 -34.4327 -124.613 25.2673 232.042 -43.4698 GPRESSAVG: 255400 43.2019 -20.5113 145.594 -85.7815 -31.0436 -121.875 42.3571 245.253 -42.7039 ENERGY: 255400 2714.0790 12013.2797 6267.3706 278.2788 -121747.3298 2456.9422 723.0172 0.0000 30584.0972 -66710.2652 297.8234 -66493.6984 -66502.0987 297.9786 -146.6000 -111.9049 486944.8488 -11.3457 -10.1819 PRESSURE: 255450 -243.252 -231.532 -77.9818 -196.245 319.778 -171.085 33.0377 28.178 6.07531 GPRESSURE: 255450 -280.013 -213.105 -47.3898 -271.674 331.698 -187.923 -26.9058 18.4869 126.295 PRESSAVG: 255450 -33.4759 -84.6355 4.20949 -109.206 50.3905 40.295 91.6034 306.195 -48.436 GPRESSAVG: 255450 -33.9602 -79.8233 10.2221 -105.656 43.6517 46.4629 89.1587 294.809 -38.9589 ENERGY: 255450 2760.1799 11913.9334 6311.5058 235.5670 -121773.6407 2417.7729 725.2047 0.0000 30706.0362 -66703.4408 299.0108 -66490.4607 -66482.8534 299.0481 27.5336 59.3266 485840.8567 -10.5071 -9.7558 TCL: membrane dimensions at step 4500: {16.5275852589 -17.2275775334} TCL: Waters to push Up: 4435 4438 4465 4474 4489 4498 4525 4534 4540 4573 4633 4636 4660 4663 4669 4690 4747 4768 4813 4828 4834 4840 4843 4882 4900 4915 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10074 10077 10161 10185 10200 10236 10245 10275 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15069 15132 15138 15204 15216 15252 15291 15294 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 15951 16110 18949 18952 18979 19003 19015 19018 19051 19114 19117 19120 19126 19132 19261 19318 19345 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19903 19948 19975 21124 25207 30867 30894 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4429 4459 4471 4585 4603 4651 4654 4684 4702 4717 4738 4744 4750 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5044 5068 5092 5107 5194 5197 5200 5254 5299 5434 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 9972 10011 10023 10026 10071 10098 10119 10128 10167 10239 10266 10287 10308 10323 10341 10350 10443 10455 10518 10563 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14973 14991 14994 14997 15003 15063 15066 15249 15282 15327 15396 15486 15513 15522 15525 15549 15618 15711 15825 15867 18958 18964 18982 19021 19090 19141 19156 19168 19177 19204 19240 19288 19291 19411 19516 19519 19531 19546 19624 19744 19786 19807 24109 24979 26722 27598 27850 30792 30813 30840 30876 30882 30885 30891 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34690 34726 34732 34735 34762 34780 34819 36567 36588 36615 36657 36666 36687 36744 TCL: Reassign waters to push at step: 4500 PRESSURE: 255500 58.4443 -143.109 -103.21 29.3837 306.967 0.416193 -135.229 117.161 447.768 GPRESSURE: 255500 142.067 -164.359 -250.367 30.5531 269.342 -13.2149 -11.8005 99.5743 467.83 PRESSAVG: 255500 45.7742 -69.9701 -112.019 48.2772 -13.9568 -124.941 -68.9075 31.5208 -11.6852 GPRESSAVG: 255500 43.6809 -76.5482 -112.952 55.623 -6.51613 -129.456 -69.5345 18.6862 -12.8271 TIMING: 255500 CPU: 151.886, 0.030489/step Wall: 151.886, 0.030489/step, 2.08765 hours remaining, 87593 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 255500 2711.4615 11988.6212 6283.3788 237.5653 -121568.2099 2250.4989 733.6408 0.0000 30697.3578 -66665.6855 298.9263 -66458.5529 -66434.5135 298.6144 271.0598 293.0797 486013.2770 6.7107 8.1126 PRESSURE: 255550 -8.17071 -394.261 241.116 -133.108 296.619 -190.922 237.286 -204.949 234.858 GPRESSURE: 255550 73.6325 -432.956 312.246 -28.5886 240.63 -219.81 175.404 -126.722 247.926 PRESSAVG: 255550 -26.3661 -145.364 -46.1043 66.638 15.0688 -45.5371 -29.2041 -11.356 3.70766 GPRESSAVG: 255550 -26.3248 -148.749 -48.087 62.7419 7.04062 -35.7761 -25.9879 2.71848 2.50409 ENERGY: 255550 2751.3532 11953.0684 6312.7676 253.3432 -121704.7782 2498.0945 698.3438 0.0000 30557.8507 -66679.9568 297.5678 -66466.5469 -66467.6887 297.5354 174.4355 187.3961 485679.0009 -2.5299 -5.5934 TCL: membrane dimensions at step 4600: {16.4875783946 -17.2123400136} TCL: Waters to push Up: 4435 4465 4474 4489 4525 4534 4573 4633 4636 4660 4663 4669 4747 4768 4813 4828 4834 4843 4900 4915 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 9849 9852 9858 9882 9888 9918 9942 9999 10035 10050 10056 10062 10161 10185 10200 10236 10245 10275 10293 10326 10347 10416 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14937 14958 15015 15027 15030 15042 15060 15132 15138 15204 15216 15252 15294 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 15951 16110 16200 18949 18952 18979 19003 19015 19018 19051 19114 19117 19120 19126 19129 19132 19261 19315 19318 19345 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19903 19948 19975 21124 25207 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4429 4459 4471 4585 4651 4654 4684 4717 4738 4744 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5299 5434 5548 5632 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10023 10026 10071 10098 10119 10128 10239 10287 10308 10323 10341 10350 10443 10455 10518 10563 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14973 14994 14997 15003 15063 15066 15249 15282 15327 15396 15486 15513 15522 15549 15615 15618 15711 15825 15867 18958 18964 18982 19021 19087 19090 19141 19156 19177 19234 19288 19291 19411 19519 19531 19546 19624 19744 19759 19786 19807 24109 26722 27598 27850 30792 30813 30840 30876 30882 30885 30891 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34642 34663 34726 34732 34735 34741 34762 34780 34819 36567 36588 36657 36666 36687 36744 TCL: Reassign waters to push at step: 4600 PRESSURE: 255600 -356.529 181.437 124.758 320.919 -371.135 288.152 104.804 -112.449 37.4473 GPRESSURE: 255600 -309.362 158.906 165.308 282.14 -278.601 270.269 144.305 -137.215 -19.3857 PRESSAVG: 255600 -23.3784 -81.6934 36.5013 158.003 17.3922 89.9303 39.4034 -127.469 26.9907 GPRESSAVG: 255600 -17.4277 -72.2165 43.475 156.604 25.142 83.1429 31.0787 -133.807 19.1881 ENERGY: 255600 2772.5419 12049.6525 6348.7623 249.1259 -121594.9688 2292.0664 736.2240 0.0000 30492.1102 -66654.4855 296.9276 -66442.9087 -66437.2177 298.0982 -230.0722 -202.4496 485421.8248 7.0015 8.9675 PRESSURE: 255650 -334.774 59.49 -365.587 -1.85658 175.415 296.303 -294.697 -120.738 65.6201 GPRESSURE: 255650 -240.678 40.0138 -257.697 43.315 123.356 252.112 -240.834 -131.397 117.756 PRESSAVG: 255650 -9.35759 11.1897 -134.4 104.459 -43.4972 235.027 -111.439 -208.179 -24.5744 GPRESSAVG: 255650 -16.1198 14.5644 -130.412 111.179 -43.4282 235.757 -101.743 -213.333 -20.0235 ENERGY: 255650 2804.5078 11959.5207 6340.6292 249.7423 -121692.2783 2352.1731 748.1817 0.0000 30547.5994 -66689.9243 297.4680 -66477.7446 -66474.5007 297.7043 -31.2462 0.1447 485824.8459 -25.8097 -26.5239 TCL: membrane dimensions at step 4700: {16.5071858751 -17.1887351885} TCL: Waters to push Up: 4435 4438 4465 4474 4489 4525 4534 4573 4633 4636 4660 4663 4669 4690 4726 4747 4768 4813 4828 4834 4840 4843 4900 4915 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 9849 9852 9858 9882 9888 9918 9999 10035 10050 10056 10062 10161 10185 10200 10236 10245 10275 10326 10347 10416 10527 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15015 15024 15030 15042 15060 15132 15138 15204 15216 15252 15291 15294 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 15951 16110 16200 18949 18952 18979 19003 19015 19018 19051 19114 19117 19120 19126 19132 19261 19318 19345 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19948 25207 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4459 4471 4552 4585 4651 4654 4684 4717 4738 4744 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5254 5434 5548 5632 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10023 10026 10098 10119 10128 10239 10287 10308 10323 10341 10350 10443 10455 10518 10560 10563 10566 10587 10617 10722 10770 10860 10917 14877 14886 14916 14919 14931 14973 14991 14994 14997 15003 15063 15066 15249 15282 15396 15486 15513 15522 15525 15549 15615 15618 15711 15825 15867 18958 18964 18982 19021 19060 19090 19141 19156 19177 19234 19240 19291 19411 19519 19531 19546 19624 19744 19786 19789 19807 24109 24979 26722 27598 27850 30792 30813 30840 30876 30882 30885 30891 30912 32717 32738 32765 32801 32807 32810 32837 32894 34663 34726 34732 34735 34741 34762 34780 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 4700 PRESSURE: 255700 -56.5 10.258 -219.024 -206.988 -349.358 -157.73 -249.144 -90.011 -537.638 GPRESSURE: 255700 -14.6141 -36.5104 -210.262 -245.441 -302.588 -79.4983 -259.48 -18.4348 -479.018 PRESSAVG: 255700 -61.1094 95.1097 -83.7738 -57.5449 -67.3287 119.947 -50.7102 -56.0112 -34.9828 GPRESSAVG: 255700 -52.9166 88.2209 -88.3486 -62.3624 -68.1708 121.067 -55.0951 -49.8738 -40.3374 ENERGY: 255700 2778.1710 12026.5038 6312.7126 235.8527 -121671.1558 2237.7140 724.6792 0.0000 30692.9289 -66662.5935 298.8831 -66446.8002 -66456.7187 299.1426 -314.4988 -265.4066 485352.2055 -54.4736 -53.8083 PRESSURE: 255750 276.91 -264.346 422.304 -439.959 478.876 -35.6181 368.121 364.451 95.1839 GPRESSURE: 255750 206.347 -164.861 308.606 -316.874 549.482 -61.1138 350.65 214.076 232.414 PRESSAVG: 255750 52.1454 -33.1674 136.015 -262.955 126.696 -250.721 85.6728 40.5857 59.9474 GPRESSAVG: 255750 49.009 -41.3272 140.15 -256.99 123.983 -249.971 82.8001 35.4913 68.723 ENERGY: 255750 2745.2734 12004.7482 6286.0525 239.3065 -121652.5920 2384.6866 742.0148 0.0000 30674.0491 -66576.4608 298.6993 -66364.0776 -66361.5104 298.7554 283.6564 329.4145 485532.0177 79.5963 80.5718 TCL: membrane dimensions at step 4800: {16.5335597976 -17.1566175364} TCL: Waters to push Up: 4435 4438 4465 4489 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4747 4768 4813 4828 4834 4840 4843 4900 4915 4936 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10077 10161 10185 10200 10236 10245 10275 10326 10347 10416 10527 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14937 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15204 15216 15252 15291 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 15951 16110 18949 18952 18979 19003 19015 19018 19051 19114 19117 19120 19126 19132 19261 19318 19345 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19681 19948 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4429 4459 4471 4585 4651 4654 4684 4717 4738 4744 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5299 5434 5548 5632 5686 5803 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10023 10026 10071 10119 10128 10167 10239 10287 10308 10323 10341 10350 10443 10455 10518 10560 10563 10566 10587 10617 10722 10770 10860 10917 14877 14886 14916 14919 14931 14973 14994 14997 15003 15039 15063 15066 15249 15282 15396 15486 15513 15522 15525 15549 15615 15702 15711 15825 15867 18958 18964 18982 19021 19048 19090 19141 19156 19177 19204 19234 19291 19411 19516 19519 19531 19546 19624 19744 19759 19786 19807 24109 24979 26722 27598 27850 30792 30813 30840 30876 30882 30885 30891 32717 32738 32801 32807 32810 32837 32894 34663 34690 34726 34732 34735 34741 34762 34780 34819 36567 36588 36615 36657 36666 36687 36744 TCL: Reassign waters to push at step: 4800 PRESSURE: 255800 -67.4121 -489.765 268.052 -495.425 -152.717 -150.037 287.626 272.976 70.9974 GPRESSURE: 255800 -67.7396 -350.363 217.918 -412.897 -77.8198 -307.512 230.975 222.974 47.9369 PRESSAVG: 255800 -38.5565 -147.506 193.576 -291.626 -50.4312 -231.52 190.143 213.36 -64.4193 GPRESSAVG: 255800 -36.5478 -146.891 189.971 -296.425 -42.8695 -241.162 184.066 208.226 -74.2917 ENERGY: 255800 2805.1659 11827.5380 6331.5967 264.0025 -121932.4237 2583.5115 730.9913 0.0000 30775.5412 -66614.0767 299.6876 -66401.3019 -66400.0403 298.0922 -49.7104 -32.5408 485976.6949 -51.1357 -51.2363 PRESSURE: 255850 210.575 163.07 191.103 387.608 -110.09 30.4564 199.73 242.721 188.96 GPRESSURE: 255850 264.602 178.386 131.553 331.545 -96.6636 -18.452 252.047 210.936 165.295 PRESSAVG: 255850 -29.0361 -287.558 12.7795 -130.341 -4.14767 -222.899 48.964 111.863 -17.4187 GPRESSAVG: 255850 -33.5922 -277.039 19.0159 -135.406 -7.81061 -215.692 59.1746 125.572 -11.156 ENERGY: 255850 2736.0350 12025.1969 6307.5801 266.1675 -121568.9354 2166.9607 744.6688 0.0000 30643.3222 -66679.0042 298.4001 -66465.3288 -66467.4336 298.1989 96.4815 111.0777 485782.9252 -16.8675 -17.5196 TCL: membrane dimensions at step 4900: {16.4772421529 -17.1673004215} TCL: Waters to push Up: 4435 4438 4465 4489 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4834 4840 4843 4900 4915 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9888 9918 9999 10014 10035 10050 10056 10062 10074 10077 10161 10200 10236 10245 10275 10326 10347 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15015 15027 15030 15042 15060 15132 15138 15165 15216 15252 15294 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 15951 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19318 19345 19360 19375 19396 19486 19501 19510 19525 19540 19612 19681 19948 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4429 4459 4471 4585 4591 4651 4654 4684 4717 4738 4744 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5299 5434 5548 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10023 10026 10071 10098 10113 10119 10128 10167 10239 10287 10308 10323 10341 10350 10443 10455 10518 10560 10563 10566 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14973 14994 14997 15003 15063 15066 15249 15282 15306 15396 15486 15513 15522 15525 15549 15615 15702 15711 15825 15867 18958 18964 18982 19021 19090 19141 19156 19168 19177 19234 19291 19411 19516 19519 19531 19546 19624 19744 19759 19786 19789 19807 24109 24979 26722 27484 27598 27850 30792 30813 30840 30876 30882 30885 30891 32717 32738 32765 32801 32807 32810 32837 32894 34663 34690 34726 34732 34762 34780 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 4900 PRESSURE: 255900 -124.272 -134.946 29.408 75.5289 -284.672 -88.076 -25.1648 -217.947 -284.876 GPRESSURE: 255900 -78.2645 -290.042 35.8112 131.648 -253.861 -172.179 26.3449 -178.637 -247.777 PRESSAVG: 255900 74.676 -107.515 55.1837 132.474 23.9868 -20.302 28.6755 -14.2158 6.97046 GPRESSAVG: 255900 82.442 -113.5 45.494 131.525 32.7416 -17.3748 30.8754 -23.7009 1.22649 ENERGY: 255900 2747.8361 11975.6141 6260.5777 257.5099 -121865.6231 2358.4457 712.3548 0.0000 30725.3226 -66827.9622 299.1986 -66617.6135 -66604.8047 298.1081 -231.2732 -193.3009 486125.2828 35.2111 38.8034 PRESSURE: 255950 368.432 291.156 -634.003 316.869 -100.679 -320.893 -331.088 -392.853 192.047 GPRESSURE: 255950 405.75 309.039 -545.929 379.42 -97.8347 -260.827 -416.398 -274.106 198.304 PRESSAVG: 255950 62.5119 -39.26 -264.38 60.2582 12.9054 -212.86 -170.133 -354.836 -27.054 GPRESSAVG: 255950 56.6925 -34.8113 -252.154 61.7431 11.805 -218.531 -180.714 -337.287 -18.9675 ENERGY: 255950 2810.3453 12000.7229 6315.9506 229.1251 -122156.1729 2638.3606 734.8342 0.0000 30701.0985 -66725.7356 298.9627 -66514.8362 -66506.8084 298.1758 153.2668 168.7397 485302.4782 16.1211 16.5100 TCL: membrane dimensions at step 5000: {16.5027318764 -17.121148137} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4525 4534 4573 4633 4636 4660 4663 4669 4726 4747 4768 4813 4828 4834 4840 4843 4900 4915 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10074 10077 10161 10185 10200 10236 10245 10275 10326 10347 10416 10671 10737 10740 11196 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15015 15027 15030 15042 15060 15132 15138 15204 15216 15252 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 15951 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19318 19345 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19681 19948 25207 30867 30894 32654 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4459 4471 4585 4651 4654 4717 4738 4744 4777 4786 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5200 5239 5254 5434 5530 5548 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10023 10026 10071 10113 10119 10128 10167 10239 10287 10308 10323 10341 10350 10443 10518 10563 10566 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14973 14994 14997 15003 15063 15066 15249 15282 15306 15396 15486 15513 15522 15525 15549 15615 15618 15702 15711 15825 15867 15876 18958 18964 18982 19021 19090 19141 19168 19177 19234 19276 19291 19411 19477 19516 19519 19531 19546 19624 19744 19759 19786 19807 24109 24979 26722 27598 27850 28240 30792 30813 30876 30882 30891 30912 30969 32717 32738 32765 32801 32807 32810 32816 32837 32894 34663 34690 34726 34732 34735 34762 34780 34819 36567 36588 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 5000 WRITING COORDINATES TO DCD FILE AT STEP 256000 WRITING COORDINATES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 256000 -173.235 60.7134 62.4257 -76.8833 105.746 -430.1 221.916 -270.439 -236.443 GPRESSURE: 256000 -232.146 70.6203 -103.984 -121.985 132.956 -530.247 266.241 -114.984 -95.591 PRESSAVG: 256000 -63.182 134.066 -305.27 51.7345 24.2486 -231.099 -72.4732 -129.636 -20.3489 GPRESSAVG: 256000 -67.3845 137.529 -303.775 53.7808 21.7537 -224.835 -68.755 -139.067 -11.4159 TIMING: 256000 CPU: 165.602, 0.027432/step Wall: 165.602, 0.027432/step, 1.87452 hours remaining, 87820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 256000 2774.8376 12191.3296 6267.7624 247.3164 -122008.9482 2543.6488 710.1681 0.0000 30651.0682 -66622.8171 298.4755 -66407.7474 -66416.2076 298.4887 -101.3107 -64.9269 485511.6676 -19.7608 -19.0156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 256000 PRESSURE: 256050 -529.389 -17.6829 166.167 -122.569 -521.17 -93.2978 331.069 -165.882 -500.041 GPRESSURE: 256050 -505.857 -59.3667 110.354 -66.5576 -444.152 -37.6935 308.567 -117.975 -469.945 PRESSAVG: 256050 -28.8267 48.3726 37.1396 -101.101 -71.7994 57.0669 232.616 123.659 2.47088 GPRESSAVG: 256050 -27.2025 47.6765 43.4362 -102.755 -68.5978 51.7155 227.518 127.046 -6.57648 ENERGY: 256050 2768.2708 12029.3792 6369.8440 234.7209 -121800.9421 2458.6008 748.2332 0.0000 30732.7669 -66459.1263 299.2711 -66242.5793 -66256.6367 298.6199 -516.8666 -473.3180 486434.6482 -32.7184 -34.1256 TCL: membrane dimensions at step 5100: {16.5029492218 -17.0643036241} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4747 4768 4813 4828 4834 4840 4843 4900 4915 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10077 10161 10200 10236 10245 10275 10326 10347 10416 10527 10671 10737 10740 11196 14871 14880 14889 14910 14928 14937 14958 14982 15015 15027 15030 15042 15060 15132 15138 15165 15252 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 15951 16110 18949 18952 18979 19003 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19681 19948 25207 30867 30894 32708 32735 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4459 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 4996 5062 5068 5092 5107 5194 5197 5200 5239 5254 5434 5548 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10023 10026 10119 10128 10239 10287 10308 10323 10341 10350 10443 10455 10518 10563 10566 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14973 14994 14997 15003 15063 15066 15249 15282 15306 15396 15486 15513 15522 15525 15549 15615 15702 15711 15825 15867 15876 18958 18964 18982 19021 19060 19090 19141 19168 19177 19204 19234 19240 19276 19291 19411 19477 19519 19531 19546 19624 19759 19786 19807 24109 24979 26722 27070 27598 27850 30792 30813 30840 30876 30882 30885 30891 32717 32738 32801 32807 32810 32816 32837 32894 34663 34690 34726 34732 34735 34762 34780 34819 36567 36588 36615 36657 36666 36744 TCL: Reassign waters to push at step: 5100 PRESSURE: 256100 -137.436 -308.859 112.117 -269.41 121.227 381.625 63.4954 129.159 88.8082 GPRESSURE: 256100 -80.5447 -281.813 192.873 -189.782 84.7543 345.446 68.0099 62.7246 180.511 PRESSAVG: 256100 57.3738 -78.56 193.054 -93.1138 -39.3434 283.649 231.08 100.005 -1.16901 GPRESSAVG: 256100 53.2854 -77.0288 201.309 -86.8058 -30.0177 286.349 228.557 100.268 -5.27762 ENERGY: 256100 2777.8841 12068.6181 6306.0849 262.6568 -122121.4212 2697.4031 731.8355 0.0000 30936.9611 -66339.9778 301.2595 -66126.1287 -66122.6437 299.2717 24.1998 61.5735 485391.9986 5.6205 5.9967 PRESSURE: 256150 75.1859 -386.784 16.4017 -182.566 -200.212 9.14905 -7.39736 7.93101 39.2653 GPRESSURE: 256150 102.954 -437.174 39.1861 -65.1758 -143.173 -97.9726 -64.8282 -116.746 59.2985 PRESSAVG: 256150 -33.8314 -191.455 247.872 -35.8504 -51.8294 165.805 154.646 14.1503 28.4904 GPRESSAVG: 256150 -33.0325 -195.635 242.684 -27.4911 -49.373 157.416 154.215 5.1812 32.6918 ENERGY: 256150 2812.4200 12051.7551 6286.2391 268.7812 -122013.4060 2859.2634 707.9983 0.0000 30763.3836 -66263.5654 299.5692 -66046.4827 -66052.0635 300.4722 -28.5869 6.3599 485022.4936 -19.0568 -16.5712 TCL: membrane dimensions at step 5200: {16.4832324157 -17.0247903508} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4525 4534 4573 4594 4633 4636 4660 4663 4669 4747 4768 4813 4828 4834 4840 4843 4900 4975 5083 5233 5284 5329 5407 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10161 10200 10236 10245 10275 10326 10347 10416 10527 10671 10737 10740 14871 14874 14880 14889 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15165 15252 15291 15324 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 15951 16110 18949 18952 18979 19003 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19345 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19681 19948 25207 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4459 4471 4552 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5239 5254 5434 5548 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10023 10026 10071 10098 10119 10128 10239 10287 10308 10323 10341 10350 10443 10455 10518 10563 10587 10617 10722 10917 14877 14886 14916 14919 14931 14973 14994 14997 15003 15063 15066 15180 15249 15282 15306 15396 15486 15513 15522 15525 15549 15615 15702 15711 15825 15867 15876 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19240 19276 19288 19291 19411 19477 19519 19531 19624 19744 19786 19807 19900 24109 24979 26722 27070 27598 30792 30813 30840 30876 30882 30885 30891 32717 32738 32801 32807 32810 32837 32894 34663 34726 34732 34735 34762 34780 34819 36567 36588 36657 36660 36666 36744 TCL: Reassign waters to push at step: 5200 PRESSURE: 256200 -313.72 34.3113 -501.276 300.576 -67.6756 -241.409 -373.135 92.2664 -85.9841 GPRESSURE: 256200 -293.149 103.255 -534.675 287.376 13.4448 -330.64 -283.454 -100.227 -133.611 PRESSAVG: 256200 78.9197 -130.151 -88.2108 80.9733 96.7196 -303.643 -109.057 -110.089 20.057 GPRESSAVG: 256200 87.2075 -113.509 -100.396 71.0268 89.8282 -296.637 -100.563 -116.014 12.0819 ENERGY: 256200 2765.8871 11973.6618 6352.2063 246.4236 -121557.0746 2350.1695 745.4231 0.0000 30831.3504 -66291.9528 300.2311 -66075.7492 -66077.9802 300.2201 -155.7932 -137.7716 485223.2876 65.2321 63.0392 PRESSURE: 256250 175.214 35.2704 -581.111 33.5344 -305.697 -35.7911 -294.173 202.856 -461.462 GPRESSURE: 256250 148.965 -72.7055 -572.554 -172.042 -255.507 -39.4913 -282.614 301.653 -414.051 PRESSAVG: 256250 22.4991 -33.6403 -567.389 153.055 -78.432 -420.994 -290.036 -86.9877 -108.85 GPRESSAVG: 256250 18.5661 -34.3461 -557.473 143.177 -71.4572 -422.434 -294.228 -82.8475 -110.283 ENERGY: 256250 2848.1289 12214.6088 6334.0275 237.2537 -121911.7810 2358.4089 749.2531 0.0000 30944.3324 -66225.7677 301.3313 -66010.1942 -66008.9465 300.6508 -197.3149 -173.5308 484602.2252 -54.9277 -54.3915 TCL: membrane dimensions at step 5300: {16.4526743522 -16.9899045716} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4813 4828 4840 4843 4975 5083 5233 5284 5329 5407 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10161 10200 10236 10245 10275 10293 10326 10347 10416 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14937 14958 14982 15024 15027 15030 15042 15060 15132 15138 15252 15291 15324 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19003 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19345 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19681 19948 25207 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4429 4459 4471 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5239 5254 5299 5434 5530 5548 5686 9867 9876 9891 9894 9906 9909 9912 9930 10011 10023 10026 10098 10119 10128 10239 10308 10323 10341 10350 10443 10518 10563 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14973 14994 14997 15003 15063 15066 15078 15249 15282 15306 15327 15396 15486 15513 15522 15549 15615 15711 15825 15867 18958 18964 18982 19021 19048 19060 19090 19141 19177 19240 19291 19411 19519 19531 19624 19744 19759 19786 19807 19900 24109 24979 26722 27070 27598 30792 30813 30876 30882 30885 30891 32717 32738 32801 32807 32837 32894 34663 34690 34726 34732 34735 34762 34780 34819 36567 36588 36657 36660 36666 36744 TCL: Reassign waters to push at step: 5300 PRESSURE: 256300 300.735 236.167 -134.257 224.252 -119.905 334.754 218.345 238.201 91.1576 GPRESSURE: 256300 322.825 318.642 45.0031 167.298 -104.672 366.205 67.3172 257.564 162.303 PRESSAVG: 256300 49.786 152.198 -232.008 124.287 44.9576 -51.904 94.0007 21.57 -79.2487 GPRESSAVG: 256300 53.6672 148.4 -237.697 122.043 36.6339 -57.1447 100.189 19.5849 -71.799 ENERGY: 256300 2761.3440 12136.4528 6343.3949 242.2729 -121876.7387 2534.9838 747.8883 0.0000 30919.5287 -66190.8733 301.0897 -65975.9440 -65967.7839 301.1740 90.6625 126.8185 484018.2804 5.1650 6.1674 PRESSURE: 256350 -7.34661 53.8832 141.177 189.134 -252.295 57.527 236.415 -86.2094 -226.629 GPRESSURE: 256350 93.0278 111.881 118.957 140.365 -208.219 37.4338 336.814 -105.887 -332.972 PRESSAVG: 256350 56.8728 174.943 69.2963 215.797 56.4803 170.476 252.739 -13.0285 -95.8532 GPRESSAVG: 256350 53.4179 181.975 79.3603 222.68 59.9137 168.562 250.131 -2.68609 -96.8167 ENERGY: 256350 2799.7570 12195.2727 6335.5814 240.1659 -122189.3220 2635.3932 756.0214 0.0000 30964.8243 -66262.3061 301.5308 -66046.2187 -66043.0115 301.2631 -162.0900 -149.3880 483658.6912 5.8333 5.5050 TCL: membrane dimensions at step 5400: {16.4924524218 -16.9562865034} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4525 4534 4573 4594 4633 4636 4660 4663 4669 4747 4768 4813 4828 4840 4843 4846 4915 4975 5083 5233 5284 5329 5407 5449 5485 5491 5533 5539 5626 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10671 10737 10740 11196 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15024 15027 15030 15042 15060 15132 15138 15165 15252 15291 15324 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19003 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19345 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19681 19843 19948 25207 30867 30894 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4426 4429 4459 4552 4585 4651 4654 4717 4738 4744 4771 4777 4786 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5254 5434 5548 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10023 10026 10098 10119 10128 10167 10239 10308 10323 10341 10350 10443 10518 10563 10566 10587 10617 10722 10770 10860 10917 14877 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15249 15282 15306 15396 15486 15513 15522 15525 15549 15615 15711 15825 15867 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19291 19411 19519 19531 19624 19744 19786 19807 19900 24109 24979 26722 27070 27484 27598 27850 30792 30813 30840 30876 30882 30891 32717 32738 32801 32807 32837 32894 34663 34726 34732 34735 34762 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 5400 PRESSURE: 256400 -86.1544 -241.086 165.571 174.904 433.718 -74.4621 434.838 -62.0069 950.884 GPRESSURE: 256400 34.5406 -197.841 31.2779 -1.09208 450.435 -89.1892 398.84 -25.4102 974.003 PRESSAVG: 256400 -22.783 -250.106 80.4686 16.138 19.4154 70.0575 242.776 48.4697 15.8011 GPRESSAVG: 256400 -31.0804 -253.931 80.5055 3.31179 23.9459 70.7322 248.371 40.1849 16.7598 ENERGY: 256400 2814.2753 12043.3770 6374.0277 254.7586 -122100.4814 2805.4171 720.7475 0.0000 30796.3906 -66291.4877 299.8906 -66079.5734 -66063.8809 300.8515 432.8156 486.3263 483471.5155 4.1445 3.2084 PRESSURE: 256450 -364.879 -605.216 -121.918 -396.303 -134.386 -38.2434 20.3068 -90.4833 32.0182 GPRESSURE: 256450 -318.316 -623.534 -151.884 -379.969 -130.903 -191.769 82.3905 -23.9638 89.2381 PRESSAVG: 256450 -8.5707 -312.979 -41.9162 50.7497 65.4846 -41.9203 169.629 -69.5872 -2.90577 GPRESSAVG: 256450 -1.05644 -314.096 -51.607 57.1252 63.4263 -51.4699 168.236 -61.9943 -5.83364 ENERGY: 256450 2781.8649 11972.6398 6331.6156 256.8883 -121700.5633 2473.0856 720.0503 0.0000 30791.4032 -66373.0155 299.8421 -66161.6887 -66146.4091 299.2979 -155.7490 -119.9935 483820.6853 18.0027 18.8454 TCL: membrane dimensions at step 5500: {16.5166437557 -16.9481412574} TCL: Waters to push Up: 4435 4438 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4747 4768 4813 4828 4840 4843 4846 4915 4975 5083 5233 5284 5329 5407 5449 5485 5491 5533 5539 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10074 10161 10200 10236 10245 10275 10293 10326 10347 10416 10671 10737 10740 11196 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15024 15027 15030 15042 15060 15132 15138 15165 15252 15291 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 15951 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19681 19948 25207 30867 30894 32654 32708 32792 32819 34717 36642 36669 TCL: Waters to push Down: 4426 4429 4459 4552 4585 4603 4651 4654 4702 4717 4738 4771 4777 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5254 5299 5434 5530 5548 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10071 10098 10113 10119 10128 10167 10215 10239 10266 10308 10323 10341 10350 10443 10518 10560 10563 10566 10587 10617 10722 10770 10860 10917 14886 14916 14919 14931 14949 14994 14997 15003 15063 15066 15078 15102 15180 15249 15282 15306 15396 15486 15513 15522 15525 15549 15615 15711 15825 15867 15876 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19291 19411 19519 19531 19546 19624 19744 19759 19786 19807 19900 24109 24979 26722 27070 27484 27598 27850 30792 30813 30840 30876 30882 30885 30891 30912 30969 32717 32738 32765 32801 32807 32837 32894 34663 34726 34732 34735 34762 34780 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 5500 PRESSURE: 256500 -544.06 -97.7556 -221.899 -332.536 -93.2271 73.4391 -317.787 158.974 54.9502 GPRESSURE: 256500 -459.443 -78.3463 -228.464 -270.478 -46.1305 -54.5379 -293.569 276.317 26.3805 PRESSAVG: 256500 -21.3315 -0.852347 -154.508 -67.796 59.311 0.0336866 -157.332 -17.6832 20.1825 GPRESSAVG: 256500 -25.6346 -2.06827 -144.755 -67.6909 66.2008 4.37976 -151.508 -20.326 20.4972 TIMING: 256500 CPU: 179.362, 0.02752/step Wall: 179.362, 0.02752/step, 1.87671 hours remaining, 87568 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 256500 2766.4350 12093.4448 6272.1580 255.4750 -121452.4248 2244.8577 739.9245 0.0000 30680.6894 -66399.4404 298.7640 -66182.0221 -66190.8600 299.2428 -194.1123 -159.7310 483659.3092 19.3873 20.3545 PRESSURE: 256550 343.469 350.604 617.603 327.651 -156.217 -132.541 387.61 92.6866 -88.341 GPRESSURE: 256550 340.162 327.258 507.485 280.895 -85.995 -85.3896 227.861 95.6936 -74.4246 PRESSAVG: 256550 -23.163 312.793 247.771 116.408 -118.127 -22.0232 28.0549 93.6166 -87.851 GPRESSAVG: 256550 -20.9118 309.537 237.622 111.553 -116.928 -29.2355 9.4296 97.9131 -92.2305 ENERGY: 256550 2758.9813 12126.8993 6340.7810 260.3684 -121677.8709 2194.1262 740.4246 0.0000 30912.4870 -66343.8031 301.0212 -66131.1183 -66122.8934 299.1549 32.9702 59.9142 483248.2120 -76.3802 -76.6900 TCL: membrane dimensions at step 5600: {16.5195861507 -16.9547553682} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4525 4534 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4813 4828 4834 4840 4843 4846 4915 4975 5083 5233 5284 5329 5407 5449 5485 5491 5533 5539 5626 5740 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10074 10161 10185 10200 10236 10245 10275 10293 10326 10347 10416 10527 10671 10737 10740 10779 14871 14880 14889 14910 14925 14928 14958 14982 15024 15027 15030 15042 15060 15132 15138 15165 15252 15291 15324 15345 15372 15384 15393 15408 15414 15435 15462 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19003 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19345 19348 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19681 19843 19948 25207 30894 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4426 4429 4459 4471 4552 4585 4603 4651 4654 4702 4717 4738 4771 4777 4786 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5239 5254 5299 5317 5434 5530 5548 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10137 10167 10215 10239 10266 10308 10323 10341 10350 10443 10518 10560 10563 10566 10587 10617 10722 10770 10860 10917 14877 14886 14916 14919 14931 14949 14994 14997 15003 15063 15066 15078 15102 15249 15282 15306 15327 15396 15486 15513 15522 15525 15549 15615 15711 15825 15867 18958 18964 18982 19048 19060 19090 19141 19168 19177 19234 19240 19276 19291 19411 19516 19519 19531 19546 19624 19744 19759 19786 19789 19807 19900 24109 24979 26722 27484 27598 27850 30792 30813 30840 30876 30882 30885 30969 32717 32738 32765 32801 32807 32894 34663 34690 34726 34732 34735 34762 34780 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 5600 PRESSURE: 256600 120.544 164.583 -355.255 411.216 362.976 -505.197 -258.078 -116.533 -168.009 GPRESSURE: 256600 92.308 31.5945 -394.747 487.614 409.779 -412.32 -125.623 37.316 -133.026 PRESSAVG: 256600 -60.7985 116.59 154.284 243.586 -40.4179 -215.156 83.3901 125.959 23.2339 GPRESSAVG: 256600 -63.6501 117.761 167.187 249.257 -44.6768 -208.685 84.4987 119.499 28.8078 ENERGY: 256600 2800.0254 12082.5179 6348.0553 236.1859 -121700.0022 2383.6994 736.2730 0.0000 30891.4329 -66221.8124 300.8161 -66003.4797 -66015.4070 300.7866 105.1704 123.0204 483376.1391 -25.9942 -26.5064 PRESSURE: 256650 113.272 -189.867 90.4353 35.3553 48.4825 -111.195 329.552 -46.1894 218.207 GPRESSURE: 256650 217.599 -188.913 -6.6656 107.908 -19.0747 -109.414 502.253 -126.387 269.232 PRESSAVG: 256650 -38.0797 -7.18101 27.8188 254.16 28.1576 -247.099 230.329 35.6786 19.9525 GPRESSAVG: 256650 -28.6468 -9.57897 22.1119 254.415 14.6512 -249.958 246.09 45.1382 15.017 ENERGY: 256650 2857.7747 12013.1488 6349.9080 236.7423 -121723.7339 2470.8751 738.4935 0.0000 30859.8631 -66196.9284 300.5087 -65984.4359 -65970.9757 299.7877 126.6541 155.9188 483835.3806 3.3435 0.3405 TCL: membrane dimensions at step 5700: {16.4882628465 -16.9226012302} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4813 4828 4840 4843 4846 4900 4915 4975 5083 5233 5284 5329 5407 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10062 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10671 10737 10740 10779 14871 14874 14880 14889 14910 14925 14928 14958 14982 15024 15027 15030 15042 15060 15132 15138 15165 15252 15291 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19261 19315 19318 19345 19348 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19681 19843 19948 30867 30894 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4426 4429 4459 4552 4585 4603 4651 4654 4702 4717 4738 4771 4777 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5200 5239 5254 5317 5434 5548 5632 5686 5803 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10098 10113 10119 10128 10239 10266 10287 10308 10323 10341 10350 10443 10518 10560 10563 10566 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15102 15249 15282 15306 15327 15396 15486 15513 15522 15549 15615 15711 15825 18958 18964 18982 19048 19060 19090 19141 19168 19177 19204 19234 19240 19276 19291 19411 19477 19519 19531 19546 19624 19759 19786 19789 19807 19900 24109 24979 26722 27484 27598 27850 27871 30792 30813 30840 30876 30882 30885 30891 32717 32738 32801 32807 32894 34690 34726 34732 34735 34762 34780 34819 36567 36588 36657 36660 36666 36744 TCL: Reassign waters to push at step: 5700 PRESSURE: 256700 125.8 184.342 -519.929 130.558 -294.85 -338.011 -231.292 -328.826 -412.312 GPRESSURE: 256700 35.9299 59.2538 -503.135 -34.0188 -164.677 -284.163 -242.397 -429.951 -346.483 PRESSAVG: 256700 27.5004 -121.198 -200.671 -50.2345 42.8999 -244.321 134.852 -160.378 -40.552 GPRESSAVG: 256700 33.3517 -126.821 -202.579 -57.7158 47.1913 -234.672 133.249 -171.43 -42.1441 ENERGY: 256700 2842.2235 12142.1716 6308.5323 227.9860 -121695.4867 2518.5531 722.9966 0.0000 30741.2314 -66191.7922 299.3535 -65975.4038 -65977.5801 299.9293 -193.7875 -158.4099 483778.2795 9.9494 12.7996 PRESSURE: 256750 84.632 -154.559 -299.575 -319.352 151.42 63.378 -98.2945 86.2204 351.683 GPRESSURE: 256750 144.347 -106.573 -265.861 -203.764 123.516 -127.637 -68.0266 149.184 389.57 PRESSAVG: 256750 -1.94603 -38.4721 -271.732 -130.022 -78.3948 -131.014 -8.69029 -123.967 102.792 GPRESSAVG: 256750 -2.76112 -41.7458 -281.511 -128.104 -76.2705 -130.12 -2.78562 -121.015 110.229 ENERGY: 256750 2710.0698 12094.8276 6306.4775 251.2622 -121729.2251 2501.3062 733.0365 0.0000 30830.1804 -66302.0649 300.2197 -66081.7357 -66099.2131 300.2111 195.9118 219.1442 484473.3063 7.4839 10.3992 TCL: membrane dimensions at step 5800: {16.4058797733 -16.8837135354} TCL: Waters to push Up: 4435 4438 4465 4489 4525 4534 4573 4594 4633 4636 4660 4669 4690 4747 4768 4813 4828 4834 4840 4843 4846 4900 4915 4975 5083 5233 5284 5329 5407 5449 5485 5491 5539 5626 5740 9849 9852 9858 9882 9888 9918 9942 9999 10014 10035 10050 10056 10062 10074 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10671 10737 10740 10779 14874 14880 14889 14904 14910 14925 14928 14937 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15165 15252 15291 15324 15330 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19129 19132 19261 19315 19318 19348 19360 19375 19390 19396 19486 19501 19510 19525 19540 19606 19612 19681 19948 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4459 4552 4585 4603 4651 4654 4702 4717 4738 4771 4777 4786 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5239 5254 5434 5548 5686 5803 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10098 10113 10119 10128 10137 10239 10266 10287 10308 10323 10341 10350 10443 10518 10560 10563 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15249 15282 15285 15306 15327 15396 15486 15513 15522 15525 15549 15615 15711 15825 15867 18958 18964 18982 19048 19060 19090 19141 19168 19177 19204 19234 19240 19288 19291 19411 19477 19519 19531 19534 19546 19786 19807 19900 24109 24979 26722 27484 27598 27850 27871 30792 30813 30876 30882 30885 30891 30912 32717 32738 32765 32801 32807 32894 34663 34726 34732 34762 34780 34819 36567 36588 36615 36657 36666 36687 TCL: Reassign waters to push at step: 5800 PRESSURE: 256800 -24.3971 114.919 178.783 121.535 -461.174 113.234 120.089 207.949 -91.1186 GPRESSURE: 256800 26.6987 171.165 186.301 172.136 -390.961 183.392 186.343 319.663 -145.779 PRESSAVG: 256800 -10.3391 84.8052 -32.2262 -56.5055 -8.86444 0.880586 38.2319 68.7546 -38.3281 GPRESSAVG: 256800 -8.52341 90.4561 -29.9935 -51.0119 -10.5701 1.39379 34.8391 80.1601 -43.5164 ENERGY: 256800 2802.4252 12016.7523 6310.6714 243.7312 -121786.0176 2505.7676 756.0783 0.0000 30937.4957 -66213.0959 301.2647 -65996.0427 -66002.6244 300.7787 -192.2300 -170.0138 483873.1557 -19.1772 -20.8699 PRESSURE: 256850 257.99 -72.7999 -224.112 -28.3195 157.451 -158.88 -194.394 -173.93 694.27 GPRESSURE: 256850 237.415 -125.538 -121.141 66.5472 251.1 -278.178 -188.012 -165.771 714.301 PRESSAVG: 256850 90.8408 55.7395 -32.9346 86.379 -36.4098 29.2598 -39.1174 106.93 62.9119 GPRESSAVG: 256850 84.7757 51.0547 -31.7665 87.0204 -36.7976 33.5001 -30.1079 94.2796 67.7258 ENERGY: 256850 2762.2570 12089.2253 6332.0408 265.8378 -121776.1859 2647.0236 718.0289 0.0000 30857.8262 -66103.9461 300.4889 -65887.6660 -65891.5810 300.9011 369.9034 400.9386 483012.3077 39.1143 38.5680 TCL: membrane dimensions at step 5900: {16.4054215253 -16.8796164592} TCL: Waters to push Up: 4435 4438 4465 4489 4525 4534 4573 4594 4633 4636 4660 4663 4669 4747 4768 4828 4834 4840 4843 4846 4900 4915 4975 5083 5233 5284 5329 5407 5449 5485 5491 5533 5539 5626 5740 9849 9852 9858 9882 9888 9918 10014 10035 10050 10056 10062 10074 10161 10200 10236 10275 10293 10326 10347 10416 10671 10737 10740 10779 14874 14880 14889 14910 14925 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15165 15252 15291 15324 15330 15333 15345 15372 15384 15393 15408 15414 15435 15462 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19261 19315 19318 19345 19348 19360 19375 19390 19396 19486 19501 19510 19525 19540 19606 19612 19681 19948 25207 30867 30894 32708 32792 32819 34717 36489 36558 36669 TCL: Waters to push Down: 4426 4429 4459 4552 4585 4603 4651 4654 4684 4702 4717 4738 4744 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5239 5251 5254 5311 5434 5548 5632 5686 5803 9855 9861 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10098 10128 10239 10248 10266 10287 10308 10323 10341 10350 10443 10518 10560 10563 10587 10617 10722 10770 10860 10917 14877 14886 14916 14919 14931 14949 14994 14997 15003 15063 15066 15078 15102 15249 15282 15285 15306 15327 15513 15522 15549 15615 15711 15825 15867 15876 18958 18964 18982 19048 19060 19090 19141 19168 19177 19204 19234 19240 19276 19288 19291 19411 19477 19519 19531 19546 19786 19789 19807 19900 24109 24979 26722 27484 27598 27850 27871 30792 30813 30840 30876 30882 30885 30891 30969 32717 32738 32765 32801 32807 32894 34663 34726 34732 34762 34780 34819 36567 36588 36657 36660 36666 36744 TCL: Reassign waters to push at step: 5900 PRESSURE: 256900 -160.219 26.8049 36.6091 -95.2181 261.576 343.592 59.0172 130.442 -261.754 GPRESSURE: 256900 -183.369 -46.8014 71.5874 -164.004 229.988 333.59 68.621 70.3451 -167.725 PRESSAVG: 256900 -23.1411 1.90071 21.5232 31.5495 110.502 166.872 73.0843 38.5679 76.2323 GPRESSAVG: 256900 -25.3098 8.05183 19.7191 29.4775 112.518 163.304 62.7542 44.2089 74.9589 ENERGY: 256900 2810.5328 12039.9162 6334.4088 250.0528 -121718.6627 2393.8495 700.6807 0.0000 30936.8116 -66252.4104 301.2580 -66039.7078 -66026.4512 301.2684 -53.4656 -40.3685 482792.3972 54.5310 54.0556 PRESSURE: 256950 -176.515 169.3 88.7358 38.8835 -59.711 -33.092 -62.1536 -46.4881 -159.712 GPRESSURE: 256950 -195.746 176.114 28.5357 -6.87989 -5.96 -45.5363 49.5303 67.4647 -125.834 PRESSAVG: 256950 -86.6283 106.886 69.9607 -46.4406 -56.0366 68.3856 -65.0957 -46.2632 -93.6418 GPRESSAVG: 256950 -83.3169 111.405 66.7037 -48.0189 -66.0854 81.0573 -70.8341 -47.7699 -91.9472 ENERGY: 256950 2741.0136 12207.8666 6328.2714 271.6557 -121850.5148 2448.0081 747.5204 0.0000 30876.7032 -66229.4760 300.6727 -66012.6855 -66012.8694 301.3248 -131.9792 -109.1799 482656.0550 -78.7689 -80.4498 TCL: membrane dimensions at step 6000: {16.3953644204 -16.9068085967} TCL: Waters to push Up: 4435 4438 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4669 4747 4768 4813 4828 4840 4843 4846 4915 4975 5083 5233 5284 5329 5407 5449 5485 5491 5533 5539 5737 5740 9849 9852 9858 9882 9888 9918 9942 10014 10035 10050 10056 10062 10161 10200 10236 10245 10275 10326 10347 10416 10662 10671 10737 10740 14871 14880 14889 14904 14910 14925 14928 14937 14958 14982 15024 15027 15030 15042 15060 15132 15138 15165 15252 15291 15324 15330 15333 15345 15372 15384 15393 15408 15414 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19129 19132 19261 19315 19318 19348 19360 19375 19390 19396 19486 19501 19510 19525 19540 19606 19612 19681 19948 25207 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4459 4552 4585 4591 4603 4651 4654 4684 4702 4717 4738 4744 4771 4777 4786 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5239 5251 5254 5317 5434 5548 5632 5686 9855 9861 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10026 10098 10113 10128 10239 10248 10266 10287 10308 10341 10350 10443 10518 10560 10563 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14949 14994 15003 15063 15066 15078 15102 15249 15282 15306 15327 15396 15513 15522 15549 15615 15618 15711 15825 15867 18958 18964 18982 19048 19060 19090 19141 19177 19204 19234 19240 19276 19288 19291 19411 19519 19531 19546 19786 19807 19900 24109 24979 26722 27070 27598 27850 27871 30792 30813 30840 30876 30882 30891 30912 32717 32738 32765 32801 32807 32894 34663 34690 34726 34732 34762 34780 34819 36567 36588 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 6000 WRITING COORDINATES TO DCD FILE AT STEP 257000 WRITING COORDINATES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 257000 -149.309 -5.92177 238.158 -41.0813 -301.541 -244.502 41.6829 -86.2991 -343.738 GPRESSURE: 257000 -68.5823 -3.79995 216.096 -24.6297 -233.153 -226.036 124.093 -211.962 -414.344 PRESSAVG: 257000 32.0352 -29.2371 307.681 -104.459 56.7441 -259.781 98.6317 -203.82 65.4408 GPRESSAVG: 257000 28.9455 -33.1616 309.77 -109.636 66.5975 -281.38 106.266 -197.716 56.3993 TIMING: 257000 CPU: 193.229, 0.0277351/step Wall: 193.229, 0.0277351/step, 1.88752 hours remaining, 87835 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 257000 2809.2823 12019.2019 6342.9166 284.8749 -121721.2382 2401.2600 721.4681 0.0000 30874.0713 -66268.1632 300.6471 -66051.5833 -66051.3934 301.7157 -264.8626 -238.6930 482738.4310 51.4067 50.6474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 257000 PRESSURE: 257050 6.82046 106.111 18.2238 1.30356 112.116 -101.184 -231.749 67.1799 -497.046 GPRESSURE: 257050 106.016 234.867 -74.0033 -73.7205 60.2536 -88.6704 -267.669 142.68 -458.132 PRESSAVG: 257050 -0.650748 157.817 181.953 63.5859 -46.8448 -36.9319 -70.8492 99.7963 42.4563 GPRESSAVG: 257050 -0.828136 159.237 172.51 68.2493 -50.1114 -38.1293 -59.5238 94.9229 43.5917 ENERGY: 257050 2803.2187 12141.3338 6324.8841 251.7181 -121598.2442 2409.4494 707.6196 0.0000 30896.8332 -66063.1871 300.8687 -65843.0444 -65861.0170 301.4917 -126.0365 -97.2873 482693.1601 -1.6797 -2.4493 TCL: membrane dimensions at step 6100: {16.4278578036 -16.887273341} TCL: Waters to push Up: 4435 4438 4465 4489 4498 4534 4573 4594 4633 4636 4660 4663 4669 4690 4747 4768 4813 4828 4840 4843 4846 4915 5083 5233 5284 5329 5407 5449 5485 5491 5533 5539 5737 9852 9858 9882 9888 9918 9942 10014 10035 10050 10056 10062 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10671 10737 10740 14871 14874 14880 14889 14910 14925 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15165 15252 15267 15291 15300 15324 15330 15333 15345 15372 15384 15393 15408 15414 15462 15492 15555 15633 15693 15804 16110 16200 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19606 19612 19681 19948 21124 30867 30894 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4426 4429 4459 4552 4585 4591 4603 4651 4654 4684 4717 4771 4777 4786 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5200 5224 5251 5254 5311 5434 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10026 10065 10098 10113 10137 10215 10239 10248 10266 10287 10308 10341 10350 10443 10518 10560 10563 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14994 15003 15063 15066 15249 15282 15306 15327 15396 15513 15522 15549 15615 15711 15867 15876 18958 18964 18982 19048 19060 19090 19141 19177 19204 19234 19240 19276 19288 19291 19357 19411 19477 19519 19531 19546 19624 19786 19807 19900 24109 24979 26722 27484 27598 27850 30792 30813 30840 30876 30882 30885 30891 32717 32738 32765 32801 32807 32816 32894 34663 34726 34732 34762 34780 34819 36567 36588 36657 36660 36666 36744 TCL: Reassign waters to push at step: 6100 PRESSURE: 257100 -40.1846 245.602 310.866 2.31714 -464.178 -35.8047 -8.42688 415.572 209.282 GPRESSURE: 257100 117.039 172.297 333.336 -95.9226 -491.127 -155.103 21.7921 452.806 197.478 PRESSAVG: 257100 22.0594 110.85 95.6704 -43.5634 -18.0958 -14.6687 -256.418 317.212 78.8577 GPRESSAVG: 257100 28.8431 104.078 100.549 -46.2878 -22.1353 3.19144 -262.458 305.636 77.3166 ENERGY: 257100 2817.9841 12097.6656 6329.5964 270.4584 -121744.3353 2339.3265 748.4409 0.0000 31043.2627 -66097.6008 302.2946 -65882.9908 -65873.8790 301.6158 -98.3601 -58.8701 483432.3764 27.6071 28.0081 PRESSURE: 257150 377.198 137.153 -119.798 53.0792 321.866 251.877 -185.609 268.733 -233.618 GPRESSURE: 257150 413.021 152.419 -80.6187 164.91 333.494 282.927 3.95354 86.2437 -182.39 PRESSAVG: 257150 -0.436029 76.9717 160.84 -135.84 -1.86482 36.5078 -17.5696 336.96 -72.4589 GPRESSAVG: 257150 -4.30447 90.8598 167.568 -138.438 -3.93346 28.3766 -19.0909 337.662 -70.1903 ENERGY: 257150 2807.8335 12070.4664 6305.6433 263.8301 -121834.2324 2442.7660 739.2126 0.0000 30926.7781 -66277.7024 301.1603 -66061.0919 -66058.6726 301.7956 155.1487 188.0416 482696.2950 -24.9199 -26.1427 TCL: membrane dimensions at step 6200: {16.4471754469 -16.8922966315} TCL: Waters to push Up: 4435 4438 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4747 4768 4828 4840 4843 4846 4900 4915 4975 5083 5233 5284 5329 5407 5449 5485 5491 5533 5539 5737 9849 9852 9858 9882 9888 9918 9942 10014 10035 10050 10056 10062 10074 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10662 10671 10740 14871 14874 14880 14889 14910 14928 14958 14982 15024 15027 15030 15042 15060 15132 15138 15165 15252 15267 15291 15300 15324 15330 15333 15345 15372 15384 15393 15408 15414 15462 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19348 19360 19375 19390 19396 19417 19486 19501 19510 19525 19540 19606 19612 19681 19948 21124 30894 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4426 4429 4459 4552 4585 4603 4651 4654 4681 4684 4717 4738 4744 4771 4777 4786 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5200 5224 5239 5254 5404 5434 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10026 10098 10113 10128 10137 10239 10248 10266 10287 10308 10323 10341 10350 10443 10455 10518 10563 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14994 15003 15063 15066 15078 15249 15282 15306 15327 15513 15522 15549 15711 15867 18958 18964 18982 19048 19060 19090 19141 19168 19177 19204 19234 19240 19276 19288 19291 19357 19411 19477 19519 19531 19546 19759 19786 19807 19900 24109 24979 26722 27070 27598 27850 30792 30813 30840 30876 30882 30885 30891 32717 32738 32765 32801 32807 32816 32894 34663 34726 34732 34762 34780 34819 36567 36588 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 6200 PRESSURE: 257200 99.139 -204.997 168.761 -105.928 -394.104 90.9926 430.356 -32.0024 195.54 GPRESSURE: 257200 148.743 -274.251 147.19 -96.3265 -344.55 99.32 341.871 84.5227 177.015 PRESSAVG: 257200 -48.7586 6.50283 -23.2663 31.926 82.1439 170.494 129.081 90.9141 27.051 GPRESSAVG: 257200 -43.8333 -2.96161 -26.5245 24.4985 84.5062 170.974 129.267 100.373 24.781 ENERGY: 257200 2778.3777 12101.9842 6332.0304 254.1979 -121837.0118 2416.5880 734.9856 0.0000 30935.7815 -66283.0664 301.2480 -66067.9883 -66060.9864 300.7885 -33.1418 -6.2643 483198.9400 20.1454 21.8179 PRESSURE: 257250 38.5652 81.4261 -146.719 181.571 493.359 -376.825 -26.6329 -305.238 -196.111 GPRESSURE: 257250 139.059 59.8606 -265.309 169.538 498.383 -366.097 52.6329 -259.748 -148.201 PRESSAVG: 257250 -10.074 -45.0298 -25.0029 36.4186 46.7923 -144.388 169.577 -193.958 -58.7131 GPRESSAVG: 257250 -12.0541 -46.6076 -26.1072 49.6651 45.4225 -137.871 162.852 -196.135 -51.9256 ENERGY: 257250 2835.9687 12075.7517 6322.5095 237.2525 -121867.5018 2472.6403 740.3571 0.0000 30902.6764 -66280.3457 300.9256 -66062.0768 -66068.2141 300.7263 111.9379 163.0805 482543.5212 -7.3316 -6.1858 TCL: membrane dimensions at step 6300: {16.4869602504 -16.8407191774} TCL: Waters to push Up: 4435 4438 4465 4489 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4747 4768 4828 4840 4843 4846 4915 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5626 5737 9849 9852 9858 9882 9888 9918 9942 10014 10035 10050 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10662 10671 10737 10740 14880 14889 14910 14925 14928 14958 14982 15030 15042 15060 15132 15138 15165 15216 15252 15267 15291 15300 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15555 15633 15693 15804 16110 16200 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19192 19261 19300 19315 19318 19345 19348 19360 19375 19390 19396 19417 19486 19501 19510 19525 19540 19606 19612 19681 19948 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4432 4459 4552 4585 4603 4651 4654 4702 4717 4771 4777 4819 4855 4909 4921 4957 4966 5062 5068 5092 5107 5194 5197 5200 5251 5254 5299 5434 5530 5548 5632 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10098 10113 10119 10137 10215 10239 10248 10266 10287 10308 10323 10341 10350 10443 10455 10518 10560 10563 10587 10722 10860 10917 14877 14886 14913 14916 14919 14931 14994 15003 15039 15063 15066 15078 15249 15282 15306 15327 15396 15513 15522 15525 15549 15552 15711 15825 15867 18958 18964 18982 19048 19060 19090 19141 19168 19177 19234 19240 19276 19288 19291 19357 19411 19477 19519 19531 19534 19543 19546 19759 19786 19807 19900 24109 24979 26722 27070 27598 27850 30792 30813 30876 30882 30885 30891 32738 32801 32807 32894 34663 34732 34762 34780 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 6300 PRESSURE: 257300 -20.2955 -407.034 -376.524 -181.715 -187.519 -147.826 -404.467 -0.269609 -6.78607 GPRESSURE: 257300 -73.9158 -380.609 -234.44 -142.701 -225.103 -211.788 -359.88 -3.50577 141.595 PRESSAVG: 257300 65.1689 -163.166 -76.6205 -13.9484 -7.0141 -312.717 -26.0296 -154.778 90.3518 GPRESSAVG: 257300 63.1099 -170.263 -76.3485 -10.4825 0.162183 -316.82 -20.3524 -150.805 86.2302 ENERGY: 257300 2820.6264 12110.6151 6336.0222 247.4405 -121654.2295 2342.7332 734.8390 0.0000 30945.3737 -66116.5794 301.3414 -65899.0265 -65905.1926 300.5712 -71.5335 -52.4747 482213.5262 49.5022 49.8341 PRESSURE: 257350 85.2604 -152.999 129.719 19.9151 413.084 -72.6948 12.5557 -78.8753 529.371 GPRESSURE: 257350 28.7419 -206.682 -42.6529 47.36 467.686 -150.584 -106.788 -114.263 580.713 PRESSAVG: 257350 -78.3966 -231.397 27.6948 -35.1431 -42.1706 -86.5505 -99.7922 -61.7637 -43.2084 GPRESSAVG: 257350 -80.3753 -231.97 33.3273 -44.42 -43.3903 -89.0584 -115.466 -71.7184 -46.0565 ENERGY: 257350 2802.1601 12192.9655 6338.7551 230.9127 -121981.9153 2612.5220 767.7004 0.0000 30938.0413 -66098.8583 301.2700 -65883.4124 -65880.9710 301.4653 342.5716 359.0469 481677.0872 -54.5919 -56.6074 TCL: membrane dimensions at step 6400: {16.4717275817 -16.8604903677} TCL: Waters to push Up: 4435 4438 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4813 4828 4840 4843 4846 4915 4975 5083 5233 5284 5329 5407 5449 5485 5491 5539 5737 9852 9858 9882 9888 9918 9942 10014 10035 10050 10056 10062 10074 10161 10200 10236 10245 10275 10326 10347 10416 10527 10671 10737 10740 14871 14874 14880 14889 14910 14928 14958 14982 15024 15030 15042 15060 15132 15138 15165 15216 15252 15267 15291 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15555 15633 15693 15804 16110 16200 18949 18952 18979 18991 19003 19015 19018 19051 19114 19117 19120 19126 19192 19261 19315 19318 19348 19360 19375 19390 19396 19417 19486 19501 19510 19540 19606 19612 19948 21124 30867 30894 30921 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4429 4432 4459 4471 4552 4585 4591 4603 4651 4654 4702 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5200 5251 5317 5434 5530 5548 5632 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10098 10113 10119 10239 10266 10287 10308 10341 10350 10443 10455 10518 10560 10563 10587 10617 10722 10860 10917 14877 14886 14916 14919 14931 14994 15003 15063 15066 15078 15180 15249 15282 15285 15306 15327 15396 15513 15522 15549 15711 15825 15867 18958 18964 18982 19048 19060 19090 19141 19168 19177 19234 19240 19276 19288 19291 19357 19411 19519 19531 19546 19759 19786 19789 19807 19900 24109 24979 26722 27598 27850 30792 30813 30840 30876 30882 30891 30912 30969 32738 32765 32801 32807 32837 32894 34663 34726 34732 34762 34780 34819 36567 36588 36657 36660 36666 36687 TCL: Reassign waters to push at step: 6400 PRESSURE: 257400 -172.581 94.1752 -124.248 167.915 101.719 -148.512 -197.514 -53.605 -122.569 GPRESSURE: 257400 -107.777 -21.6637 -95.1611 186.092 51.0878 -149.495 -215.263 18.8537 -43.1694 PRESSAVG: 257400 67.967 -169.568 103.274 -52.1919 83.1796 47.8256 46.4896 89.7737 120.089 GPRESSAVG: 257400 77.8073 -166.293 91.8566 -57.7385 76.5204 51.1623 60.0284 88.5956 119.547 ENERGY: 257400 2805.5772 12148.9460 6359.1053 256.5717 -121803.6007 2381.0377 742.3725 0.0000 31077.3678 -66032.6226 302.6268 -65819.4832 -65806.5771 302.5232 -64.4771 -33.2863 482246.7160 90.4119 91.2914 PRESSURE: 257450 -412.23 -205.661 -228.024 -7.52059 -112.563 198.438 12.3609 92.1554 -472.337 GPRESSURE: 257450 -402.677 -33.2714 -177.106 76.0708 -101.219 151.31 -118.213 194.658 -454.713 PRESSAVG: 257450 74.8513 -148.356 -13.1742 -15.9809 -55.2863 251.333 29.3692 231.843 74.7547 GPRESSAVG: 257450 73.8945 -148.823 -5.5579 -9.19035 -52.5302 253.82 22.3068 223.709 71.8306 ENERGY: 257450 2781.0959 12149.0540 6334.5127 252.1886 -121686.0565 2426.1143 732.0017 0.0000 30999.6528 -66011.4365 301.8700 -65795.4452 -65791.6535 303.1194 -332.3770 -319.5363 482069.3963 31.4399 31.0650 TCL: membrane dimensions at step 6500: {16.4689845061 -16.875543093} TCL: Waters to push Up: 4435 4438 4465 4489 4525 4534 4573 4633 4636 4660 4663 4669 4690 4726 4747 4768 4813 4828 4840 4843 4846 4915 4975 5083 5233 5284 5329 5407 5449 5485 5491 5533 5539 5626 5737 9852 9858 9882 9888 9918 9942 10014 10035 10050 10056 10062 10074 10161 10200 10236 10245 10275 10326 10416 10527 10671 10737 10740 11196 14871 14874 14880 14889 14910 14928 14958 14982 15024 15027 15030 15042 15060 15132 15138 15165 15216 15252 15267 15291 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19261 19315 19318 19348 19360 19375 19390 19396 19417 19486 19501 19510 19525 19540 19606 19612 19948 30867 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4585 4591 4651 4654 4684 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5311 5317 5434 5530 5548 5632 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10071 10098 10113 10119 10239 10248 10266 10287 10308 10323 10341 10350 10443 10455 10518 10560 10563 10587 10722 10770 10860 10917 14877 14886 14916 14919 14931 14994 14997 15063 15066 15078 15249 15282 15306 15327 15513 15522 15549 15711 15825 15867 18958 18964 18982 19048 19060 19090 19141 19168 19177 19234 19240 19276 19288 19291 19357 19411 19477 19519 19531 19546 19744 19759 19786 19807 19900 24109 24979 25456 26722 27070 27598 27850 30792 30813 30840 30876 30882 30885 30891 30912 30969 32738 32765 32801 32807 32894 34663 34690 34726 34732 34762 34780 34819 36567 36588 36615 36657 36660 36666 36744 TCL: Reassign waters to push at step: 6500 PRESSURE: 257500 336.18 323.069 -152.739 421.19 1.93016 89.7376 69.8166 67.2183 0.527141 GPRESSURE: 257500 341.32 270.673 -186.784 472.69 -62.6131 51.4375 213.286 105.34 185.615 PRESSAVG: 257500 12.3764 -102.639 -156.306 64.3471 20.7599 162.98 55.6027 73.1679 33.9703 GPRESSAVG: 257500 7.89426 -93.2692 -154.217 72.7393 12.2248 161.196 57.3026 72.1532 43.2034 TIMING: 257500 CPU: 207.006, 0.0275537/step Wall: 207.006, 0.0275537/step, 1.87136 hours remaining, 87527 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 257500 2776.0031 12046.5165 6313.4466 263.6108 -121593.5114 2495.3114 719.0882 0.0000 30978.4575 -66001.0773 301.6636 -65783.5994 -65785.0225 302.2236 112.8792 154.7741 482239.0132 22.3689 21.1075 PRESSURE: 257550 -594.287 -18.3065 79.5986 3.85064 -522.961 33.0711 175.378 10.4976 -278.263 GPRESSURE: 257550 -567.699 -147.608 89.0385 56.7088 -371.159 -42.8104 173.312 -67.4063 -345.077 PRESSAVG: 257550 -94.0414 20.9673 -52.9681 94.0632 129.062 96.7128 111.035 43.1607 -26.7535 GPRESSAVG: 257550 -88.3406 12.5132 -49.4014 82.0222 132.271 94.1237 107.657 45.1 -32.8944 ENERGY: 257550 2856.2640 12216.9523 6319.8851 268.6623 -121680.3777 2288.4952 727.9609 0.0000 31056.0440 -65946.1137 302.4191 -65727.4984 -65731.8455 301.6881 -465.1705 -427.9782 483167.3207 2.7558 3.6787 TCL: membrane dimensions at step 6600: {16.451763369 -16.8548517836} TCL: Waters to push Up: 4435 4438 4465 4489 4492 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4747 4768 4828 4840 4843 4846 4915 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5539 5626 5737 9852 9858 9882 9888 9918 9942 10014 10035 10050 10056 10062 10074 10077 10161 10200 10236 10245 10275 10326 10416 10527 10671 10737 10740 10779 14871 14874 14880 14889 14910 14928 14958 14982 15015 15024 15027 15030 15042 15060 15132 15138 15165 15216 15252 15267 15291 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19261 19300 19315 19318 19345 19360 19375 19390 19396 19486 19501 19510 19525 19540 19606 19612 19948 21124 30867 30894 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4429 4459 4471 4585 4591 4603 4651 4654 4684 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5239 5254 5317 5434 5530 5548 5632 5686 9855 9861 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10071 10098 10113 10119 10128 10137 10239 10248 10266 10287 10308 10323 10341 10350 10443 10455 10518 10560 10563 10587 10617 10722 10770 10860 10917 14886 14916 14919 14931 14994 14997 15063 15066 15078 15249 15282 15306 15327 15396 15513 15522 15549 15552 15711 15825 15867 15876 18958 18964 19048 19060 19090 19141 19177 19195 19234 19240 19276 19288 19291 19357 19411 19477 19519 19534 19546 19744 19786 19807 19900 24109 24979 25456 26722 27070 27598 27850 30792 30813 30876 30882 30885 30891 30897 32738 32801 32807 32894 34663 34726 34732 34762 34780 34819 36567 36588 36615 36657 36660 36666 36687 36744 TCL: Reassign waters to push at step: 6600 PRESSURE: 257600 -335.224 -128.879 399.834 -297.316 196.487 -209.558 -22.3663 -62.8599 233.325 GPRESSURE: 257600 -318.669 129.117 368.091 -280.274 193.382 -142.926 32.0833 -150.186 259.649 PRESSAVG: 257600 -8.21141 -58.9108 -59.9223 -132.979 -60.4098 -61.1189 -186.074 -3.34666 47.8772 GPRESSAVG: 257600 -10.1091 -50.0811 -60.2609 -125.613 -57.5347 -59.348 -187.128 -9.75303 46.8388 ENERGY: 257600 2759.5478 12043.0110 6329.5053 246.9593 -121639.7863 2452.6660 717.2187 0.0000 31127.2083 -65963.6699 303.1121 -65744.9155 -65742.8649 303.2874 31.5294 44.7877 482618.4282 -6.9146 -6.9350 PRESSURE: 257650 162.313 163.18 350.834 46.477 -78.5414 -136.074 53.3668 31.2093 431.826 GPRESSURE: 257650 210.34 106.007 343.572 78.1132 -78.7398 -64.8221 138.484 50.7808 452.842 PRESSAVG: 257650 -7.80987 10.0261 149.183 -161.873 94.2022 -136.397 -265.445 24.6701 -85.3539 GPRESSAVG: 257650 -5.50409 10.6675 137.84 -174.322 88.169 -140.869 -253.171 40.3617 -83.0692 ENERGY: 257650 2828.4817 12185.8049 6261.7758 243.8516 -121687.4681 2480.9004 729.9699 0.0000 30901.7291 -66054.9548 300.9164 -65837.9943 -65832.7057 302.0512 171.8660 194.8141 482456.9351 0.3461 -0.1347 TCL: membrane dimensions at step 6700: {16.4341873004 -16.8431038339} TCL: Waters to push Up: 4435 4438 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4747 4768 4828 4834 4840 4843 4846 4900 4915 5083 5233 5284 5329 5407 5410 5449 5485 5491 5539 5626 9852 9858 9882 9888 9918 9942 10014 10035 10050 10062 10074 10077 10161 10200 10236 10245 10275 10326 10347 10416 10527 10671 10737 10740 14871 14874 14880 14889 14910 14928 14958 14979 14982 15024 15030 15042 15060 15132 15138 15165 15252 15267 15291 15324 15333 15345 15372 15384 15393 15408 15414 15462 15492 15555 15633 15693 15804 16110 18949 18952 18979 18991 19015 19018 19051 19114 19117 19120 19126 19261 19300 19315 19318 19345 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19948 21124 25207 30867 30894 32708 32792 32819 34717 36558 36642 36669 TCL: Waters to push Down: 4426 4429 4459 4585 4603 4651 4654 4681 4684 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5311 5434 5530 5548 5632 5686 9855 9861 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10071 10098 10113 10119 10137 10239 10248 10266 10287 10308 10323 10341 10350 10443 10455 10518 10530 10560 10563 10584 10587 10617 10722 10770 10860 10917 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15180 15249 15282 15306 15327 15513 15522 15549 15552 15711 15825 15867 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19276 19288 19291 19357 19411 19477 19519 19531 19534 19546 19744 19759 19786 19807 19900 24109 24979 25456 27598 27850 30792 30813 30876 30882 30885 30891 30969 32738 32801 32807 32894 34663 34690 34726 34732 34762 34780 34819 36567 36588 36657 36660 36666 36744 TCL: Reassign waters to push at step: 6700 PRESSURE: 257700 -55.6911 460.225 -176.153 507.078 -261.266 55.7468 -184.739 85.1054 -121.159 GPRESSURE: 257700 -73.0024 411.971 -203.527 500.84 -157.984 135.617 -81.0982 106.822 -129.666 PRESSAVG: 257700 119.682 29.5167 226.338 -10.7532 -53.341 -16.8289 84.0915 80.7012 20.8627 GPRESSAVG: 257700 116.751 26.6052 228.633 -6.9625 -59.7953 -18.9183 82.042 78.7558 31.9958 ENERGY: 257700 2852.4655 12039.2346 6331.1401 262.4713 -121670.0677 2454.4280 738.9074 0.0000 31111.9116 -65879.5092 302.9631 -65662.1374 -65660.9754 302.6430 -146.0387 -120.2175 482221.5252 29.0680 29.6505 PRESSURE: 257750 66.1027 -242.007 -191.784 24.7589 77.5259 -44.6487 -179.739 -21.8353 -81.5377 GPRESSURE: 257750 132.757 -170.773 -328.421 -18.9388 100.313 165.362 -160.679 -37.4431 -99.9678 PRESSAVG: 257750 -119.833 15.0304 36.1643 213.907 9.33452 83.6319 85.1275 102.278 60.255 GPRESSAVG: 257750 -120.034 19.4482 34.7846 213.332 20.444 91.1039 80.2986 97.7793 56.6458 ENERGY: 257750 2845.9319 12102.7820 6304.5728 249.0656 -121958.4984 2733.2530 696.2591 0.0000 31055.6679 -65970.9660 302.4154 -65752.1550 -65754.1863 302.6821 20.6970 44.3677 481052.8557 -16.7477 -14.3146 TCL: membrane dimensions at step 6800: {16.4453053971 -16.8207233352} TCL: Waters to push Up: 4435 4438 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4813 4828 4834 4840 4843 4846 4900 4915 5083 5233 5284 5329 5407 5449 5485 5491 5539 9852 9858 9882 9888 9918 9942 10014 10035 10050 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10416 10527 10671 10737 10740 10779 14871 14874 14880 14889 14910 14928 14937 14958 14979 14982 15024 15030 15042 15060 15132 15138 15165 15216 15252 15267 15291 15324 15333 15345 15372 15384 15393 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 18991 19015 19018 19051 19114 19117 19120 19126 19261 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19948 21124 25207 30867 30894 30921 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4429 4444 4459 4471 4585 4591 4603 4651 4654 4681 4702 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5239 5254 5395 5434 5530 5548 5632 5686 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10137 10239 10248 10266 10287 10308 10323 10341 10350 10443 10455 10518 10530 10560 10563 10587 10617 10722 10770 10860 10917 14886 14916 14919 14931 14949 14994 14997 15003 15063 15066 15078 15180 15249 15282 15306 15327 15396 15486 15513 15522 15549 15552 15615 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19276 19288 19291 19357 19411 19477 19516 19519 19546 19744 19759 19786 19807 24109 24979 25456 27598 27850 30792 30813 30840 30876 30882 32738 32801 32807 32894 34690 34726 34732 34762 34780 34819 36567 36588 36615 36657 36660 36666 36687 TCL: Reassign waters to push at step: 6800 PRESSURE: 257800 -143.115 49.3938 -137.288 95.8915 329.943 -2.24269 -62.0616 -61.0456 208.978 GPRESSURE: 257800 -14.1481 -109.83 -204.456 3.92952 310.169 -44.2928 -25.5137 -116.151 167.817 PRESSAVG: 257800 105.766 -134.809 -3.49628 31.7743 88.5766 -81.8442 25.2347 -99.0666 1.4214 GPRESSAVG: 257800 104.925 -141.904 -0.572155 25.2652 80.5349 -83.4443 30.2201 -101.732 6.29252 ENERGY: 257800 2779.1003 12213.4566 6306.3107 250.9109 -121893.1853 2501.1424 731.8593 0.0000 31080.9661 -66029.4391 302.6618 -65805.9850 -65823.8818 302.6387 131.9354 154.6126 480957.9172 65.2546 63.9176 PRESSURE: 257850 249.362 -156.322 -80.3542 -368.789 290.35 -161.54 110.601 -6.7797 549.921 GPRESSURE: 257850 281.162 -79.793 -115.273 -323.552 453.847 -53.7446 5.92084 -73.8776 493.711 PRESSAVG: 257850 -23.9076 -2.88281 -243.709 -136.846 -30.1376 -288.509 -92.236 -215.77 52.0382 GPRESSAVG: 257850 -20.0443 -1.39395 -247.649 -127.169 -21.0154 -282.812 -105.653 -219.139 42.3041 ENERGY: 257850 2777.7986 12129.6748 6286.8361 250.9300 -121817.8571 2474.4468 720.7235 0.0000 31164.0138 -66013.4335 303.4705 -65795.4617 -65791.5572 302.6759 363.2109 409.5736 481197.1243 -0.6690 0.4148 TCL: membrane dimensions at step 6900: {16.4579233038 -16.8253461636} TCL: Waters to push Up: 4435 4438 4465 4489 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4834 4840 4843 4846 4900 4915 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5539 5626 9852 9858 9882 9888 9918 10014 10035 10050 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10416 10527 10671 10737 10740 10779 14871 14874 14880 14889 14910 14928 14958 14979 14982 15024 15027 15030 15042 15060 15132 15138 15165 15216 15267 15291 15324 15330 15333 15345 15372 15384 15393 15408 15414 15462 15492 15555 15633 15693 15804 18949 18952 18979 18991 19015 19018 19051 19114 19117 19120 19126 19261 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19948 21124 25207 30867 30894 32792 32819 34717 36642 36669 TCL: Waters to push Down: 4429 4444 4459 4585 4591 4651 4654 4717 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5200 5224 5239 5317 5434 5548 5632 5686 9855 9867 9876 9891 9894 9903 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10137 10239 10248 10266 10287 10308 10341 10350 10371 10443 10455 10518 10563 10587 10617 10722 10770 10860 10917 14886 14916 14919 14931 14949 14994 14997 15003 15063 15066 15078 15180 15186 15249 15282 15306 15327 15396 15486 15513 15522 15549 15552 15615 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19168 19177 19234 19240 19276 19288 19291 19357 19411 19477 19519 19546 19759 19786 19807 19900 24109 24979 25456 27070 27598 27850 30792 30813 30876 30882 30891 30912 32738 32801 32807 32894 34726 34732 34762 34780 34819 36567 36588 36657 36666 TCL: Reassign waters to push at step: 6900 PRESSURE: 257900 -231.773 -272.587 -243.347 -267.558 -77.8669 170.411 -155.369 337.996 -278.829 GPRESSURE: 257900 -265.789 -227.466 -186.937 -264.933 -61.4484 139.95 -142.541 323.233 -196.593 PRESSAVG: 257900 -73.6593 -29.5041 -227.285 -139.229 -28.9895 -136.847 -102.669 18.237 50.0686 GPRESSAVG: 257900 -79.6961 -40.8488 -213.993 -138.039 -29.6433 -134.983 -103.96 23.0657 53.8173 ENERGY: 257900 2818.2662 12230.4426 6295.4993 248.7400 -121782.0053 2393.5956 740.4776 0.0000 30873.0457 -66181.9383 300.6371 -65961.0160 -65968.0936 301.7949 -196.1562 -174.6098 482132.4825 -17.5267 -18.5074 PRESSURE: 257950 -614.651 -84.8595 142.329 15.7009 -357.283 148.79 -58.4919 184.865 222.799 GPRESSURE: 257950 -607.042 -75.8285 134.087 202.072 -394.767 66.2213 -149.097 218.75 341.328 PRESSAVG: 257950 -94.5617 105.598 -216.426 169.68 8.657 -60.0846 -220.516 84.8646 -31.9667 GPRESSAVG: 257950 -94.4404 114.09 -230.61 173.804 6.42662 -61.4259 -210.47 77.8636 -29.196 ENERGY: 257950 2785.6286 12096.4490 6295.8243 254.5684 -121616.1853 2203.9820 707.5299 0.0000 31098.5369 -66173.6662 302.8329 -65956.7250 -65954.4581 301.9227 -249.7118 -220.1605 482104.5903 -39.2905 -39.0699 TCL: membrane dimensions at step 7000: {16.4780751816 -16.8552398356} TCL: Waters to push Up: 4435 4438 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4813 4828 4840 4843 4846 4900 4915 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5626 9852 9858 9882 9888 9918 9942 10014 10035 10050 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10416 10527 10671 10737 10740 10779 14871 14874 14880 14889 14910 14928 14937 14958 14979 14982 15024 15030 15042 15060 15132 15138 15165 15216 15252 15267 15291 15324 15330 15333 15345 15372 15384 15393 15408 15414 15492 15555 15633 15693 15804 15951 16110 18949 18952 18979 18991 19015 19018 19051 19114 19117 19120 19126 19261 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19606 19612 19948 25207 30867 30894 32708 32792 32819 34717 36642 36669 TCL: Waters to push Down: 4429 4459 4585 4591 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5200 5224 5239 5299 5317 5434 5548 5632 5686 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10098 10113 10119 10137 10239 10248 10266 10287 10308 10323 10335 10341 10350 10371 10443 10455 10518 10530 10563 10587 10617 10722 10860 10917 14886 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15249 15282 15306 15396 15486 15513 15522 15549 15552 15711 15867 18958 18964 18982 19048 19060 19090 19141 19168 19177 19204 19234 19240 19276 19288 19291 19357 19411 19477 19519 19546 19759 19786 19807 19900 24109 24979 25456 27598 27850 30792 30813 30840 30876 30882 30891 32717 32738 32765 32801 32807 32894 34690 34726 34732 34762 34780 34819 36567 36588 36615 36657 36666 36687 TCL: Reassign waters to push at step: 7000 WRITING COORDINATES TO DCD FILE AT STEP 258000 WRITING COORDINATES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 258000 -222.07 27.7421 420.144 116.263 -215.677 640.084 -44.0712 371.307 -204.583 GPRESSURE: 258000 -208.932 62.2671 484.362 -18.2255 -254.225 660.987 -91.2712 463.788 -128.179 PRESSAVG: 258000 95.6039 54.8447 144.175 166.526 28.1141 242.306 -189.888 115.614 26.7185 GPRESSAVG: 258000 92.908 54.3907 150.525 165.679 31.0622 236.644 -199.317 123.029 25.1879 TIMING: 258000 CPU: 220.836, 0.0276588/step Wall: 220.836, 0.0276588/step, 1.87465 hours remaining, 87826 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 258000 2772.9712 12117.2743 6327.1016 256.2377 -121635.5225 2243.2811 715.0673 0.0000 31003.8182 -66199.7710 301.9105 -65983.8307 -65975.8334 301.9076 -214.1100 -197.1117 481524.3918 50.1455 49.7194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 258000 PRESSURE: 258050 -342.302 -60.9877 54.1792 62.4097 168.31 -110.521 -224.899 1.28464 188.829 GPRESSURE: 258050 -326.55 -62.874 66.0365 68.7207 232.724 105.089 -29.7761 17.0813 199.005 PRESSAVG: 258050 45.3405 -49.8574 401.482 66.6699 -153.744 450.297 -36.5689 372.852 13.7713 GPRESSAVG: 258050 43.6801 -46.6466 410.077 66.9438 -149.892 460.7 -23.6701 366.511 13.5244 ENERGY: 258050 2875.2217 12039.3982 6301.1652 244.8410 -121828.6561 2375.9974 735.1955 0.0000 31011.7447 -66245.0924 301.9877 -66027.6166 -66027.8994 301.8672 4.9457 35.0599 480617.2344 -31.5439 -30.8960 TCL: membrane dimensions at step 7100: {16.4811209215 -16.8223812464} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4813 4828 4840 4843 4846 4900 4915 4975 5083 5233 5284 5329 5407 5449 5485 5491 5539 9852 9858 9882 9888 9918 9942 10014 10035 10050 10056 10062 10074 10077 10161 10200 10236 10245 10293 10326 10347 10416 10527 10671 10740 10779 14871 14874 14880 14889 14910 14928 14958 14979 14982 15024 15030 15042 15060 15069 15132 15138 15165 15216 15252 15267 15291 15324 15333 15345 15372 15393 15408 15414 15492 15555 15633 15693 15804 15951 16110 18949 18952 18979 19015 19018 19051 19114 19117 19126 19132 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19612 19948 21124 25207 30894 30921 32708 32792 32819 34717 36642 36669 TCL: Waters to push Down: 4426 4459 4546 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5239 5299 5317 5395 5434 5530 5548 5632 5686 9867 9876 9891 9894 9906 9909 9930 10011 10026 10065 10098 10113 10119 10128 10239 10248 10266 10308 10317 10323 10341 10350 10443 10455 10518 10530 10563 10587 10722 10860 10917 14886 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15249 15282 15306 15396 15420 15486 15513 15522 15549 15711 15867 18958 18964 18982 19048 19060 19090 19141 19168 19177 19204 19234 19240 19276 19288 19291 19357 19411 19519 19546 19759 19786 19807 19900 24109 24979 25456 27598 27850 30792 30813 30840 30876 30882 30885 30897 30912 32738 32765 32801 32807 32816 32894 34690 34726 34732 34762 34780 34819 36567 36588 36615 36657 36666 36687 TCL: Reassign waters to push at step: 7100 PRESSURE: 258100 359.314 133.81 145.473 405.681 72.9517 302.194 157.844 165.013 -253.329 GPRESSURE: 258100 414.76 -2.02565 163.708 469.612 115.06 119.517 53.1412 222.985 -296.77 PRESSAVG: 258100 5.82559 -29.8046 143.815 166.481 74.2275 36.6206 18.6142 70.5537 93.7634 GPRESSAVG: 258100 9.59932 -31.7854 131.177 159.645 70.9304 29.7421 10.7197 70.522 89.3524 ENERGY: 258100 2822.8901 12092.1629 6276.2363 257.1415 -122138.9191 2689.8811 715.3499 0.0000 31096.8590 -66188.3982 302.8166 -65970.5991 -65971.2342 302.4249 59.6456 77.6833 480055.9594 57.9388 56.6274 PRESSURE: 258150 641.445 40.4308 -33.5353 358.661 394.11 -176.459 -81.5907 -408.401 -155.494 GPRESSURE: 258150 681.15 44.4024 -99.4916 276.054 393.382 -197.241 -113.492 -324.932 -124.918 PRESSAVG: 258150 -60.9552 -79.3037 -127.387 211.311 30.9738 17.9358 -147.051 -196.932 62.3543 GPRESSAVG: 258150 -55.5523 -74.1131 -121.737 220.717 39.9617 14.3239 -155.506 -198.445 56.5292 ENERGY: 258150 2699.9751 12163.1763 6329.9786 266.6183 -121913.7202 2580.6487 731.7279 0.0000 30851.9617 -66289.6338 300.4318 -66073.8130 -66064.4020 301.8066 293.3535 316.5381 480637.9565 10.7909 13.6462 TCL: membrane dimensions at step 7200: {16.5120746845 -16.8383372375} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4840 4843 4846 4900 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5740 9852 9858 9882 9888 9918 9942 10014 10035 10050 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10671 10737 10740 11196 14871 14874 14880 14889 14910 14928 14937 14958 14982 15024 15030 15042 15060 15132 15138 15165 15216 15252 15267 15291 15324 15330 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 15951 16110 18949 18952 18979 18991 19015 19018 19051 19114 19117 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19417 19486 19501 19510 19525 19540 19612 19948 21124 25207 30894 30921 32708 32792 32819 34717 36642 36669 TCL: Waters to push Down: 4426 4432 4444 4459 4546 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5254 5299 5317 5395 5434 5530 5548 5632 5686 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10128 10239 10248 10266 10308 10317 10323 10335 10341 10350 10443 10455 10482 10518 10530 10563 10587 10722 10860 10917 14886 14916 14919 14931 14949 14994 15039 15063 15066 15078 15180 15249 15282 15306 15396 15486 15513 15522 15549 15552 15711 15867 18958 18964 18982 19060 19090 19141 19168 19177 19234 19240 19276 19288 19291 19357 19411 19519 19546 19759 19786 19807 19900 24109 24979 25456 26722 27598 27850 30792 30813 30840 30876 30882 30885 30891 32738 32765 32801 32807 32816 32894 34663 34726 34732 34762 34780 34819 36567 36588 36615 36657 36660 36666 36687 39802 TCL: Reassign waters to push at step: 7200 PRESSURE: 258200 -382.545 96.9952 -393.114 216.843 -17.7854 93.6218 -327.387 -41.7396 -206.067 GPRESSURE: 258200 -306.107 -56.5509 -294.841 92.6935 26.3484 -1.98245 -369.826 1.45062 -205.578 PRESSAVG: 258200 -9.60795 -33.9108 -168.696 170.832 -55.5967 -88.9758 -145.551 -291.662 -55.1787 GPRESSAVG: 258200 -8.13252 -28.0846 -180.047 166.3 -65.0644 -86.9996 -130.491 -300.06 -45.2771 ENERGY: 258200 2788.1627 12102.9687 6355.8714 246.3436 -121680.6544 2220.3292 739.6781 0.0000 30697.8268 -66529.4738 298.9308 -66312.8482 -66312.0146 300.6235 -202.1327 -161.7788 480735.9746 -40.1278 -39.4913 PRESSURE: 258250 343.045 -155.654 -169.775 -111.345 -53.5104 -52.6661 66.5039 68.8209 317.369 GPRESSURE: 258250 251.757 -65.6618 -162.143 -131.986 39.2706 -31.6225 134.796 260.179 386.816 PRESSAVG: 258250 90.907 116.03 -213.473 163.108 -21.1269 52.6549 -22.5503 -0.561893 40.3954 GPRESSAVG: 258250 87.4234 102.475 -207.47 161.574 -14.3925 47.5197 -25.8174 13.3848 40.9431 ENERGY: 258250 2775.8299 12090.9612 6279.5652 255.1899 -122043.3216 2547.6771 710.6600 0.0000 30914.5864 -66468.8519 301.0416 -66256.2715 -66244.8747 299.4580 202.3012 225.9478 479810.7892 36.7252 37.9913 TCL: membrane dimensions at step 7300: {16.5519601447 -16.8483651172} TCL: Waters to push Up: 4435 4438 4456 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4813 4828 4840 4843 4846 4900 4915 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5626 5740 9852 9858 9888 9918 9942 10014 10035 10056 10062 10074 10077 10161 10200 10236 10245 10275 10326 10347 10527 10671 10737 10740 10779 11196 14871 14874 14880 14889 14910 14937 14958 14979 14982 15024 15027 15030 15042 15060 15069 15132 15138 15165 15216 15252 15267 15291 15300 15324 15333 15345 15372 15384 15408 15414 15492 15555 15633 15693 15804 15951 16110 18949 18952 18979 18991 19015 19018 19051 19117 19126 19132 19192 19261 19300 19315 19318 19360 19375 19390 19396 19417 19486 19510 19525 19540 19612 19948 21124 25207 30894 30921 32708 32792 32819 34717 36558 36642 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5254 5299 5317 5395 5434 5530 5548 5686 9855 9864 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10128 10239 10248 10266 10308 10317 10323 10341 10350 10443 10455 10482 10518 10530 10563 10587 10722 10860 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15249 15282 15306 15396 15513 15522 15549 15618 15711 15867 15984 18958 18964 18982 19048 19060 19078 19090 19141 19168 19177 19204 19234 19240 19276 19288 19291 19357 19411 19477 19519 19546 19759 19786 19807 19900 24109 24979 25456 26722 27484 27598 27850 30792 30813 30876 30882 30891 32738 32765 32801 32807 32816 32894 34663 34726 34732 34762 34780 34819 36567 36588 36615 36657 36666 36744 39802 TCL: Reassign waters to push at step: 7300 PRESSURE: 258300 74.7783 -231.263 191.332 -161.679 265.284 -172.228 188.828 -46.9026 -209.535 GPRESSURE: 258300 154.198 -58.3583 241.968 -166.444 225.85 -221.615 68.2073 19.795 -207.751 PRESSAVG: 258300 44.8145 -117.762 -26.4677 -34.249 -24.7642 21.9146 161.455 191.383 30.1486 GPRESSAVG: 258300 54.9214 -109.797 -22.9641 -40.4636 -31.9198 22.5833 159.769 184.955 23.3833 ENERGY: 258300 2786.1904 12026.5781 6336.0425 247.4693 -121654.0148 2318.4302 718.1996 0.0000 30851.2490 -66369.8557 300.4248 -66150.6781 -66161.8738 300.6391 43.5091 57.4323 481162.2177 16.7330 15.4616 PRESSURE: 258350 36.1681 121.487 88.4154 307.254 -155.129 10.6883 -257.092 -50.8493 -719.017 GPRESSURE: 258350 10.9915 -91.0037 81.139 218.426 -71.7013 90.7775 -244.245 10.58 -688.686 PRESSAVG: 258350 -8.89998 -205.048 192.744 -89.9814 -13.4681 -84.7291 -19.977 -43.8518 61.0236 GPRESSAVG: 258350 -19.3126 -213.328 197.606 -89.59 -4.42665 -74.8808 -19.3354 -36.7519 58.0503 ENERGY: 258350 2844.4626 12073.7013 6305.4134 244.9550 -121753.7002 2374.1226 731.1758 0.0000 30839.4693 -66340.4001 300.3101 -66127.0726 -66112.8766 300.3846 -279.3259 -249.7988 481069.8968 12.8852 11.4370 TCL: membrane dimensions at step 7400: {16.522178568 -16.8161092215} TCL: Waters to push Up: 4435 4438 4456 4465 4474 4489 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4813 4828 4840 4843 4846 4900 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5626 5740 9852 9858 9888 9918 10014 10035 10062 10074 10077 10161 10200 10236 10245 10326 10347 10416 10527 10671 10737 10740 11196 14871 14874 14880 14889 14910 14958 14979 14982 15024 15027 15030 15042 15060 15132 15138 15165 15216 15252 15291 15300 15324 15330 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 15951 16110 18949 18952 18979 19015 19018 19051 19117 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19417 19486 19501 19510 19525 19540 19612 19948 21124 30867 30894 30921 32708 32792 32819 34717 36558 36642 36669 TCL: Waters to push Down: 4429 4432 4444 4459 4585 4591 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5239 5254 5299 5317 5395 5434 5530 5548 5686 5809 9855 9861 9864 9867 9876 9891 9894 9906 9909 9930 10011 10026 10065 10071 10098 10113 10119 10128 10215 10239 10248 10266 10308 10317 10323 10335 10341 10350 10443 10455 10482 10518 10530 10563 10587 10617 10722 10860 10917 14886 14916 14919 14931 14949 14994 15063 15066 15078 15180 15189 15249 15282 15306 15396 15486 15513 15522 15549 15552 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19168 19177 19204 19234 19240 19276 19288 19291 19357 19411 19519 19546 19705 19744 19759 19786 19807 19900 24109 24979 25456 26722 27070 27484 27598 27850 30792 30813 30876 30882 30891 30897 30912 32717 32738 32765 32801 32807 32816 32894 34663 34726 34732 34762 34780 34819 36567 36588 36657 36666 36687 36744 39802 TCL: Reassign waters to push at step: 7400 PRESSURE: 258400 -331.767 -201.405 231.406 -159.004 -0.509616 -18.2 -339.909 -128.472 16.4346 GPRESSURE: 258400 -266.948 -216.911 260.22 -180.092 41.0637 60.7939 -361.297 -106.931 -52.4112 PRESSAVG: 258400 -104.081 -30.4316 257.926 88.0805 48.943 189.005 -235.777 58.2752 20.2855 GPRESSAVG: 258400 -94.5611 -24.8801 261.376 85.4667 48.4441 192.238 -245.321 58.1589 15.1086 ENERGY: 258400 2794.1957 12003.1184 6321.3278 257.4641 -121529.2288 2302.2108 732.6325 0.0000 30701.0121 -66417.2673 298.9619 -66200.2889 -66201.5686 299.9639 -105.2805 -92.7652 480777.8658 -11.6174 -10.3361 PRESSURE: 258450 -355.645 -68.398 62.6563 204.379 609.066 -104.225 -160.169 -2.97935 -22.3756 GPRESSURE: 258450 -312.505 42.8567 158.351 331.516 604.907 -122.459 -71.684 -74.7402 34.6295 PRESSAVG: 258450 68.9655 -17.2548 240.903 112.214 11.212 -78.776 -149.474 -59.2159 -1.89092 GPRESSAVG: 258450 73.276 -16.9751 235.11 118.197 5.65648 -81.0494 -131.788 -53.5284 2.23125 ENERGY: 258450 2806.0553 12000.7194 6352.4309 224.3567 -121760.7811 2433.9300 731.0159 0.0000 30841.1804 -66371.0926 300.3268 -66157.3176 -66149.1571 300.3286 77.0150 109.0104 480181.7181 26.0955 27.0546 TCL: membrane dimensions at step 7500: {16.5378189716 -16.8264106477} TCL: Waters to push Up: 4435 4438 4465 4474 4489 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4813 4828 4840 4843 4846 4900 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5626 5740 9852 9858 9888 9918 9942 10035 10062 10074 10077 10161 10200 10227 10236 10245 10326 10347 10416 10527 10671 10737 10740 14871 14874 14880 14889 14904 14910 14928 14937 14958 14982 15024 15027 15030 15042 15060 15138 15165 15216 15252 15291 15300 15324 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19117 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19417 19486 19501 19510 19525 19540 19606 19612 21124 25207 30894 30921 32708 32792 32819 34717 36489 36558 36642 36669 TCL: Waters to push Down: 4429 4444 4459 4585 4591 4651 4654 4717 4738 4771 4777 4819 4855 4861 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5239 5254 5299 5317 5356 5395 5434 5530 5548 5686 5809 9855 9861 9864 9867 9876 9891 9894 9906 9909 9930 10011 10026 10065 10071 10098 10113 10119 10128 10239 10248 10266 10308 10317 10335 10341 10350 10371 10443 10455 10482 10518 10530 10563 10587 10617 10722 10860 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15249 15282 15306 15396 15513 15522 15549 15618 15711 15825 15867 18958 18964 18982 19048 19060 19090 19141 19177 19204 19234 19240 19276 19288 19291 19357 19411 19519 19531 19546 19705 19744 19759 19786 19807 19900 24109 24979 25456 26722 27598 27850 30792 30813 30876 30882 30885 32717 32738 32765 32801 32807 32816 32837 32894 34663 34726 34732 34762 34780 34819 36567 36588 36657 36666 36744 39802 TCL: Reassign waters to push at step: 7500 PRESSURE: 258500 64.6533 -109.607 -313.205 254.446 -278 308.234 -149.271 343.613 -37.2936 GPRESSURE: 258500 97.3833 -47.5327 -349.145 358.633 -164.986 333.303 -149.374 201.038 -75.7736 PRESSAVG: 258500 -20.9165 -213.23 -195.617 161.132 34.5004 62.7337 -207.437 127.817 -33.301 GPRESSAVG: 258500 -25.4257 -206.814 -193.117 161.943 39.3038 62.4312 -221.649 108.32 -28.963 TIMING: 258500 CPU: 234.76, 0.027849/step Wall: 234.76, 0.027849/step, 1.88368 hours remaining, 87626 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 258500 2738.6064 12035.4941 6387.5688 262.9185 -121757.1932 2356.7704 705.3137 0.0000 30856.4715 -66414.0498 300.4757 -66197.6983 -66201.1038 300.3827 -83.5468 -47.7920 480885.9017 -6.5724 -5.0283 PRESSURE: 258550 -234.142 244.385 -276.101 158.723 427.69 149.172 181.859 -8.63094 -313.646 GPRESSURE: 258550 -200.218 255.593 -241.996 67.3196 454.524 161.12 101.07 26.2809 -264.444 PRESSAVG: 258550 -104.601 -5.41549 -448.657 116.253 -48.0021 332.931 -72.8725 257.883 37.1183 GPRESSAVG: 258550 -96.9354 -1.04039 -439.587 116.937 -51.3211 334.729 -69.666 275.22 31.1646 ENERGY: 258550 2805.8012 12031.5613 6298.4177 252.3185 -121751.8443 2285.2498 688.4596 0.0000 31019.0373 -66370.9987 302.0587 -66157.0443 -66151.7312 301.1854 -40.0323 -3.3791 480025.3099 -38.4949 -39.0306 TCL: membrane dimensions at step 7600: {16.4905590177 -16.8288980385} TCL: Waters to push Up: 4435 4438 4465 4474 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4843 4846 4900 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5626 5737 9849 9852 9858 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10671 10740 11196 14871 14874 14880 14889 14904 14910 14937 14958 14979 14982 15024 15030 15042 15060 15138 15165 15216 15252 15291 15324 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 18991 19015 19018 19051 19114 19117 19126 19132 19261 19300 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 25207 30894 30921 32708 32792 32819 34717 36558 36642 36669 TCL: Waters to push Down: 4429 4444 4459 4552 4585 4591 4651 4654 4717 4738 4771 4777 4819 4855 4861 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5239 5254 5299 5356 5395 5434 5548 5632 5686 5809 9855 9861 9864 9867 9876 9891 9894 9906 9909 9930 9936 10011 10026 10065 10098 10113 10119 10128 10239 10248 10266 10308 10317 10335 10341 10350 10443 10455 10482 10518 10530 10563 10587 10617 10722 10860 10917 14886 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15231 15249 15282 15306 15396 15513 15522 15549 15552 15642 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19177 19195 19204 19234 19240 19276 19288 19291 19357 19411 19519 19531 19546 19759 19786 19807 19900 24109 24979 25456 26722 27598 27850 30792 30813 30876 30882 30885 32717 32738 32801 32807 32816 32894 34663 34690 34726 34732 34762 34780 34819 36567 36588 36615 36657 36660 36666 36687 39802 TCL: Reassign waters to push at step: 7600 PRESSURE: 258600 -55.29 80.4347 -296.712 -22.9809 30.6838 -91.1359 -81.4986 -200.058 604.65 GPRESSURE: 258600 -89.705 8.29054 -206.651 35.7564 86.3098 -11.5592 -103.114 -328.227 667.885 PRESSAVG: 258600 40.5935 -21.212 -144.39 -153.435 69.1002 51.9091 197.214 -98.6136 -1.0806 GPRESSAVG: 258600 28.7324 -30.2358 -163.712 -157.198 72.1963 52.558 198.706 -105.225 5.01878 ENERGY: 258600 2769.0443 12150.2595 6318.2371 255.7652 -121766.7862 2353.9915 740.2553 0.0000 30802.7662 -66376.4672 299.9527 -66159.0078 -66166.3063 300.6065 193.3478 221.4965 480344.2137 36.2044 35.3158 PRESSURE: 258650 -579.377 -365.96 365.615 -207.206 104.178 171.664 77.6441 254.659 232.194 GPRESSURE: 258650 -541.004 -281.837 349.086 -218.012 -22.957 182.865 -2.8047 362.219 374.305 PRESSAVG: 258650 3.20369 -121.141 257.961 -47.886 -47.0409 -98.2056 219.507 -113.569 87.6576 GPRESSAVG: 258650 8.85233 -114.966 264.834 -42.4929 -46.4362 -107.966 220.313 -116.32 79.3462 ENERGY: 258650 2823.5284 12052.8862 6312.2309 238.4414 -121507.9247 2284.1676 715.6343 0.0000 30827.6864 -66253.3494 300.1954 -66039.3563 -66032.0723 300.4746 -81.0016 -63.2188 480154.6561 14.6068 13.9208 TCL: membrane dimensions at step 7700: {16.4600868949 -16.7636637905} TCL: Waters to push Up: 4435 4438 4465 4489 4498 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4813 4828 4840 4843 4846 4900 4975 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5626 9852 9858 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10275 10293 10326 10347 10416 10527 10671 10737 10740 11196 14871 14874 14880 14889 14904 14910 14937 14958 14979 14982 15024 15030 15042 15060 15138 15165 15216 15291 15330 15333 15345 15372 15408 15414 15492 15507 15555 15633 15693 15804 16200 18949 18952 18979 18991 19015 19018 19051 19117 19126 19132 19261 19300 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 30867 30894 30945 32708 32792 32819 34717 36558 36642 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4552 4585 4591 4651 4654 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5356 5395 5434 5530 5548 5686 5809 9855 9864 9867 9876 9891 9894 9906 9909 9930 10011 10026 10065 10071 10098 10113 10119 10128 10239 10248 10266 10308 10317 10335 10341 10350 10443 10455 10482 10518 10530 10563 10587 10722 10860 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15231 15249 15282 15306 15420 15513 15522 15549 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19276 19291 19357 19411 19519 19531 19546 19624 19759 19786 19807 19900 24109 24979 26722 27598 27850 30792 30813 30840 30876 30882 30897 32717 32738 32765 32801 32807 32816 32894 34663 34690 34726 34732 34762 34780 34819 36567 36588 36657 36660 36666 36744 39802 TCL: Reassign waters to push at step: 7700 PRESSURE: 258700 -401.955 18.9626 445.833 0.0600196 -100.514 -221.136 -75.4223 -186.302 143.271 GPRESSURE: 258700 -415.139 -57.48 335.059 -72.9813 -82.2509 -136.938 -64.8914 -271.004 229.405 PRESSAVG: 258700 -5.05452 -134.229 470.169 -45.085 -30.8639 -179.029 43.3569 -81.032 -105.419 GPRESSAVG: 258700 -8.74964 -139.137 474.121 -38.1884 -34.3233 -169.919 35.295 -74.9273 -102.735 ENERGY: 258700 2880.0339 12123.8728 6315.4364 245.0626 -121687.9884 2410.2107 712.5566 0.0000 30936.6765 -66064.1388 301.2567 -65846.5369 -65852.5600 301.5010 -119.7325 -89.3281 480778.8198 -47.1124 -48.6027 PRESSURE: 258750 -65.9882 -37.0968 261.195 -129.853 -494.637 351.453 -79.1759 222.52 -178.207 GPRESSURE: 258750 -37.554 -10.3288 204.855 11.6576 -376.152 373.146 27.5642 141.364 -172.184 PRESSAVG: 258750 87.0921 40.1315 367.985 -96.8763 -55.2728 39.783 -60.1528 -50.1521 -40.8338 GPRESSAVG: 258750 87.2829 32.1345 365.809 -99.3006 -51.5479 53.0001 -50.5218 -67.5382 -44.0751 ENERGY: 258750 2788.3229 12121.7963 6334.9248 262.4091 -121708.0924 2313.5535 706.4040 0.0000 31134.8614 -66045.8205 303.1866 -65830.4188 -65827.0051 302.7697 -246.2773 -195.2967 480897.6625 -3.0048 -2.7800 TCL: membrane dimensions at step 7800: {16.4983514851 -16.7546786438} TCL: Waters to push Up: 4435 4438 4465 4489 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4813 4828 4840 4843 4846 4900 4915 4975 5023 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5626 5836 9852 9858 9882 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10245 10275 10326 10347 10416 10527 10671 10737 10740 11196 14871 14874 14880 14889 14904 14910 14937 14958 14979 14982 15024 15027 15030 15042 15060 15165 15216 15252 15291 15300 15324 15330 15345 15372 15408 15414 15492 15507 15555 15633 15693 15804 15951 16200 18949 18952 18979 19015 19018 19051 19117 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19948 21124 30867 30894 30921 30945 32708 32792 32819 34717 36642 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4528 4552 4585 4651 4654 4681 4717 4738 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5251 5299 5356 5434 5548 5632 5686 5809 9855 9861 9864 9876 9891 9894 9906 9909 9930 10011 10026 10071 10098 10113 10119 10239 10248 10266 10287 10308 10317 10335 10341 10350 10443 10455 10482 10518 10530 10563 10587 10722 10860 10917 14886 14913 14916 14919 14931 14949 14994 14997 15063 15066 15078 15180 15249 15282 15306 15420 15486 15513 15522 15549 15618 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19276 19288 19291 19357 19411 19519 19531 19546 19624 19759 19786 19807 19900 23281 24109 24979 26722 27598 27850 30792 30813 30876 30882 30885 32717 32738 32765 32801 32807 32816 32894 34663 34690 34726 34732 34762 34780 34819 36567 36588 36657 36666 39802 TCL: Reassign waters to push at step: 7800 PRESSURE: 258800 393.008 318.821 -310.767 270.259 90.8802 215.19 -194.806 144.861 -89.2007 GPRESSURE: 258800 319.078 307.299 -192.447 322.448 86.5198 195.558 -225.008 278.273 80.3979 PRESSAVG: 258800 2.66712 59.0565 -147.117 17.4286 -33.1295 25.1336 -233.57 -102.881 1.21495 GPRESSAVG: 258800 7.0514 70.0286 -149.375 18.635 -37.4384 14.7518 -229.783 -85.0392 3.03161 ENERGY: 258800 2784.5410 12129.1473 6331.6209 253.3990 -121442.5828 2195.1273 714.4100 0.0000 30961.3851 -66072.9523 301.4973 -65855.2970 -65858.0794 302.2777 131.5624 161.9987 480780.0213 -9.7491 -9.1185 PRESSURE: 258850 192.808 80.9529 -407.855 117.456 43.9725 -210.724 -218.78 -31.6089 243.713 GPRESSURE: 258850 204.819 26.1121 -476.195 62.6789 -34.2624 -344.19 -313.65 -43.3077 419.682 PRESSAVG: 258850 -29.7707 79.6208 -295.746 92.6334 -9.67936 60.7405 -78.6682 112.234 -37.7324 GPRESSAVG: 258850 -35.0825 68.885 -301.543 93.3836 -16.2723 59.3564 -91.2361 118.064 -33.1528 ENERGY: 258850 2746.6099 12185.6153 6375.7277 262.2361 -121749.6413 2345.2518 742.6248 0.0000 31042.5447 -66049.0309 302.2877 -65832.7483 -65831.7462 301.7934 160.1646 196.7462 481074.3927 -25.7275 -28.1692 TCL: membrane dimensions at step 7900: {16.4841023257 -16.7965565241} TCL: Waters to push Up: 4435 4438 4465 4474 4489 4492 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4843 4846 4915 4975 5023 5083 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5836 9852 9858 9882 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10671 10737 10740 10779 14871 14874 14880 14889 14904 14910 14925 14958 14979 14982 15024 15027 15030 15042 15060 15138 15165 15216 15291 15324 15330 15333 15345 15372 15408 15414 15492 15507 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19117 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19948 21124 25207 30867 30894 30921 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4471 4528 4546 4552 4585 4591 4651 4654 4681 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5254 5299 5317 5356 5434 5548 5686 5809 9855 9861 9864 9876 9891 9894 9906 9909 9930 10011 10026 10065 10098 10113 10119 10239 10248 10266 10287 10308 10317 10335 10341 10350 10443 10455 10482 10518 10530 10563 10587 10722 10860 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15249 15282 15306 15396 15420 15513 15522 15549 15711 15825 15867 15984 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19276 19288 19291 19357 19399 19411 19519 19531 19546 19624 19759 19786 19807 19900 21187 23281 24109 24979 26722 27598 27850 30792 30813 30876 30882 30885 32717 32738 32765 32801 32807 32816 32894 34663 34690 34726 34732 34762 34780 34819 36567 36588 36657 36666 39802 TCL: Reassign waters to push at step: 7900 PRESSURE: 258900 -204.248 -177.252 -134.654 -136.699 -281.584 -313.783 -81.7263 -52.7032 -0.348459 GPRESSURE: 258900 -235.971 -149.694 -111.408 -115.176 -141.805 -337.752 -88.2796 43.9893 -55.4533 PRESSAVG: 258900 60.4631 -114.633 -162.589 -41.0081 6.83947 -219.234 -46.6008 65.3868 14.6534 GPRESSAVG: 258900 53.4031 -113.954 -153.089 -47.252 13.5055 -221.03 -32.6853 60.1218 20.8019 ENERGY: 258900 2827.3602 12154.3227 6345.6971 279.8865 -121847.2092 2301.7752 735.8043 0.0000 31056.9495 -66145.4136 302.4279 -65930.7645 -65921.8604 302.0443 -162.0602 -144.4098 481412.6552 27.3187 29.2368 PRESSURE: 258950 -13.419 -269.067 286.115 -225.525 -419.442 -186.151 42.3141 -267.036 413.364 GPRESSURE: 258950 82.9053 -205.292 230.63 -379.852 -420.499 -141.782 26.7922 -254.742 426.512 PRESSAVG: 258950 39.3104 -174.873 215.416 -111.634 3.77841 -198.468 55.8446 -92.1719 45.1422 GPRESSAVG: 258950 46.4833 -168.659 210.714 -120.806 8.31683 -202.592 56.1222 -83.9141 39.6228 ENERGY: 258950 2809.7071 12067.0255 6406.9836 251.0631 -121744.4975 2405.7403 728.2652 0.0000 31091.4901 -65984.2225 302.7643 -65764.6648 -65778.1746 302.2509 -6.4989 29.6392 481535.4770 29.4103 31.4743 TCL: membrane dimensions at step 8000: {16.4643388491 -16.7844230274} TCL: Waters to push Up: 4435 4438 4465 4474 4489 4492 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4813 4828 4840 4843 4846 4900 4915 4975 5083 5173 5233 5284 5329 5407 5449 5485 5491 5533 5539 9852 9858 9882 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10245 10275 10326 10347 10416 10527 10671 10737 10740 10779 11196 14871 14874 14880 14889 14904 14910 14925 14937 14958 14979 14982 15024 15027 15030 15042 15060 15138 15165 15291 15324 15330 15333 15345 15372 15408 15414 15492 15507 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19117 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4528 4552 4585 4603 4651 4654 4684 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5239 5254 5299 5356 5395 5434 5548 5686 5809 9855 9861 9864 9867 9876 9891 9894 9906 9909 9930 10011 10026 10065 10098 10113 10119 10239 10248 10308 10317 10335 10341 10350 10371 10443 10455 10482 10518 10530 10563 10617 10722 10917 14886 14913 14916 14919 14931 14949 14994 14997 15063 15066 15078 15180 15249 15282 15306 15327 15396 15420 15513 15522 15549 15615 15711 15825 15867 15984 18958 18964 18982 19048 19060 19078 19090 19141 19177 19234 19240 19276 19288 19291 19357 19411 19519 19531 19546 19744 19759 19786 19807 19900 23281 24109 24979 26722 27598 27850 30792 30813 30840 30876 30882 30891 32717 32738 32801 32807 32816 32894 34663 34690 34726 34732 34762 34780 34819 36567 36588 36657 36660 36666 39802 TCL: Reassign waters to push at step: 8000 PRESSURE: 259000 370.476 404.6 122.876 146.571 -194.616 226.36 129.557 88.2231 -415.543 GPRESSURE: 259000 310.097 510.059 96.501 167.594 -66.2606 275.385 107.744 2.00207 -409.717 PRESSAVG: 259000 -16.4202 73.751 158.791 -0.178739 9.50554 6.70001 -33.187 -132.696 122.397 GPRESSAVG: 259000 -10.79 59.5098 157.443 3.73696 1.54059 14.4895 -34.6895 -136.244 120.101 TIMING: 259000 CPU: 248.716, 0.0279111/step Wall: 248.716, 0.0279111/step, 1.884 hours remaining, 87739 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 259000 2803.2051 12092.1976 6332.7424 238.2542 -121947.4909 2621.0761 726.0498 0.0000 30973.8922 -66160.0735 301.6191 -65942.7796 -65946.3771 302.8255 -79.8945 -55.2933 481906.5707 38.4942 36.9506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 259000 WRITING COORDINATES TO DCD FILE AT STEP 259000 WRITING COORDINATES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 259050 89.8359 325.814 -330.564 63.7242 -230.891 343.72 -291.007 3.95165 -651.86 GPRESSURE: 259050 139.12 314.159 -439.178 29.4584 -184.832 503.224 -275.03 -205.663 -713.148 PRESSAVG: 259050 9.38031 301.569 -100.692 -12.7355 1.10629 129.882 -7.43384 -166.775 45.5507 GPRESSAVG: 259050 13.2343 323.699 -106.95 -6.26027 1.34448 127.119 -8.39857 -168.1 38.0348 ENERGY: 259050 2776.6957 12034.4605 6352.2962 276.7169 -121449.6229 2248.6944 728.4544 0.0000 30874.3349 -66157.9700 300.6497 -65943.3451 -65938.4826 301.3147 -264.3052 -252.9533 483018.9427 18.6791 17.5378 TCL: membrane dimensions at step 8100: {16.486982451 -16.8028937128} TCL: Waters to push Up: 4435 4438 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4843 4846 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 5740 9852 9858 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10662 10671 10740 11196 14871 14874 14880 14889 14904 14910 14925 14937 14958 14979 15027 15030 15042 15060 15138 15165 15291 15324 15330 15333 15345 15372 15408 15414 15492 15507 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19117 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19606 21124 30867 30894 32708 32792 32819 36642 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4528 4552 4585 4651 4654 4684 4702 4717 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5239 5254 5299 5317 5356 5395 5434 5548 5809 9855 9861 9864 9876 9891 9894 9906 9909 9912 9930 9936 10011 10026 10065 10098 10113 10119 10239 10248 10308 10317 10335 10341 10350 10443 10455 10482 10518 10530 10551 10560 10563 10617 10722 10917 14886 14913 14916 14919 14931 14949 14994 14997 15063 15066 15078 15180 15249 15282 15306 15327 15396 15513 15522 15549 15552 15615 15618 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19276 19288 19291 19357 19411 19519 19531 19546 19705 19744 19759 19786 19807 19900 23281 24109 24979 26722 27598 27850 30792 30813 30876 30882 30885 32717 32738 32801 32807 32816 32894 34663 34726 34732 34762 34780 34819 36567 36588 36657 36666 39802 TCL: Reassign waters to push at step: 8100 PRESSURE: 259100 127.678 178.65 -115.058 151.367 -362.874 130.229 -76.0224 -80.6493 15.9607 GPRESSURE: 259100 172.542 127.782 -131.749 103.587 -320.164 77.0443 -53.4705 -95.9965 34.4319 PRESSAVG: 259100 -43.6678 134.29 -154.927 8.39237 23.0503 148.766 -108.38 -105.666 -33.2373 GPRESSAVG: 259100 -51.6772 119.305 -150.727 4.77948 26.6343 146.518 -106.607 -105.641 -29.0275 ENERGY: 259100 2806.0777 12029.2977 6327.3608 249.9243 -121313.6414 2242.4616 716.8884 0.0000 30729.9423 -66211.6886 299.2436 -65993.3802 -66003.0330 300.2107 -73.0784 -37.7300 483118.7670 -17.9516 -18.0235 PRESSURE: 259150 -525.739 -231.509 -414.216 -61.904 -104.649 -66.1524 -406.26 206.14 42.0936 GPRESSURE: 259150 -324.297 -242.124 -267.376 -15.6457 -63.3414 -53.5875 -252.929 110.858 -82.1206 PRESSAVG: 259150 -55.7023 -101.501 -75.5741 -10.5381 5.63523 46.5436 -18.0971 28.1823 33.2515 GPRESSAVG: 259150 -50.5923 -103.031 -78.3988 -13.7944 -2.18499 52.2459 -20.8828 18.3245 40.9433 ENERGY: 259150 2765.4317 12045.8416 6380.1058 277.3679 -121430.7046 2189.1213 729.9701 0.0000 30827.5698 -66215.2964 300.1943 -65997.4583 -66007.3250 300.9678 -196.0980 -156.5863 483563.7089 -5.6052 -3.9447 TCL: membrane dimensions at step 8200: {16.4548680505 -16.7932804062} TCL: Waters to push Up: 4435 4438 4465 4474 4489 4492 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4843 4846 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5740 5836 9852 9858 9882 9888 9918 9942 10035 10056 10062 10074 10161 10200 10236 10245 10293 10326 10347 10416 10527 10662 10671 10740 11196 14871 14874 14880 14889 14904 14910 14958 14979 15024 15030 15042 15060 15069 15165 15291 15300 15324 15330 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 15951 18949 18952 18979 19015 19018 19051 19117 19120 19126 19132 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19606 21124 30894 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4444 4459 4552 4585 4603 4651 4654 4717 4738 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5299 5356 5434 5548 5686 5809 9855 9861 9864 9876 9891 9894 9906 9909 9912 9930 9936 10011 10026 10065 10071 10098 10113 10119 10239 10248 10308 10317 10335 10341 10350 10443 10455 10482 10518 10530 10560 10563 10587 10722 10860 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15063 15066 15078 15180 15249 15282 15306 15327 15396 15486 15513 15522 15549 15642 15711 15825 15867 15984 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19276 19291 19357 19411 19477 19519 19531 19546 19744 19759 19786 19807 19900 23281 24109 24979 26722 27598 27850 30792 30813 30876 30882 30885 30891 32738 32765 32801 32807 32816 32837 32894 34663 34690 34726 34732 34762 34780 34819 36567 36588 36615 36657 36666 36744 39802 TCL: Reassign waters to push at step: 8200 PRESSURE: 259200 -510.03 187.471 -211.681 207.289 -518.362 -413.754 -209.37 108.525 539.395 GPRESSURE: 259200 -539.252 191.602 -302.727 203.183 -451.382 -355.975 -233.666 147.31 589.266 PRESSAVG: 259200 -0.0788724 -144.916 -46.1246 -58.9362 -1.70185 -310.651 -112.694 139.354 106.498 GPRESSAVG: 259200 1.4777 -135.559 -50.6421 -59.9933 6.15909 -309.659 -102.856 152.366 102.386 ENERGY: 259200 2839.3659 11928.9844 6339.2188 269.1353 -121483.6788 2224.0642 724.3571 0.0000 30852.2007 -66306.3523 300.4341 -66089.7006 -66094.6889 299.4654 -162.9989 -133.7894 482677.1167 34.9058 36.6742 PRESSURE: 259250 559.908 -3.95511 -316.574 -65.8072 197.382 -179.552 -252.537 -206.607 596.713 GPRESSURE: 259250 560.814 -176.357 -400.567 -54.5031 202.12 -145.994 -394.244 -144.772 646.753 PRESSAVG: 259250 -83.9246 14.1109 -184.42 -24.9683 37.7232 -218.954 -127.775 54.4679 11.8986 GPRESSAVG: 259250 -90.263 -2.78912 -189.525 -15.7834 33.776 -220.321 -141.784 55.4258 19.6086 ENERGY: 259250 2808.7353 11983.5486 6315.0163 246.5855 -121938.3358 2428.8751 733.3970 0.0000 31220.4613 -66201.7167 304.0202 -65986.9566 -65982.0960 301.0093 451.3344 469.8960 481514.8880 -11.4343 -12.2928 TCL: membrane dimensions at step 8300: {16.516159673 -16.8431363497} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4828 4843 4846 4900 4915 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5539 9852 9858 9882 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10242 10245 10275 10326 10347 10416 10527 10662 10671 10737 10740 11196 14871 14874 14880 14889 14904 14910 14925 14958 14979 14982 15024 15027 15030 15042 15060 15138 15165 15216 15291 15324 15330 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 16143 16200 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19261 19300 19315 19318 19360 19375 19390 19396 19486 19510 19525 19540 19606 19612 21124 30894 30921 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4552 4585 4603 4651 4654 4681 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5200 5224 5239 5254 5299 5356 5434 5548 5686 5809 9855 9861 9864 9876 9891 9906 9909 9912 9930 9936 10011 10026 10065 10071 10098 10113 10119 10239 10248 10287 10308 10317 10335 10341 10350 10443 10455 10482 10518 10530 10560 10563 10722 10860 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15249 15282 15306 15327 15396 15486 15513 15522 15549 15552 15618 15642 15711 15825 15867 15984 18958 18982 19048 19060 19090 19141 19177 19234 19240 19276 19291 19357 19399 19411 19477 19519 19531 19546 19624 19705 19744 19759 19786 19807 19900 23281 24109 24979 26722 27598 27850 30792 30813 30876 30882 30912 32738 32801 32807 32816 32894 34663 34726 34732 34762 34780 34819 36567 36588 36615 36657 36660 36666 36744 39802 TCL: Reassign waters to push at step: 8300 PRESSURE: 259300 198.022 -123.377 -469.976 -231.59 400.845 335.292 -554.091 -88.7402 26.7728 GPRESSURE: 259300 293.094 -90.793 -361.594 -124.739 311.848 381.501 -400.471 -59.9008 56.1228 PRESSAVG: 259300 -34.7339 84.5549 -263.464 -6.74211 99.4807 143.986 -212.501 -146.581 -8.12645 GPRESSAVG: 259300 -29.2806 99.8016 -250.697 -7.23941 103.432 143.338 -198.321 -155.354 -16.2788 ENERGY: 259300 2797.6494 12106.4451 6344.7202 257.4159 -121703.6974 2387.6492 735.2099 0.0000 30897.8268 -66176.7807 300.8784 -65957.5857 -65965.6834 300.9930 208.5465 220.3550 480462.3161 18.8735 19.2908 PRESSURE: 259350 -504.136 -74.8223 264.896 45.8434 179.601 345.206 132.999 -162.425 12.6118 GPRESSURE: 259350 -378.726 -2.71383 98.6282 60.254 214.226 314.894 139.437 -149.303 -22.9398 PRESSAVG: 259350 41.6094 -11.1619 -27.7597 1.01688 106.322 313.824 -181.867 -155.856 -6.57732 GPRESSAVG: 259350 42.8495 -11.8754 -30.4227 -0.95597 107.246 310.818 -183.706 -147.389 -0.885225 ENERGY: 259350 2814.1109 12088.4838 6345.8797 257.7810 -121719.8684 2361.0281 757.2279 0.0000 30938.2135 -66157.1436 301.2717 -65942.9809 -65936.5393 301.0465 -103.9745 -62.4801 480203.6946 47.1181 49.7369 LDB: TIME 268.854 LOAD: AVG 2.52787 MAX 2.70781 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.679632 LDB: TIME 268.857 LOAD: AVG 2.52787 MAX 2.57587 PROXIES: TOTAL 459 MAXPE 9 MAXPATCH 9 Refine 0.679632 TCL: membrane dimensions at step 8400: {16.4771240467 -16.8138141808} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4492 4498 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4843 4846 4900 4975 5083 5173 5233 5284 5407 5410 5449 5485 5491 5533 5539 9852 9858 9882 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10242 10275 10326 10347 10416 10527 10662 10671 10737 10740 11196 14871 14874 14880 14889 14904 14910 14925 14937 14958 14979 14982 15024 15027 15030 15042 15060 15069 15138 15165 15252 15291 15330 15345 15372 15393 15408 15414 15492 15555 15633 15693 15804 16200 18949 18952 18979 19015 19018 19051 19114 19117 19126 19132 19300 19315 19318 19360 19375 19390 19396 19486 19510 19525 19540 19606 19948 21124 30867 30894 30921 32708 32792 32819 36642 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4471 4528 4552 4585 4603 4651 4654 4681 4684 4702 4717 4738 4777 4786 4819 4855 4909 4912 4921 4924 4957 4966 5068 5092 5194 5197 5224 5239 5254 5356 5434 5548 5686 5809 9855 9861 9864 9876 9891 9894 9903 9906 9909 9912 9930 9936 10011 10026 10065 10098 10113 10119 10239 10248 10308 10317 10335 10341 10350 10443 10455 10482 10518 10530 10563 10722 10917 14886 14916 14919 14931 14949 14994 15003 15039 15063 15066 15078 15180 15249 15282 15306 15396 15486 15513 15522 15549 15552 15618 15711 15825 15867 18958 18964 18982 19048 19060 19078 19090 19141 19177 19234 19240 19276 19291 19357 19411 19519 19531 19546 19744 19759 19786 19807 19900 23281 24109 24979 26722 27598 27850 30792 30813 30840 30876 30882 30891 32717 32738 32801 32807 32816 32894 34663 34726 34732 34762 34780 34819 36567 36588 36657 36666 36744 39802 TCL: Reassign waters to push at step: 8400 PRESSURE: 259400 326.778 188.487 -391.722 386.401 -271.88 246.14 -205.19 102.288 461.61 GPRESSURE: 259400 239.758 119.043 -384.975 433.094 -187.478 361.065 -168.737 3.88233 498.646 PRESSAVG: 259400 -96.6493 21.5886 -201.81 229.05 -44.8481 268.571 -127.209 -59.4625 -39.2459 GPRESSAVG: 259400 -100.858 15.2921 -204.299 232.669 -39.6867 273.234 -134.084 -64.8035 -42.0402 ENERGY: 259400 2763.3921 11928.4606 6397.3943 264.1417 -121427.8013 2263.2892 738.9118 0.0000 30956.0974 -66116.1141 301.4458 -65899.4004 -65904.1871 300.6755 172.1692 183.6423 480395.8909 -60.2478 -60.8616 PRESSURE: 259450 514.699 121.422 -70.3144 263.56 -281.159 -229.898 77.0973 173.97 -542.101 GPRESSURE: 259450 466.528 121.637 -2.78974 421.814 -239.038 -138.014 217.691 250.339 -440.455 PRESSAVG: 259450 14.2778 -23.2368 -285.131 130.223 117.932 -87.756 -102.838 51.1409 -5.60881 GPRESSAVG: 259450 14.9523 -18.071 -291.342 125.364 117.791 -94.2215 -98.6116 53.3513 -4.29996 ENERGY: 259450 2810.9800 12121.4340 6349.8779 257.9788 -121466.4604 2193.8401 750.9972 0.0000 31045.9646 -65935.3877 302.3210 -65721.8103 -65714.7212 302.0167 -102.8538 -70.9881 480194.8251 42.2003 42.8143 TCL: membrane dimensions at step 8500: {16.5128638811 -16.8438594803} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4498 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4843 4846 4900 4915 5083 5173 5233 5284 5407 5410 5449 5485 5491 5533 5539 5626 5836 9849 9852 9858 9882 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10245 10293 10326 10347 10416 10527 10662 10671 10737 10740 11196 14871 14874 14880 14889 14904 14910 14925 14958 14979 14982 15024 15030 15042 15060 15165 15252 15291 15330 15345 15372 15393 15408 15414 15492 15555 15633 15693 15804 16200 18949 18952 18979 19015 19018 19051 19114 19117 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19486 19510 19525 19540 19606 21124 30867 30894 30921 32708 32792 32819 34633 36558 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4471 4552 4585 4651 4654 4702 4717 4738 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5194 5197 5200 5224 5239 5254 5299 5317 5356 5395 5434 5548 5632 5686 5809 9855 9864 9876 9891 9894 9903 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10287 10308 10317 10335 10341 10350 10443 10455 10482 10518 10530 10563 10587 10617 10722 10917 14886 14916 14919 14931 14949 14994 14997 15003 15063 15066 15078 15180 15249 15282 15306 15420 15513 15522 15549 15552 15618 15711 15825 15867 15984 18958 18964 18982 19048 19060 19078 19090 19141 19177 19234 19240 19276 19288 19291 19357 19411 19477 19519 19546 19744 19759 19786 19807 19900 23281 24109 24979 26722 27484 27598 27850 30792 30813 30840 30876 30882 30891 32717 32738 32801 32807 32816 32837 34663 34726 34732 34762 34780 34819 36567 36588 36657 36666 36744 39802 TCL: Reassign waters to push at step: 8500 PRESSURE: 259500 -66.2995 -272.191 -105.375 -167.964 23.2648 132.274 -139.041 606.45 -142.789 GPRESSURE: 259500 -29.651 -301.094 -64.4808 -199.265 30.6616 94.0348 -242.576 574.326 -142.618 PRESSAVG: 259500 2.96224 -155.144 -220.038 -16.219 -80.1019 -438.274 -202.615 91.1189 -87.0787 GPRESSAVG: 259500 5.77178 -144.963 -215.57 -10.0739 -82.0241 -445.447 -194.939 100.874 -87.3221 TIMING: 259500 CPU: 262.702, 0.0279729/step Wall: 262.702, 0.0279729/step, 1.88429 hours remaining, 87577 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 259500 2755.4179 12087.4932 6379.6348 240.6580 -121423.2615 2146.8277 739.3571 0.0000 31112.8457 -65961.0270 302.9722 -65747.2971 -65739.7038 302.5028 -61.9412 -47.2025 480004.8673 -54.7395 -54.5248 PRESSURE: 259550 94.8901 -198.588 165.285 -232.334 -94.8779 59.9388 -30.815 96.7751 367.695 GPRESSURE: 259550 71.3942 -324.427 192.689 -252.122 -106.196 56.0753 113.818 69.6512 509.4 PRESSAVG: 259550 38.2892 -203.47 120.319 -165.864 56.6505 -300.571 -47.2961 36.4004 120.931 GPRESSAVG: 259550 45.8517 -210.856 123.792 -179.909 58.3298 -294.141 -46.0194 34.7996 121.394 ENERGY: 259550 2753.1021 12272.2712 6337.2082 260.7454 -121752.6278 2338.5903 745.6494 0.0000 30870.3271 -66174.7339 300.6106 -65957.7695 -65958.9258 301.8182 122.5690 158.1992 479624.6214 71.9571 75.1918 TCL: membrane dimensions at step 8600: {16.5200762701 -16.8416984489} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4492 4498 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4843 4846 4900 4915 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5836 9852 9858 9882 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10242 10245 10293 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14958 14979 15027 15030 15042 15060 15165 15252 15291 15330 15345 15372 15393 15408 15414 15492 15555 15633 15693 15804 15951 18949 18952 18979 19015 19018 19051 19114 19117 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19486 19510 19525 19540 19606 21124 30894 30921 32708 32792 32819 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4924 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5317 5356 5395 5434 5548 5686 5809 9855 9861 9864 9876 9891 9894 9903 9906 9909 9912 9930 9936 10011 10026 10065 10098 10113 10119 10239 10248 10308 10317 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10551 10563 10587 10617 10722 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15063 15066 15078 15180 15249 15282 15306 15327 15396 15420 15513 15522 15549 15552 15618 15642 15711 15825 15867 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19276 19288 19291 19357 19411 19519 19534 19546 19705 19759 19786 19807 19900 23281 24109 24979 26722 27598 27850 30792 30813 30876 30882 30891 30897 32717 32738 32801 32807 32816 34663 34690 34726 34732 34762 34780 34819 36567 36588 36657 36666 36744 39802 TCL: Reassign waters to push at step: 8600 PRESSURE: 259600 -351.1 -332.863 415.84 -493.985 -96.6587 -17.2722 369.452 -503.709 -203.311 GPRESSURE: 259600 -338.975 -369.595 376.909 -430.374 -44.4442 -55.4183 228.647 -348.188 -228.017 PRESSAVG: 259600 -34.4386 -159.529 115.973 -269.516 102.072 63.6154 -44.4353 -205.466 18.0767 GPRESSAVG: 259600 -45.9498 -168.957 118.989 -260.75 101.09 64.3991 -48.2696 -206.028 24.5023 ENERGY: 259600 2813.0853 12154.6408 6354.7403 254.5556 -121586.9396 2278.5307 725.0322 0.0000 30881.1958 -66125.1589 300.7165 -65905.9820 -65917.8822 301.7516 -217.0235 -203.8122 480205.5304 28.5700 26.5475 PRESSURE: 259650 395.526 -61.5179 165.062 -74.5115 28.616 289.293 225.841 26.1886 512.215 GPRESSURE: 259650 399.735 -31.786 119.298 6.2829 111.895 242.714 244.676 -148.046 520.289 PRESSAVG: 259650 -15.7584 -83.1554 145.271 -183.144 7.40062 -11.0986 128.459 -409.952 -4.70021 GPRESSAVG: 259650 -5.62526 -75.4519 148.401 -181.491 7.81868 -8.80121 115.923 -418.722 -13.3361 ENERGY: 259650 2798.6212 12082.3360 6313.1327 251.6790 -121834.4786 2500.6035 725.0019 0.0000 31175.7277 -65987.3766 303.5846 -65774.4179 -65760.4373 302.0017 312.1190 343.9730 478833.1862 -4.3527 -3.7142 TCL: membrane dimensions at step 8700: {16.5336223499 -16.787504572} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4843 4846 4900 4915 4975 5083 5173 5233 5284 5407 5410 5449 5485 5491 5533 5539 5740 9849 9852 9858 9882 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14958 14979 14982 15024 15027 15030 15042 15060 15069 15138 15165 15252 15291 15330 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 15951 16200 18949 18952 18979 18991 19015 19018 19051 19114 19117 19120 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19948 21124 25207 30867 30894 30921 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4429 4432 4444 4459 4471 4528 4552 4582 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5395 5434 5548 5632 5686 5809 5875 9855 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10308 10317 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10563 10587 10722 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15180 15249 15282 15306 15327 15396 15420 15486 15513 15522 15549 15711 15825 15867 15984 18958 18982 19048 19060 19078 19090 19141 19177 19234 19240 19276 19291 19357 19411 19519 19531 19534 19546 19759 19786 19807 19900 23281 24109 24979 26722 27598 27850 30792 30813 30840 30876 30882 30885 30891 32717 32738 32801 32807 32816 32894 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36666 36744 39802 TCL: Reassign waters to push at step: 8700 PRESSURE: 259700 -369.87 104.414 39.9065 211.746 -341.159 -430.004 63.5913 -63.9604 -431.165 GPRESSURE: 259700 -344.152 -7.84828 118.393 134.385 -400.116 -415.312 113.981 -97.2424 -318.61 PRESSAVG: 259700 -39.8034 104.909 100.612 165.046 105.38 40.3784 146.215 20.8453 50.822 GPRESSAVG: 259700 -44.741 108.648 94.6612 160.281 103.011 31.2963 165.974 22.8698 56.9266 ENERGY: 259700 2821.4531 12086.5903 6294.7154 245.0557 -121140.9854 1974.1981 713.5145 0.0000 31020.1278 -65985.3306 302.0694 -65770.8507 -65762.1256 302.8357 -380.7313 -354.2928 480442.4750 38.7996 38.3988 PRESSURE: 259750 118.026 -59.6465 439.262 104.067 -396.174 -442.408 233.295 348.288 -691.33 GPRESSURE: 259750 187.455 -157.18 306.225 67.3606 -409.949 -693.286 71.4369 460.291 -706.285 PRESSAVG: 259750 -33.9421 -27.0152 225.35 156.651 -97.7044 -348.187 107.995 334.586 14.0067 GPRESSAVG: 259750 -35.3827 -32.0261 221.747 161.581 -101.127 -344.098 104.502 336.203 12.9317 ENERGY: 259750 2784.1106 12267.7613 6300.1915 253.9580 -121659.5594 2294.7475 714.6818 0.0000 31049.7436 -65994.3651 302.3578 -65776.9557 -65779.9833 301.7324 -323.1592 -309.5929 480810.3583 -39.2133 -41.1928 TCL: membrane dimensions at step 8800: {16.5120111992 -16.7741347574} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4498 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4843 4846 4975 5083 5173 5233 5284 5329 5407 5410 5449 5485 5491 5533 5740 9852 9858 9882 9888 9918 10035 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14910 14925 14958 14979 14982 15024 15030 15042 15060 15069 15138 15165 15252 15291 15300 15330 15333 15345 15372 15393 15408 15414 15492 15555 15633 15693 15804 15951 16200 18949 18952 18979 19015 19018 19051 19117 19120 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19540 21124 25207 30894 30921 32708 32792 32819 34633 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4528 4552 4585 4591 4651 4654 4681 4702 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5395 5434 5548 5686 5809 5875 9855 9876 9891 9894 9903 9906 9909 9912 9930 9936 10011 10026 10065 10098 10113 10119 10128 10239 10248 10308 10317 10323 10335 10341 10350 10443 10455 10482 10518 10530 10563 10722 10917 14886 14913 14916 14919 14931 14949 14994 15003 15039 15063 15066 15078 15180 15249 15282 15306 15327 15396 15513 15522 15549 15711 15867 15984 18958 18982 19048 19060 19078 19090 19141 19177 19234 19240 19276 19291 19357 19411 19519 19531 19546 19744 19759 19786 19807 19900 23281 24109 24979 26722 27598 27850 30792 30813 30876 30882 30891 32738 32765 32801 32807 32816 32894 34663 34690 34726 34732 34762 34780 34819 36567 36588 36657 36666 39802 TCL: Reassign waters to push at step: 8800 PRESSURE: 259800 194.027 -194.887 64.8337 -294.925 -252.695 -36.7687 -10.3238 152.257 0.765956 GPRESSURE: 259800 165.207 -84.5409 1.64696 -198.64 -127.136 -86.3856 10.5058 232.67 -46.9885 PRESSAVG: 259800 60.7823 -137.577 183.546 -97.0899 -58.5795 -326.977 28.8671 169.354 -79.3539 GPRESSAVG: 259800 52.1419 -141.979 192.889 -93.1401 -43.6395 -331.352 19.2803 180.973 -88.0493 ENERGY: 259800 2780.6262 12163.4527 6328.6776 285.6908 -121343.4269 2129.1235 723.8689 0.0000 30885.3280 -66046.6592 300.7567 -65825.5170 -65842.4031 301.8141 -19.3010 -2.9725 480933.6625 -25.7171 -26.5156 PRESSURE: 259850 281.019 148.826 -187.827 -93.3564 8.82377 108.065 -230.816 -254.838 226.644 GPRESSURE: 259850 300.426 70.9378 -132.337 -161.22 20.5791 76.5171 -300.534 -271.873 239.78 PRESSAVG: 259850 22.7294 -4.81466 -95.2583 -174.502 -21.0648 119.904 -105.016 -7.20797 7.95567 GPRESSAVG: 259850 18.8232 7.87027 -95.7097 -175.066 -28.0815 126.207 -89.584 -22.6413 12.003 ENERGY: 259850 2741.3288 12165.5370 6307.7634 253.6543 -121463.3842 2447.1100 722.7677 0.0000 30871.5672 -65953.6558 300.6227 -65738.1949 -65735.9940 301.6687 172.1623 186.9282 481313.9940 3.2068 0.9149 TCL: membrane dimensions at step 8900: {16.4970493261 -16.7186769785} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4840 4843 4846 4900 4915 4975 5083 5173 5233 5284 5329 5407 5449 5491 5533 5740 9849 9852 9858 9882 9888 9918 9942 10035 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14958 14979 14982 15030 15042 15060 15138 15165 15291 15330 15333 15345 15372 15393 15408 15414 15492 15555 15633 15693 15804 15951 16200 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19540 21124 27940 30894 30921 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4426 4429 4432 4444 4459 4471 4528 4552 4582 4585 4591 4603 4651 4654 4702 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5311 5356 5395 5434 5548 5632 5686 5809 5875 9855 9861 9876 9891 9894 9903 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10287 10308 10317 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10563 10587 10722 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15180 15249 15282 15306 15396 15486 15513 15522 15549 15711 15867 15984 18958 18982 19048 19060 19090 19141 19177 19234 19240 19276 19291 19357 19411 19519 19531 19534 19546 19744 19759 19786 19807 19900 23281 24109 24979 26722 27598 27850 30792 30813 30876 30882 30891 30897 32717 32738 32801 32807 32894 34663 34690 34726 34732 34741 34762 34780 34819 36567 36588 36615 36657 36666 39802 TCL: Reassign waters to push at step: 8900 PRESSURE: 259900 34.0252 -51.0776 -84.9751 -263.396 -224.521 -388.3 -108.29 -756.281 331.189 GPRESSURE: 259900 19.9524 -33.4983 -85.4623 -384.94 -110.25 -246.95 -210.334 -794.288 314.766 PRESSAVG: 259900 -19.6898 -9.21311 -1.3449 -258.399 64.9573 8.62336 -68.9295 -453.681 94.3666 GPRESSAVG: 259900 -17.866 -14.8883 -1.77978 -270.37 67.9358 0.348332 -80.6525 -447.36 97.2465 ENERGY: 259900 2802.1170 12086.7197 6300.8751 246.4192 -121737.6579 2415.8100 719.0364 0.0000 31239.6046 -65927.0759 304.2066 -65710.1228 -65710.3553 302.3839 46.8976 74.8226 481007.3498 46.5447 49.1054 PRESSURE: 259950 -153.989 -238.558 386.093 -395.224 205.854 345.093 61.848 271.753 129.366 GPRESSURE: 259950 -112.532 -311.215 397.995 -419.685 213.413 418.184 240.081 135.448 126.728 PRESSAVG: 259950 41.9612 -91.89 210.429 -274.12 13.3134 55.6268 37.8462 -163.758 -107.354 GPRESSAVG: 259950 47.2408 -89.6982 203.329 -267.858 11.5073 61.4878 39.1295 -167.299 -109.519 ENERGY: 259950 2763.4806 12246.7081 6296.4792 243.3715 -121504.9653 2185.6940 738.7453 0.0000 30959.7818 -66070.7047 301.4817 -65854.1291 -65848.1678 303.0624 60.4103 75.8698 480733.7061 -17.3600 -16.9235 TCL: membrane dimensions at step 9000: {16.4707573154 -16.6730919564} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4726 4747 4768 4828 4840 4843 4846 4915 5083 5173 5233 5284 5329 5407 5449 5491 5533 5539 5740 9849 9852 9858 9882 9888 9918 10035 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10431 10527 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14976 14979 14982 15027 15030 15042 15060 15138 15165 15252 15291 15330 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 25207 27940 30867 30894 30921 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4528 4552 4582 4585 4651 4654 4684 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5239 5254 5311 5344 5356 5395 5434 5530 5548 5632 5686 5809 5875 9855 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10308 10317 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10563 10587 10722 10917 14886 14916 14919 14931 14949 14994 15063 15066 15078 15102 15180 15249 15282 15306 15327 15396 15513 15522 15549 15642 15711 15867 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19276 19291 19357 19411 19519 19531 19534 19546 19624 19744 19759 19786 19807 19900 23281 24109 24979 25330 26722 27484 27598 27850 30792 30813 30876 30882 30897 32738 32801 32807 32894 34663 34726 34732 34762 34780 34819 36567 36588 36657 36666 39802 TCL: Reassign waters to push at step: 9000 WRITING COORDINATES TO DCD FILE AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 260000 262.014 -481.392 -79.4636 -445.062 -27.06 -31.8281 80.1274 97.7996 -107.902 GPRESSURE: 260000 143.846 -476.289 22.355 -274.811 102.825 -63.645 159.51 -13.696 -16.048 PRESSAVG: 260000 55.9945 -118.593 101.509 -173.78 -64.3819 -21.2282 1.55234 34.412 89.5179 GPRESSAVG: 260000 51.178 -120.824 102.373 -175.753 -59.0648 -27.3832 13.2765 31.5578 90.2778 TIMING: 260000 CPU: 276.349, 0.0272948/step Wall: 276.349, 0.0272947/step, 1.83481 hours remaining, 87859 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260000 2768.7941 12142.0012 6289.7169 252.2333 -121597.9891 2333.6786 738.3078 0.0000 30916.1118 -66157.1453 301.0565 -65940.5617 -65938.1001 301.8649 42.3506 76.8745 480248.7169 27.0435 27.4637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 PRESSURE: 260050 -507.978 -312.035 -228.425 -141.373 -55.3076 97.2704 56.8354 368.964 136.315 GPRESSURE: 260050 -350.527 -294.998 -219.516 -246.303 -122.585 100.321 85.0723 395.078 194.279 PRESSAVG: 260050 50.9439 -259.601 -98.8142 -156.369 69.9048 -31.2501 164.733 156.653 -35.7784 GPRESSAVG: 260050 46.7154 -260.462 -100.267 -156.105 73.6924 -35.1032 161.667 160.209 -36.3792 ENERGY: 260050 2704.6487 12036.1418 6305.6605 266.8369 -121472.5818 2175.3876 725.6051 0.0000 30960.2992 -66298.0020 301.4868 -66081.6436 -66080.0906 301.1504 -142.3234 -92.9441 480074.4048 28.3568 28.0096 TCL: membrane dimensions at step 9100: {16.4056216815 -16.6487994423} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4747 4768 4828 4843 4846 4915 5083 5173 5233 5284 5329 5407 5449 5491 5533 5740 5836 9849 9852 9858 9882 9888 9918 10035 10056 10062 10074 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10527 10662 10671 10737 10740 10779 14871 14874 14880 14889 14904 14910 14925 14928 14958 14979 14982 15027 15030 15042 15060 15138 15165 15252 15291 15330 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19540 21124 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4429 4432 4444 4459 4471 4552 4585 4651 4654 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5344 5356 5395 5434 5548 5632 5686 5809 5875 9855 9876 9891 9894 9903 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10308 10317 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10563 10587 10722 10917 14886 14913 14916 14919 14931 14949 14994 15039 15063 15066 15078 15180 15249 15282 15306 15396 15486 15513 15522 15525 15549 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19276 19291 19357 19411 19519 19531 19534 19546 19624 19744 19759 19786 19807 19900 23281 24979 25330 26722 27598 27850 30792 30813 30876 30882 30891 32738 32765 32801 32807 32894 34663 34690 34726 34732 34741 34762 34780 34819 36567 36588 36657 36666 39802 TCL: Reassign waters to push at step: 9100 PRESSURE: 260100 95.0208 209.781 -79.7512 269.591 639.704 -64.0038 -131.738 -25.567 764.695 GPRESSURE: 260100 134.558 229.547 -140.074 234.161 626.199 -75.6588 -144.665 -159.94 811.727 PRESSAVG: 260100 -0.546733 -94.8419 -71.7193 39.9581 -26.6117 -31.6501 81.1803 119.82 30.9626 GPRESSAVG: 260100 10.3914 -93.1326 -65.796 28.5218 -27.6044 -29.2049 78.2981 115.736 22.0354 ENERGY: 260100 2727.5753 12128.8652 6309.9467 254.3904 -121892.9121 2377.2533 758.3215 0.0000 31060.9768 -66275.5829 302.4671 -66060.8153 -66060.3098 301.4363 499.8067 524.1612 479453.5115 1.2681 1.6075 PRESSURE: 260150 -393.516 176.618 383.424 165.585 -238.396 76.936 156.874 181.89 -874.246 GPRESSURE: 260150 -378.708 164.905 325.178 284.03 -290.445 -16.8353 109.651 171.272 -741.653 PRESSAVG: 260150 -26.5604 121.135 83.7904 146.432 25.6384 -22.7123 -69.8224 60.4435 25.0449 GPRESSAVG: 260150 -34.5901 122.825 85.6514 162.275 24.5077 -22.9552 -60.4004 61.2503 33.6389 ENERGY: 260150 2741.0171 12144.5650 6293.0018 262.3851 -121652.7056 2171.1294 764.1910 0.0000 30994.3887 -66282.0277 301.8187 -66066.3648 -66067.4153 301.7106 -502.0526 -470.2686 479776.7839 8.0410 7.8521 TCL: membrane dimensions at step 9200: {16.3621291137 -16.7018337746} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4726 4747 4768 4828 4843 4846 4900 4915 4975 5083 5173 5233 5284 5329 5407 5449 5491 5533 5740 5836 9852 9882 9888 9918 9942 10035 10056 10062 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10431 10662 10671 10740 14871 14874 14880 14889 14904 14910 14925 14958 14979 14982 15024 15027 15030 15042 15060 15138 15165 15291 15330 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 16200 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 25207 30894 30921 32708 32792 32819 34633 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4552 4585 4651 4654 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5251 5254 5344 5356 5434 5530 5548 5686 5809 5875 9855 9876 9891 9894 9903 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10308 10317 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10551 10563 10587 10617 10722 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15180 15249 15282 15306 15396 15420 15513 15522 15525 15549 15615 15618 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19177 19234 19240 19276 19291 19357 19399 19411 19519 19531 19534 19546 19744 19759 19786 19807 19900 23281 24109 24979 25330 26722 27598 27850 30792 30813 30876 30882 30891 32738 32801 32807 32894 34663 34726 34732 34735 34741 34762 34780 34819 36567 36588 36657 36666 39802 TCL: Reassign waters to push at step: 9200 PRESSURE: 260200 208.325 22.8332 6.76095 11.5225 -122.028 -270.385 -266.988 -24.5722 -64.2392 GPRESSURE: 260200 372.102 16.5733 84.9567 -45.5771 -196.674 -229.96 -193.907 -72.6528 -67.8362 PRESSAVG: 260200 -5.13194 154.359 253.08 152.679 3.50002 -143.891 -11.8816 16.8125 22.2126 GPRESSAVG: 260200 0.2678 163.417 248.89 142.947 -3.5667 -150.02 -20.651 12.7777 21.0305 ENERGY: 260200 2738.2411 12115.3737 6331.6025 242.6691 -121436.4342 2116.6156 769.6295 0.0000 30677.8461 -66444.4566 298.7363 -66228.9849 -66230.6725 300.2693 7.3525 35.8639 479867.9339 6.8602 5.9105 PRESSURE: 260250 131.911 -390.509 -71.6248 -347.786 221.346 -679.063 -450.504 -410.019 -403.692 GPRESSURE: 260250 159.041 -442.043 -83.7842 -241.033 282.446 -424.583 -526.37 -383.08 -377.257 PRESSAVG: 260250 -79.0174 -172.831 -61.8851 -178.839 13.169 -351.66 -386.505 -103.134 46.9633 GPRESSAVG: 260250 -81.2493 -186.445 -57.386 -172.274 18.5755 -330.782 -386.86 -98.6709 49.8809 ENERGY: 260250 2697.0104 11979.5864 6311.4876 246.1427 -121763.1363 2358.0595 744.4433 0.0000 31000.8412 -66425.5652 301.8816 -66211.3718 -66212.2421 300.1647 -16.8115 21.4100 479444.0196 -6.2950 -4.2643 TCL: membrane dimensions at step 9300: {16.265861865 -16.6925367652} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4840 4843 4846 4915 5083 5173 5233 5284 5329 5407 5449 5491 5533 5539 5626 9849 9852 9858 9882 9888 9918 10014 10035 10056 10062 10161 10200 10236 10245 10275 10293 10326 10347 10416 10662 10671 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14979 14982 15024 15027 15030 15042 15060 15138 15165 15291 15330 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 16200 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19360 19375 19390 19396 19486 19510 19525 19540 19948 21124 25066 25207 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4552 4585 4591 4651 4654 4717 4738 4744 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5251 5254 5344 5356 5395 5434 5548 5686 5809 5875 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10308 10317 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10551 10563 10587 10722 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15180 15249 15282 15306 15513 15522 15525 15549 15615 15618 15642 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19177 19234 19276 19288 19291 19357 19399 19411 19519 19531 19546 19744 19759 19771 19786 19807 19900 23281 24109 24979 25330 27070 27598 27850 30792 30813 30876 30882 32738 32801 32807 32894 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36666 39802 TCL: Reassign waters to push at step: 9300 PRESSURE: 260300 -611.804 -190.102 -59.5817 -159.293 148.704 18.1592 -219.325 147.008 -468.239 GPRESSURE: 260300 -545.984 23.6979 -72.294 -262.997 70.4706 29.6413 -215.606 152.639 -412.582 PRESSAVG: 260300 31.4577 -240.781 -43.2154 -190.002 -7.22614 -258.747 -329.725 -87.3624 19.2636 GPRESSAVG: 260300 32.5454 -238.498 -46.8746 -198.197 -10.8139 -263.697 -333.063 -81.8725 18.7603 ENERGY: 260300 2737.9567 12016.3384 6334.9592 251.9040 -121613.5844 2142.9826 739.6274 0.0000 30882.9925 -66506.8238 300.7340 -66292.5639 -66292.6205 300.4585 -310.4462 -296.0319 479300.8154 14.4984 13.4973 PRESSURE: 260350 -300.978 10.7011 -328.266 -5.05203 150.582 451.418 -86.7365 413.348 309.919 GPRESSURE: 260350 -285.318 28.715 -407.505 -176.599 201.509 397.985 -158.95 350.669 309.333 PRESSAVG: 260350 -2.23902 -59.3998 -34.2357 -8.08106 -15.0702 114.582 -35.2994 218.55 -35.5266 GPRESSAVG: 260350 -4.47107 -59.3219 -38.9893 -1.92405 -12.4321 110.577 -37.1012 213.273 -38.7837 ENERGY: 260350 2753.6613 12025.8683 6298.4556 252.4874 -121601.9617 2197.0197 756.4217 0.0000 30953.6990 -66364.3487 301.4225 -66150.8471 -66145.1919 300.9646 53.1743 75.1747 479091.1404 -17.6119 -18.5623 TCL: membrane dimensions at step 9400: {16.2176346683 -16.6792797861} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4747 4768 4828 4843 4846 4915 5083 5173 5233 5284 5329 5407 5449 5491 5533 5539 5626 9849 9852 9858 9882 9888 9918 10014 10035 10056 10062 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10431 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14979 14982 15024 15027 15030 15042 15060 15138 15165 15291 15330 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 16200 18949 18952 18979 18991 19015 19018 19051 19114 19117 19120 19126 19132 19315 19318 19360 19375 19390 19396 19486 19510 19525 19540 21124 25207 30867 30894 30921 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4429 4432 4444 4459 4471 4552 4585 4627 4651 4654 4717 4738 4777 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5251 5254 5344 5356 5434 5548 5686 5809 5875 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10308 10317 10323 10341 10350 10371 10443 10455 10482 10518 10530 10551 10563 10587 10722 10842 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15249 15282 15306 15396 15486 15513 15522 15525 15549 15618 15711 15867 15984 18958 18982 18997 19048 19060 19090 19141 19177 19234 19288 19291 19357 19399 19411 19516 19519 19531 19546 19744 19759 19771 19786 19798 19807 19900 23281 24109 24979 25330 27598 27850 30792 30813 30840 30876 30882 30891 32717 32738 32801 32807 32894 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 39802 TCL: Reassign waters to push at step: 9400 PRESSURE: 260400 4.44004 36.5274 24.5236 11.0666 -425.821 438.655 139.923 236.324 405.558 GPRESSURE: 260400 -92.7938 177.282 -23.0717 19.86 -302.225 411.69 79.3131 190.457 470.323 PRESSAVG: 260400 -3.18205 13.8557 -91.7962 -58.9411 37.438 190.789 82.4812 97.8099 -4.74761 GPRESSAVG: 260400 -1.38772 5.02633 -97.5517 -63.7359 35.0504 194.761 99.8025 103.416 -4.34453 ENERGY: 260400 2747.0382 11896.0470 6296.6560 255.1783 -121395.6975 2119.8978 731.6819 0.0000 30955.7504 -66393.4480 301.4425 -66182.1207 -66168.4453 300.9213 -5.2744 25.1015 479264.5641 9.8361 9.7727 PRESSURE: 260450 -114.324 -2.0128 266.29 93.6894 -694.131 -121.063 196.512 -196.942 -28.5996 GPRESSURE: 260450 -68.1488 103.129 232.035 47.4923 -657.357 -279.629 106.297 -206.751 -34.5964 PRESSAVG: 260450 40.7841 106.92 96.5979 145.254 -73.1097 214.152 100.561 65.3147 78.5771 GPRESSAVG: 260450 43.6331 110.035 95.1481 150.708 -69.0073 219.182 97.772 64.2718 79.2982 ENERGY: 260450 2737.9256 11975.8227 6253.0018 239.2892 -121479.0830 2140.3170 747.8679 0.0000 30788.5132 -66596.3457 299.8139 -66380.1973 -66384.8505 300.3341 -279.0180 -253.3675 479860.6927 15.4172 17.9747 TCL: membrane dimensions at step 9500: {16.2086068521 -16.698415952} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4843 4846 4915 4975 5083 5173 5233 5284 5329 5407 5449 5491 5533 5539 5626 9849 9852 9882 9888 9918 10014 10035 10056 10062 10077 10161 10200 10236 10245 10293 10326 10347 10416 10431 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14979 14982 15024 15027 15030 15042 15060 15138 15165 15291 15330 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19315 19318 19360 19375 19390 19396 19486 19510 19525 19540 19681 21124 25207 30867 30894 30921 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4471 4552 4585 4651 4654 4717 4738 4777 4819 4855 4912 4921 4957 4966 5062 5068 5092 5194 5197 5224 5239 5251 5254 5317 5344 5356 5395 5434 5548 5686 5809 5875 9855 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10308 10317 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10560 10563 10587 10722 10770 10842 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15249 15282 15306 15396 15486 15513 15522 15525 15549 15618 15711 15867 18958 18982 19048 19060 19090 19141 19177 19234 19276 19291 19333 19357 19399 19411 19519 19531 19546 19744 19759 19786 19807 19900 23281 24109 24979 25330 27070 27598 27850 30792 30813 30876 30882 30891 32717 32738 32801 32807 32816 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 39802 TCL: Reassign waters to push at step: 9500 PRESSURE: 260500 407.436 -94.9818 164.034 -149.843 -487.25 -1.3237 44.83 -34.0414 -290.64 GPRESSURE: 260500 427.135 -195.64 195.696 -124.843 -375.194 -72.2206 59.8179 -31.716 -297.159 PRESSAVG: 260500 -63.7935 -48.8825 237.862 -9.22244 -65.3923 -90.5723 96.8129 -150.064 -92.7319 GPRESSAVG: 260500 -62.5191 -36.9044 240.496 -14.6143 -63.0438 -95.1823 95.1792 -155.296 -94.7307 TIMING: 260500 CPU: 290.033, 0.0273679/step Wall: 290.033, 0.0273679/step, 1.83593 hours remaining, 87632 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260500 2737.0732 11937.9361 6261.5978 273.5062 -121936.3909 2417.9534 745.9855 0.0000 31009.4188 -66552.9199 301.9651 -66338.7024 -66337.2860 299.8023 -123.4848 -81.7391 479430.7218 -73.9726 -73.4312 PRESSURE: 260550 -302.306 159.153 146.923 -38.4295 163.501 -256.527 86.7732 -239.907 -486.721 GPRESSURE: 260550 -217.533 195.498 176.524 -151.468 135.522 -264.827 97.6424 -229.122 -509.023 PRESSAVG: 260550 -23.6602 60.8517 -0.101466 -57.4071 5.48558 -22.9834 -43.9466 -30.8802 73.3359 GPRESSAVG: 260550 -29.0662 51.3192 7.29367 -57.108 10.2856 -28.0584 -50.6656 -30.5351 70.041 ENERGY: 260550 2808.4871 11919.4545 6248.1567 262.9035 -121520.2285 2171.3675 721.7268 0.0000 30812.0489 -66576.0836 300.0431 -66362.4720 -66358.3348 300.4263 -208.5085 -197.0111 479280.1321 18.3871 17.0868 TCL: membrane dimensions at step 9600: {16.1656495162 -16.7068411787} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4747 4768 4828 4846 4915 4975 5083 5173 5233 5284 5329 5407 5449 5491 5533 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10236 10245 10293 10326 10347 10416 10662 10671 10737 10740 10779 14871 14874 14880 14889 14910 14925 14958 14979 14982 15024 15027 15030 15042 15060 15069 15138 15165 15291 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19948 21124 25207 30867 30894 30921 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4471 4552 4585 4627 4651 4654 4717 4738 4744 4777 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5317 5344 5356 5395 5434 5548 5686 5809 5875 9855 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10086 10098 10113 10119 10239 10248 10308 10317 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10560 10587 10722 10770 10842 10917 14886 14913 14916 14919 14931 14994 15039 15063 15066 15078 15180 15249 15282 15306 15396 15513 15522 15525 15549 15618 15711 15867 15876 15984 18958 18982 19048 19060 19090 19141 19150 19177 19234 19240 19276 19291 19333 19357 19399 19411 19519 19531 19546 19744 19759 19786 19798 19807 19900 23281 24109 24979 25330 26722 27070 27598 27850 30792 30813 30876 30882 30891 32738 32801 32807 32816 32894 34603 34663 34690 34726 34732 34741 34762 34780 34819 36567 36588 36615 36657 36666 39802 TCL: Reassign waters to push at step: 9600 PRESSURE: 260600 -213.697 -169.227 344.077 -426.761 201.749 -343.605 -18.7918 -3.72695 -249.073 GPRESSURE: 260600 -144.416 -5.00554 427.911 -440.375 248.069 -343.383 52.3648 66.0053 -273.061 PRESSAVG: 260600 -79.1306 114.12 226.572 -135.806 21.6187 -225.5 20.7665 -48.9966 64.0229 GPRESSAVG: 260600 -71.8251 104.489 223.611 -131.493 10.33 -214.222 35.6932 -41.0009 76.8342 ENERGY: 260600 2826.1820 11960.4972 6275.4884 243.2082 -121526.9444 2243.4919 735.3867 0.0000 30698.1592 -66544.5308 298.9341 -66335.3041 -66317.2509 299.7841 -87.0067 -56.4694 478949.1767 2.1703 5.1130 PRESSURE: 260650 -59.5539 -148.133 538.868 -159.24 -157.426 89.1869 98.0401 435.444 -480.399 GPRESSURE: 260650 -110.166 -189.5 483.06 -235.754 5.15457 50.3562 73.2431 485.06 -491.025 PRESSAVG: 260650 59.2638 -114.409 450.197 -271.087 -59.1276 -307.988 7.02293 61.1029 -11.8131 GPRESSAVG: 260650 52.5087 -104.276 448.023 -267.21 -48.2995 -316.813 6.10769 53.4623 -20.5621 ENERGY: 260650 2778.9423 12072.1202 6282.7526 259.8317 -121904.0849 2415.4581 744.0442 0.0000 30955.6517 -66395.2841 301.4415 -66183.2123 -66175.3086 300.8683 -232.4596 -198.6788 478882.0892 -3.8923 -5.4510 TCL: membrane dimensions at step 9700: {16.1719649636 -16.7070069618} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4747 4768 4828 4846 4900 4915 4975 5083 5173 5233 5284 5329 5407 5449 5491 5533 5626 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10236 10245 10293 10326 10347 10416 10662 10671 10737 10740 10779 14871 14874 14880 14889 14904 14910 14925 14928 14958 14979 14982 15024 15027 15030 15042 15060 15069 15138 15165 15291 15300 15333 15345 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19948 21124 25207 30867 30894 30921 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4444 4459 4471 4552 4585 4627 4651 4654 4717 4738 4744 4771 4777 4786 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5317 5344 5356 5395 5434 5548 5686 5809 5875 9855 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10086 10098 10113 10119 10239 10248 10308 10317 10323 10335 10350 10371 10443 10455 10482 10518 10530 10560 10563 10722 10770 10842 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15249 15282 15306 15486 15513 15522 15525 15549 15618 15642 15711 15867 18958 18964 18982 19060 19090 19150 19177 19234 19240 19276 19291 19333 19357 19411 19519 19531 19546 19744 19759 19786 19798 19807 19900 23281 24109 24979 25330 26722 27070 27598 27850 30792 30813 30876 30882 30891 32738 32801 32807 32816 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36615 36657 39802 TCL: Reassign waters to push at step: 9700 PRESSURE: 260700 -129.005 -10.2172 200.325 84.6058 451.488 -253.113 217.749 122.374 -63.0147 GPRESSURE: 260700 -93.1428 -56.3016 212.053 -9.15566 377.834 -354.057 153.227 198.71 27.2216 PRESSAVG: 260700 -3.42401 -75.122 260.798 -55.6277 125.304 -291.803 90.8289 111.053 -6.4054 GPRESSAVG: 260700 5.10516 -82.7347 262.069 -58.8867 109.483 -294.701 90.6458 112.275 -4.42688 ENERGY: 260700 2779.4665 12090.3112 6282.8375 249.7506 -121860.1111 2267.0375 722.4604 0.0000 31118.0269 -66350.2206 303.0227 -66135.9931 -66129.3913 301.9544 86.4897 103.9711 478792.6933 38.4915 36.7204 PRESSURE: 260750 -155.561 -181.071 -322.87 4.37231 -208.125 -34.6514 -50.3511 -182.158 -258.051 GPRESSURE: 260750 -88.8997 -143.273 -271.984 -9.05263 -142.786 41.7582 -71.9678 -270.639 -323.272 PRESSAVG: 260750 -21.8111 -111.886 -89.206 34.7978 -41.04 -157.047 58.2303 -9.38468 8.49827 GPRESSAVG: 260750 -25.8223 -99.5608 -86.4467 26.861 -37.3772 -152.134 52.8765 -8.88589 9.19705 ENERGY: 260750 2829.1248 11996.4557 6278.6576 246.5301 -121450.0938 2015.1959 748.9347 0.0000 31066.6522 -66268.5429 302.5224 -66053.7589 -66049.6217 301.8521 -207.2456 -184.9858 479166.0452 -18.1176 -18.0008 TCL: membrane dimensions at step 9800: {16.190877073 -16.7658916087} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4498 4525 4534 4549 4573 4633 4636 4660 4669 4690 4747 4768 4828 4846 4915 4975 5083 5233 5284 5329 5407 5449 5491 5533 5539 5626 5836 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10236 10245 10293 10326 10347 10416 10431 10662 10671 10737 10740 10779 11196 14871 14874 14880 14889 14904 14910 14925 14958 14979 14982 15024 15030 15042 15060 15138 15165 15291 15333 15345 15408 15414 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19051 19117 19120 19126 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 25207 30867 30894 30921 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4444 4459 4471 4552 4585 4627 4651 4654 4717 4738 4744 4771 4777 4786 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5395 5434 5548 5686 5809 5875 9855 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10287 10308 10323 10335 10341 10350 10371 10443 10455 10482 10530 10551 10563 10722 10770 10842 10917 14886 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15249 15282 15306 15327 15396 15486 15513 15522 15525 15549 15618 15642 15711 15825 15867 15876 18958 18964 18982 19060 19090 19150 19168 19177 19234 19240 19276 19291 19333 19411 19519 19531 19546 19759 19786 19798 19807 19900 23281 24109 24979 26653 26722 27070 27598 27850 30792 30813 30840 30876 30882 32717 32738 32801 32807 32816 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 39802 TCL: Reassign waters to push at step: 9800 PRESSURE: 260800 -5.95437 -123.174 -109.884 143.582 4.37379 522.749 36.7154 118.909 481.91 GPRESSURE: 260800 74.7778 -134.578 -24.5085 196.956 24.0534 465.88 -3.30954 24.9057 453.527 PRESSAVG: 260800 -11.8317 -77.4617 -96.3295 128.504 -18.7275 43.0504 107.141 -288.659 -74.7958 GPRESSAVG: 260800 -5.92083 -81.6979 -93.8838 138.742 -21.006 41.6431 111.766 -289.86 -75.4963 ENERGY: 260800 2841.3737 12013.5784 6315.7272 259.8190 -121812.0969 2376.7652 744.0682 0.0000 30933.0209 -66327.7442 301.2211 -66113.1425 -66105.6569 301.4512 160.1099 184.1194 478635.8931 -35.1183 -34.1411 PRESSURE: 260850 -359.311 -131.394 -96.7491 -279.031 124.228 29.4807 82.7279 -18.1196 -133.875 GPRESSURE: 260850 -241.948 -371.264 -44.4596 -150.462 8.66325 182.596 41.1142 -191.479 -83.1767 PRESSAVG: 260850 -7.8082 -239.769 -121.347 -126.814 -26.8102 211.474 37.9735 -33.7098 145.356 GPRESSAVG: 260850 -5.91003 -239.714 -132.3 -149.181 -21.8236 208.51 40.3508 -34.0131 141.156 ENERGY: 260850 2789.9795 12026.3423 6287.0194 263.8398 -121436.3448 2028.9238 735.1158 0.0000 31041.7350 -66263.3892 302.2798 -66049.3454 -66045.2845 301.5640 -122.9861 -105.4871 479182.9153 36.9126 37.8073 TCL: membrane dimensions at step 9900: {16.209932722 -16.7910817062} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4846 4900 4915 4975 5083 5173 5233 5284 5329 5407 5449 5485 5491 5533 5626 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10236 10245 10293 10326 10347 10416 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14958 14979 14982 15024 15030 15042 15060 15165 15291 15333 15345 15393 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19117 19120 19126 19132 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19948 21124 25207 30867 30894 30921 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4444 4459 4471 4552 4585 4627 4651 4654 4717 4738 4744 4771 4777 4786 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5356 5434 5548 5686 5809 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10215 10239 10248 10287 10308 10323 10341 10350 10371 10443 10455 10482 10530 10551 10563 10722 10770 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15180 15249 15282 15306 15327 15396 15486 15513 15522 15525 15549 15618 15642 15711 15867 15984 18958 18964 18982 19048 19060 19090 19150 19177 19234 19291 19333 19357 19411 19477 19519 19531 19546 19759 19786 19798 19807 19900 23281 24109 24979 27070 27598 27850 30792 30813 30876 30882 30891 32717 32738 32765 32801 32807 32810 32816 32894 34603 34726 34732 34741 34762 34780 34819 36567 36588 36657 36666 36744 39802 TCL: Reassign waters to push at step: 9900 PRESSURE: 260900 -170.02 37.595 -299.158 -436.778 106.572 391.621 -216.179 275.475 598.124 GPRESSURE: 260900 -185.294 -46.802 -414.382 -240.421 256.632 423.221 -204.867 214.844 522.916 PRESSAVG: 260900 21.414 76.4639 -86.6865 -270.019 126.074 151.052 60.7534 153.738 11.7748 GPRESSAVG: 260900 18.7546 70.1087 -96.4381 -244.303 125.033 148.494 65.4138 149.315 15.6506 ENERGY: 260900 2724.2527 11921.8467 6380.7750 254.9461 -121707.8062 2232.6909 722.4709 0.0000 31028.5083 -66442.3154 302.1510 -66229.2547 -66221.9830 300.8702 178.2254 198.0849 478502.5292 53.0875 53.1459 PRESSURE: 260950 318.411 -109.916 15.7894 -355.651 270.845 -160.858 -28.7435 -90.1133 3.13889 GPRESSURE: 260950 367.804 -50.0765 17.2131 -460.663 257.696 -131.317 59.664 -30.4814 44.7178 PRESSAVG: 260950 -26.069 9.05539 6.24244 -353.436 18.2578 240.024 39.304 160.323 -35.0957 GPRESSAVG: 260950 -22.9889 9.04171 16.5535 -357.586 20.0265 243.368 40.9597 166.747 -42.973 ENERGY: 260950 2783.5703 11898.5088 6327.6975 250.6951 -121813.0496 2320.5108 734.9104 0.0000 30908.8080 -66588.3487 300.9853 -66374.7818 -66369.3347 300.6858 197.4649 223.4059 478313.5924 -14.3023 -15.3118 TCL: membrane dimensions at step 10000: {16.2193517469 -16.7528934497} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4498 4525 4534 4549 4573 4633 4636 4660 4663 4669 4690 4747 4768 4828 4846 4900 4915 4975 5083 5173 5233 5284 5329 5407 5449 5491 5533 5539 5626 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10245 10293 10326 10347 10416 10662 10671 10737 10740 10779 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15027 15030 15042 15060 15069 15165 15267 15291 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19360 19375 19396 19486 19501 19510 19525 19540 21124 25207 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4471 4552 4585 4627 4651 4654 4717 4738 4744 4771 4777 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5356 5434 5548 5686 5809 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10128 10239 10248 10308 10323 10341 10350 10371 10443 10455 10482 10518 10530 10551 10563 10722 10770 10842 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15180 15249 15282 15306 15327 15396 15486 15513 15522 15525 15549 15618 15642 15702 15711 15867 15876 15984 18958 18964 18982 19048 19060 19090 19150 19177 19234 19240 19288 19291 19333 19357 19411 19477 19519 19531 19546 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 26653 27070 27598 27850 30792 30813 30876 30882 30891 30897 32717 32738 32765 32801 32807 32816 32894 34603 34663 34690 34726 34732 34741 34762 34780 34819 36567 36588 36657 36744 39802 TCL: Reassign waters to push at step: 10000 WRITING COORDINATES TO DCD FILE AT STEP 261000 WRITING COORDINATES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 261000 55.0796 125.145 388.706 27.9663 -565.683 -491.238 195.568 -213.773 303.093 GPRESSURE: 261000 135.708 28.5245 269.609 152.473 -527.761 -392.138 -28.4347 -51.1452 278.588 PRESSAVG: 261000 -148.548 89.7863 193.928 -99.4633 -81.7041 -189.05 77.6674 -49.7049 -5.3064 GPRESSAVG: 261000 -147.003 85.3688 191.453 -96.5577 -80.8208 -185.019 75.9742 -54.2576 -9.02682 TIMING: 261000 CPU: 303.928, 0.0277884/step Wall: 303.928, 0.0277884/step, 1.86028 hours remaining, 87871 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 261000 2735.3006 11997.0593 6327.7390 234.8195 -121693.6709 2181.5826 752.7444 0.0000 30939.1463 -66525.2793 301.2808 -66309.8472 -66309.5044 300.0626 -69.1700 -37.8217 478689.0720 -78.5194 -78.9501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 261000 PRESSURE: 261050 54.1435 -12.1755 -67.5319 74.4832 116.011 -498.898 -124.809 -156.091 379.414 GPRESSURE: 261050 17.4537 49.8129 23.963 97.2173 98.6122 -523.891 -11.378 -66.9093 477.662 PRESSAVG: 261050 22.5331 -19.3287 25.4029 11.3909 27.6727 -350.99 -163.863 -80.5546 -2.69966 GPRESSAVG: 261050 19.2213 -13.5877 20.6926 8.72134 24.1419 -361.829 -160.21 -69.4128 -2.51603 ENERGY: 261050 2757.3406 12121.5457 6281.5067 248.5689 -121897.1387 2209.9800 715.2223 0.0000 30969.0211 -66593.9535 301.5717 -66378.9342 -66379.5489 299.9276 183.1893 197.9094 477725.9972 15.8354 13.6157 TCL: membrane dimensions at step 10100: {16.255170728 -16.6762914954} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4747 4768 4828 4846 4900 4915 4975 5023 5083 5173 5233 5284 5329 5407 5449 5491 5533 5539 5626 5836 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10236 10245 10275 10293 10326 10347 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14979 14982 15027 15030 15042 15060 15165 15267 15291 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19300 19315 19318 19360 19375 19390 19396 19486 19510 19525 19540 19681 21124 25207 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4471 4552 4585 4627 4651 4654 4717 4738 4744 4771 4777 4786 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5356 5434 5548 5632 5686 5809 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10128 10239 10248 10287 10308 10323 10341 10350 10371 10443 10455 10482 10518 10530 10551 10563 10722 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15180 15231 15249 15282 15306 15327 15396 15486 15513 15522 15525 15549 15642 15711 15867 15984 18958 18964 18982 19048 19060 19090 19150 19177 19195 19234 19291 19333 19411 19519 19531 19546 19744 19759 19786 19798 19807 19900 23281 24109 24979 26653 27070 27598 27850 30792 30813 30876 30882 30891 32717 32738 32801 32807 32810 32816 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36666 39802 TCL: Reassign waters to push at step: 10100 PRESSURE: 261100 -187.401 13.6689 -44.5901 -129.275 -49.3387 -0.139545 221.102 376.816 23.5625 GPRESSURE: 261100 -181.253 19.9427 -227.422 -89.4844 -29.6339 -85.449 259.009 323.772 96.4639 PRESSAVG: 261100 -19.9607 146.89 -223.189 89.7039 -53.7533 -135.454 -124.128 216.099 2.90975 GPRESSAVG: 261100 -18.2808 150.249 -223.081 87.7927 -58.9188 -122.01 -124.867 204.54 6.89247 ENERGY: 261100 2804.9946 11915.3295 6347.3146 268.9075 -122078.9882 2305.6613 745.8178 0.0000 31078.4660 -66612.4970 302.6374 -66401.7888 -66385.2051 300.7384 -71.0591 -38.1410 478970.4483 -23.6014 -23.4357 PRESSURE: 261150 107.554 326.704 -469.902 101.98 282.126 27.9958 -231.064 32.0095 -26.5316 GPRESSURE: 261150 148.448 284.457 -373.247 94.5868 357.338 90.0815 -274.711 -2.76946 -91.1113 PRESSAVG: 261150 -96.9899 106.667 -248.894 -40.9122 28.5222 -61.6112 43.0659 169.437 57.2059 GPRESSAVG: 261150 -105.482 101.182 -244.157 -37.3655 29.7226 -70.5859 40.4278 175.107 47.4647 ENERGY: 261150 2772.9857 12110.9340 6273.8698 248.0285 -121814.7652 2344.7827 709.3015 0.0000 30795.8360 -66559.0272 299.8852 -66342.9469 -66346.3702 300.3071 121.0496 138.2249 479081.3409 -3.7540 -9.4315 TCL: membrane dimensions at step 10200: {16.2929975633 -16.7055445203} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4843 4846 4900 4915 4975 5023 5083 5173 5233 5284 5329 5407 5410 5449 5491 5533 5539 5626 5836 5905 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15024 15027 15030 15042 15060 15138 15165 15267 15291 15333 15345 15372 15393 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19117 19120 19126 19300 19315 19318 19360 19390 19396 19486 19510 19525 19540 21124 25066 25207 30867 30894 30921 32708 32792 32819 34633 36558 36669 TCL: Waters to push Down: 4444 4459 4471 4552 4585 4651 4654 4717 4738 4771 4777 4786 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5356 5434 5548 5686 5809 5875 9855 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10128 10239 10248 10287 10308 10317 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10551 10563 10587 10722 10842 10917 14886 14913 14916 14919 14931 14949 14994 15003 15039 15063 15066 15078 15180 15231 15249 15282 15306 15327 15396 15486 15513 15522 15525 15549 15642 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19150 19177 19234 19240 19291 19411 19477 19519 19531 19546 19744 19759 19786 19798 19807 19900 23281 24109 24979 25330 26653 27070 27598 27850 30792 30813 30876 30882 30891 30969 32717 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36666 39802 TCL: Reassign waters to push at step: 10200 PRESSURE: 261200 245.462 -1.75555 -390.092 -101.797 72.0515 109.384 -248.208 -374.407 682.615 GPRESSURE: 261200 271.857 -125.553 -481.753 -203.283 172.564 122.839 -175.899 -341.57 602.02 PRESSAVG: 261200 28.7089 -151.97 -214.537 -321.436 50.953 121.646 -14.4142 -197.802 -31.6621 GPRESSAVG: 261200 24.1476 -159.924 -208.003 -319.765 52.8323 130.314 -7.18866 -195.329 -32.783 ENERGY: 261200 2781.8384 11908.5901 6308.9082 269.7512 -121718.3373 2236.5024 711.4309 0.0000 30832.8094 -66668.5068 300.2453 -66455.6525 -66445.7065 299.3182 333.3761 348.8136 479047.6436 15.9999 14.7323 PRESSURE: 261250 -347.037 -76.5723 -722.045 61.5941 7.94786 284.983 -699.228 -136.177 -710.551 GPRESSURE: 261250 -275.832 25.5443 -753.054 36.816 -75.6413 165.191 -552.14 -211.622 -669.879 PRESSAVG: 261250 -26.9506 -29.4707 -201.865 -13.3411 6.20732 311.256 -178.902 -202.633 11.8496 GPRESSAVG: 261250 -26.7443 -23.7193 -215.413 -12.7858 -2.11972 311.139 -176.388 -214.949 7.58322 ENERGY: 261250 2826.9911 12141.0067 6348.6408 260.7769 -121373.5433 1996.2046 730.6457 0.0000 30572.6251 -66496.6524 297.7116 -66277.6483 -66290.5813 299.2452 -349.8801 -340.4509 480328.5120 -2.9646 -7.0936 TCL: membrane dimensions at step 10300: {16.3231042877 -16.7823136502} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4843 4846 4900 4915 5083 5173 5233 5284 5329 5407 5449 5491 5533 5626 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10245 10275 10293 10326 10347 10416 10662 10671 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15024 15030 15042 15060 15165 15267 15291 15345 15372 15393 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19315 19318 19360 19390 19396 19486 19510 19540 21124 22450 25066 25207 30867 30894 30921 32708 32792 32819 34633 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4546 4552 4585 4651 4654 4684 4717 4738 4771 4777 4786 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5251 5254 5356 5434 5530 5548 5686 5809 5875 9855 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10287 10308 10317 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10551 10563 10650 10722 10827 10917 14886 14913 14916 14919 14931 14949 14994 15003 15039 15063 15066 15078 15180 15249 15282 15306 15327 15396 15486 15513 15522 15525 15549 15642 15711 15867 15984 18958 18982 19060 19090 19141 19150 19177 19234 19240 19291 19333 19411 19519 19531 19546 19744 19759 19786 19798 19807 19900 23281 24109 24979 25330 26653 27070 27484 27598 27850 28240 30792 30813 30876 30882 30891 32717 32738 32801 32807 32810 32816 32894 34603 34663 34690 34726 34732 34741 34762 34819 36567 36588 36657 36666 36744 39802 TCL: Reassign waters to push at step: 10300 PRESSURE: 261300 248.1 244.929 -47.1949 382.887 -197.349 191.305 -4.87177 88.1433 -118.926 GPRESSURE: 261300 195.933 330.697 -110.765 367.106 -36.535 243.43 108.502 26.5307 -122.685 PRESSAVG: 261300 -33.9384 53.6199 -190.377 207.742 50.4866 143.344 -120.487 -143.827 -10.8158 GPRESSAVG: 261300 -32.4242 59.3978 -175.885 201.843 52.9714 132.827 -124.714 -140.879 -15.1614 ENERGY: 261300 2763.2139 12073.5241 6287.4644 260.9021 -121789.8658 2338.8137 723.7009 0.0000 30822.2101 -66520.0366 300.1421 -66301.0982 -66310.9195 300.1600 -22.7250 12.2376 479616.4379 1.9108 1.7953 PRESSURE: 261350 -339.376 279.936 250.534 551.68 225.467 -153.072 105.171 109.689 -565.68 GPRESSURE: 261350 -339.781 254.149 201.422 500.065 283.756 -158.892 157.468 81.4968 -564.434 PRESSAVG: 261350 -4.85726 149.974 193.281 373.458 56.512 -152.743 130.252 -54.8856 -61.4803 GPRESSAVG: 261350 -1.75601 144.789 189.664 372.629 58.1487 -153.529 137.067 -52.6325 -61.2654 ENERGY: 261350 2818.9103 12163.0187 6276.5431 235.1004 -121751.9078 2175.9900 711.9306 0.0000 30875.0333 -66495.3813 300.6565 -66276.2670 -66285.6004 300.6847 -226.5296 -206.8198 480016.6572 -3.2752 -1.6243 TCL: membrane dimensions at step 10400: {16.3405894529 -16.7627193008} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4843 4846 4900 4915 4975 5083 5173 5233 5284 5329 5407 5449 5491 5533 5539 5626 5836 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10245 10275 10293 10326 10347 10416 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14958 14982 15030 15042 15060 15069 15138 15165 15267 15291 15345 15372 15393 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19117 19120 19126 19132 19261 19315 19318 19360 19375 19396 19486 19501 19510 19540 21124 25066 25207 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4471 4546 4552 4585 4651 4654 4717 4738 4771 4777 4786 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5251 5254 5356 5434 5548 5632 5686 5809 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10128 10215 10239 10248 10308 10317 10323 10335 10350 10371 10443 10455 10482 10518 10530 10551 10563 10587 10680 10722 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15078 15180 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15615 15618 15642 15711 15867 15984 18958 18982 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19357 19411 19519 19531 19534 19546 19744 19759 19786 19798 19807 19900 23281 24109 24979 25330 26653 27484 27598 27850 28240 30792 30813 30840 30876 30882 30885 32717 32738 32801 32807 32810 34663 34690 34726 34732 34741 34762 34780 34819 36567 36588 36657 36666 36687 36744 39802 TCL: Reassign waters to push at step: 10400 PRESSURE: 261400 -409.452 -130.308 -198.926 -53.4622 -423.81 -104.91 -319.127 41.1454 77.2175 GPRESSURE: 261400 -320.81 -117.374 -247.01 15.1054 -419.648 -69.3726 -398.028 61.6683 107.261 PRESSAVG: 261400 -37.2004 -28.2604 64.0892 217.937 5.74045 -114.957 -112.477 166.137 121.727 GPRESSAVG: 261400 -34.3816 -37.0511 69.8506 218.668 -3.03333 -112.726 -112.719 170.832 117.948 ENERGY: 261400 2761.4000 12026.7841 6264.3221 249.3248 -121930.2632 2400.4993 719.5465 0.0000 30817.3464 -66691.0401 300.0947 -66478.9793 -66459.0378 300.3242 -252.0147 -211.0654 480329.5135 30.0891 26.8443 PRESSURE: 261450 234.412 43.5064 103.187 -186.443 -30.2953 -61.2257 156.828 -473.418 -208.886 GPRESSURE: 261450 268.684 65.7073 77.9388 -104.343 -34.7283 -103.62 165.395 -414.222 -183.435 PRESSAVG: 261450 26.9232 -6.49253 8.84304 -124.411 -36.4316 27.0415 -14.1812 -158.454 38.9045 GPRESSAVG: 261450 19.9224 0.737453 -3.30003 -127.218 -33.0884 26.0098 -9.93133 -158.967 37.9731 ENERGY: 261450 2796.4296 11987.4030 6268.7631 234.2799 -121863.9228 2438.5036 725.1323 0.0000 30755.4305 -66657.9808 299.4918 -66441.3545 -66442.4717 300.2652 -1.5899 16.8402 480268.4137 9.7987 8.2691 TCL: membrane dimensions at step 10500: {16.3696778632 -16.7752775187} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4843 4846 4900 4915 4975 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5539 5626 5836 5905 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10077 10161 10200 10236 10245 10293 10326 10347 10671 10737 10740 14871 14874 14880 14889 14904 14925 14958 14982 15027 15030 15042 15060 15069 15165 15267 15291 15324 15345 15372 15393 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19540 21124 25066 25207 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4471 4552 4585 4651 4654 4684 4717 4738 4771 4777 4786 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5356 5434 5548 5632 5686 5809 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10086 10098 10104 10113 10119 10128 10215 10239 10248 10308 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10551 10563 10587 10680 10722 10770 10827 10842 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15078 15180 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15615 15642 15711 15867 15984 18958 18964 18982 19048 19060 19090 19141 19150 19177 19234 19240 19276 19291 19333 19357 19411 19519 19531 19534 19546 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 26722 27070 27484 27598 27850 30792 30813 30876 30882 30912 32717 32738 32801 32807 32810 34690 34726 34732 34741 34762 34780 34819 36567 36588 36657 36666 36744 39802 TCL: Reassign waters to push at step: 10500 PRESSURE: 261500 -171.815 -126.181 87.0903 -158.406 -230.222 300.438 139.43 -244.3 229.064 GPRESSURE: 261500 -163.896 -134.787 159.224 -56.0036 -140.526 357.357 195.536 -277.846 191.919 PRESSAVG: 261500 14.1251 -38.1703 107.068 -195.366 51.0071 411.979 116.457 -106.877 -39.7294 GPRESSAVG: 261500 17.0863 -42.5613 114.645 -198.517 46.5932 405.887 121.512 -104.142 -42.5063 TIMING: 261500 CPU: 317.896, 0.0279359/step Wall: 317.896, 0.0279359/step, 1.86628 hours remaining, 87593 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 261500 2745.1152 12073.6181 6213.1396 249.7319 -121787.2017 2107.4738 737.5064 0.0000 31017.7826 -66642.8342 302.0465 -66427.1685 -66425.2226 300.4173 -57.6578 -37.5011 480367.3405 8.4676 7.0578 PRESSURE: 261550 -54.616 300.183 5.5683 401.379 421.092 154.497 -141.041 139.382 -374.312 GPRESSURE: 261550 -24.6613 309.805 92.8783 394.903 394.696 138.195 -201.636 189.459 -276.644 PRESSAVG: 261550 30.7507 77.9511 213.239 150.382 -0.535526 357.361 120.377 12.1881 -1.76392 GPRESSAVG: 261550 27.746 80.5735 209.465 142.152 -0.978333 368.62 120.812 0.13041 -6.10051 ENERGY: 261550 2762.2778 12189.9982 6289.9283 263.8440 -121960.4337 2244.6059 733.3761 0.0000 30827.8080 -66648.5955 300.1966 -66431.9293 -66435.2418 300.4021 -2.6120 31.1300 480226.2725 9.4838 6.8891 TCL: membrane dimensions at step 10600: {16.3625119875 -16.7493988825} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4843 4846 4900 4915 4975 5029 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5539 5626 5836 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10077 10161 10200 10236 10245 10293 10326 10347 10671 10737 10740 14871 14874 14880 14889 14904 14925 14958 14982 15030 15042 15060 15069 15165 15267 15324 15333 15345 15372 15393 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19117 19120 19126 19132 19261 19315 19318 19360 19375 19390 19396 19486 19501 19540 21124 25066 25207 30867 30894 30921 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4585 4627 4651 4654 4684 4717 4738 4771 4777 4786 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5395 5434 5530 5548 5686 5809 5875 9855 9864 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10086 10098 10113 10119 10128 10215 10239 10248 10308 10323 10335 10341 10350 10371 10443 10455 10482 10530 10551 10563 10587 10617 10680 10722 10770 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15078 15180 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15642 15711 15867 15984 18958 18982 19048 19060 19090 19141 19150 19177 19234 19240 19276 19291 19399 19411 19420 19519 19531 19534 19546 19744 19759 19786 19798 19807 19900 21187 23281 24109 24142 24979 25330 26653 26722 27070 27484 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34726 34732 34741 34762 34780 36567 36588 36657 36687 36744 39802 TCL: Reassign waters to push at step: 10600 PRESSURE: 261600 -547.681 87.3605 49.1432 209.421 -147.458 -416.219 -52.6132 258.396 -230.764 GPRESSURE: 261600 -483.829 102.365 92.9242 270.588 -203.536 -387.468 42.2941 264.461 -150.597 PRESSAVG: 261600 -11.7553 276.674 82.0989 416.258 86.8603 -37.0531 -49.8966 273.668 24.8512 GPRESSAVG: 261600 -12.9049 271.998 82.8888 421.4 71.0813 -39.1228 -57.9425 280.176 33.1495 ENERGY: 261600 2795.0781 12165.8296 6251.3229 247.2541 -121849.9389 2159.6614 744.5380 0.0000 30753.0306 -66733.2241 299.4684 -66515.0539 -66523.8464 299.9951 -308.6342 -279.3207 480492.4912 33.3187 30.4420 PRESSURE: 261650 -311.608 25.7542 -166.233 90.7285 66.3841 -652.304 -187.99 130.192 134.67 GPRESSURE: 261650 -267.544 42.3687 -150.574 204.457 92.8991 -676.919 -193.27 100.788 191.39 PRESSAVG: 261650 -46.0673 174.841 212.666 278.977 -55.2165 -624.978 172.856 228.102 -81.6897 GPRESSAVG: 261650 -48.0703 179.307 217.59 279.636 -52.181 -617.57 171.379 217.56 -81.5343 ENERGY: 261650 2780.2322 11981.7402 6229.0140 257.8538 -121951.8191 2382.7289 736.0503 0.0000 30808.6530 -66775.5465 300.0101 -66563.0825 -66551.9776 299.6048 -36.8515 5.5818 480287.0412 -60.9911 -60.5952 TCL: membrane dimensions at step 10700: {16.3466817343 -16.7013861082} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4843 4846 4900 4915 4975 5029 5083 5173 5233 5284 5329 5407 5422 5449 5533 5539 5626 5836 5905 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10077 10161 10200 10236 10242 10245 10293 10326 10347 10671 10740 14871 14874 14880 14889 14904 14925 14946 14958 14979 14982 15030 15042 15060 15069 15165 15267 15324 15333 15345 15384 15393 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19261 19315 19318 19360 19375 19390 19396 19486 19501 19525 19540 19948 21124 25066 25207 30858 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4471 4585 4627 4651 4654 4684 4717 4738 4771 4777 4786 4819 4855 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5356 5434 5530 5548 5686 5809 5875 9855 9864 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10086 10098 10104 10113 10119 10128 10215 10239 10248 10308 10323 10341 10350 10371 10443 10455 10482 10518 10530 10551 10563 10587 10722 10827 10917 14886 14913 14916 14919 14931 14949 14994 15003 15039 15063 15078 15180 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15618 15642 15678 15711 15867 15984 16116 18958 18964 18982 19048 19060 19090 19141 19177 19195 19234 19240 19276 19291 19333 19357 19399 19411 19477 19519 19531 19534 19546 19744 19759 19786 19798 19807 19900 23281 24109 24979 25330 26653 27070 27484 27598 27850 30792 30813 30876 30882 30885 32717 32738 32801 32807 32810 34663 34690 34726 34732 34741 34762 34780 36567 36588 36657 36744 39802 TCL: Reassign waters to push at step: 10700 PRESSURE: 261700 -307.135 -204.289 63.5555 -352.648 77.7489 27.4866 216.052 -128.186 -144.8 GPRESSURE: 261700 -298.382 -335.429 -11.9675 -203.088 159.432 221.014 278.223 -127.171 -192.991 PRESSAVG: 261700 -20.8907 -40.0182 44.7552 -76.5538 32.862 -185.692 118.77 127.344 29.9975 GPRESSAVG: 261700 -18.4903 -40.047 50.3315 -81.9035 34.9458 -187.846 122.218 125.421 24.3116 ENERGY: 261700 2819.5972 11986.5191 6280.4183 246.5772 -121811.4608 2345.8205 744.6239 0.0000 30728.4930 -66659.4115 299.2295 -66447.1226 -66437.5676 299.5704 -124.7287 -110.6467 480092.4165 13.9896 13.5890 PRESSURE: 261750 -87.0509 -273.263 -171.754 -493.473 116.464 250.98 -75.7489 -290.035 431.114 GPRESSURE: 261750 -16.5135 -337.881 -175.934 -475.052 76.8997 291.814 33.4932 -278.629 492.508 PRESSAVG: 261750 73.7715 -343.799 -28.5416 -559.224 81.2777 234.824 133.799 -223.748 39.1186 GPRESSAVG: 261750 76.0501 -360.298 -27.0901 -545.062 79.3594 225.534 140.994 -203.932 39.2406 ENERGY: 261750 2791.3671 12017.5234 6256.0721 237.6819 -121912.3881 2421.2041 704.9140 0.0000 30711.6603 -66771.9652 299.0656 -66561.9485 -66543.2705 299.2304 153.5089 184.2980 479097.6682 64.7226 64.8834 TCL: membrane dimensions at step 10800: {16.3740534588 -16.6941552867} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4747 4768 4828 4846 4900 4915 4975 5029 5083 5173 5233 5284 5329 5407 5422 5449 5533 5539 5626 5740 5836 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10077 10161 10200 10242 10245 10293 10326 10347 10671 10737 10740 14871 14874 14880 14889 14904 14925 14928 14958 14979 14982 15030 15042 15060 15069 15165 15267 15300 15324 15333 15345 15384 15393 15408 15414 15447 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19051 19114 19117 19120 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19486 19501 19525 19540 21124 25066 25207 30867 30894 30921 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4585 4651 4654 4684 4717 4738 4771 4777 4819 4855 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5356 5434 5548 5686 5809 5875 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10086 10104 10113 10119 10128 10215 10239 10248 10266 10308 10323 10335 10341 10350 10443 10455 10482 10518 10530 10551 10563 10587 10680 10698 10722 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15078 15180 15231 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15642 15678 15711 15867 15984 16116 18958 18982 19048 19060 19090 19141 19150 19177 19195 19234 19240 19276 19291 19333 19357 19411 19519 19531 19534 19546 19705 19744 19759 19786 19798 19807 19900 23281 24142 24979 25330 26653 27070 27484 27598 27850 30792 30813 30876 30882 30897 30969 32717 32738 32801 32807 32810 34603 34663 34690 34726 34732 34741 34762 34780 34819 36567 36588 36615 36657 36666 36744 39802 TCL: Reassign waters to push at step: 10800 PRESSURE: 261800 182.797 -13.1862 155.13 -156.745 125.803 231.813 23.8902 -63.6297 -71.4278 GPRESSURE: 261800 171.462 89.7937 153.825 -2.89752 113.292 260.072 38.9353 -19.7131 15.4453 PRESSAVG: 261800 33.0718 -146.348 -190.587 -320.751 8.51288 240.253 -242.062 -215.496 -11.4057 GPRESSAVG: 261800 33.0481 -137.262 -191.79 -337.215 8.92518 247.33 -247.721 -226.664 -15.496 ENERGY: 261800 2808.4445 12000.1117 6241.4313 260.2101 -121870.6812 2464.3692 712.1692 0.0000 30664.8013 -66719.1439 298.6092 -66500.0043 -66516.6167 299.8106 79.0575 100.0667 479082.1038 10.0597 8.8258 PRESSURE: 261850 -226.215 126.86 249.49 26.644 319.801 209.408 95.1704 127.911 171.252 GPRESSURE: 261850 -215.373 211.77 153.341 69.2819 308.847 70.0674 123.744 68.7346 214.286 PRESSAVG: 261850 -95.0798 16.9827 -116.99 -90.0918 42.6219 274.231 -274.395 57.5192 -23.2428 GPRESSAVG: 261850 -92.2786 28.2919 -114.763 -85.1504 40.3286 267.51 -278.706 60.2 -23.5055 ENERGY: 261850 2771.1953 12065.1684 6278.6885 254.1929 -121752.1347 2265.9086 716.2482 0.0000 30766.2486 -66634.4842 299.5971 -66420.1846 -66419.4716 299.8926 88.2794 102.5866 479452.8750 -25.2336 -25.1518 TCL: membrane dimensions at step 10900: {16.3584660969 -16.7092050936} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4846 4900 4915 4975 5029 5083 5173 5233 5275 5284 5329 5407 5422 5449 5533 5539 5626 5740 5836 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10077 10161 10200 10245 10293 10326 10347 10662 10671 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15030 15042 15060 15069 15165 15267 15324 15333 15384 15393 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19114 19117 19126 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 25066 25207 30867 30894 30921 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4546 4585 4651 4654 4717 4738 4771 4777 4786 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5356 5434 5530 5548 5686 5809 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10113 10119 10215 10239 10248 10308 10323 10335 10341 10350 10443 10455 10482 10518 10530 10551 10563 10587 10689 10698 10722 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15078 15177 15180 15231 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15552 15642 15711 15867 15984 16116 18958 18982 19048 19060 19090 19141 19150 19177 19234 19276 19291 19333 19357 19411 19519 19531 19534 19546 19759 19786 19798 19807 19900 23281 24142 24979 25330 26653 26722 27070 27484 27598 27850 30792 30813 30876 30882 30885 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36744 39802 TCL: Reassign waters to push at step: 10900 PRESSURE: 261900 246.728 35.564 371.174 245.305 179.558 -129.812 442.304 156.996 301.189 GPRESSURE: 261900 300.062 -126.096 390.974 344.85 219.141 -107.429 517.285 240.901 274.781 PRESSAVG: 261900 95.8736 87.2981 84.8621 135.305 14.293 -42.7289 4.34115 56.4649 -33.186 GPRESSAVG: 261900 93.0743 80.829 85.6543 143.004 18.1344 -48.7892 6.00678 62.5596 -38.4943 ENERGY: 261900 2692.6551 12062.4098 6300.6556 248.1009 -121724.4693 2197.1147 732.3820 0.0000 30743.3196 -66747.8317 299.3738 -66531.7655 -66538.1166 299.3893 242.4917 264.6614 478722.7466 25.6602 24.2381 PRESSURE: 261950 -240.229 -77.2483 29.4323 303.776 -734.59 -67.7 398.565 108.51 -62.5137 GPRESSURE: 261950 -104.493 -146.058 132.786 277.982 -668.263 -63.5216 390.877 -69.3138 -103.775 PRESSAVG: 261950 -2.97692 11.0367 42.9113 307.778 37.8122 -24.4254 347.425 220.857 47.7577 GPRESSAVG: 261950 6.05245 0.572231 44.8609 306.642 32.8346 -37.8044 344.835 211.858 52.5547 ENERGY: 261950 2817.4655 11848.5906 6285.5744 244.5846 -122048.1601 2525.7837 730.1967 0.0000 30713.3247 -66882.6398 299.0818 -66665.8950 -66674.8526 299.6625 -345.7773 -292.1773 478897.5929 27.5310 30.4806 TCL: membrane dimensions at step 11000: {16.3700017933 -16.7369258552} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4747 4768 4828 4846 4900 4915 4975 5029 5083 5173 5233 5284 5329 5407 5422 5449 5491 5539 5626 5740 5836 5905 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10077 10161 10200 10236 10245 10293 10326 10347 10671 10740 11196 14871 14874 14880 14889 14910 14925 14982 15027 15030 15042 15060 15069 15138 15165 15267 15324 15333 15345 15372 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19117 19126 19261 19315 19318 19360 19375 19396 19486 19501 19510 19525 19540 21124 25066 25207 30867 30894 30921 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5308 5356 5434 5548 5686 5809 5875 9855 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10239 10248 10308 10323 10335 10341 10350 10443 10455 10482 10518 10530 10551 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15231 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15615 15642 15711 15867 15984 16116 18958 18982 19048 19060 19090 19141 19150 19177 19234 19240 19276 19291 19333 19357 19411 19519 19531 19534 19546 19666 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 27070 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34690 34726 34732 34741 34762 34780 34819 36567 36588 36657 36744 39802 TCL: Reassign waters to push at step: 11000 WRITING COORDINATES TO DCD FILE AT STEP 262000 WRITING COORDINATES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 262000 214.344 -362.156 314.202 -311.353 -322.585 144.203 343.883 199.763 -245.154 GPRESSURE: 262000 282.422 -275.223 285.273 -157.773 -288.464 220.046 253.355 270.273 -258.651 PRESSAVG: 262000 -25.6728 -218.02 -67.5406 55.9742 -12.1843 107.969 204.512 188.895 -68.6674 GPRESSAVG: 262000 -19.752 -214.445 -72.1076 62.7016 -15.8482 124.117 198.05 177.406 -69.6023 TIMING: 262000 CPU: 331.743, 0.0276941/step Wall: 331.743, 0.0276941/step, 1.84627 hours remaining, 87895 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 262000 2728.6439 11944.6663 6237.5031 244.5809 -121855.8251 2227.9551 719.7812 0.0000 30886.4879 -66866.2068 300.7680 -66651.8884 -66651.5699 299.6201 -117.7985 -88.2312 478133.0810 -35.5082 -35.0675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 262000 PRESSURE: 262050 -87.5637 -31.8619 5.63091 -557.7 -308.172 110.012 -585.759 90.3739 -158.921 GPRESSURE: 262050 -62.8705 -125.083 36.0075 -651.445 -247.133 147.83 -551.711 184.105 -109.234 PRESSAVG: 262050 56.4746 -41.2295 239.78 -315.757 5.01841 107.413 -118.33 78.4681 90.893 GPRESSAVG: 262050 53.6593 -42.0129 240.028 -330.727 11.1133 106.591 -113.657 98.6191 90.1786 ENERGY: 262050 2748.7438 11917.3706 6262.4286 229.6439 -121647.8005 2155.6192 725.2961 0.0000 30796.1983 -66812.4999 299.8888 -66598.1619 -66602.6068 299.4848 -184.8857 -139.7458 478983.7505 50.7953 51.6504 TCL: membrane dimensions at step 11100: {16.3315044295 -16.7619541795} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4846 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5539 5626 5740 5836 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10077 10161 10200 10236 10245 10275 10293 10326 10347 10416 10671 10740 14871 14874 14880 14889 14910 14925 14982 15024 15030 15042 15060 15165 15267 15324 15333 15345 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19117 19126 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4528 4552 4585 4591 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5356 5434 5548 5686 5809 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 10011 10026 10065 10098 10113 10119 10215 10239 10248 10266 10308 10323 10341 10350 10371 10443 10455 10482 10518 10530 10563 10587 10689 10698 10722 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15105 15180 15231 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15552 15642 15711 15867 15984 16116 18958 18982 19048 19060 19090 19141 19150 19177 19234 19240 19276 19291 19333 19399 19411 19519 19531 19534 19546 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 27070 27598 27850 30792 30813 30876 30882 30912 32717 32738 32765 32801 32807 32810 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 11100 PRESSURE: 262100 272.709 271.246 -36.1816 -265.222 -168.681 207.242 -340.713 191.771 30.7951 GPRESSURE: 262100 226.157 297.541 2.4815 -246.251 -9.07602 252.853 -267.349 75.0523 26.4649 PRESSAVG: 262100 -36.2463 151.466 172.307 -421.852 41.0426 3.55816 -349.402 32.9377 17.7011 GPRESSAVG: 262100 -38.2013 163.873 166.511 -435.356 40.0238 3.34292 -345.693 25.5562 28.1665 ENERGY: 262100 2707.4284 11868.7929 6266.3170 250.1637 -121878.5691 2291.3359 731.7960 0.0000 31006.4007 -66756.3344 301.9357 -66546.7506 -66532.9195 299.0422 44.9412 81.1820 479139.6742 7.4991 9.9964 PRESSURE: 262150 -254.752 205.011 22.1076 123.528 149.963 -161.475 205.273 3.95598 -217.177 GPRESSURE: 262150 -262.249 230.354 -161.089 -25.2029 293.762 -151.049 217.504 -143.804 -227.851 PRESSAVG: 262150 64.0688 335.291 12.4765 49.0846 -42.9319 -145.222 -15.5538 -94.4174 -86.8003 GPRESSAVG: 262150 69.5643 317.729 16.4843 68.8454 -36.0646 -134.937 -4.21251 -94.3765 -95.0079 ENERGY: 262150 2788.2324 12014.1537 6287.5859 253.7816 -121818.0093 2293.4253 744.1099 0.0000 30708.8151 -66727.9055 299.0378 -66516.1540 -66513.6320 299.9199 -107.3216 -65.4462 479886.9327 -21.8878 -20.5027 TCL: membrane dimensions at step 11200: {16.257424901 -16.729683333} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4498 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4846 4915 5080 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5539 5626 5740 5836 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10077 10161 10200 10245 10275 10293 10326 10347 10416 10671 10737 10740 14871 14874 14880 14889 14910 14925 14982 15024 15030 15042 15060 15267 15324 15333 15345 15384 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19315 19318 19360 19375 19390 19396 19486 19501 19510 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4786 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5356 5434 5548 5686 5809 5875 9855 9864 9867 9876 9891 9894 9903 9906 9909 9912 9930 9936 9972 10011 10026 10065 10113 10119 10239 10248 10266 10287 10308 10323 10341 10350 10371 10443 10455 10482 10518 10530 10551 10563 10689 10698 10722 10827 10917 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15105 15180 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15642 15711 15744 15867 15984 16116 18958 18964 18982 19048 19060 19090 19141 19150 19177 19195 19234 19276 19291 19333 19411 19519 19531 19534 19546 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 27070 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 11200 PRESSURE: 262200 754.206 211.518 -76.2857 374.538 291.127 -194.232 374.647 69.4971 -33.1908 GPRESSURE: 262200 759.157 157.236 -81.4968 280.029 277.815 -172.809 338.075 -27.7376 57.9414 PRESSAVG: 262200 21.2289 97.9262 29.7505 136.724 -6.95734 -212.189 380.327 23.8528 103.604 GPRESSAVG: 262200 14.482 97.6654 25.6886 144.484 -6.64703 -224.757 365.925 33.5586 105.91 ENERGY: 262200 2717.9558 12021.4696 6258.1648 257.1139 -121853.4057 2416.4201 733.7310 0.0000 30766.4615 -66682.0889 299.5992 -66468.8948 -66466.8754 299.9670 337.3810 364.9714 479732.1810 39.2917 37.9149 PRESSURE: 262250 365.63 -105.957 -24.8972 -60.7656 -457.402 -60.0773 70.8392 106.753 246.361 GPRESSURE: 262250 296.578 -226.434 -40.3538 10.2112 -426.672 -84.5113 219.655 128.048 374.165 PRESSAVG: 262250 26.2636 44.5056 107.531 161.199 42.0663 -143.546 415.484 74.5912 -20.5166 GPRESSAVG: 262250 26.3322 57.572 113.516 167.489 39.9053 -138.167 423.706 76.6903 -19.7311 ENERGY: 262250 2778.2758 11952.2098 6273.8504 244.4196 -121950.8865 2424.5739 735.1422 0.0000 30814.2795 -66728.1353 300.0648 -66510.2346 -66525.2314 299.8526 51.5296 81.3568 479861.2191 15.9378 15.5021 TCL: membrane dimensions at step 11300: {16.2476676662 -16.7141366125} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4846 4915 5029 5080 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5626 5740 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10077 10161 10200 10245 10275 10293 10326 10347 10416 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14982 15030 15042 15060 15069 15216 15267 15300 15324 15333 15345 15384 15408 15414 15435 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19114 19117 19126 19261 19318 19360 19375 19390 19396 19486 19501 19540 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4528 4546 4585 4591 4651 4654 4684 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5356 5434 5548 5686 5809 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 9936 9972 10011 10026 10065 10113 10119 10239 10248 10287 10308 10323 10341 10350 10443 10455 10482 10518 10530 10563 10587 10689 10698 10722 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15105 15180 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15642 15711 15867 15984 16116 18958 18964 18982 19048 19060 19090 19141 19150 19177 19234 19240 19276 19291 19333 19411 19519 19531 19534 19546 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 27070 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 11300 PRESSURE: 262300 150.084 105.618 153.447 119.461 32.3905 106.089 -55.9602 -81.8528 -197.599 GPRESSURE: 262300 228.281 50.4365 97.6378 161.504 -34.4593 70.1764 -119.628 -36.2918 -123.022 PRESSAVG: 262300 8.31044 -97.9683 100.854 -34.0368 -2.20502 -15.638 36.6569 -46.9052 -118.111 GPRESSAVG: 262300 9.32478 -98.3973 97.1996 -41.5332 -7.08412 -18.6406 19.5294 -49.1009 -110.637 ENERGY: 262300 2905.4037 11985.9556 6266.2071 230.7154 -121832.2069 2391.3487 727.5074 0.0000 30746.4641 -66578.6050 299.4045 -66364.7600 -66362.7547 299.7036 -5.0415 23.5997 478917.5404 -37.3351 -36.1321 PRESSURE: 262350 -87.5003 -117.901 366.123 -165.306 118.24 222.067 220.777 -216.72 35.5509 GPRESSURE: 262350 -67.4227 -85.8128 339.346 -135.064 153.516 137.995 249.813 -166.488 -3.26462 PRESSAVG: 262350 29.3505 20.0409 226.642 28.5701 -17.5921 370.537 3.57167 10.0124 -3.62796 GPRESSAVG: 262350 29.3995 29.1759 227.481 27.9007 -16.2405 377.43 7.7347 -0.168158 -4.08887 ENERGY: 262350 2795.0829 12112.5359 6273.5922 262.1300 -121707.1752 2249.1157 712.7169 0.0000 30671.9043 -66630.0973 298.6784 -66412.9319 -66422.2586 300.3761 22.0970 27.6097 478708.1339 2.7102 3.0234 TCL: membrane dimensions at step 11400: {16.2926805545 -16.6429948413} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4843 4846 4915 5029 5080 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5539 5626 5740 5836 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10077 10161 10200 10245 10275 10293 10326 10347 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15030 15042 15060 15069 15165 15216 15267 15324 15333 15345 15384 15408 15414 15435 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19117 19126 19132 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4528 4552 4585 4651 4654 4684 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5308 5356 5434 5548 5686 5809 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 9936 9972 10011 10026 10065 10113 10119 10239 10248 10308 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10563 10689 10698 10722 10827 10917 14886 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15105 15177 15180 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15642 15711 15867 15984 16116 18958 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19276 19291 19333 19411 19477 19519 19531 19546 19759 19786 19798 19807 19900 23281 24109 24979 25330 26653 26722 27070 27598 27850 30792 30813 30876 30882 30969 32717 32738 32801 32807 32810 32816 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36660 39802 TCL: Reassign waters to push at step: 11400 PRESSURE: 262400 -263.076 -58.9239 50.7358 -263.564 -229.047 419.073 79.9892 -9.31848 207.547 GPRESSURE: 262400 -257.41 40.2825 128.9 -326.678 -238.664 401.527 175.311 56.5589 250.399 PRESSAVG: 262400 57.2775 65.2452 126.045 -53.1804 14.5807 505.842 110.808 69.5686 -36.9704 GPRESSAVG: 262400 54.7273 55.7103 118.811 -51.1198 27.6292 503.552 113.94 68.3217 -39.3777 ENERGY: 262400 2788.3819 12147.2362 6240.1090 239.0304 -121802.8346 2402.8783 727.5696 0.0000 30582.7883 -66674.8409 297.8106 -66458.6384 -66461.6676 300.4418 -94.8590 -81.8918 478496.4532 11.6292 14.3263 PRESSURE: 262450 1.04126 502.775 -12.2827 349.301 162.382 -137.229 246.616 -39.4755 377.125 GPRESSURE: 262450 165.194 545.417 -1.72141 275.178 228.915 -55.8481 276.535 88.8632 265.503 PRESSAVG: 262450 -68.6312 396.465 86.8769 236.62 -29.4462 198.641 220.906 3.19159 47.5994 GPRESSAVG: 262450 -55.0029 404.016 90.794 230.337 -44.4408 194.986 211.323 17.436 48.8657 ENERGY: 262450 2716.6972 12085.2795 6304.1456 247.7927 -121575.7057 2188.3920 729.6726 0.0000 30678.5328 -66625.1932 298.7430 -66410.9182 -66406.0565 299.7770 180.1828 219.8706 478357.9063 -16.8260 -16.8594 TCL: membrane dimensions at step 11500: {16.3008425123 -16.6042779852} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4843 4846 4915 5080 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5539 5626 5740 5836 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10077 10161 10200 10245 10275 10293 10326 10347 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15030 15042 15060 15069 15165 15216 15267 15300 15333 15345 15384 15408 15414 15435 15492 15555 15633 15693 15804 16086 16110 18949 18952 18979 19015 19018 19117 19126 19132 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19540 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4552 4585 4651 4654 4717 4738 4771 4777 4786 4807 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5356 5434 5548 5686 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 9936 9972 10011 10065 10113 10119 10239 10248 10308 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10563 10698 10722 10827 10917 14886 14913 14916 14919 14931 14949 14994 15003 15009 15039 15063 15066 15078 15105 15177 15180 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15642 15711 15867 15984 16116 18958 18982 19048 19060 19090 19141 19150 19177 19234 19240 19276 19291 19399 19411 19477 19516 19519 19531 19546 19633 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 27070 27598 27850 30792 30813 30876 30882 30969 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 11500 PRESSURE: 262500 336.735 524.333 -389.79 330.709 -218.916 238.14 -48.7669 503.696 -62.0335 GPRESSURE: 262500 259.272 533.546 -339.546 393.84 -240.46 97.4672 -65.2629 273.482 96.2933 PRESSAVG: 262500 28.2546 355.806 -76.7694 198.125 30.0183 -68.4314 252.541 171.544 29.8465 GPRESSAVG: 262500 24.7491 340.304 -75.0167 212.029 33.5989 -69.4484 262.28 162.55 32.7117 TIMING: 262500 CPU: 345.571, 0.0276565/step Wall: 345.571, 0.0276566/step, 1.83993 hours remaining, 87656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 262500 2738.9461 11929.8841 6274.1840 257.1246 -121623.6646 2211.6219 731.9257 0.0000 30945.4277 -66534.5505 301.3419 -66321.0763 -66316.3293 300.3035 18.5952 38.3686 478054.0854 29.3731 30.3532 PRESSURE: 262550 -149.65 75.8964 -199.947 83.8238 -51.0527 252.455 50.5372 169.893 133.375 GPRESSURE: 262550 -156.688 175.844 -160.365 16.5167 4.02959 245.006 120.471 121.667 147.131 PRESSAVG: 262550 -9.60369 232.892 -195.328 151.733 -16.41 -157.276 69.8908 -57.518 -11.3693 GPRESSAVG: 262550 -12.3781 245.041 -193.712 137.102 -18.2403 -153.972 64.7365 -58.066 -5.16886 ENERGY: 262550 2759.4653 12092.9930 6285.9340 261.8736 -121811.9003 2255.1304 737.9005 0.0000 30933.9015 -66484.7021 301.2297 -66267.8079 -66273.4704 300.5604 -22.4424 -1.8424 479143.4785 -12.4610 -11.9291 TCL: membrane dimensions at step 11600: {16.3221331372 -16.6107788816} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4843 4846 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5533 5539 5626 5740 5836 9849 9852 9882 9888 9918 10014 10035 10056 10062 10161 10200 10275 10293 10347 10416 10662 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15030 15042 15060 15069 15165 15267 15300 15324 15333 15345 15384 15408 15414 15435 15492 15555 15633 15693 15804 16086 18949 18952 18979 19015 19018 19117 19126 19132 19315 19318 19360 19375 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 36558 36669 TCL: Waters to push Down: 4444 4459 4471 4528 4585 4591 4651 4654 4717 4738 4771 4777 4786 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5356 5434 5548 5632 5686 5809 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10065 10098 10113 10119 10128 10239 10248 10308 10323 10335 10341 10350 10371 10443 10455 10482 10518 10530 10563 10587 10689 10698 10722 10827 10842 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15105 15180 15249 15276 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15642 15711 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19291 19399 19411 19516 19519 19531 19534 19546 19633 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26110 26653 27070 27484 27598 27850 30792 30813 30876 30882 32717 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 11600 PRESSURE: 262600 -5.08438 9.22158 277.264 83.0561 -280.396 161.797 193.402 -131.99 -43.6332 GPRESSURE: 262600 13.0754 72.8199 221.809 136.845 -256.087 46.5784 168.932 11.4103 -24.9954 PRESSAVG: 262600 -44.9906 -91.4123 -74.1573 -4.8796 5.88033 196.92 42.616 -10.0286 61.2224 GPRESSAVG: 262600 -40.3727 -103.442 -83.9007 4.63052 14.5714 196.83 44.8442 -2.6789 55.5168 ENERGY: 262600 2802.8737 12021.8546 6298.0817 273.5365 -122034.8418 2366.7328 724.2477 0.0000 31097.3495 -66450.1653 302.8213 -66232.6125 -66239.9771 301.5847 -109.7046 -89.3356 478726.7602 7.3707 9.9052 PRESSURE: 262650 -16.7033 -130.89 282.827 -269.037 -364.448 -22.4784 -155.681 -61.8982 -57.1743 GPRESSURE: 262650 -9.61421 -178.862 416.878 -147.894 -410.503 -69.167 -84.6142 -185.437 93.5362 PRESSAVG: 262650 3.0419 -231.194 233.795 -222.243 -44.3026 114.689 -55.5536 -84.0522 -39.2548 GPRESSAVG: 262650 2.93798 -228.485 239.678 -225.607 -49.6359 116.75 -44.3322 -86.582 -38.9148 ENERGY: 262650 2718.0956 11982.7505 6333.5866 261.3111 -121545.1638 2138.6357 715.9250 0.0000 30756.4921 -66638.3673 299.5021 -66424.9864 -66414.4016 300.3099 -146.1086 -108.8603 479830.1492 -26.8385 -28.5376 TCL: membrane dimensions at step 11700: {16.3276147109 -16.6012224934} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4834 4846 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5539 5626 5740 9849 9852 9882 9888 9918 10014 10035 10056 10062 10161 10200 10275 10293 10347 10416 10662 10671 10740 14871 14874 14880 14889 14904 14910 14925 14982 15030 15042 15060 15069 15165 15267 15300 15324 15333 15345 15384 15408 15414 15492 15555 15633 15693 15804 16086 16110 18949 18952 18979 19015 19018 19117 19126 19132 19300 19318 19360 19375 19390 19396 19486 19501 19525 19540 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4471 4582 4585 4651 4654 4681 4717 4738 4771 4777 4786 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5308 5356 5434 5548 5632 5686 9855 9876 9891 9894 9906 9909 9912 9930 9936 9972 10011 10113 10119 10239 10248 10308 10323 10341 10350 10371 10443 10455 10482 10518 10530 10563 10587 10689 10698 10722 10827 10842 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15180 15231 15249 15276 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15552 15615 15642 15702 15711 15867 15984 16116 18958 18982 19048 19060 19090 19141 19150 19177 19195 19234 19291 19333 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 27070 27598 27850 30792 30813 30876 30882 32717 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 11700 PRESSURE: 262700 -426.065 -70.4059 414.397 -282.085 118.858 -84.203 130.014 132.168 127.151 GPRESSURE: 262700 -450.045 87.8475 354.74 -323.376 151.076 -47.562 47.6277 53.1338 154.565 PRESSAVG: 262700 -14.4548 14.5434 437.236 -170.816 -7.2353 -25.7326 -4.09967 97.9966 -9.21338 GPRESSAVG: 262700 -22.72 18.0729 442.383 -171.192 -8.84406 -19.0242 -17.9371 89.1557 0.117032 ENERGY: 262700 2692.2131 12086.1966 6292.0972 270.4994 -121646.4667 2269.1214 733.0488 0.0000 30595.2444 -66708.0457 297.9319 -66493.1455 -66493.1703 298.6208 -60.0187 -48.1345 479618.3837 -10.3012 -10.4823 PRESSURE: 262750 269.505 -240.43 -17.8147 -162.238 346.111 206.399 265.098 396.98 193.689 GPRESSURE: 262750 339.892 -248.119 114.205 -126.067 414.915 211.042 239.204 199.182 153.726 PRESSAVG: 262750 -12.7649 22.8074 103.974 -46.533 -48.6857 36.8693 187.561 269.833 5.85667 GPRESSAVG: 262750 -11.7949 26.1175 98.0605 -47.0042 -42.1787 24.6715 199.044 282.555 1.47351 ENERGY: 262750 2718.5332 12010.8192 6287.3876 252.2394 -121826.5746 2367.0675 729.0836 0.0000 30729.4154 -66732.0287 299.2384 -66519.8510 -66511.9701 299.5586 269.7684 302.8446 478116.8290 -18.5313 -17.5000 TCL: membrane dimensions at step 11800: {16.330939482 -16.5985440308} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4843 4846 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5539 5626 5740 9849 9852 9882 9888 9918 10014 10035 10056 10062 10161 10200 10275 10293 10347 10416 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15030 15042 15060 15069 15165 15267 15300 15333 15345 15384 15408 15414 15492 15555 15633 15693 15804 16110 16200 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4582 4585 4591 4651 4654 4717 4738 4771 4777 4786 4819 4855 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5356 5434 5548 5686 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10026 10065 10113 10119 10239 10248 10266 10308 10323 10341 10350 10371 10443 10482 10518 10530 10563 10587 10617 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14973 14994 14997 15003 15039 15063 15066 15078 15180 15231 15249 15282 15306 15327 15396 15477 15486 15489 15513 15522 15525 15549 15642 15702 15711 15867 15876 15984 16116 18958 18982 19048 19060 19090 19138 19141 19150 19177 19234 19240 19276 19291 19333 19411 19519 19531 19534 19546 19633 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 25456 26653 27070 27484 27598 27850 30792 30813 30876 30882 30969 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36615 36657 36660 36744 39802 TCL: Reassign waters to push at step: 11800 PRESSURE: 262800 37.0134 -180.894 -416.966 -64.3426 642.482 259.015 -305.827 204.783 -197.713 GPRESSURE: 262800 154.428 -113.312 -394.322 -138.021 639.175 238.371 -272.547 219.844 -250.912 PRESSAVG: 262800 66.9039 -88.4353 -252.084 17.4389 29.8278 23.6075 14.409 40.6623 -1.04757 GPRESSAVG: 262800 73.2691 -86.642 -260.909 23.4856 26.4457 34.5469 7.92458 22.3793 0.513565 ENERGY: 262800 2725.4466 12105.2294 6310.5783 249.0736 -121814.0764 2277.3441 727.6431 0.0000 30717.6956 -66701.0656 299.1243 -66483.9833 -66493.2249 299.7242 160.5942 180.8969 478037.2996 31.8947 33.4095 PRESSURE: 262850 -101.581 -90.3973 15.6565 -279.447 -9.37846 -28.4394 -305.199 -164.919 -95.2751 GPRESSURE: 262850 -150.595 -71.1328 -23.2265 -297.537 29.8919 30.0945 -588.267 -82.3879 -55.1474 PRESSAVG: 262850 -146.574 -163.2 -76.961 -207.943 -21.1313 41.8749 -187.234 -93.2996 -147.275 GPRESSAVG: 262850 -150.282 -173.067 -65.3531 -205.76 -22.9559 40.0847 -186.756 -83.133 -143.533 ENERGY: 262850 2736.6181 12032.0803 6309.4454 258.9400 -122139.0443 2345.4385 738.2517 0.0000 30965.4870 -66752.7834 301.5373 -66541.7412 -66528.6030 299.6609 -68.7448 -58.6167 478533.5892 -104.9937 -105.5904 TCL: membrane dimensions at step 11900: {16.3319344787 -16.6009543182} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4843 4846 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5626 5836 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10161 10200 10275 10293 10347 10416 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15060 15069 15165 15267 15333 15345 15384 15408 15414 15492 15555 15633 15693 15804 16110 16200 18949 18952 18979 19015 19018 19117 19126 19261 19300 19315 19318 19360 19375 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4552 4582 4585 4651 4654 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5356 5434 5548 5686 5809 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 9936 9972 10011 10065 10113 10119 10215 10239 10248 10308 10323 10341 10350 10371 10443 10482 10518 10530 10563 10587 10689 10698 10722 10827 10842 10917 14886 14913 14916 14919 14931 14949 14973 14994 14997 15039 15063 15078 15180 15249 15282 15306 15396 15477 15486 15489 15513 15522 15525 15549 15642 15702 15711 15825 15867 15984 16116 18958 18964 18982 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19411 19516 19519 19531 19534 19546 19633 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 25456 26653 27070 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 11900 PRESSURE: 262900 -588.974 214.337 421.322 -88.0127 -323.444 162.507 -89.2777 20.9909 -105.816 GPRESSURE: 262900 -569.086 199.108 321.097 -36.3437 -356.639 124.106 38.0831 61.8493 -20.9918 PRESSAVG: 262900 93.0577 -79.8563 223.251 -334.122 -69.0319 241.536 -265.359 113.409 -29.3747 GPRESSAVG: 262900 89.4071 -65.3467 223.878 -336.32 -69.7475 239.66 -269.327 117.112 -29.9093 ENERGY: 262900 2765.7974 12085.2973 6294.5635 253.3609 -121996.0537 2363.1905 722.6399 0.0000 30760.6263 -66750.5779 299.5424 -66537.5905 -66534.2321 299.5792 -339.4112 -315.5721 479092.2963 -1.7830 -3.4166 PRESSURE: 262950 578.005 -98.2661 172.29 -220.982 -68.0984 128.722 46.9365 9.03005 77.4485 GPRESSURE: 262950 609.788 -95.4395 102.831 -126.046 79.9216 165.359 15.3941 91.8618 12.2731 PRESSAVG: 262950 0.455593 232.668 275.017 -47.7264 18.1946 298.88 6.32955 144.42 19.3783 GPRESSAVG: 262950 -2.03836 219.949 273.477 -44.3667 14.6675 292.626 14.1384 150.398 19.2627 ENERGY: 262950 2804.4689 12057.7267 6268.4738 250.7748 -122098.6773 2427.3852 727.7938 0.0000 30823.2916 -66738.7625 300.1526 -66526.0781 -66522.9237 299.8965 195.7850 233.9942 477925.4234 12.6762 10.6306 TCL: membrane dimensions at step 12000: {16.3552408812 -16.6090252341} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4840 4843 4846 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5626 5740 5836 9849 9852 9882 9888 9918 9942 10014 10035 10056 10062 10161 10200 10236 10275 10293 10347 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15030 15042 15060 15069 15165 15267 15300 15333 15345 15384 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19117 19126 19132 19261 19300 19315 19318 19360 19375 19396 19486 19501 19510 19525 19540 19681 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4471 4552 4585 4651 4654 4717 4738 4771 4777 4786 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5356 5434 5548 5686 5809 5875 9855 9876 9894 9906 9909 9912 9930 9972 10011 10026 10065 10098 10113 10119 10128 10215 10239 10248 10308 10323 10335 10341 10350 10443 10482 10518 10530 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15078 15180 15231 15249 15282 15306 15396 15477 15486 15489 15513 15522 15525 15549 15552 15615 15642 15711 15744 15867 15984 18958 18964 18982 19048 19060 19090 19138 19141 19150 19177 19234 19240 19291 19411 19516 19519 19531 19534 19546 19633 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 26722 27070 27484 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 12000 WRITING COORDINATES TO DCD FILE AT STEP 263000 WRITING COORDINATES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 263000 230.278 38.6592 10.3804 82.4495 -225.95 -282.631 58.052 -146.557 176.101 GPRESSURE: 263000 186.98 -44.335 32.1707 170.554 -107.952 -259.664 133.845 -166.609 138.966 PRESSAVG: 263000 18.1467 70.5215 115.071 75.6308 -44.2132 -63.8106 64.9786 -65.3896 11.0602 GPRESSAVG: 263000 11.2861 78.1542 102.533 74.3728 -38.6276 -52.5926 67.4185 -81.8963 10.3067 TIMING: 263000 CPU: 359.451, 0.0277613/step Wall: 359.451, 0.0277613/step, 1.84304 hours remaining, 87887 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 263000 2727.2938 11993.6605 6273.0619 238.5570 -121577.1786 2084.4502 737.7182 0.0000 30723.5897 -66798.8472 299.1817 -66583.1018 -66588.1850 299.1971 60.1431 72.6646 479046.8017 -5.0021 -5.6783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 263000 PRESSURE: 263050 202.871 -544.126 -22.7806 -285.7 -93.7267 -397.921 1.28506 -57.5829 386.266 GPRESSURE: 263050 260.954 -577.128 -84.2867 -210.093 -119.894 -321.72 66.5222 -105.11 464.194 PRESSAVG: 263050 -10.3511 -234.2 57.2285 -109.371 79.1194 -283.528 139.677 -64.2947 -89.2476 GPRESSAVG: 263050 -4.26556 -243.818 68.056 -100.643 68.9991 -289.619 135.069 -68.8873 -89.7279 ENERGY: 263050 2701.1146 12018.5255 6265.7286 236.9843 -121968.6918 2488.7321 721.7820 0.0000 30894.1023 -66641.7224 300.8421 -66423.8424 -66437.6090 299.7757 165.1368 201.7515 478875.6592 -6.8264 -8.3315 TCL: membrane dimensions at step 12100: {16.3992298547 -16.5888261038} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4489 4492 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4834 4846 4900 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5533 5539 5626 5740 5800 5836 9849 9852 9882 9888 9918 9942 10014 10035 10056 10161 10200 10275 10293 10326 10662 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15030 15042 15060 15069 15165 15267 15300 15345 15384 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19117 19126 19261 19300 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19681 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4471 4546 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5356 5434 5548 5686 5875 9855 9867 9876 9891 9894 9906 9909 9912 9930 9972 10011 10026 10113 10119 10128 10239 10248 10308 10323 10341 10350 10443 10455 10482 10518 10530 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15105 15180 15249 15282 15306 15396 15477 15486 15489 15513 15522 15525 15549 15552 15642 15711 15744 15867 15984 18958 18964 18982 19021 19048 19060 19090 19138 19141 19150 19177 19234 19240 19291 19411 19516 19519 19531 19534 19546 19633 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 26722 27070 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34663 34726 34732 34741 34762 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 12100 PRESSURE: 263100 -380.359 -546.191 7.63537 -331.973 2.68205 -117.149 -194.513 6.62027 77.2494 GPRESSURE: 263100 -388.211 -500.842 25.5795 -432.069 15.6817 -101.484 -268.861 31.1994 122.832 PRESSAVG: 263100 -9.31069 -396.948 25.8446 -87.0399 -154.272 -272.303 -75.7318 -65.5613 36.8249 GPRESSAVG: 263100 -10.9158 -390.138 23.8963 -96.4016 -150.357 -278.125 -87.5866 -68.719 35.9298 ENERGY: 263100 2751.5520 12005.8587 6234.7747 250.3575 -122052.7634 2470.9611 728.9614 0.0000 30919.9622 -66690.3357 301.0940 -66474.9414 -66477.1439 300.7754 -100.1426 -83.2327 478526.5586 -42.2526 -41.7810 PRESSURE: 263150 211.759 43.7541 -29.0361 -225.555 -8.17391 183.477 -2.18597 132.286 -345.822 GPRESSURE: 263150 235.928 135.201 -0.931537 -292.196 39.0928 285.255 10.2888 33.428 -361.056 PRESSAVG: 263150 -6.88789 -16.2214 -12.2426 -72.7985 101.41 -3.89839 -198.037 -7.96364 -76.94 GPRESSAVG: 263150 -7.88097 -25.1871 -16.562 -74.0277 104.685 -3.79486 -198.68 4.84846 -77.8055 ENERGY: 263150 2761.1627 12137.5833 6213.3978 266.0846 -121892.7261 2241.1695 721.9861 0.0000 30894.0711 -66657.2709 300.8418 -66443.3338 -66440.5845 300.1502 -47.4123 -28.6784 477296.2844 5.8608 6.3327 TCL: membrane dimensions at step 12200: {16.416137105 -16.5638117908} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4834 4840 4843 4846 4900 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5533 5626 5740 5800 5836 9849 9852 9882 9888 9918 10014 10035 10056 10062 10161 10275 10293 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15030 15042 15060 15069 15165 15267 15300 15333 15345 15384 15408 15414 15435 15492 15555 15633 15693 15804 16086 16110 18949 18952 18979 19015 19018 19117 19126 19132 19261 19300 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19681 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4471 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5317 5356 5434 5548 5686 5875 9876 9891 9906 9909 9912 9930 9972 10011 10098 10113 10119 10128 10215 10239 10248 10308 10323 10335 10341 10350 10443 10482 10530 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 15039 15063 15066 15078 15180 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15642 15711 15744 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19411 19516 19519 19531 19546 19633 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 26722 27070 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34663 34690 34726 34732 34741 34762 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 12200 PRESSURE: 263200 -428.115 106.314 -103.152 -283.216 -338 289.266 141.261 -59.6977 408.634 GPRESSURE: 263200 -415.422 183.933 -40.9178 -369.011 -357.338 202.786 79.8147 -72.9966 508.871 PRESSAVG: 263200 -52.2312 114.987 -162.042 -256.995 -35.6279 87.7684 -14.6945 -97.1339 18.7005 GPRESSAVG: 263200 -53.2335 103.414 -154.32 -245.394 -36.2581 86.5812 -10.2617 -104.977 16.9458 ENERGY: 263200 2829.5196 12022.9512 6243.6132 258.4607 -121517.2402 1944.0808 742.3199 0.0000 30911.9761 -66564.3185 301.0162 -66350.1167 -66347.4106 300.3053 -119.1602 -87.9631 477306.6027 -23.0529 -24.1819 PRESSURE: 263250 -3.53917 295.222 264.139 136.631 -7.92373 202.212 99.531 -198.578 -128.87 GPRESSURE: 263250 57.4319 163.01 329.284 81.7153 65.2753 196.554 165.856 -118.185 -199.712 PRESSAVG: 263250 1.57014 121.422 10.2044 -173.116 -56.9325 274.631 77.7673 -135.821 -22.187 GPRESSAVG: 263250 -1.21071 118.172 7.7537 -166.221 -57.1633 272.4 77.9618 -130.194 -22.7826 ENERGY: 263250 2773.2415 12038.5533 6296.1247 251.5229 -121774.1673 2319.5420 728.2018 0.0000 30850.4513 -66516.5298 300.4171 -66302.3141 -66298.2970 300.3193 -46.7776 -25.6684 477363.9874 -25.8498 -27.0522 TCL: membrane dimensions at step 12300: {16.3796537602 -16.5897729872} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4489 4492 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4834 4840 4846 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5533 5626 5740 5836 9849 9852 9882 9888 9918 10014 10035 10056 10062 10161 10200 10275 10293 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15030 15042 15060 15069 15132 15165 15267 15300 15324 15345 15384 15408 15414 15435 15492 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19117 19126 19261 19300 19318 19360 19375 19390 19396 19486 19501 19525 19540 19681 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 36558 36669 TCL: Waters to push Down: 4429 4432 4459 4471 4528 4552 4585 4627 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5356 5434 5548 5686 5875 9876 9891 9894 9906 9909 9912 9930 9936 9972 10011 10065 10113 10119 10215 10239 10248 10308 10323 10335 10341 10350 10443 10482 10530 10563 10689 10698 10722 10770 10827 10860 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15105 15180 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15615 15642 15711 15744 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19333 19411 19516 19519 19531 19546 19633 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 27598 27850 30792 30813 30876 30882 30969 32717 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 12300 PRESSURE: 263300 -83.6665 60.5225 -67.0218 297.548 -86.0035 -128.421 -353.038 -251.447 222.574 GPRESSURE: 263300 10.7904 166.822 -49.6876 332.888 -127.826 -98.3332 -309.598 -194.108 276.259 PRESSAVG: 263300 -32.504 -69.9856 142.127 -21.0572 23.0693 266.637 -134.967 -32.0144 80.4799 GPRESSAVG: 263300 -35.2561 -62.3946 140.839 -28.5975 23.3961 267.165 -139.701 -27.0708 79.1494 ENERGY: 263300 2737.4625 12217.9986 6299.6170 251.5582 -121740.7660 2224.8759 713.4695 0.0000 30842.6409 -66453.1435 300.3410 -66237.3086 -66242.2809 300.7393 17.6348 53.0746 477765.1572 23.6817 22.4298 PRESSURE: 263350 -111.525 45.6559 42.6581 32.0151 -175.192 -209.128 -154.099 -203.235 166.315 GPRESSURE: 263350 -92.3057 -33.9562 128.981 84.1046 -148.962 -210.877 -240.745 -143.832 218.974 PRESSAVG: 263350 -5.05971 -79.6562 134.992 57.6508 0.511694 -65.4652 -157.925 -75.0765 -44.6662 GPRESSAVG: 263350 -9.38368 -85.1946 146.95 45.5311 -1.43248 -67.2592 -163.514 -68.9677 -40.8336 ENERGY: 263350 2870.9006 12019.5641 6317.2345 249.5254 -121840.8620 2282.5462 712.1331 0.0000 30890.8369 -66498.1211 300.8103 -66282.8169 -66286.3048 301.4188 -40.1340 -7.4313 478102.4470 -16.4048 -17.2166 LDB: TIME 379.72 LOAD: AVG 2.53739 MAX 2.69528 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.684321 LDB: TIME 379.722 LOAD: AVG 2.53739 MAX 2.58806 PROXIES: TOTAL 459 MAXPE 9 MAXPATCH 9 Refine 0.684321 TCL: membrane dimensions at step 12400: {16.4006620593 -16.5951452434} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4474 4489 4492 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4834 4840 4846 4900 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5533 5626 5740 5836 5905 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10275 10293 10326 10416 10662 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15030 15042 15060 15132 15165 15267 15300 15324 15345 15384 15393 15408 15414 15492 15555 15633 15693 15804 16200 18949 18952 18979 19015 19018 19117 19126 19261 19300 19318 19360 19375 19390 19396 19486 19501 19525 19540 19681 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 36669 TCL: Waters to push Down: 4429 4432 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5356 5434 5548 5686 5875 9876 9894 9906 9909 9912 9930 9936 9972 10011 10113 10119 10215 10239 10248 10287 10308 10323 10341 10350 10443 10482 10530 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14973 14994 14997 15003 15039 15063 15066 15078 15105 15180 15231 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15642 15711 15744 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19399 19411 19516 19519 19531 19546 19744 19759 19786 19807 19900 23281 24142 24979 25330 25393 26653 26722 27598 27850 30792 30813 30876 30882 30969 32717 32738 32801 32807 32810 32894 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 12400 PRESSURE: 263400 -382.679 273.01 -267.03 -147.373 229.32 -235.97 -31.9784 -320.71 -401.911 GPRESSURE: 263400 -316.379 283.058 -219.817 -188.485 265.024 -265.907 -30.1005 -319.627 -377.043 PRESSAVG: 263400 -13.9507 71.8203 -131.831 -137.939 -92.7241 137.649 -68.6661 52.6421 87.1837 GPRESSAVG: 263400 -13.6986 68.8975 -136.064 -133.778 -89.5062 143.496 -66.0459 36.1364 81.4208 ENERGY: 263400 2785.0651 12060.4773 6264.6091 257.9914 -121588.7422 2167.2049 687.2063 0.0000 30854.4408 -66511.7475 300.4559 -66297.3607 -66299.6523 300.7885 -185.0903 -142.7993 477772.8536 -6.4970 -7.2614 PRESSURE: 263450 -259.436 -215.502 -522.285 -387.127 -471.708 116.769 -239.246 209.18 -377.188 GPRESSURE: 263450 -110.935 -324.407 -412.998 -402.709 -475.87 55.2041 -141.461 205.601 -391.926 PRESSAVG: 263450 -26.1254 8.67335 -207.434 -329.248 -28.5736 87.2695 93.0558 82.4272 104.474 GPRESSAVG: 263450 -20.9408 8.19075 -212.038 -325.219 -21.4529 74.8875 94.6178 99.0962 100.321 ENERGY: 263450 2870.5194 12072.9392 6257.9686 266.8706 -121822.9149 2326.1753 699.9927 0.0000 30843.7448 -66484.7043 300.3518 -66272.6029 -66261.2540 300.5405 -369.4442 -326.2433 477040.7818 16.5918 19.3091 TCL: membrane dimensions at step 12500: {16.4237598478 -16.5847269598} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4474 4489 4492 4525 4534 4549 4573 4594 4633 4636 4648 4660 4669 4690 4726 4747 4768 4834 4840 4846 4900 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5533 5626 5740 5800 5836 5905 6043 9849 9852 9882 9888 9918 10035 10056 10161 10200 10275 10293 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15030 15042 15060 15132 15165 15267 15300 15324 15345 15384 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19117 19126 19132 19261 19300 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19681 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5356 5404 5434 5548 5686 5875 9867 9876 9891 9906 9909 9912 9930 9972 10011 10065 10113 10119 10128 10215 10239 10248 10308 10323 10341 10350 10443 10482 10518 10530 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15102 15180 15186 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15615 15642 15711 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19333 19399 19411 19519 19531 19546 19744 19759 19786 19798 19807 19900 23281 24142 24979 25330 25456 26653 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34663 34726 34732 34741 34762 34819 36567 36588 36657 36660 39802 TCL: Reassign waters to push at step: 12500 PRESSURE: 263500 -61.208 -374.519 166.308 -353.328 -321.41 197.438 343.767 -47.976 -128.244 GPRESSURE: 263500 -31.2068 -255.844 20.8754 -307.647 -318.929 99.2554 258.034 12.281 -194.919 PRESSAVG: 263500 -0.594849 -201.65 -125.61 -262.295 -15.0922 57.9051 151.545 -7.99056 -41.6152 GPRESSAVG: 263500 -6.68913 -204.915 -133.152 -265.122 -10.6829 62.8525 153.575 -18.596 -38.9069 TIMING: 263500 CPU: 373.639, 0.0283743/step Wall: 373.639, 0.0283743/step, 1.8798 hours remaining, 87676 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 263500 2777.5542 12138.9362 6308.8086 252.8980 -121892.5438 2334.2377 728.1379 0.0000 30812.0567 -66539.9145 300.0432 -66322.1856 -66331.6434 301.4790 -170.2873 -181.6848 476842.9009 -19.1008 -18.7596 PRESSURE: 263550 323.834 199.543 56.3117 428.738 -175.956 -221.028 -156.462 -316.297 210.667 GPRESSURE: 263550 295.995 243.578 178.514 288.006 -205.464 -245.153 22.785 -260.269 324.869 PRESSAVG: 263550 -17.3603 -207.056 23.3943 -58.8932 -2.24937 55.8891 -11.0647 -169.675 -81.613 GPRESSAVG: 263550 -12.2455 -205.192 25.3759 -57.2895 -11.0523 56.266 -11.5296 -163.427 -76.5107 ENERGY: 263550 2801.7361 12130.7542 6280.7263 237.1425 -122123.1252 2409.9899 729.4977 0.0000 30927.9721 -66605.3062 301.1720 -66389.9744 -66388.8384 301.8979 119.5150 138.4669 476090.1795 -33.7409 -33.2695 TCL: membrane dimensions at step 12600: {16.4482634487 -16.5868393072} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4489 4492 4498 4525 4534 4549 4573 4594 4633 4636 4648 4660 4669 4690 4726 4747 4768 4834 4840 4846 4900 4915 5029 5083 5173 5233 5284 5329 5407 5422 5449 5533 5626 5740 5836 5905 6043 9849 9852 9882 9888 9918 10035 10056 10062 10161 10200 10275 10293 10416 10662 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15030 15042 15060 15069 15132 15165 15267 15300 15324 15345 15384 15408 15414 15435 15492 15555 15633 15693 15804 16200 18949 18952 18979 19015 19018 19117 19126 19132 19261 19300 19318 19360 19375 19396 19486 19501 19510 19525 19540 19681 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5254 5317 5356 5404 5434 5548 5686 5809 5875 9876 9906 9909 9912 9930 9972 10011 10026 10065 10113 10119 10128 10239 10248 10308 10323 10335 10341 10350 10443 10482 10518 10530 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15102 15180 15186 15249 15282 15306 15327 15396 15477 15486 15489 15513 15522 15525 15549 15642 15711 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19399 19411 19519 19531 19546 19744 19759 19786 19798 19807 19900 23281 24142 24979 25330 25393 25456 26653 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36660 39802 TCL: Reassign waters to push at step: 12600 PRESSURE: 263600 -88.0946 -125.098 376.573 236.849 117.135 18.6536 -203.011 128.941 250.522 GPRESSURE: 263600 65.0605 -193.624 441.089 283.368 114.601 169.629 -329.899 -21.6257 231.832 PRESSAVG: 263600 -51.3774 -69.2536 302.499 214.766 54.9742 -65.6011 -146.358 -44.1579 -11.8395 GPRESSAVG: 263600 -44.1611 -62.2739 316.132 216.487 49.4228 -67.6109 -145.702 -43.7039 -14.1677 ENERGY: 263600 2733.4914 12063.3341 6253.9156 252.3309 -122007.1579 2434.9068 714.2241 0.0000 30929.5776 -66625.3774 301.1876 -66407.6703 -66416.1130 301.4521 93.1878 137.1645 477010.0026 -2.7476 -2.9687 PRESSURE: 263650 455.927 -117.5 262.592 65.5684 351.051 -36.016 -58.6376 -314.249 -50.2144 GPRESSURE: 263650 442.093 97.2858 274.855 162.575 362.944 -11.9151 -15.3646 -259.197 -44.9023 PRESSAVG: 263650 51.271 -88.0428 281.637 206.671 39.2146 32.6164 -217.458 -50.7553 16.7986 GPRESSAVG: 263650 44.2169 -87.728 264.639 206.625 42.3306 22.4424 -214.962 -47.1746 22.1066 ENERGY: 263650 2811.6104 12085.3940 6256.4178 253.4671 -121768.3072 2304.0280 727.4609 0.0000 30685.0150 -66644.9140 298.8061 -66428.5302 -66430.9226 300.3927 252.2545 253.3782 477767.5940 35.7614 36.2180 TCL: membrane dimensions at step 12700: {16.4997647498 -16.5910086857} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4474 4489 4525 4534 4573 4594 4633 4636 4648 4660 4669 4690 4726 4747 4768 4828 4834 4840 4846 4900 4915 5029 5080 5083 5173 5233 5284 5329 5407 5422 5449 5485 5533 5626 5740 5836 5905 6043 9852 9882 9888 9918 9942 10035 10056 10062 10077 10161 10200 10275 10293 10305 10416 10662 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15030 15042 15060 15069 15132 15165 15267 15300 15324 15333 15384 15408 15414 15492 15507 15555 15633 15693 15804 16200 18949 18952 18979 19015 19018 19114 19117 19126 19261 19300 19318 19360 19375 19396 19486 19501 19525 19540 19681 21124 25066 25207 30783 30894 30921 32708 32792 32819 34633 36558 36642 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4528 4546 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5317 5356 5434 5548 5686 5809 5875 9876 9891 9906 9909 9912 9930 9936 9972 10011 10026 10065 10113 10119 10239 10248 10308 10323 10341 10350 10443 10482 10518 10530 10563 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15078 15105 15180 15186 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15552 15615 15642 15711 15825 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19411 19477 19516 19519 19531 19546 19633 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 26653 26722 27070 27598 27850 30792 30813 30876 30882 30969 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36660 39802 TCL: Reassign waters to push at step: 12700 PRESSURE: 263700 -63.2086 350.647 30.3902 400.494 99.5283 156.217 335.941 -93.713 -239.116 GPRESSURE: 263700 9.88534 358.45 -83.2095 310.498 47.0314 53.8801 365.412 -158.401 -207.228 PRESSAVG: 263700 113.256 -36.5405 -20.2083 71.7797 -52.8829 141.549 -57.5157 -168.588 -4.44208 GPRESSAVG: 263700 121.509 -42.0174 -13.4151 62.8973 -59.8168 145.563 -50.0688 -173.36 -2.6121 ENERGY: 263700 2803.7170 12024.1522 6299.3545 260.5079 -121814.0736 2192.4357 727.9681 0.0000 30831.2083 -66674.7300 300.2297 -66461.3567 -66449.9586 299.7007 -67.5987 -50.1037 477703.7910 18.6435 19.6935 PRESSURE: 263750 447.723 260.968 -129.22 99.7622 -745.425 -3.08951 261.51 -16.3831 97.4004 GPRESSURE: 263750 403.804 302.167 -274.634 110.246 -569.21 88.5865 354.389 -3.26452 59.7478 PRESSAVG: 263750 -32.6257 12.9197 -382.609 -72.1805 -48.159 54.8455 31.2434 -91.5159 126.851 GPRESSAVG: 263750 -51.0811 8.63814 -379.481 -68.616 -31.4013 63.6812 28.1503 -96.8542 127.304 ENERGY: 263750 2872.7475 12043.6527 6275.9076 265.2422 -122030.2701 2406.2775 717.6280 0.0000 30870.0854 -66578.7291 300.6083 -66363.6636 -66360.6372 300.1593 -66.7672 -35.2193 477668.6094 15.3555 14.9404 TCL: membrane dimensions at step 12800: {16.5020911951 -16.5567364077} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4834 4840 4846 4900 4915 4975 5029 5080 5083 5173 5233 5284 5329 5407 5422 5449 5485 5533 5626 5740 5800 5836 5905 9852 9882 9888 9918 9942 10035 10047 10056 10062 10077 10161 10200 10275 10293 10416 10662 10671 10740 14871 14880 14889 14904 14910 14925 14979 14982 15027 15042 15060 15069 15165 15267 15300 15324 15333 15345 15384 15408 15414 15435 15492 15555 15633 15693 15804 16200 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19318 19360 19375 19396 19486 19501 19510 19525 19681 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5317 5356 5404 5434 5548 5686 5809 5875 9867 9876 9891 9906 9909 9912 9930 9936 9972 10011 10026 10065 10113 10119 10128 10239 10248 10308 10323 10335 10341 10350 10443 10482 10518 10530 10563 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15102 15105 15180 15249 15282 15306 15327 15396 15477 15486 15489 15513 15522 15525 15549 15552 15615 15711 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19333 19411 19477 19516 19519 19531 19546 19633 19705 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 25393 26653 26722 27070 27598 27850 30792 30813 30840 30876 30882 30969 32717 32738 32801 32807 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 39802 TCL: Reassign waters to push at step: 12800 PRESSURE: 263800 -443.286 2.38503 -615.783 -73.176 48.8962 -158.963 -448.604 167.126 -446.771 GPRESSURE: 263800 -316.528 15.3492 -585.849 -46.5651 -90.1509 -196.419 -272.995 258.519 -357.275 PRESSAVG: 263800 37.4701 34.101 -332.393 -120.425 19.9841 -163.894 6.89075 -15.0099 -8.31238 GPRESSAVG: 263800 46.5744 47.191 -334.129 -124.859 19.8681 -173.769 7.16517 -8.86251 -10.02 ENERGY: 263800 2828.6290 12069.9905 6280.5792 230.3306 -122109.1921 2234.6226 714.3403 0.0000 31133.4917 -66617.2083 303.1733 -66397.8444 -66408.1446 300.7147 -280.3868 -254.6513 477346.2081 16.3806 18.8075 PRESSURE: 263850 -78.5757 -91.1291 -15.8443 -173.869 -241.776 -33.1697 -89.3874 334.438 -180.668 GPRESSURE: 263850 -98.0415 -75.5996 -164.074 -185.696 -146.636 -41.6007 -100.897 404.106 -172.769 PRESSAVG: 263850 -17.2352 144.672 -186.978 63.1382 -58.2019 -228.146 -156.392 112.621 29.8456 GPRESSAVG: 263850 -15.7967 133.505 -189.4 61.5705 -56.6959 -218.426 -159.505 107.522 30.2038 ENERGY: 263850 2815.1366 12160.8410 6301.1360 246.6010 -122172.2073 2397.8065 726.0730 0.0000 30935.4918 -66589.1214 301.2452 -66371.2705 -66376.9939 301.3049 -167.0068 -139.1488 476267.4871 -15.1972 -14.0963 TCL: membrane dimensions at step 12900: {16.4846882864 -16.530181369} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4534 4573 4594 4633 4636 4660 4669 4690 4747 4768 4840 4846 4900 4915 5023 5029 5080 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5626 5740 5836 5905 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10275 10293 10326 10401 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15042 15060 15069 15132 15165 15267 15300 15324 15345 15384 15408 15414 15492 15555 15633 15693 15804 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19318 19360 19375 19396 19486 19501 19510 19525 19540 19681 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4921 4957 4966 5068 5092 5107 5194 5197 5224 5251 5254 5356 5404 5434 5548 5686 5875 9867 9876 9894 9906 9909 9912 9930 9936 9972 10011 10026 10065 10113 10119 10128 10215 10239 10248 10308 10323 10335 10341 10350 10443 10482 10518 10530 10563 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15105 15180 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15615 15711 15744 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19333 19411 19477 19516 19519 19531 19546 19633 19705 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 25393 26653 26722 27598 27850 30792 30813 30876 30882 30969 32717 32738 32801 32807 32810 32894 34603 34663 34690 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 39802 TCL: Reassign waters to push at step: 12900 PRESSURE: 263900 126.088 -175.083 207.813 -33.1321 -9.96448 -13.5923 -115.591 219.402 629.342 GPRESSURE: 263900 221.424 -207.901 228.118 -154.031 11.3498 6.28604 -143.521 186.288 611.923 PRESSAVG: 263900 -66.7154 -62.2411 35.1282 -58.4259 -50.0493 -264.57 -213.053 85.3442 9.90313 GPRESSAVG: 263900 -65.3526 -60.9712 32.9642 -60.0252 -47.272 -278.27 -225.721 80.8827 6.05311 ENERGY: 263900 2802.4959 12037.5260 6338.7515 251.4092 -122096.0173 2366.8521 726.9760 0.0000 31061.6068 -66510.3999 302.4733 -66296.6972 -66288.5857 300.8089 248.4886 281.5657 476109.7975 -35.6205 -35.5238 PRESSURE: 263950 -111.652 -209.816 -127.446 0.873562 502.954 47.2053 -84.4585 -287.523 -5.01687 GPRESSURE: 263950 -39.3756 -125.745 -148.126 81.2104 479.83 132.972 -92.2847 -329.018 22.8749 PRESSAVG: 263950 45.9906 -187.06 152.402 45.6243 68.541 51.5423 0.298101 -25.5604 -18.161 GPRESSAVG: 263950 50.1951 -197.656 145.24 59.3337 62.0412 59.8805 22.7909 -17.0532 -19.6556 ENERGY: 263950 2817.1903 12046.1311 6373.3307 260.4614 -122201.8848 2548.8202 726.6082 0.0000 30915.4743 -66513.8686 301.0503 -66295.3298 -66302.2248 301.1887 128.7617 154.4431 476570.9177 32.1235 30.8602 TCL: membrane dimensions at step 13000: {16.497720989 -16.5592937259} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4534 4573 4594 4633 4636 4660 4669 4690 4747 4768 4834 4840 4846 4915 5023 5029 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5626 5740 5836 6043 9849 9852 9882 9888 9918 9942 10035 10056 10062 10077 10161 10200 10275 10293 10326 10401 10416 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15060 15069 15132 15165 15267 15300 15324 15372 15384 15408 15414 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19117 19126 19132 19261 19300 19318 19360 19390 19396 19486 19501 19510 19525 19540 19681 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4552 4585 4627 4651 4654 4681 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5356 5404 5434 5548 5686 5875 9867 9876 9894 9906 9909 9912 9930 9936 9972 10011 10026 10065 10113 10119 10128 10215 10239 10248 10308 10323 10341 10350 10482 10518 10530 10551 10563 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15102 15105 15180 15249 15282 15306 15309 15327 15396 15477 15486 15489 15513 15522 15525 15549 15552 15615 15702 15711 15744 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19411 19477 19519 19531 19546 19633 19705 19744 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 25393 26653 26722 27070 27598 27850 28240 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34690 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 39802 TCL: Reassign waters to push at step: 13000 WRITING COORDINATES TO DCD FILE AT STEP 264000 WRITING COORDINATES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 264000 267.831 79.3194 -291.12 111.693 -176.499 140.455 111.565 3.76211 114.988 GPRESSURE: 264000 271.142 159.661 -307.94 -21.9337 -132.216 99.123 119.249 41.3373 105.413 PRESSAVG: 264000 -12.0268 -44.3398 -173.842 46.552 -78.7882 252.977 51.8974 -68.4179 -21.4325 GPRESSAVG: 264000 -14.3043 -36.3547 -170.009 39.3082 -84.0367 242.568 39.9801 -59.1648 -12.5927 TIMING: 264000 CPU: 387.311, 0.0273442/step Wall: 387.311, 0.0273442/step, 1.80775 hours remaining, 87893 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 264000 2768.4746 12117.6222 6310.4215 257.8694 -121900.3615 2040.5731 728.4895 0.0000 31007.8015 -66669.1096 301.9493 -66454.9651 -66447.2699 300.4931 68.7735 81.4462 476757.7356 -37.4158 -36.9779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 264000 PRESSURE: 264050 -332.49 138.112 -157.813 10.5273 95.0288 -52.763 96.3969 214.776 -307.344 GPRESSURE: 264050 -297.53 90.9691 -106.785 69.2531 185.386 -0.450655 70.8577 303.403 -330.222 PRESSAVG: 264050 -60.342 153.398 -353.853 113.701 -13.7258 -18.3895 81.6974 90.2766 43.5781 GPRESSAVG: 264050 -56.0006 146.634 -351.893 110.309 -6.05455 -15.6741 85.8864 83.4265 38.3086 ENERGY: 264050 2802.6995 12019.5731 6325.3099 269.8074 -121603.1862 2083.2949 725.9773 0.0000 30701.9530 -66674.5711 298.9710 -66459.7464 -66454.9894 300.0251 -181.6018 -147.4554 477304.1978 -10.1632 -7.9155 TCL: membrane dimensions at step 13100: {16.4649441503 -16.5656132574} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4489 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4834 4840 4846 4915 5023 5029 5083 5173 5233 5284 5329 5407 5422 5449 5533 5626 5740 5836 9852 9882 9888 9918 10035 10047 10056 10062 10077 10161 10200 10275 10293 10326 10401 10416 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15060 15069 15132 15165 15267 15300 15324 15372 15384 15408 15414 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19015 19018 19117 19126 19132 19261 19318 19360 19375 19396 19486 19501 19510 19525 19540 19681 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5404 5434 5548 5686 5767 5875 9867 9876 9906 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10215 10239 10248 10308 10323 10350 10482 10518 10530 10551 10563 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15105 15180 15249 15282 15306 15309 15327 15396 15477 15486 15489 15513 15522 15525 15549 15552 15615 15702 15711 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19399 19411 19477 19519 19531 19534 19546 19633 19705 19759 19786 19798 19807 19900 23281 24109 24142 24979 25330 25393 25456 26653 26722 27598 27850 28240 30792 30813 30876 30882 32717 32738 32807 32810 32894 34603 34663 34732 34741 34762 34780 34819 36567 36588 36657 39802 TCL: Reassign waters to push at step: 13100 PRESSURE: 264100 -487.734 124.719 69.979 -63.4555 -27.3547 357.961 -188.835 420.503 167.441 GPRESSURE: 264100 -478.87 183.695 66.4685 -213.347 4.62448 437.321 -210.682 439.516 235.091 PRESSAVG: 264100 -48.2154 73.2648 50.0574 -96.6669 -51.2096 -4.82434 1.96957 191.102 -95.4801 GPRESSAVG: 264100 -47.7403 78.5155 47.648 -93.9844 -44.9335 1.8206 1.53383 196.039 -104.381 ENERGY: 264100 2813.1027 12049.0847 6291.6131 231.9839 -121762.1450 2161.6824 727.2013 0.0000 30795.4544 -66692.0225 299.8815 -66476.0251 -66476.5541 300.0479 -115.8824 -79.7182 477457.6891 -64.9684 -65.6850 PRESSURE: 264150 63.8728 -15.5157 -150.824 -154.682 584.887 321.012 -296.387 321.496 -5.01907 GPRESSURE: 264150 179.253 57.9153 -109.562 -325.417 561.869 151.27 -169.133 214.371 34.0818 PRESSAVG: 264150 59.4083 33.4912 123.129 -139.023 -24.2253 227.44 -178.678 238.824 136.398 GPRESSAVG: 264150 53.0973 17.1269 115.797 -140.238 -22.7422 216.809 -172.916 238.978 135.826 ENERGY: 264150 2835.7386 12222.4150 6267.0605 249.2622 -122189.6856 2576.4852 736.9094 0.0000 30723.1074 -66578.7073 299.1770 -66361.2463 -66367.7881 300.8128 214.5804 258.4013 476317.5611 57.1935 55.3937 TCL: membrane dimensions at step 13200: {16.4672874154 -16.5734663946} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4474 4489 4498 4525 4534 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4834 4840 4846 4915 5023 5080 5083 5173 5233 5284 5329 5407 5410 5422 5449 5485 5533 5626 5740 5836 9852 9882 9888 9918 10035 10056 10062 10161 10200 10275 10293 10326 10347 10401 10416 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15042 15060 15132 15165 15267 15300 15324 15372 15384 15408 15414 15492 15507 15555 15693 15804 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19318 19360 19396 19486 19501 19510 19525 19540 19681 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5404 5434 5548 5686 5875 9867 9876 9906 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10215 10239 10248 10287 10308 10323 10335 10341 10350 10443 10482 10518 10530 10551 10563 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15186 15249 15282 15306 15327 15396 15477 15486 15489 15513 15522 15525 15549 15552 15615 15702 15711 15744 15867 15984 16116 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19267 19291 19333 19411 19477 19519 19531 19546 19633 19759 19786 19798 19807 19900 23281 24142 24979 25330 25456 26653 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 13200 PRESSURE: 264200 -322.5 -132.814 161.912 -172.825 -259.329 81.997 523.972 -136.276 -612.803 GPRESSURE: 264200 -253.661 -63.1294 175.983 -205.027 -320.176 117.214 536.673 -113.184 -524.306 PRESSAVG: 264200 -76.4724 69.7974 -81.6785 -55.5572 -0.0139941 109.9 12.0707 2.76877 -13.4806 GPRESSAVG: 264200 -72.71 82.9531 -75.1839 -55.0772 -5.07271 100.818 13.9314 6.12959 -11.2736 ENERGY: 264200 2833.4139 12236.4343 6338.1241 259.6877 -121998.5395 2177.8900 724.3956 0.0000 30838.5455 -66590.0484 300.3011 -66371.8954 -66377.9081 301.0025 -398.2104 -366.0476 476696.7699 -29.9890 -29.6854 PRESSURE: 264250 -411.895 82.2903 241.676 350.111 -487.09 244.029 710.892 -40.052 -153.304 GPRESSURE: 264250 -358.777 75.5568 260.811 479.74 -468.514 318.554 662.223 -172.694 -130.668 PRESSAVG: 264250 52.3791 -103.731 -30.1771 0.0680872 24.8412 300.717 439.117 10.9929 -74.0757 GPRESSAVG: 264250 61.9832 -98.7537 -38.5604 4.3225 22.497 312.49 429.069 17.9529 -79.0593 ENERGY: 264250 2905.1368 12078.2987 6291.9097 239.4070 -122255.3025 2364.1063 729.4208 0.0000 30989.4948 -66657.5284 301.7711 -66442.9885 -66437.3001 301.0506 -350.7630 -319.3195 476481.7581 1.0482 1.8070 TCL: membrane dimensions at step 13300: {16.4349280203 -16.5433618284} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4474 4489 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4834 4840 4846 4915 5023 5080 5083 5173 5233 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5740 5836 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10236 10245 10275 10293 10326 10401 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15042 15060 15132 15165 15300 15324 15372 15384 15408 15414 15492 15507 15555 15693 15804 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19318 19360 19396 19486 19501 19510 19525 19540 19681 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4552 4585 4627 4651 4654 4717 4738 4744 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5434 5548 5686 5875 9855 9876 9891 9906 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10215 10239 10248 10308 10323 10341 10350 10443 10482 10518 10530 10551 10563 10698 10722 10770 10917 14886 14913 14916 14919 14931 14949 14994 15039 15063 15066 15078 15102 15180 15186 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15615 15702 15711 15744 15867 15984 16116 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19411 19477 19519 19531 19546 19633 19744 19759 19786 19798 19807 19900 23281 24142 24979 25330 26653 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36615 36657 36660 39802 TCL: Reassign waters to push at step: 13300 PRESSURE: 264300 -507.309 201.216 89.8564 545.881 -334.322 56.7191 109.958 87.0939 -55.7314 GPRESSURE: 264300 -434.367 89.1022 100.877 438.131 -347.074 -84.518 107.325 -106.811 -49.0562 PRESSAVG: 264300 14.7031 43.144 55.131 396.536 70.4076 -30.1608 360.675 -124.009 -3.79666 GPRESSAVG: 264300 6.74457 44.1551 58.0216 385.929 76.3554 -36.6228 371.521 -140.817 2.60657 ENERGY: 264300 2769.6302 12017.6991 6391.9711 243.5880 -121810.0762 2161.1782 717.6871 0.0000 30818.8735 -66689.4490 300.1096 -66475.3959 -66467.7675 300.4400 -299.1210 -276.8326 477370.2416 27.1047 28.5688 PRESSURE: 264350 -174.532 110.539 445.356 164.44 -152.604 -123.13 -106.995 -55.9314 424.814 GPRESSURE: 264350 -140.522 54.3073 374.25 147.252 -81.4068 38.6641 -24.5551 51.0111 371.161 PRESSAVG: 264350 -105.491 -66.6315 242.391 138.103 -51.9131 23.3824 -33.7997 152.727 17.4292 GPRESSAVG: 264350 -103.818 -74.9832 247.789 141.86 -60.1823 29.9327 -48.7228 152.854 21.4096 ENERGY: 264350 2776.6264 12126.0902 6356.4419 250.9591 -121964.7859 2247.7302 708.3843 0.0000 30932.1214 -66566.4324 301.2124 -66352.5278 -66348.1671 301.0395 32.5591 49.7439 476459.1721 -46.6582 -47.5302 TCL: membrane dimensions at step 13400: {16.4503464529 -16.4796747956} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4474 4489 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4834 4840 4846 4915 4975 5023 5083 5173 5233 5284 5329 5407 5410 5422 5449 5491 5533 5626 5740 5836 9849 9852 9882 9888 9918 10035 10056 10077 10161 10200 10236 10275 10293 10326 10401 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15060 15132 15165 15267 15300 15324 15372 15408 15414 15492 15507 15555 15693 15804 16110 18949 18952 18979 18991 19015 19018 19114 19117 19126 19132 19261 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19681 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4471 4528 4552 4585 4627 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5404 5434 5548 5686 5875 9876 9891 9906 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10215 10239 10248 10287 10308 10323 10341 10350 10443 10482 10518 10530 10551 10563 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15180 15186 15249 15282 15306 15327 15396 15486 15489 15513 15522 15525 15549 15552 15612 15702 15711 15744 15849 15867 15984 16116 18958 18964 18982 19021 19048 19060 19090 19141 19147 19150 19177 19234 19240 19291 19333 19411 19477 19516 19519 19531 19546 19633 19744 19759 19786 19798 19807 19900 23281 24142 24979 25330 26653 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34690 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 39802 TCL: Reassign waters to push at step: 13400 PRESSURE: 264400 -87.3997 176.007 246.834 102.903 37.8723 261.076 -293.944 94.5963 359.946 GPRESSURE: 264400 -106.815 113.719 275.143 228.14 147.668 127.642 -316.763 115.768 335.262 PRESSAVG: 264400 -36.3663 -63.0961 427.727 -158.589 -95.5597 278.83 -218.775 182.773 41.9632 GPRESSAVG: 264400 -34.11 -65.3781 415.225 -153.444 -90.2827 284.701 -213.184 186.532 37.0155 ENERGY: 264400 2756.3016 11934.5506 6354.8832 265.4217 -121633.3764 2195.1167 726.1580 0.0000 30915.1607 -66485.7839 301.0472 -66274.1632 -66262.3262 301.1136 103.4729 125.3717 477164.6448 -29.9876 -29.1257 PRESSURE: 264450 339.9 -92.2907 26.0029 79.3687 -4.03118 483.454 -29.2723 435.752 -758.644 GPRESSURE: 264450 336.216 -22.2548 -89.9624 -45.0017 -17.349 452.295 -12.3343 348.922 -661.649 PRESSAVG: 264450 -31.3298 -85.847 140.305 -59.5216 -60.7553 287.205 -161.649 204.192 24.76 GPRESSAVG: 264450 -38.4311 -80.1387 137.75 -69.1177 -59.1875 287.94 -168.879 205.768 25.3885 ENERGY: 264450 2788.4558 12147.9279 6337.9252 264.4740 -121888.8805 2320.9937 719.9477 0.0000 30982.7526 -66326.4036 301.7054 -66106.7941 -66123.3007 301.6589 -140.9251 -114.2608 476152.0393 -22.4417 -24.0767 TCL: membrane dimensions at step 13500: {16.4614934304 -16.4702233895} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4534 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4834 4840 4846 4915 4975 5023 5080 5083 5173 5233 5275 5284 5329 5407 5410 5422 5449 5491 5533 5626 5740 5836 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10236 10275 10293 10347 10401 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15042 15060 15132 15165 15267 15300 15324 15372 15408 15414 15492 15507 15555 15633 15693 15804 16110 16200 18949 18952 18979 19015 19018 19117 19126 19132 19261 19318 19360 19375 19396 19486 19501 19510 19525 19540 19681 21124 22450 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 36558 36669 TCL: Waters to push Down: 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5254 5317 5356 5434 5548 5686 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10215 10239 10248 10287 10308 10323 10335 10341 10350 10443 10482 10518 10530 10551 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 15039 15063 15066 15078 15180 15186 15249 15282 15327 15396 15486 15489 15513 15522 15549 15552 15702 15711 15744 15849 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19147 19150 19177 19195 19234 19240 19291 19333 19399 19411 19477 19516 19519 19531 19546 19633 19705 19759 19786 19798 19807 19900 23281 24142 24979 25330 25393 26653 27598 27850 30792 30813 30876 30882 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 13500 PRESSURE: 264500 -491.814 -151.321 -539.251 264.385 -272.085 85.0308 42.358 -10.9313 203.724 GPRESSURE: 264500 -473.834 -118.131 -634.379 203.686 -92.3975 121.678 56.7791 -7.45513 87.2214 PRESSAVG: 264500 -40.0723 -115.259 -225.428 193.311 48.7444 86.7836 74.1638 41.5147 -45.1018 GPRESSAVG: 264500 -38.464 -127.192 -229.207 197.627 51.0621 77.5522 82.6329 40.594 -47.2077 TIMING: 264500 CPU: 401.026, 0.0274309/step Wall: 401.026, 0.0274309/step, 1.80968 hours remaining, 87662 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 264500 2845.4853 12096.1744 6331.6825 273.1581 -121900.3698 2222.6099 751.3502 0.0000 30992.6209 -66387.2886 301.8015 -66170.3766 -66175.2937 301.9272 -186.7248 -159.6701 476699.9460 -12.1432 -11.5365 PRESSURE: 264550 207.32 210.164 -623.553 325.176 -721.116 -139.312 -173.764 -387.357 38.4196 GPRESSURE: 264550 242.361 301.286 -664.836 360.378 -640.609 -88.1886 -123.992 -324.914 7.34763 PRESSAVG: 264550 38.3057 -137.968 -420.534 174.583 -0.998897 -58.4513 143.208 -270.264 -23.3888 GPRESSAVG: 264550 30.728 -122.757 -415.401 178.19 0.107885 -60.1749 140.482 -253.018 -18.0666 ENERGY: 264550 2830.2570 11967.2095 6310.4043 268.9227 -121735.1442 2390.0443 744.6374 0.0000 30881.7585 -66341.9103 300.7219 -66129.5402 -66114.8849 301.5442 -158.4587 -130.3002 476718.7340 4.6393 4.2564 TCL: membrane dimensions at step 13600: {16.4428535786 -16.4529076866} TCL: Waters to push Up: 4435 4438 4453 4456 4465 4474 4489 4498 4525 4534 4573 4594 4633 4636 4648 4660 4669 4690 4726 4747 4768 4834 4840 4846 4900 4915 4975 5023 5080 5083 5170 5173 5233 5275 5284 5329 5407 5410 5422 5449 5491 5533 5539 5626 5740 5836 9849 9852 9882 9888 9918 9942 10035 10056 10062 10077 10161 10200 10245 10275 10293 10347 10401 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15030 15042 15060 15132 15165 15267 15300 15324 15372 15408 15414 15492 15507 15555 15633 15693 15804 16110 16143 18949 18952 18979 18991 19015 19018 19114 19117 19126 19132 19261 19318 19360 19375 19390 19396 19486 19501 19525 19681 21124 22450 25066 25207 30783 30867 30894 30921 32708 32792 32819 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5254 5317 5356 5434 5548 5686 5875 9855 9867 9876 9894 9903 9906 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10239 10248 10287 10308 10323 10335 10350 10443 10482 10518 10530 10551 10563 10587 10689 10698 10722 10770 10827 10917 14886 14916 14919 14931 14949 14994 15003 15039 15063 15066 15078 15105 15180 15186 15249 15282 15327 15396 15477 15486 15489 15513 15522 15549 15552 15702 15711 15744 15849 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19411 19477 19516 19519 19531 19546 19633 19759 19786 19798 19807 19900 23281 24142 24979 25330 25393 26653 27598 27850 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 39802 TCL: Reassign waters to push at step: 13600 PRESSURE: 264600 -16.8019 126.516 -330.936 1.74557 -338.682 143.492 -291.156 -6.86704 -38.1204 GPRESSURE: 264600 90.435 207.239 -283.825 -78.5828 -427.556 103.793 -260.239 -11.642 -22.043 PRESSAVG: 264600 -14.3451 -55.4963 -138.582 -44.2587 -45.7458 -39.9933 55.0038 -268.795 -74.9706 GPRESSAVG: 264600 -9.36887 -66.5249 -143.23 -46.8908 -47.7082 -36.5132 68.7325 -274.682 -74.1923 ENERGY: 264600 2840.9249 12070.7300 6364.0799 259.7811 -122079.8015 2339.1404 714.7234 0.0000 30982.7136 -66507.7082 301.7050 -66291.6876 -66292.2513 301.8700 -131.2013 -119.7213 476113.0407 -45.0205 -43.7564 PRESSURE: 264650 43.8586 374.059 6.61805 185.607 206.259 -137.831 -52.5374 53.3788 248.151 GPRESSURE: 264650 166.859 354.697 135.158 214.356 212.781 -91.3536 -27.9978 65.4528 189.713 PRESSAVG: 264650 -29.9668 72.0766 30.5742 -98.1585 -69.8136 24.2585 -35.9439 74.2065 -34.5181 GPRESSAVG: 264650 -30.0926 76.8523 39.915 -95.3943 -67.8161 21.0251 -45.6544 73.8555 -41.0988 ENERGY: 264650 2822.3475 12010.7535 6300.1600 241.8500 -121932.9570 2451.6595 711.7157 0.0000 30969.5833 -66424.8875 301.5772 -66208.6495 -66209.0143 301.9253 166.0893 189.7845 476463.3083 -44.7662 -46.3359 TCL: membrane dimensions at step 13700: {16.412862025 -16.4761361562} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4648 4660 4663 4669 4690 4726 4747 4768 4834 4840 4846 4915 4975 5023 5083 5173 5233 5275 5284 5329 5407 5410 5422 5449 5491 5533 5626 5740 5836 9849 9852 9882 9888 9918 10035 10047 10056 10062 10077 10161 10200 10236 10245 10275 10293 10347 10416 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14946 14979 14982 15027 15030 15042 15060 15069 15132 15165 15267 15300 15372 15408 15414 15492 15507 15555 15633 15693 15804 16110 16143 16200 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19318 19360 19390 19396 19486 19501 19510 19525 19681 21124 22450 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4471 4528 4585 4651 4654 4717 4738 4771 4777 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5254 5317 5356 5404 5434 5548 5686 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10215 10239 10248 10287 10308 10323 10335 10350 10443 10482 10518 10530 10551 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 15003 15039 15063 15078 15180 15186 15249 15282 15327 15396 15477 15486 15489 15522 15549 15552 15615 15711 15744 15849 15867 15984 18958 18964 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19411 19477 19516 19519 19531 19534 19546 19633 19759 19786 19798 19807 19900 19933 23281 24142 24979 25330 25393 26653 27598 27850 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 36744 39802 TCL: Reassign waters to push at step: 13700 PRESSURE: 264700 187.754 -13.015 -182.685 -203.63 466.798 96.8038 -20.1901 213.615 178.273 GPRESSURE: 264700 183.453 -234.647 -190.07 -166.651 472.724 143.346 -30.1588 152.154 222.138 PRESSAVG: 264700 -21.081 174.19 -45.8456 -24.0567 68.2361 30.7552 -50.3887 238.349 43.332 GPRESSAVG: 264700 -21.4098 167.543 -56.6729 -34.2604 66.2853 31.5105 -34.1624 249.086 41.2229 ENERGY: 264700 2782.8448 12047.6358 6332.5258 274.6127 -121641.4707 2170.3016 699.3132 0.0000 30981.2388 -66352.9981 301.6907 -66132.9602 -66147.9447 301.4433 277.6081 292.7720 476451.7208 30.1624 28.6995 PRESSURE: 264750 230.88 -21.5625 -11.3781 156.613 617.19 149.994 496.382 165.142 -218.776 GPRESSURE: 264750 319.978 50.0644 2.33472 185.245 514.324 32.3973 439.916 119.712 -165.538 PRESSAVG: 264750 2.57258 74.0017 -250.05 80.8156 -36.9167 -14.0868 104.196 76.4579 -17.9927 GPRESSAVG: 264750 -3.42497 91.8282 -254.073 67.8186 -44.0037 -29.3047 95.2128 74.6375 -6.30175 ENERGY: 264750 2769.5595 12160.7986 6322.5576 255.8786 -121817.2052 2254.7630 726.5833 0.0000 30859.5615 -66467.5030 300.5058 -66247.8768 -66258.4356 301.3302 209.7646 222.9211 476602.2308 -17.4456 -17.9101 TCL: membrane dimensions at step 13800: {16.4508905999 -16.4726893382} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4498 4525 4534 4573 4594 4633 4636 4648 4660 4663 4669 4690 4726 4747 4768 4834 4846 4915 4975 5023 5083 5173 5233 5275 5284 5329 5407 5410 5422 5449 5491 5533 5626 5740 5836 5905 9849 9852 9882 9888 9918 9942 10035 10062 10077 10161 10200 10236 10245 10275 10293 10347 10416 10671 10737 10740 10797 14871 14874 14880 14889 14904 14910 14925 14946 14979 14982 15027 15042 15060 15165 15267 15300 15372 15408 15414 15492 15555 15633 15693 15804 16110 16143 16200 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19264 19318 19360 19375 19390 19396 19486 19501 19510 19525 19681 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5254 5356 5404 5434 5548 5686 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10215 10239 10248 10287 10308 10323 10335 10341 10350 10443 10482 10518 10530 10551 10560 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15105 15180 15186 15249 15282 15327 15396 15477 15486 15489 15522 15549 15552 15615 15711 15744 15867 15984 16116 18958 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19411 19477 19519 19531 19534 19546 19633 19759 19786 19798 19807 19900 19933 23281 24142 24979 25330 25393 26653 27598 27850 30792 30813 30876 30882 32738 32801 32807 32810 32894 34663 34726 34732 34741 34762 34780 34819 36567 36588 36615 36657 36660 36744 39802 TCL: Reassign waters to push at step: 13800 PRESSURE: 264800 77.8285 -391.64 -149.248 -127.311 -477.443 -322.081 209.221 -295.393 -121.78 GPRESSURE: 264800 142.38 -446.691 -119.152 -119.426 -447.233 -238.013 361.498 -131.924 -137.708 PRESSAVG: 264800 -18.8457 -155.489 -222.047 82.0119 -62.4514 42.6222 241.569 26.1603 79.3409 GPRESSAVG: 264800 -10.9791 -172.537 -215.051 96.0707 -56.6854 48.2407 239.024 27.7297 71.1418 ENERGY: 264800 2803.0583 12016.4576 6380.2973 239.3190 -121540.0157 1995.9982 727.5318 0.0000 30893.4622 -66483.8913 300.8359 -66268.9918 -66263.6928 300.5599 -173.7980 -147.5202 477742.0867 -0.6521 1.1591 PRESSURE: 264850 242.566 -96.4249 -141.534 34.4774 -485.3 -478.344 45.0127 -276.412 -382.937 GPRESSURE: 264850 179.536 -66.6219 -130.519 132.838 -459.859 -525.889 -120.258 -357.738 -297.898 PRESSAVG: 264850 -15.6985 -281.648 -24.1184 -63.4695 -12.9745 -261.474 234.808 -144.801 17.6788 GPRESSAVG: 264850 -18.1524 -282.613 -30.2583 -47.607 -11.6335 -259.958 222.073 -147.344 17.637 ENERGY: 264850 2816.2173 12028.0296 6303.5698 265.8114 -121617.2488 2134.2741 705.6206 0.0000 30763.8407 -66599.8853 299.5737 -66383.1440 -66386.9298 300.1890 -208.5570 -192.7404 477493.1786 -3.6648 -4.0497 TCL: membrane dimensions at step 13900: {16.4723275471 -16.4842862464} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4648 4660 4663 4669 4690 4726 4747 4768 4840 4846 4900 4915 4975 5023 5083 5173 5233 5275 5284 5329 5407 5410 5422 5449 5491 5533 5626 5740 5836 5905 9849 9852 9882 9888 9918 10035 10047 10062 10161 10200 10236 10245 10275 10293 10347 10401 10416 10671 10737 10740 10797 14871 14874 14880 14889 14904 14910 14925 14946 14982 15027 15042 15060 15132 15165 15267 15300 15372 15384 15408 15414 15492 15555 15633 15693 15804 16110 16143 16200 18949 18952 18979 19015 19018 19117 19126 19132 19261 19264 19318 19360 19375 19396 19486 19501 19510 19525 19681 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 36558 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5356 5404 5434 5548 5686 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10215 10239 10248 10266 10287 10308 10323 10335 10341 10350 10443 10482 10518 10530 10551 10563 10587 10689 10698 10722 10770 10827 10890 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15105 15180 15186 15249 15282 15306 15327 15396 15420 15477 15486 15489 15522 15549 15552 15615 15711 15744 15867 15984 16116 18958 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19399 19411 19519 19531 19534 19546 19633 19759 19786 19798 19807 19900 19933 23281 24142 24382 24979 25330 25393 26653 27070 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 36744 39331 39802 TCL: Reassign waters to push at step: 13900 PRESSURE: 264900 165.574 -184.949 -21.4491 -284.449 194.723 -15.9983 -142.841 163.344 -208.851 GPRESSURE: 264900 282.535 -86.8984 17.6607 -384.034 227.032 -133.782 -180.926 69.473 -276.857 PRESSAVG: 264900 62.027 -133.891 -80.5811 -108.153 54.7897 -259.89 -23.1525 -75.7176 -29.9059 GPRESSAVG: 264900 67.371 -127.873 -71.609 -112.699 52.4494 -264.836 -22.7641 -79.5848 -35.3111 ENERGY: 264900 2799.8782 11988.3699 6314.6967 247.7881 -121892.3121 2309.3555 722.6105 0.0000 30977.6072 -66532.0060 301.6553 -66317.1652 -66315.3709 300.9380 50.4820 77.5699 477717.8290 28.9703 28.1698 PRESSURE: 264950 -197.876 472.741 204.018 111.938 -270.213 17.2944 -363.969 -48.2496 -149.907 GPRESSURE: 264950 -211.602 350.999 281.943 -11.2023 -290.299 -42.2853 -164.03 16.5138 -72.3891 PRESSAVG: 264950 8.02855 27.4932 239.049 -174.544 -47.6685 -87.7767 -121.665 -9.72628 -19.1424 GPRESSAVG: 264950 -1.36283 23.7993 232.766 -188.496 -44.1005 -90.0304 -112.999 -6.48328 -13.9702 ENERGY: 264950 2767.8635 12014.8339 6302.9503 245.3863 -121583.9403 2067.7781 732.5384 0.0000 30950.0080 -66502.5818 301.3865 -66286.5864 -66289.6636 301.1367 -205.9990 -191.4300 477521.5011 -19.5941 -19.8112 TCL: membrane dimensions at step 14000: {16.4690501155 -16.4233919023} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4840 4846 4900 4915 4975 5023 5083 5173 5233 5284 5329 5407 5422 5449 5491 5533 5539 5626 5740 5800 5836 5905 9849 9852 9882 9888 9918 9942 10035 10062 10161 10200 10236 10242 10245 10275 10293 10347 10416 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14946 14982 15027 15042 15060 15132 15165 15267 15300 15324 15408 15414 15492 15555 15693 15804 16110 16143 16200 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19318 19360 19375 19396 19486 19501 19510 19525 19540 19681 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5254 5356 5404 5434 5548 5686 5875 9855 9861 9876 9894 9906 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10287 10308 10323 10335 10341 10350 10443 10482 10518 10530 10551 10563 10587 10689 10698 10722 10770 10827 10860 10890 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15105 15180 15186 15249 15282 15306 15327 15396 15420 15477 15486 15489 15522 15549 15552 15615 15702 15711 15744 15849 15867 15984 16116 18958 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19411 19477 19519 19531 19546 19633 19759 19786 19798 19807 19900 19933 23281 24142 24979 25330 25393 25456 26653 27070 27598 27850 30792 30813 30876 30882 32717 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 36744 39331 39802 TCL: Reassign waters to push at step: 14000 PRESSURE: 265000 -463.971 512.553 244.041 336.192 145.81 -170.406 -19.9709 -136.943 616.179 GPRESSURE: 265000 -464.982 516.707 248.323 440.581 98.3036 -75.6844 -4.95997 -300.855 655.128 PRESSAVG: 265000 -58.1768 250.113 250.675 -50.0139 42.0236 134.31 -198.016 87.3365 -13.0562 GPRESSAVG: 265000 -52.1181 257.116 251.287 -49.9724 40.6813 149.993 -193.05 73.4614 -18.2561 TIMING: 265000 CPU: 414.849, 0.0276453/step Wall: 414.849, 0.0276453/step, 1.81998 hours remaining, 87757 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 265000 2808.8317 12074.2783 6285.5249 254.7702 -121811.5376 2338.9072 726.8434 0.0000 30819.2182 -66503.1638 300.1129 -66289.1592 -66285.1973 301.4063 99.3392 96.1500 476477.8205 -9.7365 -9.8977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 WRITING COORDINATES TO DCD FILE AT STEP 265000 WRITING COORDINATES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 265050 -372.773 -26.3384 -164.007 124.024 118.199 -57.9785 73.5609 59.9158 -112.752 GPRESSURE: 265050 -513.472 -46.9631 -198.01 97.6647 233.371 -99.3041 1.24519 30.7611 5.15079 PRESSAVG: 265050 0.117313 190.944 11.8511 188.233 -24.5044 -126.805 4.33115 -57.5433 47.1448 GPRESSAVG: 265050 -6.14119 189.825 4.47933 184.043 -27.4823 -134.974 -4.66094 -51.4399 56.1322 ENERGY: 265050 2765.0592 11889.5422 6337.8895 247.2232 -121573.6062 2165.1493 716.1652 0.0000 30985.5768 -66467.0007 301.7329 -66253.8630 -66245.3206 301.4041 -122.4419 -91.6503 476828.9246 7.5859 7.5029 TCL: membrane dimensions at step 14100: {16.525408011 -16.4499007016} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4834 4840 4846 4915 4975 5023 5173 5233 5284 5329 5407 5422 5449 5491 5533 5539 5626 5800 5836 5905 9849 9852 9882 9888 9918 10035 10056 10062 10161 10200 10236 10245 10275 10293 10347 10416 10671 10737 10740 10797 14871 14874 14880 14889 14904 14910 14925 14946 14982 15027 15042 15060 15132 15267 15300 15324 15372 15408 15414 15492 15555 15633 15693 15804 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19390 19396 19486 19501 19510 19540 19681 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5254 5356 5404 5434 5548 5686 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10119 10128 10215 10239 10248 10287 10308 10323 10335 10350 10443 10482 10518 10530 10551 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15180 15186 15249 15282 15306 15327 15396 15420 15486 15489 15522 15549 15552 15615 15702 15711 15744 15849 15867 15909 15984 18958 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19333 19411 19477 19519 19531 19546 19633 19744 19759 19786 19798 19807 19900 19933 24142 24382 24907 24979 25330 25456 26653 27070 27484 27598 27850 30792 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36660 36744 39331 39802 TCL: Reassign waters to push at step: 14100 PRESSURE: 265100 -140.984 -140.363 -273.653 184.184 -599.416 43.8649 29.1632 88.5352 -384.487 GPRESSURE: 265100 -128.847 -111.634 -287.529 231.281 -524.534 51.7528 91.9425 52.7132 -425.745 PRESSAVG: 265100 -31.233 -79.0165 -159.28 198.544 31.1769 -36.1956 172.273 116.733 11.0155 GPRESSAVG: 265100 -30.047 -74.7441 -148.937 186.929 31.1367 -40.3952 171.753 108.86 8.19434 ENERGY: 265100 2802.9213 12049.1107 6381.8213 242.4145 -121650.9512 2158.4767 725.3709 0.0000 30764.4924 -66526.3435 299.5800 -66306.9615 -66321.9347 300.4491 -374.9626 -359.7087 476931.8577 3.6531 3.0947 PRESSURE: 265150 122.688 115.198 -176.189 78.8771 -36.7435 -213.286 38.66 -574.439 -156.22 GPRESSURE: 265150 311.955 26.0736 -216.181 142.613 -16.2946 -90.3606 -7.76303 -565.725 -293.474 PRESSAVG: 265150 30.0876 -36.3187 -71.6214 136.113 52.2976 31.9801 156.585 -100.14 -29.2561 GPRESSAVG: 265150 36.6789 -42.8626 -80.2035 153.084 51.2146 46.4973 159.265 -104.851 -38.2228 ENERGY: 265150 2804.3198 12095.2285 6284.5240 245.9973 -121692.9400 2024.3001 716.2890 0.0000 30946.6234 -66575.6578 301.3536 -66360.1614 -66362.1707 300.8157 -23.4250 0.7288 476746.2085 17.7097 16.5569 TCL: membrane dimensions at step 14200: {16.5440220428 -16.4321735508} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4648 4660 4663 4669 4690 4726 4747 4768 4834 4840 4846 4915 4975 5023 5173 5233 5275 5284 5329 5407 5410 5422 5449 5485 5491 5533 5539 5626 5800 5836 5905 9849 9852 9882 9888 9918 10035 10056 10062 10161 10200 10236 10245 10275 10293 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15132 15267 15324 15372 15408 15414 15492 15507 15555 15633 15693 15804 16110 16143 16200 18949 18952 18979 19015 19018 19114 19117 19126 19132 19264 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19681 21124 25066 25207 30783 30867 30894 30921 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5254 5317 5356 5404 5434 5548 5686 5809 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10113 10119 10128 10215 10239 10248 10308 10323 10335 10341 10350 10443 10482 10518 10551 10563 10689 10698 10722 10770 10860 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15105 15180 15186 15249 15282 15306 15327 15396 15420 15486 15489 15522 15549 15552 15702 15711 15744 15849 15867 15984 18958 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19333 19411 19519 19546 19633 19759 19786 19798 19807 19900 19933 24142 24382 24907 24979 25330 25456 26653 27598 27850 30792 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36660 36744 39331 39802 TCL: Reassign waters to push at step: 14200 PRESSURE: 265200 -10.0526 337.218 -244.891 87.3521 -2.68507 24.6987 -450.556 -517.273 539.045 GPRESSURE: 265200 68.7615 452.813 -346.762 -66.2085 -4.03515 87.7094 -517.801 -385.05 547.921 PRESSAVG: 265200 26.6956 51.3075 -91.544 -97.0169 -153.081 148.082 -86.9161 -347.065 -17.4195 GPRESSAVG: 265200 23.1891 41.8194 -95.5933 -99.4261 -149.755 141.388 -91.0772 -345.868 -11.4942 ENERGY: 265200 2793.5330 12007.6501 6331.5439 252.1933 -121358.0972 2061.8734 728.2309 0.0000 30731.5782 -66451.4944 299.2595 -66240.9503 -66226.5879 300.7572 175.4359 204.2156 477230.7287 -47.9350 -46.0202 PRESSURE: 265250 39.3283 14.9863 -115.682 -169.691 -289.458 52.0039 -383.529 55.1106 -306.127 GPRESSURE: 265250 10.5909 120.525 25.422 -132.837 -174.408 84.2888 -466.272 -14.8219 -318.389 PRESSAVG: 265250 19.0824 171.304 -173.48 -61.8313 90.4058 69.8633 -466.248 -177.5 82.0069 GPRESSAVG: 265250 16.9179 167.27 -169.392 -67.8147 90.5588 68.377 -465.068 -174.5 83.3393 ENERGY: 265250 2824.5211 11943.1759 6286.0979 241.7448 -121619.5365 2129.0017 739.4475 0.0000 30994.2035 -66461.3443 301.8169 -66246.2467 -66249.1531 300.2181 -185.4187 -160.7355 476561.0405 63.8317 63.6053 TCL: membrane dimensions at step 14300: {16.5306403551 -16.4074549575} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4648 4660 4663 4669 4690 4726 4747 4768 4834 4840 4846 4915 4975 5023 5173 5233 5275 5281 5284 5329 5407 5422 5449 5491 5533 5539 5626 5800 5836 5905 9849 9852 9882 9918 10035 10056 10062 10161 10200 10236 10245 10275 10293 10416 10671 10737 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15132 15267 15291 15324 15372 15408 15414 15492 15507 15555 15633 15693 15804 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19681 21124 25066 25207 30783 30858 30867 30894 30921 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4552 4585 4591 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5254 5356 5404 5434 5548 5686 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10119 10128 10215 10239 10248 10308 10323 10335 10350 10443 10482 10518 10551 10689 10698 10722 10770 10827 10860 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15105 15180 15186 15249 15282 15306 15327 15396 15486 15489 15522 15549 15552 15615 15711 15744 15849 15867 15909 15984 18958 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19411 19519 19531 19546 19633 19744 19759 19786 19798 19807 19900 19933 24142 24907 24979 25330 26653 27484 27598 27850 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39331 39802 TCL: Reassign waters to push at step: 14300 PRESSURE: 265300 264.249 44.9389 -103.529 -82.1283 621.072 -177.969 76.6629 -99.2908 221.13 GPRESSURE: 265300 330.273 -36.2121 -99.2655 -129.787 469.035 -183.35 165.796 4.98081 327.197 PRESSAVG: 265300 94.345 142.958 -228.143 9.23389 -40.2262 -42.6868 -234.387 -0.340864 -37.8548 GPRESSAVG: 265300 90.4612 149.602 -227.835 11.2032 -44.7245 -40.4258 -228.375 6.31088 -30.9768 ENERGY: 265300 2802.7279 11950.1137 6279.9353 258.6685 -121875.1080 2242.6940 713.9122 0.0000 31028.8027 -66598.2535 302.1538 -66385.2496 -66373.7819 301.1679 368.8171 375.5017 475869.2393 5.4214 4.9200 PRESSURE: 265350 -260.772 -156.232 262.67 -86.7491 -454.875 -104.389 452.702 135.204 -53.2605 GPRESSURE: 265350 -194.355 -176.469 172.152 -155.719 -358.148 -204.478 468.192 35.4353 -129.807 PRESSAVG: 265350 -46.0091 114.12 104.734 85.3005 -77.2013 -15.7615 310.791 133.448 -108.534 GPRESSAVG: 265350 -46.1396 105.831 102.905 75.8239 -71.8603 -13.7762 316.155 123.891 -115.376 ENERGY: 265350 2719.5770 11929.0541 6286.0814 257.2346 -121740.7836 2228.2120 742.9128 0.0000 30959.5031 -66618.2086 301.4790 -66408.3460 -66386.3111 301.1989 -256.3026 -227.4366 476801.6274 -77.2481 -77.7920 TCL: membrane dimensions at step 14400: {16.5670418999 -16.4379809172} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4549 4573 4594 4633 4636 4648 4660 4663 4669 4690 4726 4747 4768 4834 4840 4846 4915 4975 5023 5083 5173 5233 5275 5281 5284 5407 5422 5449 5491 5533 5539 5626 5800 5836 5905 9849 9852 9882 9918 10035 10056 10062 10161 10200 10245 10275 10293 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15132 15267 15324 15372 15408 15414 15492 15555 15693 15747 15804 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19300 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 19681 21124 25207 30783 30858 30867 30894 30921 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4546 4552 4585 4591 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5254 5317 5356 5434 5548 5686 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10119 10128 10239 10248 10266 10308 10323 10335 10341 10350 10443 10482 10518 10551 10560 10563 10689 10698 10722 10770 10827 10860 10890 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15105 15180 15186 15249 15282 15306 15327 15396 15477 15486 15489 15522 15549 15552 15615 15711 15744 15867 18958 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19399 19411 19519 19531 19546 19633 19744 19759 19786 19798 19807 19900 19933 24142 24382 24907 24979 25330 26653 27598 27850 28240 30792 30813 30876 30882 32738 32801 32807 32810 32894 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39802 TCL: Reassign waters to push at step: 14400 PRESSURE: 265400 98.4314 -635.402 328.217 -509.352 191.874 -205.749 307.248 125.052 173.371 GPRESSURE: 265400 7.40775 -547.972 369.91 -446.886 279.878 64.3844 259.46 87.0179 244.395 PRESSAVG: 265400 10.0444 -190.951 218.094 -69.4563 35.4809 -95.1614 286.098 165.951 -28.9707 GPRESSAVG: 265400 15.4723 -182.516 216.888 -56.9915 31.069 -84.3041 284.02 152.122 -24.9395 ENERGY: 265400 2752.2290 12060.8193 6288.3393 238.7485 -121789.7693 2233.5121 731.8027 0.0000 30924.2727 -66560.0456 301.1359 -66347.9782 -66337.5938 299.7560 154.5589 177.2269 475989.5954 5.5182 7.2006 PRESSURE: 265450 -151.092 -429.761 -241.37 -214.45 -606.77 -77.3285 -491.825 250.861 -126.073 GPRESSURE: 265450 -170.792 -517.098 -209.042 -147.556 -558.988 -270.925 -577.904 171.303 -146.767 PRESSAVG: 265450 -31.2431 -321.611 157.835 -166.844 -61.5809 -148.796 7.99204 201.049 34.6525 GPRESSAVG: 265450 -28.5405 -326.248 156.416 -164.257 -66.4279 -161.739 7.28244 210.631 35.4656 ENERGY: 265450 2857.9070 12098.3204 6303.6554 242.0877 -121784.9315 2096.7794 724.9485 0.0000 30798.6742 -66662.5588 299.9129 -66444.6698 -66455.2645 299.7430 -294.6450 -292.1821 476478.0406 -19.3905 -19.8343 TCL: membrane dimensions at step 14500: {16.5346110482 -16.4576094175} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4834 4840 4846 4900 4915 4975 5023 5083 5173 5233 5275 5281 5284 5407 5422 5449 5491 5533 5539 5626 5740 5800 5836 5905 9849 9852 9882 9918 9942 10035 10062 10161 10200 10245 10275 10293 10347 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15132 15324 15372 15408 15414 15492 15555 15693 15804 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19300 19318 19360 19390 19396 19486 19501 19510 19540 19681 25207 30783 30858 30867 30894 30921 30945 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4432 4459 4528 4546 4552 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5254 5317 5356 5434 5548 5686 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10113 10119 10128 10215 10239 10248 10308 10323 10341 10350 10443 10482 10518 10530 10560 10563 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15105 15180 15186 15249 15282 15306 15327 15396 15477 15486 15489 15522 15549 15552 15615 15702 15711 15744 15849 15867 15909 15984 18958 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19333 19357 19411 19477 19519 19531 19546 19633 19744 19759 19786 19798 19807 19900 19933 23281 24142 24382 24907 24979 25330 26653 27598 27850 28240 30792 30813 30876 30882 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39802 TCL: Reassign waters to push at step: 14500 PRESSURE: 265500 -76.21 224.48 255.454 111.801 -132.53 138.786 -35.9935 97.692 203.962 GPRESSURE: 265500 -229.637 177.901 232.4 147.552 -32.6068 77.5602 -7.82271 85.228 286.675 PRESSAVG: 265500 27.5177 -185.968 37.3012 -74.4149 -8.81359 56.3997 -248.015 164.652 84.903 GPRESSAVG: 265500 25.4517 -189.649 37.9256 -80.0431 -7.83934 58.4436 -254.45 161.171 85.943 TIMING: 265500 CPU: 428.623, 0.0275484/step Wall: 428.623, 0.0275484/step, 1.80978 hours remaining, 87704 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 265500 2776.9181 12064.8505 6322.4018 234.3444 -121804.8445 2288.5452 763.1931 0.0000 30745.3030 -66609.2884 299.3932 -66393.8630 -66397.0035 300.2900 -1.5928 8.1437 476601.5889 34.5357 34.5185 PRESSURE: 265550 -114.612 -1.8877 147.02 -198.87 406.225 -153.888 -12.9637 93.8724 -11.016 GPRESSURE: 265550 -54.7472 91.9465 218.842 -84.4172 382.034 -131.439 -115.282 -17.8259 53.3945 PRESSAVG: 265550 -42.1586 295.554 0.922655 98.3217 -20.2875 54.2053 -262.405 140.103 -104.67 GPRESSAVG: 265550 -40.5597 304.405 14.7277 100.483 -18.6734 56.8237 -250.087 149.416 -103.921 ENERGY: 265550 2768.7057 12144.7253 6342.0073 255.5098 -121998.6779 2387.8407 727.3343 0.0000 30860.1195 -66512.4354 300.5112 -66297.9804 -66295.7436 300.4527 93.5324 126.8939 476039.9108 -55.7055 -54.3848 TCL: membrane dimensions at step 14600: {16.5150559403 -16.484441907} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4828 4834 4840 4846 4900 4915 4975 5023 5056 5173 5233 5275 5284 5329 5407 5410 5422 5449 5491 5533 5539 5626 5740 5800 5836 5905 9849 9852 9882 9918 10035 10062 10161 10200 10245 10275 10293 10347 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15132 15300 15324 15372 15408 15414 15492 15555 15633 15693 15804 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19390 19396 19486 19501 19510 19540 19681 21124 25066 30783 30867 30894 30921 30945 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4528 4546 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5254 5317 5356 5434 5548 5686 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10113 10119 10128 10215 10239 10248 10266 10308 10323 10335 10341 10350 10482 10518 10530 10560 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15105 15177 15180 15186 15249 15282 15306 15327 15396 15477 15486 15489 15522 15549 15552 15612 15615 15702 15711 15744 15849 15867 15909 15984 16074 18958 18982 19021 19048 19060 19090 19141 19150 19156 19177 19195 19234 19240 19291 19333 19411 19519 19546 19633 19744 19759 19786 19798 19807 19900 19933 23281 24142 24907 24979 25330 26653 27484 27598 27850 28240 30792 30813 30876 30882 32717 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36744 39331 39802 39847 TCL: Reassign waters to push at step: 14600 PRESSURE: 265600 -320.351 263.329 71.9694 360.304 -367.793 -500.464 2.63706 -419.7 -271.412 GPRESSURE: 265600 -297.521 202.187 140.408 434.035 -315.265 -476.352 -91.0905 -463.141 -245.326 PRESSAVG: 265600 54.7322 123.359 140.249 106.712 60.1693 -295.291 19.1885 -101.46 -67.5771 GPRESSAVG: 265600 58.1553 123.293 140.563 105.174 57.8999 -297.271 -5.37141 -106.75 -66.4607 ENERGY: 265600 2878.2049 12089.1419 6358.2447 247.1723 -121837.3311 2213.1210 739.1051 0.0000 30610.9895 -66701.3517 298.0852 -66484.5085 -66487.5226 300.5193 -319.8520 -286.0375 476489.2029 15.7748 16.5315 PRESSURE: 265650 -14.7129 131.418 321.69 336.214 191.448 20.3752 141.986 -35.6478 136.004 GPRESSURE: 265650 -9.01233 147.253 330.555 302.888 196.62 -92.7831 209.778 135.715 197.062 PRESSAVG: 265650 36.0813 121.917 142.975 298.289 -6.07457 -298.77 37.8474 -292.19 -18.5853 GPRESSAVG: 265650 36.5793 122.052 140.638 287.562 -5.55303 -305.748 48.4958 -289.714 -16.2943 ENERGY: 265650 2728.4512 12123.4369 6371.7499 247.1247 -121725.1898 2122.3751 763.5582 0.0000 30717.6585 -66650.8353 299.1240 -66434.9093 -66439.8042 300.0459 104.2467 128.2234 476208.9344 3.8071 4.9106 TCL: membrane dimensions at step 14700: {16.5269978977 -16.4731877461} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4828 4834 4840 4846 4900 4915 4975 5023 5083 5173 5233 5275 5281 5284 5329 5407 5422 5449 5485 5491 5533 5539 5626 5740 5800 5836 5905 9849 9852 9882 9888 9918 10035 10056 10062 10161 10200 10275 10293 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15060 15132 15324 15333 15372 15408 15414 15492 15507 15555 15693 15804 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19375 19390 19396 19486 19501 19510 19540 19681 21124 25066 30783 30867 30894 30921 30945 32708 32792 34633 36558 36669 TCL: Waters to push Down: 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5434 5548 5686 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10065 10113 10119 10128 10215 10239 10248 10266 10308 10323 10341 10350 10482 10518 10530 10560 10587 10689 10698 10722 10770 10827 10917 14877 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15105 15177 15180 15186 15249 15282 15306 15327 15396 15486 15489 15513 15522 15549 15552 15615 15702 15711 15744 15867 15909 15984 18958 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19399 19411 19519 19531 19546 19633 19744 19759 19786 19798 19807 19900 19933 24142 24322 24979 25330 26653 27598 27850 28240 30792 30813 30876 30882 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39331 39802 39847 TCL: Reassign waters to push at step: 14700 PRESSURE: 265700 -364.399 -49.9928 183.279 153.995 -513.384 167.919 -97.9216 -196.387 -381.022 GPRESSURE: 265700 -326.073 -164.805 237.455 112.401 -521.824 128.59 -50.0425 -250.832 -304.989 PRESSAVG: 265700 110.991 -86.9209 262.733 119.545 11.1218 -40.1227 58.2402 -285.423 -43.5802 GPRESSAVG: 265700 105.381 -93.6599 263.35 130.881 5.02457 -32.2748 52.9282 -286.456 -37.5297 ENERGY: 265700 2872.1667 11965.8726 6293.6176 244.3417 -121841.4259 2243.0300 731.9509 0.0000 30895.8486 -66594.5976 300.8591 -66374.3357 -66394.2052 301.2437 -419.6017 -384.2952 476168.6032 26.1776 24.2919 PRESSURE: 265750 -35.4654 -152.856 20.7136 -199.021 95.2166 48.2299 -244.486 -43.5179 775.959 GPRESSURE: 265750 -23.1198 -295.205 155.987 -22.9076 97.6153 46.2867 -233.413 -80.4927 816.71 PRESSAVG: 265750 -23.6107 -167.325 158.662 -77.9599 1.26394 199.87 -85.6947 -94.2006 90.0342 GPRESSAVG: 265750 -17.8656 -159.832 159.654 -75.1369 -6.37065 199.993 -85.2959 -108.95 84.9503 ENERGY: 265750 2732.7365 12029.7928 6342.8954 245.9382 -121704.6547 2170.9687 775.8212 0.0000 30727.5686 -66678.9332 299.2205 -66464.9545 -66458.6179 300.2359 278.5701 297.0685 475459.2943 22.5625 20.2380 TCL: membrane dimensions at step 14800: {16.4832546578 -16.4188307979} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4834 4840 4846 4900 4915 4975 5023 5083 5173 5233 5275 5281 5284 5329 5407 5422 5449 5485 5491 5533 5539 5626 5740 5800 5836 5905 9849 9852 9882 9888 9918 10035 10056 10062 10161 10200 10275 10293 10347 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15132 15267 15324 15333 15372 15408 15414 15435 15492 15507 15555 15693 15804 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19390 19396 19486 19501 19525 19540 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 36669 TCL: Waters to push Down: 4459 4471 4528 4552 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5317 5356 5404 5434 5548 5686 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10119 10128 10215 10239 10248 10266 10308 10323 10341 10350 10443 10482 10530 10560 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15702 15711 15744 15849 15867 15909 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19411 19519 19531 19546 19633 19759 19786 19798 19807 19900 19933 24142 24382 24979 25330 26653 27598 27850 28240 30792 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 39802 39847 TCL: Reassign waters to push at step: 14800 PRESSURE: 265800 -175.363 152.292 44.8964 -74.0512 496.081 -126.43 44.9927 2.22408 38.4793 GPRESSURE: 265800 -15.0778 205.944 -26.6667 -108.829 372.081 -55.8895 35.4416 239.301 55.6592 PRESSAVG: 265800 -116.136 10.4721 -0.239804 -163.359 154.235 102.474 -150.466 163.03 -52.5323 GPRESSAVG: 265800 -110.854 3.04552 -7.11436 -167.508 147.015 100.528 -151.011 180.929 -48.7348 ENERGY: 265800 2761.1588 12069.1120 6357.8662 246.5560 -121991.0435 2432.8834 715.9872 0.0000 30709.5947 -66697.8852 299.0454 -66483.5663 -66479.8321 299.1428 119.7327 137.5543 474963.1900 -4.8111 -4.1914 PRESSURE: 265850 -522.601 161.901 -398.714 -38.1213 38.6409 -122.601 -67.6779 132.956 455.088 GPRESSURE: 265850 -514.568 166.487 -448.146 44.9698 89.2401 -4.15845 -8.4499 -18.0415 526.093 PRESSAVG: 265850 -36.1978 133.037 -380.665 -114.358 -76.3007 28.7411 -204.857 239.188 108.454 GPRESSAVG: 265850 -39.8818 134.11 -386.641 -115.093 -71.4879 38.0399 -189.642 234.224 110.166 ENERGY: 265850 2766.4902 11919.6436 6283.8112 251.1492 -121872.0018 2212.4141 745.0411 0.0000 30965.3030 -66728.1495 301.5355 -66515.5395 -66507.1272 299.4277 -9.6239 33.5884 475363.5451 -1.3480 -0.4011 TCL: membrane dimensions at step 14900: {16.4563996067 -16.3914405677} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4834 4840 4846 4900 4915 4975 5023 5083 5173 5233 5275 5281 5284 5329 5407 5422 5449 5485 5491 5533 5539 5626 5740 5800 5836 5905 9849 9852 9882 9888 9918 10035 10056 10062 10161 10200 10275 10293 10347 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15132 15267 15324 15333 15372 15408 15414 15492 15507 15555 15633 15693 15804 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19390 19396 19486 19501 19510 19525 19540 25066 25207 30783 30867 30894 30921 32708 32792 32819 36558 36669 TCL: Waters to push Down: 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5404 5434 5548 5686 5875 9876 9906 9909 9912 9930 9936 9972 10011 10113 10119 10128 10215 10239 10248 10266 10308 10323 10341 10350 10443 10482 10530 10587 10689 10698 10722 10827 10917 14886 14913 14916 14919 14931 14949 14955 14994 14997 15003 15039 15063 15066 15078 15093 15180 15186 15249 15282 15306 15396 15486 15489 15513 15522 15549 15552 15612 15615 15702 15711 15744 15849 15867 15909 15984 18958 18982 19021 19060 19090 19141 19150 19177 19234 19240 19291 19333 19357 19411 19477 19519 19531 19546 19633 19759 19786 19798 19900 19933 24142 24382 24979 25330 26653 27598 27850 28240 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36744 39331 39802 39847 TCL: Reassign waters to push at step: 14900 PRESSURE: 265900 -454.233 92.5253 -106.167 71.9478 325.611 376.869 226.503 398.992 -617.273 GPRESSURE: 265900 -418.743 -21.1956 12.7614 90.4592 328.89 313.991 103.41 297.914 -555.614 PRESSAVG: 265900 7.30327 183.039 -422.348 83.0916 -8.07028 70.9303 -53.0477 222.62 -66.6286 GPRESSAVG: 265900 -2.65809 183.112 -415.67 82.0559 -0.903728 69.5182 -52.0517 212.432 -61.3312 ENERGY: 265900 2715.3019 12046.7947 6304.8042 259.7421 -121881.8631 2090.1569 744.2289 0.0000 30973.3643 -66747.4702 301.6140 -66537.4161 -66519.4865 300.4192 -248.6319 -215.1558 475487.0072 -22.4652 -21.6310 PRESSURE: 265950 -406.269 -50.12 158.179 15.4758 -502.291 126.052 145.66 170.939 -348.53 GPRESSURE: 265950 -298.388 -72.0768 25.656 75.3861 -372.447 28.1373 101.969 299.665 -494.265 PRESSAVG: 265950 25.3973 14.5294 -81.5627 78.5843 34.466 199.711 74.6328 213.936 -41.5193 GPRESSAVG: 265950 31.549 13.734 -87.5205 81.8975 29.316 189.856 65.8658 225.082 -41.4174 ENERGY: 265950 2809.5849 12024.0683 6307.6287 265.3828 -121809.4440 2171.8720 723.1119 0.0000 30694.5396 -66813.2558 298.8988 -66598.7464 -66596.8152 301.1924 -419.0300 -388.3668 476489.0956 6.1147 6.4826 TCL: membrane dimensions at step 15000: {16.4434041724 -16.3673448138} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4648 4660 4669 4690 4726 4747 4768 4834 4840 4846 4900 4915 5023 5083 5173 5233 5275 5281 5284 5329 5407 5422 5449 5485 5491 5533 5539 5626 5740 5800 5836 5905 9849 9852 9882 9918 10035 10056 10062 10161 10200 10275 10293 10347 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15060 15132 15267 15324 15333 15372 15408 15414 15492 15507 15555 15693 15804 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19375 19396 19501 19510 19525 19540 21124 25066 30783 30858 30867 30894 30921 32708 32792 32819 34633 36669 TCL: Waters to push Down: 4432 4459 4471 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4891 4909 4912 4921 4957 4966 5062 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5404 5434 5548 5686 5875 9876 9903 9906 9909 9912 9930 9936 9972 10011 10119 10128 10164 10239 10248 10266 10308 10323 10341 10350 10443 10482 10518 10530 10560 10563 10587 10689 10698 10722 10770 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15702 15711 15744 15849 15867 15909 15984 18958 18982 19021 19060 19090 19141 19150 19156 19177 19195 19234 19240 19291 19333 19357 19411 19477 19519 19531 19546 19633 19744 19759 19786 19798 19900 19933 24142 24382 24979 25330 25456 26653 27598 27850 28240 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34762 34780 34819 36567 36588 36657 36744 39331 39802 39847 TCL: Reassign waters to push at step: 15000 WRITING COORDINATES TO DCD FILE AT STEP 266000 WRITING COORDINATES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 266000 305.492 -436.785 223.605 -423.478 -86.2211 -107.216 -34.2074 -372.654 -36.1316 GPRESSURE: 266000 302.611 -516.841 326.241 -432.099 -48.3748 -77.8484 -65.7981 -296.403 11.8856 PRESSAVG: 266000 -107.047 -149.165 99.5523 -92.9829 -45.5061 -5.41985 -24.4037 -106.029 2.92304 GPRESSAVG: 266000 -109.893 -147.087 105.731 -90.4435 -39.8509 2.14569 -19.8781 -111.635 1.81639 TIMING: 266000 CPU: 442.409, 0.0275721/step Wall: 442.409, 0.0275721/step, 1.80751 hours remaining, 87906 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 266000 2758.0650 11997.9032 6292.5568 244.2514 -122159.1054 2299.6336 744.2953 0.0000 30945.4506 -66876.9494 301.3422 -66665.3322 -66652.4983 300.1446 61.0466 88.7073 475962.1923 -49.8768 -49.3093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 266000 PRESSURE: 266050 335.356 289.887 -91.22 347.688 -212.108 442.977 66.1709 11.9428 -8.02272 GPRESSURE: 266050 470.963 202.984 -140.412 291.332 -330.629 375.179 290.427 -38.3469 10.0578 PRESSAVG: 266050 -7.39125 -24.8006 104.08 -43.1114 16.3078 217.318 -2.29742 -88.2902 14.0272 GPRESSAVG: 266050 -4.25887 -25.1353 98.9652 -50.6041 18.8594 206.814 4.46691 -80.5404 14.4032 ENERGY: 266050 2741.7035 12007.3848 6314.5701 242.9089 -121815.9933 2317.7904 691.5511 0.0000 30603.3281 -66896.7564 298.0106 -66683.9396 -66677.3708 300.3275 38.4084 50.1307 476231.8313 7.6479 9.6679 TCL: membrane dimensions at step 15100: {16.4338479935 -16.4169675782} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4498 4525 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4834 4840 4846 4900 4915 5023 5083 5173 5233 5275 5281 5284 5329 5407 5410 5422 5449 5491 5533 5539 5626 5740 5800 5836 5905 9849 9852 9882 9918 10035 10062 10161 10200 10275 10293 10347 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15042 15060 15132 15267 15324 15333 15372 15408 15414 15492 15507 15555 15693 15804 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19375 19396 19501 19510 19525 19540 21124 25066 30783 30858 30867 30894 30921 32708 32792 32819 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4891 4909 4912 4921 4957 4966 5062 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5434 5548 5686 5875 9876 9903 9906 9909 9912 9930 9936 9972 10011 10026 10119 10128 10164 10239 10248 10266 10308 10323 10335 10341 10350 10443 10482 10518 10560 10587 10689 10698 10722 10770 10827 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15711 15744 15849 15867 15909 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19357 19411 19477 19546 19633 19744 19759 19786 19798 19900 24142 24382 24979 25330 25456 26653 27598 27850 28240 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34762 34819 36567 36588 36657 36744 39802 39847 TCL: Reassign waters to push at step: 15100 PRESSURE: 266100 299.973 -261.335 179.981 117.068 -86.5488 317.696 280.678 185.159 6.81722 GPRESSURE: 266100 410.368 -111.918 234.234 133.293 -82.1897 340.906 364.515 123.947 28.7177 PRESSAVG: 266100 69.6781 39.3959 -28.2088 275.728 79.5769 293.145 219.605 -37.7927 -33.1383 GPRESSAVG: 266100 68.9865 46.8418 -23.3367 275.147 83.3486 294.898 218.613 -39.6085 -33.0791 ENERGY: 266100 2674.9269 12022.4326 6337.8310 240.7995 -122038.5610 2362.0655 730.0454 0.0000 30903.6637 -66766.7963 300.9353 -66551.9550 -66552.5516 300.3349 73.4137 118.9652 476207.5139 38.7056 39.7520 PRESSURE: 266150 -190.607 -160.129 207.952 114.19 226.839 59.4862 28.073 240.558 -87.3875 GPRESSURE: 266150 -187.398 53.3473 104.464 231.143 265.275 251.567 26.9504 188.239 3.65754 PRESSAVG: 266150 -53.2813 -127.885 71.6703 225.826 -18.4846 22.5993 12.8431 160.712 -56.5626 GPRESSAVG: 266150 -59.8561 -125.315 78.5211 231.092 -15.4172 24.6124 5.85673 166.385 -55.743 ENERGY: 266150 2751.6314 12010.3986 6235.1314 238.4755 -121878.4657 2261.5927 731.7258 0.0000 30868.1408 -66781.3695 300.5893 -66568.6889 -66559.0740 300.0652 -17.0518 27.1781 475719.7439 -42.7762 -43.6721 TCL: membrane dimensions at step 15200: {16.4530368158 -16.4156149703} TCL: Waters to push Up: 4438 4453 4456 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4648 4660 4669 4690 4726 4747 4768 4834 4840 4846 4900 4915 5023 5083 5173 5233 5275 5284 5329 5407 5410 5422 5449 5491 5533 5539 5626 5740 5800 5836 5905 9849 9852 9882 9888 9918 10035 10056 10062 10161 10200 10275 10293 10347 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15042 15060 15132 15267 15324 15333 15372 15384 15408 15414 15492 15507 15555 15633 15693 15804 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19375 19396 19501 19510 19525 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 34633 36669 TCL: Waters to push Down: 4459 4471 4528 4552 4585 4627 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5404 5434 5548 5686 5767 5875 9855 9876 9903 9906 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10266 10308 10323 10341 10350 10443 10482 10518 10530 10560 10563 10587 10698 10722 10827 10890 10917 14886 14913 14916 14919 14931 14949 14994 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15306 15327 15396 15420 15477 15486 15489 15513 15522 15549 15552 15570 15612 15615 15711 15744 15867 15909 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19240 19276 19291 19333 19357 19411 19477 19519 19546 19633 19744 19759 19786 19798 19900 19933 24142 24382 24979 25330 25456 26653 27070 27598 27850 28240 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39802 39847 TCL: Reassign waters to push at step: 15200 PRESSURE: 266200 -288.202 56.6899 -65.4943 38.1763 193.769 345.838 -478.308 390.052 104.194 GPRESSURE: 266200 -296.42 1.21598 -113.575 47.0061 345.431 277.905 -487.155 306.219 23.1977 PRESSAVG: 266200 -53.7612 -195.65 -14.3323 -81.427 25.8566 22.5981 -240.215 136.271 -102.181 GPRESSAVG: 266200 -62.1665 -203.708 -20.4501 -82.3174 31.2121 21.7281 -234.811 126.056 -98.7741 ENERGY: 266200 2745.3459 12015.8968 6314.6082 231.8329 -121528.5245 1925.6439 716.6415 0.0000 30715.4680 -66863.0874 299.1026 -66646.9750 -66654.2159 299.7629 3.2533 24.0695 475686.9401 -43.3617 -43.2428 PRESSURE: 266250 -607.368 -23.7547 38.7693 -229.099 592.06 -278.947 -235.585 -355.485 -16.0115 GPRESSURE: 266250 -511.787 -79.9504 -23.7736 -253.486 512.541 -248.754 -261.6 -384.793 30.2638 PRESSAVG: 266250 47.6691 -55.538 203.762 -161.706 106.536 -30.8439 -176.299 -39.4257 86.771 GPRESSAVG: 266250 52.4914 -51.1431 203.528 -163.97 102.886 -27.4142 -172.929 -35.6507 84.6777 ENERGY: 266250 2838.3810 12036.9473 6288.6697 245.2201 -122126.4666 2279.5037 723.4876 0.0000 30946.7880 -66767.4691 301.3552 -66558.1929 -66539.0108 300.2087 -10.4398 10.3394 475015.4578 80.3253 80.0184 TCL: membrane dimensions at step 15300: {16.4789633944 -16.4442947187} TCL: Waters to push Up: 4438 4453 4456 4474 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4840 4846 4900 4915 4975 5173 5233 5275 5284 5329 5407 5410 5422 5449 5485 5491 5533 5539 5626 5740 5836 5905 9849 9852 9882 9888 9918 9942 10035 10056 10062 10161 10200 10236 10275 10293 10347 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15042 15060 15132 15165 15267 15324 15372 15384 15408 15414 15492 15507 15555 15633 15693 15804 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19261 19300 19315 19318 19360 19375 19396 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5404 5434 5548 5686 5767 5875 9855 9876 9894 9903 9906 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10266 10308 10323 10335 10341 10350 10443 10482 10518 10530 10560 10563 10587 10689 10698 10722 10827 10890 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15306 15396 15420 15477 15486 15489 15522 15549 15552 15612 15615 15711 15744 15867 15909 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19357 19399 19411 19477 19519 19531 19546 19624 19633 19744 19759 19786 19798 19900 19933 24142 24382 24979 25330 25456 26653 27070 27598 27850 28240 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39802 TCL: Reassign waters to push at step: 15300 PRESSURE: 266300 306.301 -77.3981 -61.668 -409.468 -147.492 91.1793 -196.166 -73.5715 -231.566 GPRESSURE: 266300 324.288 -84.1718 48.9806 -356.431 -108.694 -92.4152 -111.092 -22.1357 -142.095 PRESSAVG: 266300 -39.2575 93.5269 109.181 -192.37 55.7352 -122.985 -135.362 -277.26 -9.77413 GPRESSAVG: 266300 -35.3281 97.4716 116.609 -195.121 53.1281 -132.286 -135.662 -274.222 -4.67874 ENERGY: 266300 2845.3000 11972.1413 6321.6891 248.1180 -121743.4098 2160.7162 729.6905 0.0000 30739.0788 -66726.6759 299.3325 -66506.1101 -66527.4420 300.7083 -24.2523 24.4996 476073.2971 2.2345 4.3738 PRESSURE: 266350 -89.401 333.922 144.896 121.383 -240.595 193.856 190.833 66.6759 -4.0989 GPRESSURE: 266350 88.4115 330.792 114.856 94.6469 -246.467 260.494 66.059 58.2203 -79.9774 PRESSAVG: 266350 -23.1359 326.012 120.011 19.1075 55.6034 -103.419 96.5742 -233.231 -2.69572 GPRESSAVG: 266350 -19.7515 327.174 111.719 19.2546 53.3418 -97.3699 100.68 -247.368 -10.6163 ENERGY: 266350 2804.1487 12123.0515 6291.6689 253.9298 -121751.2357 2101.6407 712.7996 0.0000 30791.8336 -66672.1629 299.8463 -66456.3440 -66457.1197 300.5049 -111.3648 -79.3444 476589.0029 9.9239 7.6580 TCL: membrane dimensions at step 15400: {16.4754813217 -16.4328653289} TCL: Waters to push Up: 4438 4453 4456 4465 4489 4498 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4840 4846 4900 4915 5173 5233 5275 5284 5329 5407 5422 5449 5491 5533 5626 5740 5836 5905 9849 9852 9882 9888 9918 9942 10035 10056 10062 10077 10161 10200 10275 10293 10347 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15042 15132 15165 15267 15300 15324 15333 15384 15408 15414 15492 15507 15555 15633 15693 15804 16086 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19375 19396 19510 19540 25066 30783 30867 30894 30921 32708 32792 32819 34633 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5404 5434 5548 5686 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10266 10308 10323 10341 10350 10443 10482 10518 10560 10587 10698 10722 10827 10917 14877 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15180 15186 15249 15282 15306 15327 15396 15420 15477 15486 15489 15522 15549 15552 15612 15615 15702 15711 15744 15867 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19357 19411 19477 19519 19531 19546 19624 19633 19759 19786 19798 19900 19933 24142 24382 24979 25330 25456 26653 27070 27598 27850 28240 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 39847 TCL: Reassign waters to push at step: 15400 PRESSURE: 266400 433.55 47.0457 22.685 -51.631 -406.927 -60.296 115.657 -193.951 89.9681 GPRESSURE: 266400 358.028 7.43334 113.265 -182.051 -269.09 -72.1182 219.695 -87.3552 130.095 PRESSAVG: 266400 -9.08978 218.878 -57.333 104.744 -37.1665 150.509 39.748 41.2536 14.9154 GPRESSAVG: 266400 -17.5667 207.073 -48.0206 106.994 -26.7464 159.94 36.4197 57.5933 18.1514 ENERGY: 266400 2835.4320 12061.0124 6298.6578 249.2930 -121972.1214 2360.5443 703.4608 0.0000 30751.1670 -66712.5542 299.4503 -66497.3055 -66495.0837 300.2394 38.8636 73.0107 476069.1896 -10.4469 -8.7206 PRESSURE: 266450 427.483 22.9211 -93.2089 -98.2432 357.369 232.934 -301.953 344.826 -343.549 GPRESSURE: 266450 488.67 16.3073 -10.3021 -124.01 314.67 272.109 -265.047 103.296 -244.861 PRESSAVG: 266450 -67.9106 -64.9234 -5.62458 -198.378 65.861 231.111 -37.5737 211.957 15.9129 GPRESSAVG: 266450 -68.5295 -58.8059 -1.01869 -201.825 61.2649 234.063 -34.1919 198.392 18.1074 ENERGY: 266450 2787.8572 12074.9902 6312.1871 243.0356 -121959.8293 2361.8439 737.4710 0.0000 30712.9976 -66729.4466 299.0786 -66511.4249 -66521.2614 300.1018 147.1009 186.1598 476251.3134 4.6211 3.6143 TCL: membrane dimensions at step 15500: {16.4649601534 -16.4280318862} TCL: Waters to push Up: 4438 4453 4456 4465 4489 4498 4525 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4834 4840 4846 4900 4915 5173 5233 5275 5284 5329 5407 5422 5449 5485 5491 5533 5626 5740 5836 5905 9849 9852 9882 9888 9918 9942 10035 10056 10062 10161 10200 10275 10293 10347 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15042 15060 15132 15165 15300 15324 15372 15384 15408 15414 15492 15507 15555 15582 15633 15693 15804 16086 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19375 19396 19510 19540 25066 30783 30867 30894 30921 32708 32792 34633 34717 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5374 5404 5434 5548 5686 5767 5809 5875 9855 9876 9903 9906 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10266 10308 10323 10341 10350 10443 10482 10518 10530 10560 10563 10587 10689 10698 10722 10827 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15306 15396 15486 15489 15522 15549 15552 15612 15615 15702 15711 15744 15867 15909 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19357 19411 19477 19519 19531 19546 19624 19633 19759 19786 19798 19900 24142 24382 24979 25330 25456 26653 27070 27598 27850 28240 30792 30813 30876 30882 32717 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39331 39802 39847 TCL: Reassign waters to push at step: 15500 PRESSURE: 266500 -212.222 116.407 -144.639 89.2427 170.421 318.967 -313.986 304.699 211.546 GPRESSURE: 266500 -127.371 54.7999 -191.691 115.921 195.387 286.494 -358.431 161.548 156.257 PRESSAVG: 266500 51.9943 -52.5371 -65.868 -129.463 27.1884 207.184 -280.751 267.821 -58.9684 GPRESSAVG: 266500 54.8288 -53.4835 -69.2809 -125.814 24.2862 205.882 -274.03 262.086 -59.045 TIMING: 266500 CPU: 456.138, 0.027457/step Wall: 456.138, 0.027457/step, 1.79615 hours remaining, 87711 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 266500 2763.3662 12014.7991 6286.1246 255.9387 -121932.3592 2309.0208 725.3879 0.0000 30810.8107 -66766.9112 300.0311 -66554.6568 -66547.5511 300.0236 56.5819 74.7578 476245.7769 6.7381 6.6900 PRESSURE: 266550 175.877 -462.986 72.6095 -281.172 326.741 -308.347 130.585 -295.728 -654.992 GPRESSURE: 266550 215.644 -407.376 96.7991 -319.466 374.755 -305.58 111.34 -255.924 -682.412 PRESSAVG: 266550 -52.0593 -168.335 6.86275 -27.0583 91.8971 -23.9513 12.5764 -52.6284 -20.2318 GPRESSAVG: 266550 -54.6549 -168.479 9.03288 -24.6841 97.2316 -25.4265 7.3093 -38.4834 -24.7693 ENERGY: 266550 2751.5588 12114.1981 6262.2148 285.7689 -122052.4946 2167.1982 723.4968 0.0000 31131.6360 -66616.4231 303.1552 -66403.1969 -66400.3038 300.2518 -50.7913 -30.6710 476115.5631 6.5353 5.9358 TCL: membrane dimensions at step 15600: {16.4973563923 -16.4239472938} TCL: Waters to push Up: 4438 4453 4456 4465 4489 4498 4525 4534 4549 4573 4594 4633 4636 4648 4660 4669 4690 4726 4747 4768 4840 4846 4900 4915 4975 5023 5083 5173 5233 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5740 5836 5905 6061 9849 9852 9882 9888 9918 9942 10035 10056 10062 10077 10161 10200 10227 10275 10293 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14982 15027 15042 15060 15132 15165 15300 15324 15372 15384 15408 15414 15492 15507 15555 15633 15693 15804 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19396 19501 19510 19540 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4912 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5374 5404 5434 5548 5686 5767 5809 5875 9855 9876 9903 9906 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10215 10239 10248 10266 10308 10323 10341 10350 10482 10518 10530 10551 10560 10587 10689 10698 10722 10827 10917 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15306 15327 15396 15486 15489 15513 15522 15549 15552 15615 15702 15711 15744 15867 15909 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19357 19411 19477 19519 19531 19534 19546 19624 19633 19759 19786 19798 19900 24142 24322 24382 24979 25330 25456 26653 26722 27598 27850 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39331 39802 39847 TCL: Reassign waters to push at step: 15600 PRESSURE: 266600 -285.925 222.704 178.63 413.544 -235.353 -191.406 530.237 -93.9831 -137.202 GPRESSURE: 266600 -314.532 187.841 286.106 304.417 -54.8999 -85.4897 434.925 -269.277 -196.3 PRESSAVG: 266600 83.7487 -100.977 88.3829 89.8835 87.2047 -74.0648 336.345 -54.1989 -25.828 GPRESSAVG: 266600 88.2198 -103.877 100.237 86.6852 82.9681 -80.1211 328.646 -60.0943 -24.2955 ENERGY: 266600 2814.3560 12114.1441 6302.2392 231.0070 -122248.8816 2552.8234 760.1995 0.0000 30756.9431 -66717.1693 299.5065 -66500.3657 -66507.9174 301.0855 -219.4933 -188.5775 477055.8455 48.3751 48.9641 PRESSURE: 266650 -153.18 -83.7725 -204.957 94.6425 341.843 107.656 48.7169 274.293 23.4571 GPRESSURE: 266650 -141.152 -43.606 -188.459 85.2577 335.125 -55.0477 178.644 266.147 87.3456 PRESSAVG: 266650 2.5317 24.0384 50.8892 186.46 -5.42813 -241.679 336.671 -126.956 -59.915 GPRESSAVG: 266650 -0.697411 24.5032 33.2991 194.476 0.664303 -230.096 354.367 -123.408 -61.1262 ENERGY: 266650 2749.9988 12004.8501 6258.0815 244.8441 -121893.3932 2200.7490 739.6994 0.0000 30913.7128 -66781.4576 301.0331 -66566.4592 -66568.0193 300.1226 70.7066 93.7730 477495.5960 -20.9371 -20.3864 TCL: membrane dimensions at step 15700: {16.4808190885 -16.436358647} TCL: Waters to push Up: 4438 4453 4456 4489 4498 4525 4549 4573 4594 4633 4636 4648 4660 4669 4690 4726 4747 4768 4840 4846 4900 4915 4975 5023 5083 5173 5233 5275 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5740 5836 5905 6061 9849 9852 9882 9918 9942 10035 10056 10062 10161 10200 10227 10275 10293 10347 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14982 15027 15030 15042 15132 15138 15165 15300 15324 15372 15384 15408 15414 15492 15507 15555 15633 15693 15804 16086 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19261 19300 19315 19318 19360 19396 19501 19510 19540 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5404 5434 5548 5686 5767 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10215 10239 10248 10266 10308 10323 10335 10341 10350 10482 10551 10560 10587 10689 10698 10722 10827 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15306 15327 15396 15486 15489 15513 15522 15549 15552 15615 15618 15702 15711 15744 15867 15909 15984 18958 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19333 19357 19411 19519 19531 19534 19546 19633 19744 19759 19786 19798 19900 24142 24322 24382 24979 25330 25456 26653 27598 27850 30792 30813 30876 30882 32717 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39802 39847 TCL: Reassign waters to push at step: 15700 PRESSURE: 266700 277.924 317.265 149.847 356.615 -410.413 -275.192 74.1522 -293.203 183.273 GPRESSURE: 266700 208.338 361.222 154.133 432.921 -296.099 -102.176 46.2074 -354.94 197.518 PRESSAVG: 266700 -67.6885 73.9807 35.4791 153.054 44.8763 33.9508 102.091 125.43 20.3397 GPRESSAVG: 266700 -70.2586 74.0179 41.6569 151.793 42.1592 35.6555 102.351 113.931 22.1086 ENERGY: 266700 2797.5437 11995.2462 6297.9601 256.0572 -121890.7737 2143.7282 738.0062 0.0000 30811.9581 -66850.2742 300.0422 -66632.2985 -66645.4066 300.4565 16.9279 36.5860 477016.8310 -0.8241 -1.9969 PRESSURE: 266750 23.2764 -243.388 357.645 -498.567 143.471 122.163 -127.684 133.897 597.206 GPRESSURE: 266750 162.647 -335.026 413.907 -559.002 52.4861 148.64 -220.075 244.338 595.732 PRESSAVG: 266750 -50.1598 16.721 216.037 -102.511 42.9445 114.194 -62.561 146.13 17.9666 GPRESSAVG: 266750 -48.4544 15.4019 219.742 -96.2778 39.0211 114.332 -66.6248 160.464 18.4314 ENERGY: 266750 2777.4858 12005.9513 6310.1699 269.4888 -122108.3999 2345.3934 753.5827 0.0000 30834.5743 -66811.7536 300.2625 -66598.9228 -66593.2241 299.8050 254.6513 270.2883 476681.0857 3.5838 2.9993 TCL: membrane dimensions at step 15800: {16.4962004341 -16.3792572963} TCL: Waters to push Up: 4438 4453 4456 4465 4489 4498 4525 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4840 4846 4900 4915 4975 5023 5056 5083 5173 5233 5275 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5740 5836 5905 9852 9882 9888 9918 9942 10035 10056 10062 10161 10200 10227 10275 10293 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14982 15030 15042 15060 15132 15138 15165 15324 15333 15372 15408 15414 15492 15507 15555 15633 15693 15804 16086 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19300 19318 19360 19375 19396 19501 19540 21124 25066 30783 30867 30894 30921 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5374 5404 5434 5548 5686 5767 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10113 10119 10128 10215 10239 10266 10308 10323 10341 10350 10482 10518 10551 10560 10698 10722 10827 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15105 15177 15180 15186 15249 15282 15306 15327 15396 15486 15489 15513 15522 15549 15552 15615 15618 15702 15711 15744 15849 15867 15984 18958 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19333 19357 19399 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19900 19933 24142 24322 24382 24979 25330 25456 26653 26722 27598 27850 28240 30792 30813 30876 30882 30969 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39331 39802 39847 TCL: Reassign waters to push at step: 15800 PRESSURE: 266800 -244.25 87.0458 391.59 -194.709 -56.8491 249.067 -37.6602 67.9226 281.81 GPRESSURE: 266800 -228.051 57.3491 417.106 -193.543 -41.08 73.4132 80.7651 -72.1271 362.792 PRESSAVG: 266800 -35.7289 114.135 319.055 -170.295 -106.291 52.9105 -156.418 35.6951 1.685 GPRESSAVG: 266800 -42.2602 115.09 313.99 -179.853 -103.168 43.789 -151.917 31.3548 8.39306 ENERGY: 266800 2718.2403 12022.5209 6263.2617 255.9087 -122096.7730 2442.0647 754.7570 0.0000 30776.2252 -66863.7945 299.6943 -66645.4375 -66660.9769 300.5274 -6.4297 31.2204 476689.0214 -46.7782 -45.6782 PRESSURE: 266850 201.917 -86.2812 29.6586 -18.2631 269.744 35.0969 -53.3463 -228.383 -9.46478 GPRESSURE: 266850 277.664 166.561 12.0454 -31.8345 281.518 20.5495 36.8061 -131.446 -7.75473 PRESSAVG: 266850 64.7256 -7.80392 78.933 -90.8955 7.85297 146.837 -167.503 -148.188 132.014 GPRESSAVG: 266850 71.8186 -7.94791 88.1251 -79.3586 4.17792 150.265 -180.132 -145.479 128.713 ENERGY: 266850 2698.8366 12046.5257 6259.8294 271.8566 -121847.4646 2150.2894 728.3435 0.0000 30928.6116 -66763.1719 301.1782 -66549.9932 -66546.4076 300.2177 154.0654 183.8091 476560.7728 68.1974 68.2364 TCL: membrane dimensions at step 15900: {16.4682788164 -16.3947236952} TCL: Waters to push Up: 4438 4453 4456 4465 4489 4525 4534 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4846 4900 4915 4975 5023 5083 5173 5233 5275 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5740 5836 5905 9852 9882 9888 9918 9942 10035 10056 10062 10161 10200 10227 10236 10242 10275 10293 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14982 15030 15042 15060 15132 15165 15267 15333 15372 15408 15414 15492 15507 15555 15633 15693 15804 16086 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19300 19318 19360 19396 19501 19510 19525 19540 21124 25066 30783 30867 30894 30921 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4552 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5374 5404 5434 5548 5686 5767 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10119 10128 10215 10239 10266 10308 10341 10350 10482 10518 10530 10560 10689 10698 10722 10770 10827 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15306 15327 15396 15477 15486 15489 15513 15522 15549 15552 15615 15702 15711 15744 15849 15867 15963 15984 18958 18982 19021 19048 19060 19090 19141 19150 19177 19234 19240 19291 19333 19357 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19900 24142 24322 24382 24979 25330 25456 26653 27070 27598 27850 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39802 39847 TCL: Reassign waters to push at step: 15900 PRESSURE: 266900 -207.777 -285.856 -171.825 15.8989 55.8114 112.547 201.032 -256.469 -274.355 GPRESSURE: 266900 -227.912 -328.172 -142.737 30.0411 77.4645 91.326 203.798 -317.224 -272.86 PRESSAVG: 266900 3.62628 -36.2423 -100.609 140.506 84.2775 216.949 44.7403 -111.046 23.9998 GPRESSAVG: 266900 5.84648 -29.6368 -96.2525 136.013 84.9173 217.93 52.2955 -108.075 21.729 ENERGY: 266900 2862.5079 11984.2896 6281.3619 257.2923 -121747.7169 2126.4433 752.9377 0.0000 30783.0226 -66699.8618 299.7605 -66479.7744 -66497.8461 301.0332 -142.1071 -141.1025 476099.2274 37.3012 37.4976 PRESSURE: 266950 232.987 -205.439 -161.562 -65.7513 -26.4749 66.0513 96.8155 -42.8872 -90.5671 GPRESSURE: 266950 204.06 -347.405 -80.1754 14.0682 118.306 -7.59223 241.571 26.2005 -155.563 PRESSAVG: 266950 103.507 -143.103 -275.065 123.165 67.9203 293.102 76.2994 3.38754 42.7865 GPRESSAVG: 266950 93.6869 -164.426 -277.646 131.777 77.4519 291.462 78.7547 -2.13439 45.0098 ENERGY: 266950 2762.9135 11952.6002 6306.1377 267.1022 -121859.8302 2278.5334 721.1062 0.0000 30815.1871 -66756.2501 300.0737 -66537.3468 -66551.5944 300.1014 38.6482 55.6011 475871.0583 71.4045 72.0495 TCL: membrane dimensions at step 16000: {16.4489912748 -16.3998731918} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4525 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4846 4900 4915 4975 5023 5083 5173 5233 5275 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5740 5836 5905 9852 9882 9888 9918 10035 10056 10062 10161 10200 10227 10236 10275 10293 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14979 14982 15030 15042 15132 15165 15264 15333 15372 15408 15414 15492 15555 15633 15693 15804 16143 18949 18952 18979 19015 19018 19117 19126 19132 19300 19318 19360 19396 19501 19510 19525 19540 25066 30783 30867 30894 30921 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5197 5224 5239 5254 5356 5404 5434 5548 5686 5767 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10266 10308 10323 10341 10350 10482 10518 10551 10560 10689 10698 10722 10827 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15306 15396 15420 15477 15486 15489 15513 15522 15549 15552 15615 15618 15702 15711 15744 15849 15867 15909 15963 15984 18958 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19900 24142 24322 24382 24952 24979 25330 25456 26653 27070 27598 27850 28240 30792 30813 30876 30882 32717 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36588 36657 36744 39331 39802 TCL: Reassign waters to push at step: 16000 WRITING COORDINATES TO DCD FILE AT STEP 267000 WRITING COORDINATES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 267000 302.884 30.8724 -218.812 25.2323 70.1011 -103.772 -252.467 373.972 -103.278 GPRESSURE: 267000 409.576 189.399 -185.262 82.7193 92.832 -11.0277 -311.505 408.483 -126.474 PRESSAVG: 267000 35.9261 -61.2868 -175.487 -27.2488 -19.9097 -59.0092 -112.292 156.491 -88.99 GPRESSAVG: 267000 44.8398 -62.4448 -175.962 -28.3339 -21.2034 -58.9426 -113.929 162.17 -88.7496 TIMING: 267000 CPU: 470.233, 0.0281916/step Wall: 470.233, 0.0281916/step, 1.84029 hours remaining, 87935 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 267000 2737.3435 12041.3676 6313.6928 271.4549 -121984.3329 2313.8196 737.5553 0.0000 30896.2289 -66672.8703 300.8629 -66456.4792 -66462.3290 300.5043 89.9024 125.3115 475293.3634 -24.3245 -21.7044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 267000 PRESSURE: 267050 130.803 -126.464 -95.2711 34.2907 -225.448 -335.679 -365.337 -88.4579 604.789 GPRESSURE: 267050 142.523 -154.065 -99.9743 -90.4548 -140.457 -305.193 -380.141 22.5039 595.702 PRESSAVG: 267050 61.8918 68.6167 -51.8067 110.284 41.0647 -311.307 -213.3 81.864 124.757 GPRESSAVG: 267050 61.2233 77.7512 -55.7948 112.926 35.1141 -312.224 -203.659 79.4135 128.5 ENERGY: 267050 2785.9865 12125.5101 6270.2946 245.6663 -121948.4613 2152.5902 749.5763 0.0000 30927.2780 -66691.5593 301.1652 -66477.6164 -66472.9875 300.7573 170.0481 199.2561 474969.7339 75.9046 74.9457 TCL: membrane dimensions at step 16100: {16.4777477369 -16.372837428} TCL: Waters to push Up: 4438 4453 4456 4465 4474 4489 4525 4549 4561 4573 4594 4633 4636 4642 4660 4663 4669 4690 4726 4747 4768 4846 4900 4915 4975 5023 5083 5173 5233 5275 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5740 5836 5905 9852 9882 9888 9918 9942 10035 10056 10062 10077 10161 10200 10227 10275 10293 10374 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14979 14982 15030 15042 15132 15165 15264 15324 15333 15372 15408 15414 15492 15555 15633 15693 15804 16086 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19300 19318 19360 19396 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5374 5404 5434 5548 5686 5767 5809 5875 9855 9876 9903 9906 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10266 10308 10335 10341 10350 10482 10518 10560 10689 10698 10722 10827 14886 14913 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15306 15327 15396 15477 15486 15489 15513 15522 15549 15552 15612 15615 15618 15702 15711 15744 15849 15867 15909 15984 18958 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19291 19333 19399 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19807 19900 23281 23392 24142 24322 24382 24979 25330 26653 27070 27346 27598 27850 28240 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39331 TCL: Reassign waters to push at step: 16100 PRESSURE: 267100 -265.473 95.7389 461.883 280.306 -156.53 -91.3147 189.051 -209.55 297.093 GPRESSURE: 267100 -307.45 72.1649 346.34 260.115 -67.8954 -90.1989 32.5848 -269.149 325.292 PRESSAVG: 267100 -0.0449951 -52.3936 194.067 121.807 -42.364 -204.883 -151.419 -105.558 -42.6717 GPRESSAVG: 267100 -2.3682 -61.1986 192.092 114.678 -44.0308 -200.563 -160.407 -112.951 -45.0376 ENERGY: 267100 2737.0656 12045.6796 6247.6484 264.3681 -121582.6254 2049.1325 725.3465 0.0000 30886.0878 -66627.2969 300.7641 -66410.3924 -66416.8648 300.7401 -41.6364 -16.6845 475079.3392 -28.3602 -30.4789 PRESSURE: 267150 -191.701 208.525 -6.61594 390.025 33.2 -102.131 72.7467 -380.41 214.077 GPRESSURE: 267150 -111.651 157.271 169.735 465.592 -22.2601 -35.2551 65.044 -487.562 287.36 PRESSAVG: 267150 25.0596 -32.0016 95.8242 161.019 10.5881 -79.1169 32.8013 -281.219 27.7584 GPRESSAVG: 267150 19.8684 -23.8164 105.819 158.336 10.0411 -69.6501 33.6758 -290.926 39.5237 ENERGY: 267150 2773.8159 11935.0461 6331.9510 241.5972 -121585.5979 2275.2222 747.7166 0.0000 30590.1435 -66690.1055 297.8822 -66476.4057 -66472.2005 300.5288 18.5252 51.1498 475055.6556 21.1354 23.1444 TCL: membrane dimensions at step 16200: {16.4938378369 -16.3658221238} TCL: Waters to push Up: 4438 4453 4456 4465 4489 4525 4534 4549 4561 4573 4594 4633 4636 4642 4660 4663 4669 4675 4690 4726 4747 4768 4846 4900 4915 4975 5023 5083 5173 5233 5275 5281 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5740 5836 5905 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10227 10236 10275 10293 10338 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14982 15030 15042 15132 15165 15264 15324 15372 15408 15414 15492 15507 15555 15633 15693 15804 16086 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19318 19360 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5374 5395 5404 5434 5548 5686 5767 5875 9855 9876 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10308 10335 10341 10350 10482 10518 10560 10698 10722 10770 10827 10860 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15288 15306 15396 15477 15486 15489 15513 15522 15549 15552 15612 15618 15702 15711 15744 15849 15867 15909 15963 15984 18958 18982 19021 19048 19060 19090 19141 19150 19177 19195 19234 19240 19267 19291 19333 19357 19399 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19807 19900 23281 23392 24142 24322 24979 25330 26653 27070 27346 27598 27850 28240 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 16200 PRESSURE: 267200 -465.617 -271.396 -220.206 -123.113 -149.931 497.366 202.285 -85.7517 373.221 GPRESSURE: 267200 -438.374 -127.317 -344.268 -108.979 -66.0946 444.504 269.333 -224.652 324.531 PRESSAVG: 267200 -32.6451 -120.988 -65.6321 74.0648 -76.8842 327.927 225.225 -91.2654 -7.24916 GPRESSAVG: 267200 -25.0424 -118.846 -66.9653 65.9631 -83.5273 312.391 223.825 -76.1648 -9.48317 ENERGY: 267200 2695.9445 11876.1766 6317.9530 254.5843 -122064.0822 2358.5474 725.5140 0.0000 31174.3170 -66661.0454 303.5708 -66448.9511 -66437.3802 300.3279 -80.7754 -59.9792 475291.0295 -38.9262 -39.3510 PRESSURE: 267250 10.7972 76.4473 -31.3425 90.7397 -37.8932 352.225 393.105 -98.6852 383.387 GPRESSURE: 267250 184.059 101.179 -83.8941 -56.4597 -144.265 420.494 325.208 -134.869 353.603 PRESSAVG: 267250 41.7044 -198.426 -120.729 -100.736 68.8707 304.364 291.84 -241.965 40.4043 GPRESSAVG: 267250 40.9491 -203.88 -130.401 -86.9986 72.0423 311.584 297.178 -239.531 33.5804 ENERGY: 267250 2745.5881 12096.8915 6265.5542 260.1158 -121930.7634 2292.3027 706.8869 0.0000 30859.2300 -66704.1943 300.5026 -66490.2867 -66489.8249 300.5267 118.7636 131.1325 474833.8974 50.3265 48.8573 TCL: membrane dimensions at step 16300: {16.4971874672 -16.3563189358} TCL: Waters to push Up: 4438 4453 4489 4525 4549 4561 4573 4594 4633 4636 4642 4660 4663 4669 4675 4690 4726 4747 4768 4846 4900 4915 4975 5023 5083 5173 5233 5275 5281 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5740 5836 5905 6061 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10227 10236 10245 10275 10293 10338 10347 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15030 15042 15060 15132 15165 15333 15372 15408 15414 15435 15492 15555 15633 15693 15804 16086 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19396 19486 19501 19510 19525 19540 21124 23035 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5404 5434 5548 5686 5767 5875 9855 9876 9909 9912 9930 9936 9972 10011 10026 10113 10119 10128 10215 10239 10248 10308 10335 10341 10350 10482 10530 10560 10698 10722 10770 10860 10917 14886 14913 14916 14919 14931 14949 14973 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15396 15486 15489 15513 15522 15549 15552 15612 15618 15702 15711 15744 15849 15867 15909 15984 18958 18982 19021 19048 19060 19090 19141 19150 19168 19177 19195 19234 19240 19291 19333 19357 19399 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19900 23281 23392 24142 24382 24979 25330 25456 26653 26722 27346 27598 27850 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 16300 PRESSURE: 267300 61.8037 -347.578 10.2449 -267.617 -569.782 142.718 84.0462 13.7822 -51.3243 GPRESSURE: 267300 39.3364 -328.159 75.5255 -253.573 -435.799 -12.4407 132.612 -92.5881 -29.5253 PRESSAVG: 267300 114.484 -64.2952 21.9187 -24.9508 23.724 177.825 275.657 -119.557 40.1666 GPRESSAVG: 267300 122.124 -66.6399 30.2457 -34.5707 22.7814 175.718 267.73 -129.722 40.9227 ENERGY: 267300 2765.5102 11997.8495 6371.7892 251.8931 -122105.4436 2282.6259 762.0334 0.0000 30864.2438 -66809.4985 300.5514 -66597.8698 -66588.0387 299.2248 -186.4342 -141.9959 475119.0309 59.4584 61.9426 PRESSURE: 267350 120.907 -292.445 414.303 -84.2918 -103.786 326.778 183.049 636.716 88.4451 GPRESSURE: 267350 145.102 -243.033 343.161 35.8293 -82.6528 439.339 336.764 531.478 111.6 PRESSAVG: 267350 -9.7066 -217.214 229.365 -113.547 -55.204 14.7012 126.482 107.152 30.7362 GPRESSAVG: 267350 -14.9849 -205.7 220.268 -104.788 -50.1495 12.9141 136.11 115.905 29.3386 ENERGY: 267350 2742.6454 11930.7171 6287.4501 282.8878 -121795.6623 2251.7157 756.1435 0.0000 30759.2109 -66784.8918 299.5286 -66571.8760 -66567.0187 299.0432 35.1887 58.0165 475747.8592 -11.3915 -11.9319 LDB: TIME 490.213 LOAD: AVG 2.54577 MAX 2.66991 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.687624 LDB: TIME 490.215 LOAD: AVG 2.54577 MAX 2.59512 PROXIES: TOTAL 459 MAXPE 9 MAXPATCH 9 Refine 0.687624 TCL: membrane dimensions at step 16400: {16.5253820868 -16.308846962} TCL: Waters to push Up: 4438 4453 4489 4525 4549 4561 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4846 4900 4915 4936 5023 5083 5173 5233 5275 5281 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5836 5905 6061 9849 9852 9882 9888 9918 10035 10056 10062 10161 10200 10227 10236 10275 10293 10338 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14982 15027 15030 15042 15060 15132 15291 15300 15324 15333 15372 15414 15435 15492 15555 15633 15693 15804 16086 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5404 5434 5548 5686 5767 5875 9855 9876 9903 9906 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10308 10341 10350 10482 10560 10698 10722 10770 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15180 15249 15282 15396 15486 15489 15513 15522 15549 15552 15612 15615 15711 15744 15849 15867 15984 18958 18982 19021 19048 19060 19090 19141 19150 19168 19177 19195 19234 19291 19333 19357 19411 19477 19519 19531 19534 19546 19744 19759 19786 19798 19900 23392 24142 24382 24979 25330 26653 27598 27850 30792 30813 30876 30882 30969 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36657 36744 39331 TCL: Reassign waters to push at step: 16400 PRESSURE: 267400 302.727 -296.771 -45.7765 117.926 -134.025 -238.744 -0.762113 50.4581 22.4478 GPRESSURE: 267400 361.267 -277.106 -49.7516 99.1191 -120.883 -173.512 166.403 63.7426 19.6206 PRESSAVG: 267400 68.419 -180.258 79.4169 184.147 23.3897 -86.0176 -57.6896 216.682 72.2872 GPRESSAVG: 267400 67.6749 -185.895 82.4843 181.588 24.008 -74.1403 -57.8197 213.114 63.9619 ENERGY: 267400 2797.0063 12032.4902 6337.5955 243.1167 -121970.9533 2224.5998 726.3360 0.0000 30808.4040 -66801.4049 300.0076 -66584.9641 -66592.7581 299.4900 63.7167 86.6683 475467.8790 54.6986 51.8816 PRESSURE: 267450 -346.761 -285.757 -120.948 19.2302 146.087 22.8032 3.93577 -109.384 -90.8069 GPRESSURE: 267450 -224.676 -210.432 -116.901 81.5697 80.4042 46.3067 73.9041 -124.241 -77.6099 PRESSAVG: 267450 -28.9289 -384.286 4.3662 39.7532 17.1125 -211.551 127.404 -99.8223 -34.9392 GPRESSAVG: 267450 -27.671 -383.627 3.17422 44.1975 9.21322 -217.279 142.843 -98.0107 -34.1688 ENERGY: 267450 2796.7157 11954.7165 6332.9687 261.8592 -121787.1136 2148.7238 739.5792 0.0000 30642.6348 -66909.9157 298.3934 -66692.2691 -66702.9627 299.0365 -97.1606 -73.9606 475456.3390 -15.5852 -17.5422 TCL: membrane dimensions at step 16500: {16.5116787184 -16.3063107927} TCL: Waters to push Up: 4438 4453 4489 4498 4525 4549 4561 4573 4594 4633 4636 4660 4663 4669 4690 4726 4747 4768 4846 4900 4915 4936 5023 5083 5173 5233 5275 5281 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5836 5905 6061 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10227 10236 10245 10275 10293 10338 10347 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14979 14982 15027 15030 15042 15132 15165 15291 15324 15372 15414 15435 15492 15555 15582 15633 15693 15804 16086 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19318 19360 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5404 5434 5548 5686 5767 5875 9855 9876 9903 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10308 10341 10350 10482 10560 10563 10698 10722 10860 10917 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15396 15486 15489 15513 15522 15549 15552 15612 15615 15618 15711 15744 15849 15867 15963 15984 18958 18982 19021 19060 19090 19141 19150 19168 19177 19234 19291 19333 19357 19399 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19900 23392 24142 24382 24979 25330 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 16500 PRESSURE: 267500 197.052 201.474 -360.5 81.6477 -66.9796 -206.871 -247.878 -369.413 35.8107 GPRESSURE: 267500 178.115 225.825 -309.129 66.79 -9.22977 -310.003 -260.877 -432.291 49.0018 PRESSAVG: 267500 -72.1112 -28.2983 -109.707 57.2993 50.5538 -46.2956 34.0254 -251.066 29.302 GPRESSAVG: 267500 -67.7258 -26.5708 -104.058 62.4319 39.6241 -50.8052 19.256 -252.2 35.5737 TIMING: 267500 CPU: 484.046, 0.0276252/step Wall: 484.046, 0.0276252/step, 1.79948 hours remaining, 87656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 267500 2756.9606 11942.2203 6258.1044 249.8760 -121924.0186 2319.3242 744.8640 0.0000 30759.9355 -66892.7336 299.5356 -66677.9001 -66677.8454 298.6688 55.2944 72.6289 475378.9625 2.5815 2.4907 PRESSURE: 267550 238.78 267.287 -202.909 105.181 248.331 2.63447 -27.6058 -61.592 116.123 GPRESSURE: 267550 140.111 295.911 -90.5766 113.175 354.686 96.7672 -18.7242 -143.138 158.065 PRESSAVG: 267550 0.449493 46.2916 -178.66 -167.228 36.2835 -21.0056 -26.4498 -98.4715 -2.58165 GPRESSAVG: 267550 -9.98367 53.8212 -167.438 -163.518 52.6639 -18.3136 -28.1701 -102.946 -6.85756 ENERGY: 267550 2737.5247 12027.2184 6310.2274 237.1889 -122087.6058 2437.1650 734.9245 0.0000 30802.1143 -66801.2426 299.9464 -66585.5748 -66585.7328 300.2538 201.0780 217.6205 476046.8495 11.3838 11.9409 TCL: membrane dimensions at step 16600: {16.5058559438 -16.3282776047} TCL: Waters to push Up: 4438 4453 4489 4525 4534 4549 4561 4573 4594 4633 4636 4642 4660 4663 4669 4690 4726 4747 4768 4846 4900 4915 5023 5083 5173 5233 5275 5281 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5836 5905 6061 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10227 10236 10275 10293 10338 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14982 15030 15042 15132 15324 15333 15372 15408 15414 15555 15633 15693 15804 16086 16143 18949 18952 18979 19018 19114 19117 19126 19132 19264 19300 19318 19360 19396 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5404 5434 5548 5632 5686 5767 5875 9876 9906 9909 9912 9930 9936 10011 10026 10119 10128 10215 10239 10248 10308 10341 10350 10482 10560 10563 10689 10698 10722 10770 10860 14886 14916 14919 14931 14949 14973 14994 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15549 15552 15612 15615 15618 15702 15711 15744 15849 15867 15984 18958 18982 19021 19060 19090 19141 19150 19168 19177 19234 19291 19333 19357 19399 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19900 23392 24382 24979 25330 26653 26722 27346 27598 27850 28240 30792 30876 30882 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 16600 PRESSURE: 267600 130.08 -102.34 -22.8238 83.8258 63.4938 -74.1142 32.825 43.593 -112.738 GPRESSURE: 267600 151.74 -327.158 -180.066 -57.5223 93.6389 -223.161 35.8156 12.6967 -46.5567 PRESSAVG: 267600 -47.2063 -2.29172 -41.5348 21.5169 41.1405 -66.4247 74.4953 -41.1405 -1.51687 GPRESSAVG: 267600 -36.8869 -9.71634 -45.0383 10.6707 39.9385 -75.2654 81.7752 -28.8702 -3.81923 ENERGY: 267600 2743.7788 11958.3966 6317.5025 262.1692 -121944.9953 2337.4973 742.0340 0.0000 30824.6710 -66758.9459 300.1660 -66541.7014 -66548.6925 299.2819 26.9452 66.2740 475626.3486 -2.5276 -0.2559 PRESSURE: 267650 -633.245 -137.235 174.114 145.042 226.612 308.582 332.48 175.86 -208.191 GPRESSURE: 267650 -663.515 -129.345 213.409 190.316 265.758 401.921 225.872 110.578 -126.33 PRESSAVG: 267650 22.4526 -103.783 -96.8576 166.33 93.7306 38.1267 9.56901 79.5061 104.372 GPRESSAVG: 267650 21.3979 -100.301 -93.821 162.538 87.4657 39.381 2.90332 72.5181 111.28 ENERGY: 267650 2810.2431 12121.9285 6338.6264 247.2690 -121977.9501 2308.3595 711.9993 0.0000 30759.1256 -66680.3987 299.5278 -66464.4229 -66466.7154 300.1555 -204.9413 -174.6953 475490.5114 73.5185 73.3813 TCL: membrane dimensions at step 16700: {16.5198434764 -16.299591295} TCL: Waters to push Up: 4438 4453 4474 4489 4498 4525 4549 4561 4573 4633 4636 4660 4663 4669 4690 4726 4747 4768 4846 4900 4915 4936 5023 5083 5173 5233 5275 5281 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5836 5905 6043 6061 9849 9852 9882 9888 9918 10035 10056 10062 10161 10200 10227 10236 10245 10275 10293 10305 10338 10347 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14928 14982 15030 15042 15132 15324 15372 15408 15414 15435 15492 15555 15633 15693 15804 16086 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19264 19300 19318 19360 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5374 5395 5404 5434 5548 5686 5767 5875 9876 9906 9909 9912 9930 9936 9972 10011 10119 10128 10215 10239 10248 10308 10341 10350 10482 10560 10563 10587 10698 10722 10770 10860 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15078 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15549 15552 15612 15615 15618 15744 15849 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19291 19333 19357 19399 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19900 23392 24322 24382 24979 25330 26653 27346 27598 27850 28240 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36657 39802 TCL: Reassign waters to push at step: 16700 PRESSURE: 267700 129.364 115.802 99.8758 175.837 966.029 241.358 -9.72074 -62.6406 766.413 GPRESSURE: 267700 79.2962 40.7339 88.6828 45.6504 934.348 199.545 -94.7335 7.12704 886.73 PRESSAVG: 267700 16.5395 19.6807 -62.1117 166.298 -16.1307 295.635 -15.1893 92.7604 -87.8788 GPRESSAVG: 267700 19.5462 20.3268 -63.5462 166.072 -19.1974 299.054 -10.6825 96.0917 -84.0615 ENERGY: 267700 2735.6496 11902.2470 6275.6465 264.8548 -122022.8285 2452.6946 701.2527 0.0000 30891.2139 -66799.2694 300.8140 -66584.3588 -66578.5487 300.1579 620.6019 633.4580 474460.9832 -29.1567 -27.9042 PRESSURE: 267750 313.78 -28.9439 220.89 -256.481 -152.332 44.9032 -67.7886 -310.259 363.6 GPRESSURE: 267750 354.417 42.1013 344.581 -184.016 -125.341 0.0507844 -26.5871 -360.752 371.808 PRESSAVG: 267750 20.016 126.125 230.852 28.2422 88.1674 306.44 19.8681 -70.9094 -68.3128 GPRESSAVG: 267750 17.783 124.559 229.047 18.3105 96.0127 304.177 19.0852 -81.7929 -72.4669 ENERGY: 267750 2749.2490 12021.9783 6297.7975 268.3861 -122043.5890 2509.9711 703.2923 0.0000 30653.1493 -66839.7654 298.4958 -66621.8265 -66629.7550 299.2175 175.0160 200.2946 475477.3813 13.2902 13.7763 TCL: membrane dimensions at step 16800: {16.5015794384 -16.3103601015} TCL: Waters to push Up: 4438 4453 4474 4489 4498 4525 4534 4549 4561 4573 4633 4636 4660 4669 4690 4747 4768 4846 4900 4915 5023 5083 5173 5233 5275 5281 5284 5329 5407 5410 5422 5449 5491 5533 5626 5836 5905 6043 6061 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10227 10236 10245 10275 10293 10338 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14928 14982 15030 15042 15132 15291 15324 15333 15372 15408 15414 15435 15492 15507 15555 15633 15693 15804 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19264 19270 19300 19318 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4471 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5395 5404 5434 5548 5686 5767 5875 9855 9876 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10308 10335 10341 10350 10482 10560 10563 10698 10722 10770 10860 14886 14916 14919 14931 14949 14994 15039 15063 15078 15093 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15549 15552 15615 15618 15744 15849 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19291 19399 19411 19477 19516 19519 19531 19534 19546 19633 19759 19786 19798 19900 23392 24322 24382 24979 25330 25456 26653 27346 27598 27850 28240 30792 30813 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 16800 PRESSURE: 267800 328.726 114.42 153.743 -104.907 -284.425 -67.09 8.02567 -219.867 73.5216 GPRESSURE: 267800 222.176 77.2949 187.747 115.639 -205.992 10.15 -169.784 -178.418 180.579 PRESSAVG: 267800 -56.3825 135.055 125.013 -128.636 -114.468 1.98331 -91.3713 -261.884 50.4281 GPRESSAVG: 267800 -56.6026 138.101 124.479 -120.641 -115.39 13.9657 -87.4961 -252.173 59.7952 ENERGY: 267800 2767.9541 12050.0933 6303.1598 244.0651 -122010.0048 2229.8483 706.2998 0.0000 30880.6644 -66827.9200 300.7113 -66611.5460 -66617.1284 299.4692 39.2740 65.5878 475874.7442 -40.1409 -37.3990 PRESSURE: 267850 -230.683 79.3861 -139.842 82.9207 182.485 -59.0828 -256.874 -1.86364 266.134 GPRESSURE: 267850 -120.28 -56.036 -168.09 -9.98458 159.622 -92.8447 -182.848 -59.4414 221.67 PRESSAVG: 267850 -32.867 93.7606 236.46 10.7053 -40.8536 -130.864 129.448 -170.562 40.0783 GPRESSAVG: 267850 -26.7144 82.8773 233.667 6.02946 -43.1735 -131.64 134.809 -172.727 32.7688 ENERGY: 267850 2800.4800 12201.2866 6244.4179 254.9386 -122104.3188 2371.3392 708.2681 0.0000 30704.3725 -66819.2158 298.9946 -66599.6788 -66616.5388 300.4743 72.6453 87.0043 474512.7054 -11.2141 -12.3730 TCL: membrane dimensions at step 16900: {16.5406314739 -16.294848001} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4633 4636 4660 4669 4690 4747 4768 4846 4900 4915 4936 5023 5083 5173 5233 5275 5281 5284 5329 5407 5410 5422 5449 5491 5533 5626 5836 5905 6043 6061 9849 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10227 10236 10245 10275 10293 10338 10374 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14928 14982 15030 15042 15069 15132 15291 15324 15333 15372 15414 15435 15492 15507 15555 15633 15693 15804 16086 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30858 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4459 4471 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5374 5395 5404 5434 5548 5686 5767 5875 9876 9903 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10308 10335 10341 10350 10482 10530 10560 10563 10722 10770 10860 10917 14886 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15327 15396 15477 15486 15489 15513 15522 15549 15552 15615 15702 15711 15744 15849 15867 15876 15963 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19291 19333 19399 19411 19477 19519 19531 19534 19546 19633 19759 19786 19798 19900 19933 23392 24322 24979 25330 25456 26653 27070 27346 27598 27850 28240 30792 30876 30882 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 16900 PRESSURE: 267900 -15.7461 -201.305 116.104 27.5516 -352.377 128.547 221.781 279.488 186.678 GPRESSURE: 267900 -46.8948 -201.685 50.4176 79.372 -325.717 117.928 37.507 354.626 221.507 PRESSAVG: 267900 52.327 40.8811 116.263 172.157 -64.4419 2.415 75.625 165.158 5.60205 GPRESSAVG: 267900 50.6257 41.7883 114.099 182.214 -66.3431 -0.70446 75.2257 161.331 6.46394 ENERGY: 267900 2765.6994 12186.7523 6280.9307 237.2536 -121782.7592 2139.7677 722.4671 0.0000 30704.8996 -66744.9888 298.9997 -66533.8019 -66519.1532 300.0516 -60.4817 -50.3683 475604.7292 -2.1710 -3.0845 PRESSURE: 267950 -510.346 192.069 -205.482 404.578 90.0467 306.698 173.375 262.842 -452.352 GPRESSURE: 267950 -531.004 99.7603 -196.097 457.853 36.6502 214.863 109.733 284.371 -290.428 PRESSAVG: 267950 -27.6336 -93.9863 60.2451 94.2487 61.2229 107.705 314.031 134.436 59.515 GPRESSAVG: 267950 -27.4292 -91.6627 61.8073 96.2799 60.9059 105.71 305.459 136.76 59.1566 ENERGY: 267950 2782.6096 12069.6891 6282.0443 254.9056 -121890.6314 2188.5102 708.4195 0.0000 30724.8494 -66879.6037 299.1940 -66664.5016 -66662.9716 299.5148 -290.8839 -261.5938 475421.7900 31.0348 30.8778 TCL: membrane dimensions at step 17000: {16.5272860929 -16.2839347474} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4633 4636 4660 4669 4690 4747 4768 4846 4900 4915 5023 5083 5173 5233 5275 5281 5284 5329 5407 5422 5449 5485 5491 5533 5626 5836 5905 6043 6061 9849 9852 9882 9888 9918 10035 10056 10062 10161 10200 10227 10236 10242 10275 10293 10338 10374 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14928 14982 15030 15042 15132 15264 15324 15372 15384 15414 15492 15555 15633 15693 15804 16086 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19360 19375 19390 19396 19486 19501 19510 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4459 4471 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5395 5404 5434 5548 5686 5767 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10308 10341 10350 10482 10560 10563 10722 10860 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15327 15396 15477 15486 15489 15513 15522 15549 15552 15612 15615 15642 15702 15744 15849 15867 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19267 19291 19333 19399 19411 19477 19516 19519 19534 19546 19633 19759 19786 19798 19900 19933 23392 24322 24979 25330 25456 26653 27346 27598 27850 28240 30792 30876 30882 30969 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 17000 WRITING COORDINATES TO DCD FILE AT STEP 268000 WRITING COORDINATES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 268000 -125.029 -111.038 -421.022 18.3373 84.9163 513.055 -329.678 308.154 29.6575 GPRESSURE: 268000 -39.8303 -49.2932 -395.609 45.9053 153.383 434.618 -313.963 346.265 -39.4829 PRESSAVG: 268000 46.8744 -70.1845 -388.892 95.9055 -27.9777 420.489 -160.245 264.254 -53.5408 GPRESSAVG: 268000 45.5298 -66.6063 -382.882 94.0777 -21.9578 422.818 -153.248 263.412 -57.9648 TIMING: 268000 CPU: 497.849, 0.0276056/step Wall: 497.849, 0.0276056/step, 1.79437 hours remaining, 87930 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 268000 2688.9552 12053.8238 6251.5412 260.3360 -121797.4471 2179.4297 707.2125 0.0000 30824.0589 -66832.0899 300.1601 -66620.1657 -66607.7171 299.2020 -3.4851 24.6898 474613.5269 -11.5481 -11.4643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 268000 PRESSURE: 268050 -308.279 98.8474 37.6625 116.955 -259.25 290.771 -143.453 -77.7776 -254.578 GPRESSURE: 268050 -289.066 104.632 9.61543 79.237 -195.13 386.332 -273.518 7.39518 -260.941 PRESSAVG: 268050 -28.8839 -145.842 -148.4 -153.864 -10.3231 290.82 -143.691 29.6822 18.9451 GPRESSAVG: 268050 -28.7703 -147.498 -149.079 -156.479 -15.954 287.193 -145.541 29.8614 22.1761 ENERGY: 268050 2796.4915 12043.6447 6342.5590 244.9101 -121691.1128 1938.3648 734.3689 0.0000 30891.9815 -66698.7923 300.8215 -66483.1563 -66486.8768 299.8877 -274.0357 -248.3789 474743.6920 -6.7539 -7.5161 TCL: membrane dimensions at step 17100: {16.5422751055 -16.2787782415} TCL: Waters to push Up: 4438 4453 4465 4489 4498 4525 4534 4549 4561 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4846 4900 4915 5023 5083 5173 5233 5275 5281 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5836 5905 6043 6061 9852 9882 9888 9918 10035 10056 10062 10077 10161 10200 10227 10242 10275 10293 10338 10374 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14928 14982 15030 15042 15132 15264 15324 15372 15414 15492 15555 15633 15693 15804 16086 16110 16143 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19360 19375 19396 19501 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5317 5356 5374 5404 5434 5548 5686 5767 5875 9855 9876 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10308 10341 10350 10455 10482 10560 10563 10587 10689 10722 10770 10860 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15078 15093 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15549 15552 15612 15615 15642 15702 15744 15849 15867 15909 15963 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19267 19291 19333 19399 19411 19477 19519 19531 19534 19546 19633 19759 19786 19798 19900 19933 23392 24322 24952 24979 25330 25456 26653 26722 27346 27598 27850 28240 30792 30876 30882 30969 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 TCL: Reassign waters to push at step: 17100 PRESSURE: 268100 -7.07183 32.459 -55.6874 205.718 505.791 302.995 -549.84 -160.604 -129.447 GPRESSURE: 268100 -28.0782 55.7482 -62.1383 78.5866 484.669 270.828 -578.093 -224.439 9.2565 PRESSAVG: 268100 -9.54973 -16.7545 73.0791 116.457 -51.9611 236.646 -271.016 -178.006 14.0784 GPRESSAVG: 268100 -8.08546 -19.8422 67.1005 114.504 -58.2572 235.121 -266.825 -177.313 15.1013 ENERGY: 268100 2707.6602 12143.5942 6326.7629 241.4996 -121905.5305 2247.1197 714.4407 0.0000 30773.6332 -66750.8201 299.6690 -66540.0187 -66522.3496 300.0294 123.0906 155.2824 474083.4017 -15.8108 -17.0805 PRESSURE: 268150 -27.8939 -164.886 -151.1 -169.847 433.136 -80.5601 -540.269 -139.049 97.8146 GPRESSURE: 268150 -10.4263 -111.779 -119.572 -152.449 550.936 -69.6343 -505.586 -188.354 86.2787 PRESSAVG: 268150 30.458 59.9338 64.3112 140.465 0.765422 161.589 -438.019 -163.826 91.9081 GPRESSAVG: 268150 35.6859 67.4506 74.0107 136.092 1.93348 164.45 -436.339 -170.908 89.8698 ENERGY: 268150 2722.8411 12186.2128 6264.8371 259.7779 -122044.4269 2307.3886 737.0915 0.0000 30752.9303 -66813.3476 299.4674 -66593.9637 -66609.1179 299.9066 167.6854 208.9293 473698.3110 41.0439 42.4964 TCL: membrane dimensions at step 17200: {16.5544621696 -16.2512810894} TCL: Waters to push Up: 4438 4453 4489 4525 4549 4561 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4846 4900 4915 5023 5083 5173 5233 5275 5281 5284 5329 5407 5410 5422 5449 5485 5491 5533 5626 5836 5905 6043 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10161 10200 10227 10242 10275 10293 10338 10374 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14928 14982 15030 15042 15069 15132 15165 15264 15324 15372 15414 15492 15555 15633 15693 15804 16086 16143 18949 18952 19018 19114 19117 19126 19132 19270 19300 19360 19396 19501 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5317 5356 5395 5404 5434 5548 5686 5767 5875 9855 9876 9903 9909 9912 9930 9936 9972 10011 10026 10119 10128 10215 10239 10248 10308 10341 10350 10455 10482 10509 10530 10560 10563 10587 10722 10860 14886 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15549 15552 15612 15615 15642 15702 15867 15984 18958 18982 19021 19060 19090 19141 19150 19177 19195 19234 19267 19291 19333 19399 19411 19477 19519 19534 19546 19633 19744 19759 19786 19798 19900 19933 23392 24979 25330 26653 26722 27346 27598 27850 28240 30792 30876 30882 30969 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 TCL: Reassign waters to push at step: 17200 PRESSURE: 268200 -368.13 169.919 39.9522 38.4153 -190.743 -65.0423 286.755 171.274 -432.876 GPRESSURE: 268200 -318.496 157.336 121.038 -43.7058 -179.074 -58.9436 380.646 245.135 -465.97 PRESSAVG: 268200 81.2497 -2.59523 206.919 -116.304 -83.4038 -293.082 83.6667 -132.685 -120.413 GPRESSAVG: 268200 77.162 -14.2364 208.194 -107.818 -84.6376 -297.84 81.9533 -135.806 -112.578 ENERGY: 268200 2780.7922 12012.8335 6298.3265 253.4962 -121797.7898 2116.0483 739.3504 0.0000 30770.0381 -66826.9047 299.6340 -66607.1924 -66624.1121 299.8918 -330.5829 -321.1800 474589.9972 -40.8556 -40.0180 PRESSURE: 268250 -190.149 -40.8166 336.161 -103.304 -215.185 -1.8314 630.219 153.473 136.02 GPRESSURE: 268250 -147.703 -173.645 416.217 -218.049 -237.025 9.22249 562.8 270.792 124.452 PRESSAVG: 268250 52.1327 -114.193 218.064 -214.187 78.8111 -173.928 476.288 44.6967 96.6121 GPRESSAVG: 268250 57.6502 -118.236 210.136 -217.617 78.4127 -165.951 476.824 47.1953 86.8824 ENERGY: 268250 2835.0724 12059.7115 6311.7678 249.0946 -121911.3551 2149.7285 720.8782 0.0000 30903.7247 -66681.3774 300.9358 -66467.7840 -66462.8016 300.7454 -89.7714 -86.7587 474130.7342 75.8520 74.3151 TCL: membrane dimensions at step 17300: {16.6035009896 -16.2094902896} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4633 4636 4660 4663 4669 4690 4726 4747 4768 4846 4900 4915 5023 5083 5173 5233 5275 5281 5284 5329 5422 5449 5485 5491 5533 5626 5836 5905 6043 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10161 10200 10227 10236 10242 10275 10293 10338 10374 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14928 14979 14982 15027 15030 15042 15069 15132 15264 15324 15333 15372 15384 15414 15492 15507 15555 15633 15693 15804 16086 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19396 19501 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4471 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5317 5356 5395 5404 5434 5548 5686 5767 5875 9855 9876 9909 9912 9936 9972 10011 10119 10128 10215 10239 10248 10287 10308 10341 10350 10455 10482 10509 10530 10560 10563 10587 10722 10860 14886 14916 14919 14931 14949 14994 14997 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15396 15486 15489 15513 15522 15549 15552 15612 15615 15618 15702 15744 15867 15984 18958 18982 19060 19090 19141 19150 19168 19177 19195 19234 19291 19333 19399 19411 19477 19519 19534 19546 19633 19744 19759 19786 19798 19900 19933 23392 24322 24979 25330 26653 27070 27346 27598 27850 28240 30792 30876 30882 30969 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 17300 PRESSURE: 268300 -242.774 57.5308 -13.0486 138.087 -602.713 -65.4217 102.268 226.549 231.716 GPRESSURE: 268300 -177.044 88.1088 156.195 145.889 -653.181 -62.9495 163.828 261.13 261.329 PRESSAVG: 268300 -81.7876 -29.9971 54.2279 -36.6163 -65.2367 -96.2644 294.836 101.368 -8.18562 GPRESSAVG: 268300 -86.2593 -27.0571 65.6443 -50.1589 -66.7727 -96.4532 287.115 112.327 -5.17342 ENERGY: 268300 2762.1359 12080.6674 6307.2892 263.7297 -122096.9538 2239.3368 693.8531 0.0000 30982.0927 -66767.8489 301.6990 -66549.0167 -66561.4444 300.7584 -204.5905 -189.6321 474815.7123 -51.7367 -52.7352 PRESSURE: 268350 108.786 -131.316 -362.833 256.845 379.276 -200.277 5.49043 -83.731 498.454 GPRESSURE: 268350 82.2083 -150.281 -325.113 266.348 419.105 -214.786 80.3337 84.8971 507.352 PRESSAVG: 268350 26.4431 59.345 -160.952 308.413 -13.7979 -109.204 83.5057 104.489 66.5482 GPRESSAVG: 268350 27.2249 71.4406 -171.216 312.012 -15.9585 -123.068 90.3535 103.564 66.0557 ENERGY: 268350 2756.5402 12133.2909 6312.5829 238.0142 -122185.9604 2343.1139 717.1022 0.0000 30989.9775 -66695.3386 301.7758 -66478.2509 -66482.6851 301.6632 328.8385 336.2217 474094.6199 26.3978 25.7740 TCL: membrane dimensions at step 17400: {16.6058134426 -16.2194198517} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4633 4636 4660 4669 4690 4747 4768 4846 4900 4915 5023 5083 5173 5233 5275 5281 5284 5329 5422 5449 5485 5491 5533 5626 5836 5905 6043 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10161 10200 10227 10275 10293 10338 10374 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14928 14979 14982 15027 15030 15042 15132 15264 15324 15372 15384 15414 15492 15555 15633 15693 15804 16086 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19396 19501 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4897 4909 4921 4957 4966 5053 5068 5092 5107 5194 5197 5224 5239 5254 5356 5404 5434 5548 5686 5767 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10119 10128 10215 10239 10248 10308 10341 10350 10455 10482 10509 10530 10560 10563 10587 10698 10722 14886 14916 14919 14931 14949 14994 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15327 15396 15420 15477 15486 15489 15513 15522 15549 15552 15612 15615 15702 15744 15849 15867 15963 15984 18958 18982 19021 19060 19090 19138 19141 19150 19168 19177 19195 19234 19267 19288 19291 19333 19399 19411 19477 19519 19534 19546 19633 19744 19759 19786 19798 19900 19933 23392 24322 24979 25330 25456 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36657 39802 TCL: Reassign waters to push at step: 17400 PRESSURE: 268400 -252.775 -199.804 -100.785 75.6075 453.239 -191.202 94.06 -283.712 -233.443 GPRESSURE: 268400 -168.173 -250.425 -170.365 152.672 309.644 -224.978 84.8718 -267.248 -111.628 PRESSAVG: 268400 8.12808 -44.1046 -275.62 288.71 5.07915 -72.5669 54.935 -59.8864 10.529 GPRESSAVG: 268400 15.3804 -59.4126 -274.641 290.868 1.1017 -60.9646 59.9473 -55.8528 11.1498 ENERGY: 268400 2739.5929 12126.6771 6307.9946 267.8032 -121812.2613 2256.2186 759.0749 0.0000 30714.2802 -66640.6199 299.0911 -66422.4391 -66427.8390 300.9355 -10.9931 9.9476 474302.8373 7.9121 9.2106 PRESSURE: 268450 -1.0214 -40.4755 -18.8368 72.3277 -645.1 86.8844 -55.505 -70.5834 -331.088 GPRESSURE: 268450 68.3949 -58.6986 -240.641 156.721 -563.411 70.5057 51.3135 -18.7521 -341.045 PRESSAVG: 268450 34.0897 -210.324 -148.308 -32.2337 1.7151 63.2326 -55.2637 -93.04 -80.643 GPRESSAVG: 268450 28.441 -204.708 -140.636 -31.126 7.9885 68.3876 -55.9091 -94.0756 -83.6329 ENERGY: 268450 2760.2247 11999.8930 6233.7020 263.8218 -121424.7623 1886.0428 711.3824 0.0000 30871.3180 -66698.3776 300.6203 -66483.6055 -66476.7181 300.7462 -325.7363 -278.6871 474663.1110 -14.9461 -15.7345 TCL: membrane dimensions at step 17500: {16.5848167139 -16.2009353525} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4498 4525 4534 4549 4573 4633 4636 4660 4669 4690 4747 4768 4846 4900 4915 5023 5083 5173 5233 5275 5284 5329 5422 5449 5491 5533 5539 5626 5737 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10161 10200 10227 10242 10245 10275 10293 10338 10374 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14928 14979 14982 15027 15030 15042 15054 15132 15291 15324 15372 15414 15492 15555 15633 15693 15804 16086 16143 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19501 19510 19525 21124 23035 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4897 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5404 5434 5548 5686 5767 5875 9855 9876 9906 9909 9912 9930 9936 9972 10011 10119 10128 10239 10248 10308 10341 10350 10455 10482 10509 10530 10563 10689 10698 10722 10917 14886 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15327 15396 15477 15486 15489 15513 15522 15549 15552 15612 15618 15702 15849 15867 15963 15984 18958 18982 19021 19060 19090 19141 19150 19168 19177 19195 19234 19267 19291 19333 19399 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19900 19933 23392 24322 24979 25330 25423 25456 26653 26722 27346 27598 27850 28240 30792 30876 30882 30969 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36657 39802 TCL: Reassign waters to push at step: 17500 PRESSURE: 268500 3.26569 191.928 -60.5958 -21.7499 371.141 -50.7267 -138.431 -65.3843 -323.27 GPRESSURE: 268500 70.5071 144.676 -181.007 -40.2911 296.556 102.817 -47.9546 -144.191 -202.236 PRESSAVG: 268500 -23.9874 86.342 -78.8024 40.8645 69.8294 -87.5579 -149.108 -163.655 -16.7017 GPRESSAVG: 268500 -28.8346 78.4885 -81.0569 44.3532 70.7842 -89.3251 -153.21 -162.485 -9.36036 TIMING: 268500 CPU: 511.597, 0.0274962/step Wall: 511.597, 0.0274962/step, 1.78344 hours remaining, 87656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 268500 2872.7130 12023.3369 6289.9173 234.5240 -121732.3254 2032.7003 716.3750 0.0000 30808.3038 -66754.4551 300.0067 -66542.9303 -66525.6058 299.8995 17.0456 54.9425 474276.6745 9.7134 10.8631 PRESSURE: 268550 44.1421 341.997 104.484 185.098 -392.932 472.546 1.82315 678.872 -226.093 GPRESSURE: 268550 41.8596 405.847 -71.4459 51.6538 -304.098 479.074 89.1642 510.784 -202.566 PRESSAVG: 268550 -0.818178 170.729 103.807 -83.793 -26.3067 -49.5595 -9.66701 18.7076 -56.4195 GPRESSAVG: 268550 -5.07261 173.685 97.1431 -82.797 -33.9256 -38.5196 -5.64927 21.8259 -54.8232 ENERGY: 268550 2865.6403 12023.7533 6303.8939 254.8523 -121778.0699 2111.3779 725.1629 0.0000 30742.9188 -66750.4703 299.3699 -66534.1764 -66534.5136 299.4320 -191.6275 -154.9349 474343.9761 -27.8481 -31.2738 TCL: membrane dimensions at step 17600: {16.6445480882 -16.2092560758} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4498 4525 4549 4573 4594 4633 4636 4660 4669 4690 4747 4768 4846 4900 4915 5023 5083 5173 5233 5275 5284 5329 5422 5449 5491 5533 5539 5626 5836 5905 6043 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10161 10200 10227 10236 10242 10245 10275 10293 10338 10374 10416 10671 10740 10797 14871 14874 14880 14889 14904 14910 14925 14928 14979 14982 15027 15030 15042 15054 15132 15264 15291 15324 15372 15384 15414 15492 15555 15633 15693 15804 16086 16143 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19501 19510 19525 21124 23035 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4897 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5251 5254 5356 5404 5434 5548 5686 5767 5875 9855 9876 9894 9906 9909 9912 9930 9936 9954 9972 10011 10119 10128 10215 10239 10248 10287 10308 10335 10341 10350 10455 10482 10509 10530 10563 10587 10590 10689 10698 10722 10917 14886 14916 14919 14931 14949 14997 15039 15063 15066 15078 15177 15180 15186 15249 15282 15396 15486 15489 15513 15522 15549 15552 15612 15618 15702 15711 15777 15867 15984 18958 18982 19021 19060 19090 19138 19141 19150 19168 19177 19195 19234 19291 19333 19399 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19900 19933 23392 24142 24322 24979 25330 25423 26653 26722 27346 27598 27850 28240 30792 30876 30882 30969 32738 32765 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 17600 PRESSURE: 268600 142.864 -77.4057 -182.115 64.117 -166.963 -145.947 -99.9394 94.9768 -551.788 GPRESSURE: 268600 142.828 -188.735 -287.101 50.8206 -83.2148 -257.56 -133.181 22.2873 -546.598 PRESSAVG: 268600 44.1525 -34.2551 12.3994 -14.0263 -66.913 -3.21342 42.5571 224.307 31.5457 GPRESSAVG: 268600 42.8629 -34.2398 18.3874 -18.5717 -57.099 -4.79273 28.8315 208.884 29.6395 ENERGY: 268600 2716.5851 12064.6076 6277.6441 251.7334 -121836.9891 2110.8893 697.9730 0.0000 30836.9194 -66880.6372 300.2853 -66662.2320 -66670.9023 299.6206 -191.9625 -162.3281 474083.6491 2.9284 5.1345 PRESSURE: 268650 -361.252 65.5421 -238.949 36.0925 -22.8156 -218.955 -63.9402 -12.7629 -332.994 GPRESSURE: 268650 -397.88 188.467 -176.652 84.0075 76.6007 -135.438 -31.6038 77.0996 -329.87 PRESSAVG: 268650 39.0882 -71.2032 77.3712 5.91857 116.821 7.85665 182.986 206.628 -51.746 GPRESSAVG: 268650 37.6631 -69.3753 70.3123 5.09781 123.072 4.62664 193.873 217.222 -55.9343 ENERGY: 268650 2805.3613 11987.0576 6269.9245 256.6935 -122106.9711 2261.8849 731.7012 0.0000 30913.8898 -66880.4583 301.0348 -66665.8327 -66661.3550 299.4078 -239.0205 -217.0496 473669.0725 34.7209 34.9336 TCL: membrane dimensions at step 17700: {16.6819302119 -16.1716480948} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4498 4525 4549 4573 4594 4633 4636 4660 4669 4690 4747 4768 4846 4900 4915 5023 5083 5173 5233 5275 5281 5284 5329 5407 5422 5491 5533 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10161 10200 10227 10236 10242 10245 10275 10293 10338 10374 10416 10671 10740 10797 11115 14871 14874 14880 14889 14904 14910 14925 14928 14982 15027 15030 15042 15054 15069 15132 15264 15291 15324 15372 15414 15492 15555 15633 15693 15804 16086 18949 18952 19018 19114 19117 19126 19132 19270 19300 19360 19375 19390 19396 19501 19525 21124 23035 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5395 5404 5434 5548 5686 5875 9855 9867 9876 9894 9906 9909 9912 9930 9936 9972 10011 10119 10128 10215 10239 10248 10308 10335 10341 10350 10455 10482 10509 10530 10563 10587 10590 10698 10722 10860 10917 14886 14916 14919 14931 14949 14973 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15396 15486 15489 15513 15522 15549 15552 15612 15618 15642 15702 15711 15777 15849 15867 15984 18958 18982 19021 19060 19090 19138 19141 19150 19168 19177 19195 19234 19291 19399 19411 19477 19519 19534 19546 19633 19744 19759 19786 19798 19900 19933 23392 24142 24979 25330 25423 26653 27346 27598 27850 28240 30792 30876 30882 30969 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39802 TCL: Reassign waters to push at step: 17700 PRESSURE: 268700 176.676 47.3531 96.6402 -70.5309 223.625 -106.632 216.537 -39.0198 408.644 GPRESSURE: 268700 317.363 -23.5964 172.879 -25.1728 256.925 -119.27 223.787 -102.84 340.357 PRESSAVG: 268700 -48.9661 47.895 -110.191 -70.1789 33.844 -157.063 58.9969 -6.5479 -63.5792 GPRESSAVG: 268700 -46.7473 52.7998 -109.819 -70.0617 30.6735 -154.657 61.788 -8.4144 -63.3914 ENERGY: 268700 2737.2614 12066.7523 6245.9738 271.0203 -121860.6080 2186.8377 710.9319 0.0000 30657.3629 -66984.4677 298.5368 -66769.5655 -66766.8116 300.2915 269.6484 304.8819 474562.3868 -26.2337 -26.4884 PRESSURE: 268750 -57.2879 27.7237 196.429 -67.7231 -218.503 102.348 -126.089 -24.374 101.78 GPRESSURE: 268750 -112.802 -82.3732 179.498 -110.189 -122.066 189.918 -92.5619 83.3364 150.385 PRESSAVG: 268750 8.59756 -44.9263 139.505 -160.536 4.37147 6.09127 39.3691 -22.6789 37.4998 GPRESSAVG: 268750 6.00768 -47.185 147.821 -168.705 1.15212 7.17805 24.4492 -22.5647 39.3611 ENERGY: 268750 2812.7984 11965.0123 6281.5531 227.6041 -121499.2117 1841.1997 709.7847 0.0000 30725.1015 -66936.1579 299.1964 -66721.7643 -66719.5995 298.8338 -58.0036 -28.1607 474670.4622 16.8229 15.5070 TCL: membrane dimensions at step 17800: {16.7132853883 -16.2024391086} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4498 4525 4549 4573 4594 4633 4636 4642 4660 4669 4690 4726 4747 4768 4846 4900 4915 4975 5023 5083 5173 5233 5275 5281 5284 5329 5422 5485 5491 5533 5539 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10161 10200 10227 10236 10242 10275 10293 10338 10374 10416 10671 10740 10797 11115 14871 14874 14880 14889 14904 14910 14925 14928 14982 15030 15042 15054 15069 15120 15132 15264 15291 15324 15372 15384 15414 15492 15555 15633 15693 15804 16086 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19375 19390 19396 19501 19525 21124 23035 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 4996 5068 5092 5107 5194 5197 5224 5239 5254 5356 5395 5404 5434 5548 5686 5767 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10119 10128 10239 10248 10308 10341 10350 10455 10482 10509 10530 10563 10584 10587 10590 10689 10698 10722 10860 14886 14916 14919 14931 14949 15039 15063 15066 15078 15177 15180 15249 15282 15396 15420 15486 15489 15513 15522 15549 15552 15612 15702 15711 15744 15777 15849 15867 15984 18958 18982 19021 19048 19060 19090 19141 19150 19168 19177 19195 19234 19291 19333 19399 19411 19477 19534 19546 19633 19744 19759 19786 19798 19900 19933 23392 24322 24979 25330 25423 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 17800 PRESSURE: 268800 -80.6427 125.587 83.5119 220.775 214.881 225.087 -350.514 24.6508 -80.5992 GPRESSURE: 268800 41.5183 11.2342 141.296 309.207 123.651 227.147 -307.242 -12.8947 24.1724 PRESSAVG: 268800 -78.9908 -59.1288 245.595 -38.6628 -52.2331 143.258 -182.464 -105.949 -61.7935 GPRESSAVG: 268800 -81.1295 -63.2162 244.064 -34.2201 -56.2857 142.942 -172.383 -97.3415 -56.3466 ENERGY: 268800 2715.5140 12104.1894 6286.8918 254.6363 -121775.4003 2089.8709 723.1307 0.0000 30804.9391 -66796.2281 299.9739 -66579.1985 -66589.8315 298.8786 17.8797 63.1139 475098.6609 -64.3391 -64.5873 PRESSURE: 268850 225.669 -203.163 -125.28 -192.2 -257.044 271.539 -36.0742 211.962 207.245 GPRESSURE: 268850 267.942 -238.397 -70.3041 -128.141 -189.559 240.197 -60.2804 259.261 194.362 PRESSAVG: 268850 -1.8359 12.091 59.4315 44.7308 13.6852 163.347 -99.9696 38.5061 -125.335 GPRESSAVG: 268850 3.65035 14.4476 57.3733 48.782 11.2743 167.442 -108.771 28.6385 -120.64 ENERGY: 268850 2714.2152 12081.5525 6317.8357 250.2954 -121798.6802 2172.6778 711.6454 0.0000 30706.5010 -66843.9573 299.0153 -66631.6242 -66619.4999 299.3121 58.6235 90.9150 474514.1926 -37.8285 -35.2385 TCL: membrane dimensions at step 17900: {16.7352458064 -16.2074870606} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4549 4573 4594 4633 4636 4660 4669 4690 4747 4768 4846 4900 4915 4975 5023 5083 5173 5233 5275 5281 5284 5329 5422 5485 5491 5533 5539 5626 5836 5905 5908 6043 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10161 10200 10227 10242 10275 10293 10338 10374 10416 10671 10740 10797 11115 14871 14874 14880 14889 14904 14910 14925 14928 14982 15030 15042 15054 15132 15264 15291 15324 15372 15414 15435 15492 15555 15633 15693 15804 16086 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19486 19501 19525 19540 21124 23035 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5404 5434 5548 5632 5686 5767 5875 9855 9876 9894 9903 9906 9909 9912 9930 9936 9972 10011 10119 10128 10239 10248 10308 10350 10455 10482 10509 10530 10563 10587 10689 10698 10722 14886 14916 14919 14931 14949 14997 15039 15063 15066 15078 15093 15177 15180 15186 15249 15282 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15618 15702 15711 15744 15777 15984 18958 18982 19021 19060 19090 19138 19141 19150 19168 19177 19195 19234 19267 19276 19291 19333 19399 19411 19477 19519 19534 19546 19633 19744 19759 19786 19798 19900 19933 23392 24142 24322 24979 25330 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 17900 PRESSURE: 268900 -173.66 -312.333 -425.137 -219.255 -146.499 -93.5841 -75.3872 -206.504 -306.168 GPRESSURE: 268900 -258.071 -328.915 -346.732 -284.107 -201.746 -126.931 -75.9703 -71.1294 -136.034 PRESSAVG: 268900 54.9582 -105.957 -196.302 -91.2286 1.03333 -11.8964 131.434 -20.5297 21.8382 GPRESSAVG: 268900 55.2514 -106.475 -195.526 -96.0651 -8.06441 -19.6493 133.519 -15.582 26.6596 ENERGY: 268900 2833.2040 12003.6796 6293.2437 246.7642 -121733.1183 2107.9215 707.2259 0.0000 30741.4611 -66799.6184 299.3557 -66579.2967 -66596.4812 299.7461 -208.7758 -198.6170 474249.4572 25.9432 24.6155 PRESSURE: 268950 290.971 -318.039 -208.961 -152.713 84.2454 3.19025 63.7307 -193.549 166.374 GPRESSURE: 268950 330.399 -290.209 -338.426 -72.1542 189.361 89.1077 127.965 -239.021 76.8137 PRESSAVG: 268950 -13.7832 -159.772 -393.806 -39.2802 42.2936 81.7879 -60.515 -93.6731 -21.3823 GPRESSAVG: 268950 -14.6824 -161.471 -394.351 -43.1452 54.1034 94.8456 -64.8167 -93.6049 -30.0855 ENERGY: 268950 2783.8210 12188.4784 6328.8071 240.8958 -122004.1242 2249.3091 705.6279 0.0000 30709.7543 -66797.4306 299.0470 -66577.9952 -66593.8749 299.8589 180.5302 198.8579 474407.9532 2.3760 3.1119 TCL: membrane dimensions at step 18000: {16.7224446721 -16.2123639211} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4498 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4846 4900 4915 5023 5173 5233 5275 5284 5329 5410 5422 5485 5491 5533 5539 5626 5737 5800 5836 5905 5908 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10161 10200 10227 10245 10275 10293 10338 10374 10416 10671 10740 11115 14871 14874 14880 14889 14904 14910 14925 14928 14979 14982 15027 15030 15042 15054 15132 15264 15291 15324 15372 15384 15414 15492 15507 15555 15633 15693 15804 16086 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19486 19501 19525 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5092 5107 5194 5197 5224 5239 5254 5356 5434 5548 5632 5686 5875 9855 9861 9867 9876 9894 9903 9906 9909 9912 9936 9972 10011 10119 10128 10215 10239 10248 10308 10350 10455 10482 10509 10518 10530 10563 10587 10689 10698 10722 14886 14916 14919 14931 14949 14997 15039 15063 15066 15078 15177 15180 15249 15282 15396 15477 15486 15489 15513 15522 15549 15552 15612 15702 15711 15744 15867 15909 15948 15984 18958 18982 19021 19060 19090 19138 19141 19150 19168 19177 19195 19234 19291 19333 19399 19411 19477 19519 19534 19546 19633 19759 19786 19798 19900 23392 24142 24979 25330 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 18000 PRESSURE: 269000 289.73 24.1066 -124.473 186.688 288.596 -142.057 -67.326 -313.816 400.834 GPRESSURE: 269000 390.018 -116.068 -112.567 81.6953 286.243 -129.128 -38.4388 -199.346 427.099 PRESSAVG: 269000 1.17281 -23.732 4.07359 112.614 7.67268 40.8495 160.736 -106.185 25.7266 GPRESSAVG: 269000 4.67405 -30.0471 -1.77027 130.983 0.682809 33.7634 160.595 -95.1203 26.3816 TIMING: 269000 CPU: 525.317, 0.0274395/step Wall: 525.317, 0.0274395/step, 1.77595 hours remaining, 87807 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 269000 2791.6748 12017.6735 6306.8042 247.9321 -121971.2763 2367.8897 699.9077 0.0000 30904.7058 -66634.6884 300.9454 -66420.4134 -66417.2227 300.3441 326.3863 367.7863 473901.9458 11.5240 10.5795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 269000 WRITING COORDINATES TO DCD FILE AT STEP 269000 WRITING COORDINATES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 269050 -506.083 -325.04 437.169 -233.14 -433.314 -313.923 60.8536 -361.89 -229.442 GPRESSURE: 269050 -524.661 -335.331 515.722 -209.18 -357.36 -300.605 141.073 -486.167 -247.929 PRESSAVG: 269050 -17.6425 -32.9066 231.365 130.893 48.7232 -161.528 102.201 -257.307 7.51732 GPRESSAVG: 269050 -16.0185 -28.5251 219.939 123.862 53.7284 -167.254 105.525 -269.371 3.17778 ENERGY: 269050 2857.6352 12043.0705 6336.1091 253.1961 -121737.5091 2278.5710 714.8602 0.0000 30702.9744 -66551.0926 298.9810 -66334.1886 -66341.3768 300.5457 -389.6129 -376.6497 474723.8847 12.8660 13.6292 TCL: membrane dimensions at step 18100: {16.7349867056 -16.2437085} TCL: Waters to push Up: 4438 4453 4474 4489 4498 4549 4561 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4846 4900 4915 4975 5023 5080 5173 5233 5275 5284 5329 5410 5422 5485 5533 5626 5737 5836 5905 5908 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10161 10200 10227 10245 10275 10293 10338 10374 10416 10671 10740 14871 14880 14889 14904 14910 14925 14928 15027 15030 15042 15054 15132 15264 15291 15324 15372 15408 15414 15435 15492 15555 15633 15693 15804 16086 16143 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19486 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5224 5239 5251 5254 5356 5404 5434 5548 5632 5686 5875 9855 9876 9894 9903 9906 9909 9912 9930 9936 9954 9972 10011 10119 10128 10215 10239 10248 10308 10341 10350 10455 10482 10509 10530 10560 10563 10587 10689 10698 10722 14886 14916 14919 14931 14949 14997 15039 15063 15066 15078 15177 15180 15249 15282 15327 15396 15477 15486 15489 15513 15522 15549 15552 15612 15702 15711 15849 15984 18958 18982 19021 19048 19060 19090 19138 19141 19150 19168 19177 19195 19234 19291 19333 19357 19399 19411 19477 19519 19534 19633 19744 19759 19786 19798 19900 19933 23392 24142 24979 25423 25456 26653 27346 27598 27850 28240 30792 30876 30882 30969 32738 32765 32801 32807 32810 32894 34603 34663 34690 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 18100 PRESSURE: 269100 -3.4827 -154.479 208.462 -25.1331 69.0544 148.962 -173.534 116.135 -281.001 GPRESSURE: 269100 138.278 62.9559 265.319 -108.203 -7.54923 86.364 -196.53 182.543 -318.936 PRESSAVG: 269100 26.5857 -35.8996 510.242 51.9296 -24.5326 135.108 23.2278 94.3357 33.826 GPRESSAVG: 269100 22.8518 -41.1099 510.689 53.6573 -21.7141 137.573 10.4501 90.9556 35.0339 ENERGY: 269100 2722.7629 11915.5176 6353.2266 250.1948 -121678.4037 2195.8848 700.5092 0.0000 30918.1875 -66622.1203 301.0767 -66409.1030 -66400.3979 300.4971 -71.8098 -62.7357 474175.8671 11.9597 12.0572 PRESSURE: 269150 -264.283 -98.0025 -311.978 4.44565 41.9588 168.93 -289.914 228.079 73.7887 GPRESSURE: 269150 -206.806 -111.542 -333.698 85.511 47.0223 167.269 -195.004 134.048 101.542 PRESSAVG: 269150 -132.156 -143.857 -53.7588 -4.80431 -38.0111 -4.86084 -159.088 29.2606 -21.7599 GPRESSAVG: 269150 -127.374 -138.407 -52.8036 -0.265285 -38.9961 -7.71895 -146.534 37.2514 -27.3823 ENERGY: 269150 2695.3719 12125.6813 6310.8089 276.1652 -121775.3457 2166.4145 712.8060 0.0000 30702.1273 -66785.9707 298.9727 -66567.0165 -66578.4545 300.6293 -49.5119 -19.4141 474168.9675 -63.9757 -64.5842 TCL: membrane dimensions at step 18200: {16.7039204985 -16.2139341825} TCL: Waters to push Up: 4438 4453 4489 4498 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4846 4900 4915 5023 5080 5173 5275 5284 5329 5410 5422 5485 5491 5533 5626 5737 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10161 10200 10227 10236 10275 10293 10338 10374 10416 10671 10740 14871 14880 14889 14904 14910 14925 14928 14979 15027 15030 15042 15054 15060 15132 15264 15291 15324 15372 15384 15408 15414 15435 15492 15507 15555 15633 15693 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5374 5404 5434 5548 5632 5686 5875 9855 9867 9876 9894 9906 9909 9912 9930 9936 9972 10011 10119 10128 10239 10248 10287 10308 10341 10350 10455 10482 10509 10530 10563 10584 10587 10689 10698 10722 14886 14916 14919 14931 14949 14997 15039 15063 15066 15078 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15549 15552 15612 15618 15702 15711 15744 15849 15867 15963 15984 18958 18982 19021 19060 19090 19138 19141 19150 19168 19177 19195 19234 19291 19333 19357 19399 19411 19477 19519 19534 19633 19744 19759 19786 19798 19900 19933 23392 24142 24979 25423 26653 27346 27598 27850 28240 30792 30876 30882 30969 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 18200 PRESSURE: 269200 100.686 12.09 -89.2182 1.14883 210.695 -331.39 0.00462015 -240.044 -104.35 GPRESSURE: 269200 34.2326 79.4411 -102.107 36.9768 263.841 -431.952 38.3638 -150.411 16.3988 PRESSAVG: 269200 29.0018 -179.029 -213.851 -121.719 -101.223 -84.8622 -201.465 26.4226 -45.4383 GPRESSAVG: 269200 20.8014 -181.293 -211.282 -120.167 -97.9792 -87.9499 -220.938 24.9504 -40.4256 ENERGY: 269200 2812.0447 12006.1187 6317.2826 248.1572 -121952.8527 2257.0594 681.6539 0.0000 30870.9323 -66759.6037 300.6165 -66547.2704 -66536.3192 299.9673 69.0101 104.8243 474499.0027 -39.2200 -39.2011 PRESSURE: 269250 -739.785 80.2126 -6.93772 92.1201 -73.2266 135.737 340.099 203.589 -471.461 GPRESSURE: 269250 -620.191 11.9863 -57.0453 118.309 -32.1636 -114.211 444.546 333.21 -553.347 PRESSAVG: 269250 36.901 -15.3416 -149.726 -35.0616 18.2328 -81.0733 109.483 4.23328 -47.4168 GPRESSAVG: 269250 45.8654 -15.1003 -149.638 -40.276 15.2923 -72.4796 118.197 7.40709 -53.4484 ENERGY: 269250 2816.8557 11960.9272 6355.9366 239.2823 -121937.8593 2188.6845 728.5827 0.0000 30977.6005 -66669.9898 301.6552 -66452.0332 -66461.4418 300.2270 -428.1575 -401.9006 474684.8144 2.5723 2.5698 TCL: membrane dimensions at step 18300: {16.7030704759 -16.1778586586} TCL: Waters to push Up: 4438 4453 4489 4498 4549 4573 4594 4633 4636 4660 4669 4690 4726 4747 4768 4846 4900 4915 4975 5023 5080 5173 5275 5284 5329 5410 5422 5491 5533 5539 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10161 10200 10227 10236 10275 10293 10305 10338 10374 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14979 15030 15042 15054 15132 15264 15291 15324 15372 15384 15408 15414 15492 15507 15555 15633 15693 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5374 5434 5548 5632 5686 5875 9855 9876 9894 9903 9906 9909 9912 9930 9936 9972 10011 10119 10128 10215 10239 10248 10287 10308 10335 10341 10350 10455 10482 10509 10530 10563 10584 10587 10689 10698 10722 10860 14886 14916 14919 14931 14949 14973 14997 15039 15063 15066 15078 15177 15180 15186 15249 15282 15309 15327 15396 15438 15477 15486 15489 15513 15522 15549 15552 15612 15702 15711 15777 15849 15984 18958 18982 19021 19060 19090 19138 19141 19150 19177 19195 19234 19267 19291 19333 19399 19411 19477 19519 19534 19546 19633 19744 19759 19786 19798 19900 23392 24142 24979 25423 26653 27346 27598 27850 28240 30792 30876 30882 30969 32738 32801 32807 32810 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 18300 PRESSURE: 269300 348.532 -32.349 -40.4326 65.8078 353.455 -467.489 8.13315 -58.8219 425.42 GPRESSURE: 269300 534.19 29.8954 -84.1482 179.278 230.529 -405.425 62.1174 -155.576 470.512 PRESSAVG: 269300 -15.1941 3.80863 -72.0103 65.9344 22.3451 -172.917 133.033 59.08 23.4319 GPRESSAVG: 269300 -13.5366 5.73644 -77.7924 67.3889 25.4825 -175.712 127.801 44.0831 26.7106 ENERGY: 269300 2721.9825 12109.9847 6347.4590 266.3448 -122012.3293 2333.6550 728.6678 0.0000 30803.0575 -66701.1781 299.9556 -66485.1519 -66485.9909 299.7992 375.8023 411.7438 473774.6514 10.1943 12.8855 PRESSURE: 269350 -301.895 -260.893 156.078 -166.579 -583.297 -21.1811 -57.3806 237.804 409.667 GPRESSURE: 269350 -358.742 -256.168 92.9331 -185.578 -448.845 88.9077 34.9255 175.811 392.678 PRESSAVG: 269350 -70.9405 -118.62 36.8181 -22.3095 -73.5955 -232.48 18.7838 157.881 54.0873 GPRESSAVG: 269350 -68.3955 -111.322 48.5967 -17.3993 -74.0124 -230.915 15.3634 169.442 52.6208 ENERGY: 269350 2767.4479 12214.5833 6321.3180 253.5696 -121813.7812 2161.1663 697.5129 0.0000 30677.7165 -66720.4666 298.7350 -66503.9820 -66505.3249 299.6099 -158.5088 -138.3031 474652.3043 -30.1496 -29.9290 TCL: membrane dimensions at step 18400: {16.7716092622 -16.1501491925} TCL: Waters to push Up: 4438 4453 4465 4489 4498 4549 4573 4594 4633 4636 4660 4669 4747 4768 4846 4900 4915 5023 5080 5083 5173 5275 5284 5329 5410 5422 5491 5533 5539 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10161 10200 10227 10236 10245 10275 10293 10305 10338 10416 10671 10740 14871 14874 14880 14889 14904 14910 14925 14928 14958 14982 15030 15042 15054 15060 15069 15132 15264 15291 15324 15372 15408 15414 15492 15507 15555 15633 15693 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19375 19390 19396 19486 19510 19540 21124 25066 25207 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5224 5239 5251 5254 5356 5374 5434 5548 5632 5686 5803 5875 9855 9861 9876 9894 9903 9906 9909 9912 9930 9936 9972 10011 10104 10119 10128 10215 10239 10287 10308 10350 10455 10482 10509 10530 10563 10584 10587 10698 10722 10860 14886 14916 14919 14931 14949 14997 15039 15063 15066 15078 15177 15180 15249 15282 15309 15327 15396 15477 15486 15489 15513 15522 15549 15552 15612 15702 15711 15777 15849 15867 15984 18958 18982 19021 19060 19090 19138 19141 19150 19177 19195 19234 19291 19333 19399 19411 19477 19519 19534 19546 19633 19744 19759 19786 19798 19900 19933 23392 24142 24322 24979 25423 25456 26653 27346 27598 27850 28240 30792 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 18400 PRESSURE: 269400 348.335 -122.043 -20.2675 -50.7083 -113.328 243.001 -80.61 198.711 -187.594 GPRESSURE: 269400 322.992 -99.3602 -27.9811 -116.954 -97.2618 398.919 -130.406 107.863 -114.984 PRESSAVG: 269400 -0.182471 -174.714 163.548 -165.882 6.35878 195.89 -44.8991 346.7 17.9518 GPRESSAVG: 269400 -5.15464 -189.092 155.173 -170.513 3.41922 190.334 -45.5162 344.899 20.2049 ENERGY: 269400 2739.9289 12230.7785 6352.7954 251.0022 -121919.5764 2160.7144 739.4467 0.0000 30701.0072 -66743.9031 298.9618 -66525.5464 -66535.0492 300.3569 15.8041 36.9152 474515.9532 8.0427 6.1565 PRESSURE: 269450 189.023 -161.994 -271.379 -53.1638 -315.759 372.518 54.2852 112.933 -460.553 GPRESSURE: 269450 161.737 -118.215 -275.358 -114.696 -333.122 272.203 199.92 223.913 -405.901 PRESSAVG: 269450 -47.463 -223.398 -72.6766 -136.388 -4.50457 244.266 65.3585 71.2745 14.5848 GPRESSAVG: 269450 -52.9087 -224.415 -73.2267 -123.333 -2.24945 239.457 74.1099 67.2896 15.8526 ENERGY: 269450 2766.9059 12034.4942 6337.7692 268.1516 -121822.2554 2088.3824 736.7897 0.0000 30869.3838 -66720.3785 300.6014 -66506.2912 -66500.6687 301.1195 -195.7629 -192.4288 474617.7144 -12.4609 -13.1018 TCL: membrane dimensions at step 18500: {16.7908774547 -16.095332671} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4549 4573 4633 4636 4660 4669 4675 4726 4747 4768 4846 4900 4915 4975 5080 5083 5173 5233 5275 5284 5329 5422 5485 5491 5533 5539 5626 5737 5800 5836 5905 6043 6061 9852 9882 9888 9918 10035 10041 10056 10062 10149 10161 10227 10236 10293 10338 10374 10416 10671 10740 10797 14871 14880 14889 14904 14910 14925 14928 14958 14982 15030 15042 15054 15132 15264 15291 15324 15408 15414 15435 15492 15507 15555 15633 15693 15804 16086 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19348 19360 19390 19396 19486 19510 19540 21124 25066 25207 30783 30867 30894 30921 30945 32639 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5224 5239 5251 5254 5356 5374 5434 5548 5632 5686 5875 9855 9876 9894 9903 9906 9909 9912 9930 9936 9972 10011 10104 10119 10128 10239 10287 10308 10335 10341 10350 10455 10482 10509 10530 10563 10584 10587 10698 10722 10860 14886 14916 14919 14931 14949 14997 15039 15063 15066 15078 15177 15180 15249 15282 15327 15396 15477 15486 15489 15513 15522 15549 15552 15612 15702 15711 15777 15867 15909 15984 18958 18982 19021 19060 19090 19141 19150 19168 19177 19195 19234 19276 19291 19333 19399 19411 19477 19519 19534 19546 19633 19744 19759 19786 19798 19900 19933 23392 24142 24322 24979 25330 25423 26653 27346 27598 27850 28240 30792 30876 30882 32738 32765 32801 32807 32810 32843 34603 34663 34726 34732 34741 34762 34819 36567 36588 36615 36657 39331 39802 TCL: Reassign waters to push at step: 18500 PRESSURE: 269500 643.302 429.792 -302.836 437.535 184.691 156.987 58.6953 101.121 69.5074 GPRESSURE: 269500 618.737 510.16 -347.338 464.68 193.447 -25.6598 181.325 219.878 112.568 PRESSAVG: 269500 35.4746 52.5838 -151.606 102.506 7.57388 144.168 257.668 -21.6616 -71.9819 GPRESSAVG: 269500 41.3027 59.2916 -147.819 101.754 9.31556 140.331 257.566 -8.95887 -73.965 TIMING: 269500 CPU: 539.048, 0.0274631/step Wall: 539.048, 0.0274631/step, 1.77366 hours remaining, 87656 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 269500 2806.2210 12064.1707 6356.0623 251.9913 -121990.0936 2214.2471 726.4342 0.0000 30764.3202 -66806.6468 299.5783 -66592.8176 -66585.7686 300.5434 299.1667 308.2505 474078.3554 -9.6445 -7.7822 PRESSURE: 269550 -37.3205 220.36 -293.163 399.658 -364.993 -385.387 -50.8037 -189.511 141.795 GPRESSURE: 269550 -71.059 149.546 -225.845 246.302 -271.018 -290.1 -201.078 -291.282 164.193 PRESSAVG: 269550 14.8364 39.0107 -160.576 102.42 -40.7986 -217.027 199.85 -158.509 160.697 GPRESSAVG: 269550 13.0977 35.107 -159.67 101.434 -47.3982 -214.172 190.966 -170.1 163.942 ENERGY: 269550 2739.9532 12026.5146 6353.6870 250.9935 -121870.6065 2051.8230 710.2152 0.0000 30859.4875 -66877.9325 300.5051 -66662.7170 -66662.7835 299.7961 -86.8393 -59.2946 474585.0217 44.9115 43.2139 TCL: membrane dimensions at step 18600: {16.7686445128 -16.1003918368} TCL: Waters to push Up: 4438 4453 4465 4474 4489 4549 4573 4633 4636 4660 4669 4690 4747 4768 4846 4900 4915 4975 5023 5080 5083 5173 5275 5284 5329 5422 5485 5491 5533 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10161 10227 10245 10293 10338 10416 10671 10740 10797 14871 14880 14889 14904 14910 14925 14928 14958 14982 15030 15042 15069 15132 15264 15291 15324 15408 15414 15435 15492 15507 15555 15633 15693 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4804 4819 4855 4921 4957 4966 5068 5107 5194 5197 5224 5239 5251 5254 5356 5374 5404 5434 5548 5632 5686 5875 9855 9876 9894 9903 9906 9909 9912 9930 9972 10011 10104 10119 10128 10239 10287 10308 10335 10350 10455 10482 10509 10530 10551 10563 10584 10587 10689 10698 10722 14886 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15327 15396 15477 15486 15489 15513 15522 15549 15552 15612 15702 15711 15777 15849 15867 15963 15984 18958 18982 19060 19090 19141 19150 19168 19177 19195 19234 19276 19291 19333 19399 19411 19477 19516 19519 19534 19546 19633 19744 19759 19786 19798 19807 19900 19933 23392 24142 24322 24979 25423 25456 26653 27346 27598 27850 28240 30792 30876 30882 32738 32801 32807 32843 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 18600 PRESSURE: 269600 11.8566 -94.9218 155.175 6.34699 224.89 -389.814 -141.476 -61.4672 -91.8443 GPRESSURE: 269600 150.063 -197.351 190.367 -1.63992 140.049 -478.353 -124.54 -126.934 -42.1573 PRESSAVG: 269600 23.7485 -222.885 59.1316 -30.6906 62.7581 -330.578 -0.913673 -26.5536 49.5596 GPRESSAVG: 269600 26.387 -213.009 49.0932 -28.5317 62.5443 -325.975 8.11875 -24.669 47.644 ENERGY: 269600 2742.5249 12006.0504 6295.7621 258.8627 -122102.7212 2366.4325 718.7953 0.0000 30855.4829 -66858.8104 300.4661 -66646.2331 -66636.9047 300.0438 48.3008 82.6517 474760.0070 45.3554 45.5251 PRESSURE: 269650 1.83395 116.921 371.609 -19.9702 273.251 -47.471 -129.147 36.8477 60.7623 GPRESSURE: 269650 -74.4525 105.591 275.622 -58.1133 448.431 -55.8329 -93.8311 142.846 14.8352 PRESSAVG: 269650 -93.9325 -41.9618 276.83 -104.066 45.5113 -139.093 -167.181 60.3425 -18.4576 GPRESSAVG: 269650 -100.847 -50.1287 287.631 -110.608 50.4948 -142.15 -172.346 67.0408 -17.5101 ENERGY: 269650 2707.5667 12025.3993 6362.9108 237.1742 -121838.4969 2192.4421 733.7900 0.0000 30778.8809 -66800.3328 299.7201 -66588.9703 -66575.9759 298.9514 111.9490 129.6047 474923.4844 -22.2929 -22.6207 TCL: membrane dimensions at step 18700: {16.753470114 -16.116627393} TCL: Waters to push Up: 4438 4453 4474 4489 4498 4540 4549 4573 4633 4636 4660 4663 4669 4690 4747 4768 4846 4900 4915 4975 5023 5080 5173 5233 5275 5284 5329 5422 5485 5491 5533 5539 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10200 10227 10245 10275 10293 10338 10416 10671 10740 10797 14871 14880 14889 14904 14910 14925 14928 14958 14982 15030 15042 15054 15069 15132 15264 15291 15324 15384 15408 15414 15492 15507 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32639 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4804 4819 4855 4921 4957 4966 4984 5068 5107 5194 5197 5224 5239 5251 5254 5356 5374 5434 5548 5632 5686 5809 5875 9855 9876 9894 9903 9906 9909 9912 9930 9972 10011 10104 10119 10128 10239 10287 10308 10341 10350 10455 10482 10509 10530 10551 10563 10584 10587 10689 10698 10722 14886 14913 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15327 15396 15477 15486 15489 15513 15522 15549 15552 15612 15702 15711 15777 15867 15963 15984 18958 18982 19060 19090 19141 19150 19168 19177 19195 19234 19276 19291 19333 19399 19411 19477 19516 19519 19531 19534 19633 19744 19759 19786 19798 19807 19900 19933 23392 24142 24322 24979 25423 26653 27346 27598 27850 28240 30792 30876 30882 32738 32801 32807 32810 32855 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 18700 PRESSURE: 269700 76.7896 48.7732 365.061 -4.2641 -228.985 481.073 129.966 133.203 147.044 GPRESSURE: 269700 103.834 108.877 266.764 -0.952071 -179.868 453.771 128.765 126.175 137.416 PRESSAVG: 269700 25.774 60.3937 261.374 -62.4038 -163.048 49.644 -103.433 -99.2514 -58.2779 GPRESSAVG: 269700 29.9801 68.1875 256.045 -64.2697 -163.79 46.1365 -97.5956 -101.968 -65.0534 ENERGY: 269700 2733.8248 12099.9381 6304.9443 261.4076 -121647.7857 2152.9270 725.3928 0.0000 30758.2990 -66611.0522 299.5197 -66394.1754 -66406.1901 300.2725 -1.7171 20.4608 474768.6487 -65.1841 -66.2877 PRESSURE: 269750 -332.877 -65.4017 152.35 20.5862 204.661 312.136 281.652 7.35457 337.612 GPRESSURE: 269750 -331.101 -228.321 204.21 75.0085 242.172 313.232 101.345 53.1754 387.916 PRESSAVG: 269750 45.4145 -66.4069 140.268 -2.88635 43.4119 357.511 101.144 1.09745 51.825 GPRESSAVG: 269750 38.5936 -74.9841 144.042 -5.17737 45.8465 359.44 92.9698 -4.62979 52.0628 ENERGY: 269750 2800.4929 12025.4466 6334.8996 235.2869 -121873.3788 2201.1154 700.2810 0.0000 31014.2375 -66561.6190 302.0120 -66344.7515 -66356.5072 300.5265 69.7988 99.6625 474463.9908 46.8838 45.5010 TCL: membrane dimensions at step 18800: {16.7656743853 -16.0770806657} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4540 4549 4573 4633 4636 4660 4669 4726 4747 4768 4846 4900 4915 4975 5023 5080 5173 5233 5275 5284 5329 5407 5422 5485 5491 5533 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10200 10227 10242 10245 10293 10338 10374 10416 10671 10740 10797 11115 14871 14880 14889 14904 14910 14925 14928 14982 15030 15042 15054 15132 15291 15324 15333 15384 15408 15414 15435 15492 15507 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4804 4819 4855 4921 4957 4966 5068 5107 5194 5197 5224 5239 5251 5254 5356 5374 5434 5548 5632 5686 5875 9855 9876 9894 9903 9906 9909 9912 9936 9972 10011 10104 10119 10128 10239 10308 10350 10455 10482 10509 10530 10551 10563 10587 10698 10722 14886 14913 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15093 15177 15180 15249 15282 15327 15396 15477 15486 15489 15513 15522 15549 15552 15612 15702 15711 15744 15777 15867 15984 18958 18982 19021 19060 19090 19141 19150 19168 19177 19195 19234 19276 19291 19333 19399 19411 19477 19519 19534 19633 19744 19759 19786 19798 19900 19933 23392 24142 24322 24979 25423 26653 27346 27598 27850 28240 30792 30876 30882 32738 32801 32807 32810 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39331 39802 TCL: Reassign waters to push at step: 18800 PRESSURE: 269800 6.97896 -90.7275 30.6032 -141.054 357.121 153.21 446.061 102.737 119.945 GPRESSURE: 269800 -14.9298 -54.9339 -25.1615 -160.285 423.424 125.251 392.884 50.1179 147.197 PRESSAVG: 269800 46.9673 17.2606 -311.18 77.027 11.7643 175.244 61.4738 -17.6837 26.684 GPRESSAVG: 269800 48.0897 29.2079 -306.458 67.4763 15.9252 177.87 62.9072 -21.4678 20.4775 ENERGY: 269800 2761.5720 12089.4221 6332.7396 249.9176 -121987.4979 2347.3089 721.4749 0.0000 30944.1567 -66540.9061 301.3296 -66329.2562 -66320.8874 300.8171 161.3482 185.2305 474426.2058 28.4719 28.1641 PRESSURE: 269850 -320.844 565.599 95.1877 407.753 291.079 61.2539 187.229 107.216 -170.171 GPRESSURE: 269850 -285.929 583.88 132.143 266.997 304.789 106.737 153.309 155.787 -154.85 PRESSAVG: 269850 47.3269 207.376 -84.837 46.38 31.8915 10.6402 214.541 3.38011 20.3336 GPRESSAVG: 269850 45.6703 202.239 -87.792 56.6792 26.311 5.56842 211.701 7.9062 24.6816 ENERGY: 269850 2770.5913 11996.5689 6349.4800 248.5670 -121616.4877 2073.5031 716.2173 0.0000 31056.4944 -66405.0658 302.4235 -66188.9357 -66195.7939 301.5792 -66.6455 -45.3302 474705.9793 33.1840 32.2210 TCL: membrane dimensions at step 18900: {16.783124997 -16.0070098745} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4498 4540 4549 4573 4633 4636 4660 4663 4669 4726 4747 4768 4846 4900 4915 5023 5080 5083 5173 5233 5275 5284 5329 5407 5422 5485 5533 5626 5737 5800 5836 5905 5908 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10200 10227 10236 10242 10245 10293 10338 10416 10671 10740 11115 14871 14880 14889 14904 14910 14925 14928 14958 15030 15042 15054 15132 15291 15324 15372 15384 15408 15414 15435 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4804 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5374 5395 5404 5434 5548 5632 5686 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10104 10119 10128 10239 10308 10350 10482 10509 10530 10551 10563 10587 10689 10698 10722 14886 14913 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15327 15396 15477 15486 15489 15513 15522 15549 15552 15612 15702 15711 15777 15849 15867 15984 18958 18982 19060 19090 19138 19141 19150 19168 19177 19195 19234 19276 19291 19333 19411 19477 19516 19519 19534 19744 19759 19786 19798 19900 19933 23392 24142 24322 24979 25423 26653 27346 27598 27850 28240 30792 30876 30882 32738 32801 32807 32843 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 36744 39331 39802 TCL: Reassign waters to push at step: 18900 PRESSURE: 269900 -62.1879 73.1486 222.28 16.5918 105.56 201.826 -115.919 162.655 9.55932 GPRESSURE: 269900 -44.5403 -18.3156 266.018 97.5279 90.6953 200.255 -144.364 100.885 74.0691 PRESSAVG: 269900 -23.1062 100.364 106.654 -35.5697 -52.6277 -127.85 -19.7832 -123.685 -29.7224 GPRESSAVG: 269900 -19.7384 104.529 113.64 -26.0071 -60.4068 -133.874 -22.6985 -125.946 -25.4172 ENERGY: 269900 2682.6470 12062.5434 6323.2776 237.2103 -121581.7735 2161.2506 718.0031 0.0000 31009.3138 -66387.5277 301.9641 -66171.3731 -66176.3656 302.1638 17.6437 40.0747 474566.8809 -35.1521 -35.1875 PRESSURE: 269950 -159.099 -216.072 -143.359 -198.568 287.215 -294.419 -350.075 -180.842 -111.31 GPRESSURE: 269950 -71.0751 -176.61 -211.776 -172.444 182.558 -292.584 -343.082 -49.7705 -41.1683 PRESSAVG: 269950 66.3526 -113.054 203.012 -120.472 44.6141 -225.941 -180.541 -155.12 -88.4775 GPRESSAVG: 269950 63.7658 -126.464 202.102 -121.93 43.8588 -221.578 -173.64 -152.788 -90.6312 ENERGY: 269950 2729.5834 12018.9176 6331.9618 237.2543 -121586.5134 1992.8760 707.0808 0.0000 31090.2207 -66478.6189 302.7519 -66266.0058 -66258.1614 301.4310 5.6021 23.4381 474294.0201 7.4964 5.6645 TCL: membrane dimensions at step 19000: {16.7842001208 -15.9478634885} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4549 4573 4633 4636 4660 4663 4669 4726 4747 4768 4846 4900 4915 5023 5173 5275 5284 5329 5407 5422 5485 5491 5533 5626 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10200 10227 10242 10245 10293 10338 10401 10416 10671 10740 10797 11115 14871 14880 14889 14904 14910 14925 14928 14958 15030 15042 15054 15069 15132 15264 15267 15291 15324 15333 15372 15408 15414 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19486 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4804 4819 4855 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5374 5395 5434 5548 5632 5686 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10104 10119 10128 10239 10287 10308 10341 10350 10455 10482 10509 10530 10563 10584 10587 10689 10698 10722 11100 14886 14913 14916 14919 14931 14949 14973 14997 15039 15063 15066 15078 15177 15180 15249 15282 15327 15396 15477 15486 15489 15513 15522 15549 15552 15612 15702 15711 15777 15867 15909 15984 18958 18982 19021 19060 19090 19099 19141 19150 19168 19177 19195 19234 19267 19276 19291 19333 19399 19411 19477 19519 19534 19714 19744 19759 19786 19798 19900 19933 23392 24142 24322 24979 25423 26653 27346 27598 27850 28240 30792 30876 30882 32738 32801 32807 32855 32894 34603 34663 34726 34732 34741 34762 34819 36588 36657 39331 39802 TCL: Reassign waters to push at step: 19000 WRITING COORDINATES TO DCD FILE AT STEP 270000 WRITING COORDINATES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 270000 331.401 -79.3996 -27.5261 -57.3487 -5.9311 -226.854 153.851 -52.337 -267.687 GPRESSURE: 270000 307.752 -64.1755 -42.644 -102.444 120.291 -358.057 154.601 -22.1551 -270.824 PRESSAVG: 270000 23.0114 -204.133 -13.7916 -166.003 86.3523 -190.158 -61.583 -3.44458 180.239 GPRESSAVG: 270000 26.9058 -189.106 -8.20981 -172.181 84.8135 -189.025 -65.1152 2.06954 181.844 TIMING: 270000 CPU: 552.822, 0.0275476/step Wall: 552.822, 0.0275476/step, 1.77529 hours remaining, 87930 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270000 2792.4351 12051.4170 6349.1715 249.0847 -121812.9764 2282.3500 739.4432 0.0000 31037.3544 -66311.7205 302.2371 -66100.8937 -66086.3116 301.5435 19.2610 52.4065 474343.6650 96.5343 97.8545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 PRESSURE: 270050 -315.695 -211.325 -259.495 -335.578 4.96376 -106.49 61.6555 -25.046 -122.206 GPRESSURE: 270050 -275.223 -291.958 -226.8 -358.312 -83.8848 -273.019 156.856 62.793 19.7551 PRESSAVG: 270050 104.266 -165.224 -217.375 -234.097 16.559 -165.514 39.838 -59.5338 -29.0815 GPRESSAVG: 270050 103.207 -168.724 -235.799 -231.037 21.7794 -173.37 47.3579 -60.4162 -27.1365 ENERGY: 270050 2795.9501 11954.6312 6327.9269 252.7090 -121651.9434 2076.2970 737.4695 0.0000 31045.8101 -66461.1494 302.3195 -66245.5274 -66245.1977 301.9682 -144.3124 -113.1175 474577.2362 30.5812 32.6165 TCL: membrane dimensions at step 19100: {16.7891678949 -15.986998348} TCL: Waters to push Up: 4435 4438 4453 4489 4498 4540 4549 4573 4633 4636 4660 4663 4669 4726 4747 4768 4846 4900 4915 5023 5083 5173 5275 5284 5329 5407 5422 5485 5533 5626 5737 5800 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10161 10200 10227 10242 10245 10293 10338 10416 10671 10740 14871 14880 14889 14904 14910 14925 14928 14958 15030 15042 15054 15069 15132 15165 15291 15324 15372 15384 15408 15414 15435 15492 15507 15555 15633 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19486 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4804 4819 4855 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5374 5395 5434 5548 5632 5686 5803 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10104 10119 10128 10215 10239 10287 10308 10341 10350 10482 10509 10530 10560 10563 10584 10587 10689 10698 10722 14886 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15396 15477 15486 15489 15513 15522 15549 15552 15612 15702 15711 15777 15849 15867 15984 18958 18982 19021 19060 19090 19141 19150 19168 19177 19195 19234 19276 19291 19333 19399 19411 19477 19519 19534 19633 19714 19744 19759 19786 19798 19900 19933 23392 24142 24322 24979 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32810 34603 34663 34726 34732 34741 34762 34819 36588 36657 39331 39802 TCL: Reassign waters to push at step: 19100 PRESSURE: 270100 555.124 285.79 -582.891 84.7147 -493.377 -274.676 69.3056 15.0429 -98.4273 GPRESSURE: 270100 578.447 169.178 -542.911 234.734 -385.597 -279.482 -110.28 192.704 -191.021 PRESSAVG: 270100 -116.2 13.4172 -283.6 -191.478 53.2745 -245.596 198.144 -45.455 45.7069 GPRESSAVG: 270100 -111.6 6.24707 -272.562 -191.343 45.5525 -245.576 187.555 -40.7435 51.5245 ENERGY: 270100 2711.9889 11975.6353 6279.4817 252.1531 -121455.6718 2012.6618 745.3282 0.0000 30999.1252 -66479.2975 301.8648 -66266.2682 -66255.7960 301.0899 -12.2268 0.6094 474912.8264 -5.7397 -4.8409 PRESSURE: 270150 -248.771 -16.7982 -33.8809 -9.81346 -306.519 221.782 331.691 310.377 97.3686 GPRESSURE: 270150 -309.605 84.5114 -153.58 2.52601 -164.867 154.717 354.626 395.735 39.4899 PRESSAVG: 270150 10.7167 244.733 -237.051 145.066 -62.1015 -27.3877 355.506 213.617 -136.359 GPRESSAVG: 270150 10.0068 244.054 -250.427 146.577 -64.6985 -31.8111 355.932 218.839 -136.102 ENERGY: 270150 2861.1293 12102.4385 6299.1241 252.0801 -121793.1672 2111.8194 735.3322 0.0000 30998.6923 -66432.5514 301.8606 -66217.4432 -66213.5536 301.0250 -152.6404 -144.9940 474563.9531 -62.5814 -63.5980 TCL: membrane dimensions at step 19200: {16.7947081074 -15.9559456102} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4498 4540 4549 4573 4633 4636 4660 4663 4669 4726 4747 4768 4846 4900 4915 4975 5023 5173 5275 5284 5329 5407 5422 5485 5491 5533 5626 5737 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10149 10200 10227 10242 10275 10293 10338 10416 10671 10740 10797 11115 14871 14880 14904 14910 14925 14928 14982 15030 15042 15054 15132 15165 15291 15324 15372 15408 15414 15492 15507 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19396 19486 19510 19525 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 34633 34717 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5224 5239 5251 5254 5356 5374 5395 5434 5548 5632 5686 5803 5875 9855 9876 9894 9903 9906 9909 9912 9930 9936 9954 9972 10011 10104 10119 10128 10215 10239 10287 10308 10341 10350 10482 10509 10530 10563 10587 10689 10698 10722 10977 14886 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15327 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15777 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19168 19177 19195 19234 19276 19291 19333 19399 19411 19477 19519 19534 19744 19759 19786 19798 19900 23392 24142 24322 24979 25423 26653 26722 27346 27598 27850 30792 30876 30882 30969 32738 32801 32807 32810 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 19200 PRESSURE: 270200 -52.2274 -236.019 207.552 46.2449 -364.087 342.969 -131.618 86.4816 -142.903 GPRESSURE: 270200 -1.52356 -175.632 310.181 47.5291 -351.782 354.508 -225.455 121.223 -66.7942 PRESSAVG: 270200 -35.5757 -133.024 -9.88239 36.7383 -12.1795 270.942 -6.92518 210.854 -61.5767 GPRESSAVG: 270200 -33.3057 -134.425 0.430642 38.9521 -3.04459 264.52 -13.8269 185.799 -65.1372 ENERGY: 270200 2793.8723 12074.3272 6277.1037 254.8779 -121648.0968 2207.8596 728.5548 0.0000 30942.2222 -66369.2791 301.3107 -66151.1299 -66156.1767 301.6927 -186.4059 -140.0332 474253.2560 -36.4440 -33.8292 PRESSURE: 270250 -157.614 -84.8481 542.944 39.3483 -163.827 252.355 -25.8691 -71.3661 -91.5669 GPRESSURE: 270250 -67.6098 -151.995 506.996 73.1486 -156.691 180.889 21.4432 53.1002 -96.1012 PRESSAVG: 270250 27.3097 -130.195 489.97 132.578 -19.2881 192.427 -73.0553 -120.686 -52.9096 GPRESSAVG: 270250 25.8321 -131.463 490.6 122.775 -20.3217 199.807 -71.7224 -101.526 -48.224 ENERGY: 270250 2769.3012 12056.2596 6288.8189 260.6348 -121592.0278 2195.7143 706.2533 0.0000 30989.2310 -66325.8145 301.7685 -66110.9627 -66104.0158 302.0629 -137.6691 -106.8007 474356.3730 -14.9627 -14.2379 TCL: membrane dimensions at step 19300: {16.7676924244 -15.9466418526} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4540 4549 4573 4633 4636 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5023 5173 5275 5281 5284 5329 5407 5422 5485 5491 5533 5626 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10149 10161 10200 10275 10293 10338 10416 10671 10740 10797 14871 14880 14904 14910 14925 14928 14958 14982 15030 15042 15054 15060 15132 15264 15291 15324 15372 15408 15414 15492 15507 15555 15633 15693 15804 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19396 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 34633 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4627 4651 4654 4717 4738 4771 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5395 5434 5548 5632 5686 5875 9855 9876 9894 9903 9906 9909 9912 9930 9936 9972 10011 10104 10119 10128 10215 10239 10287 10308 10341 10350 10482 10509 10530 10560 10563 10587 10689 10698 10722 10977 14886 14913 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15777 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19168 19177 19195 19234 19276 19291 19333 19399 19411 19477 19519 19534 19744 19759 19786 19798 19900 23392 24142 24322 24979 25423 25456 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32807 32810 32855 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 19300 PRESSURE: 270300 247.858 222.494 43.3989 -209.863 -61.0868 -345.36 36.3071 -270 -297.281 GPRESSURE: 270300 205.267 242.591 154.48 -273.988 -7.27657 -371.972 -70.4974 -316.704 -226.855 PRESSAVG: 270300 29.8458 26.4342 301.87 -137.022 18.7712 -0.677128 -11.9676 -153.113 -64.8602 GPRESSAVG: 270300 32.3042 25.6673 296.873 -125.256 15.9516 -1.74418 -13.0682 -156.961 -66.7636 ENERGY: 270300 2745.4583 12008.0055 6320.2342 241.9628 -121797.2163 2319.8057 739.4268 0.0000 31048.9302 -66373.3927 302.3498 -66159.0493 -66152.1614 301.8116 -36.8368 -9.6213 473798.9571 -5.4144 -6.1693 PRESSURE: 270350 286.277 -265.739 -362.391 -731.697 -236.457 41.6403 163.041 149.267 230.719 GPRESSURE: 270350 227.361 -1.56257 -321.764 -674.359 -91.2716 35.8753 130.619 231.576 247.548 PRESSAVG: 270350 -32.1706 65.4887 -393.054 -466.756 62.1649 -185.958 -73.453 -40.5699 32.0774 GPRESSAVG: 270350 -35.853 72.9375 -389.084 -477.23 65.4291 -186.973 -75.9128 -33.6403 33.7593 ENERGY: 270350 2789.7679 12139.0066 6254.5034 252.9464 -121677.8178 2366.7758 703.9079 0.0000 30669.2342 -66501.6756 298.6524 -66284.2744 -66290.4591 301.5474 93.5133 127.8794 474429.7641 20.6906 21.1118 TCL: membrane dimensions at step 19400: {16.7557607843 -15.9294413594} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4540 4549 4573 4633 4636 4660 4669 4726 4747 4768 4846 4900 4915 4975 5083 5173 5275 5281 5284 5329 5407 5422 5485 5491 5533 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10149 10161 10200 10242 10275 10293 10338 10416 10671 10740 10797 14871 14880 14904 14910 14925 14928 14958 14982 15030 15042 15054 15132 15264 15291 15294 15324 15372 15408 15414 15492 15507 15555 15633 15693 15804 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4444 4459 4528 4552 4585 4627 4651 4654 4717 4738 4771 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5224 5239 5254 5356 5434 5548 5632 5686 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10104 10119 10128 10239 10287 10308 10341 10350 10455 10482 10509 10530 10563 10587 10689 10698 10722 14886 14913 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15744 15777 15984 18958 18982 19021 19060 19090 19138 19150 19168 19177 19195 19234 19267 19276 19291 19333 19399 19411 19477 19519 19531 19534 19744 19759 19786 19798 19900 19933 23392 24142 24322 24979 25423 25456 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32807 32855 34603 34663 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 19400 PRESSURE: 270400 33.0294 232.299 35.6206 161.689 590.719 -160.098 681.372 -368.99 -74.9191 GPRESSURE: 270400 -24.1572 246.838 45.7035 48.8705 480.649 -172.146 510.04 -164.022 137.086 PRESSAVG: 270400 -47.3428 -11.121 -302.822 -258.847 28.0265 161.537 274.663 124.571 -38.594 GPRESSAVG: 270400 -49.5437 -15.0136 -305.504 -254.836 31.2586 154.647 270.78 130.878 -38.8052 ENERGY: 270400 2712.6144 11974.6181 6296.8713 239.3243 -121682.1360 2240.2838 722.7986 0.0000 30902.6899 -66592.9355 300.9258 -66376.9500 -66379.0102 300.7067 182.9432 197.8592 474256.2665 -19.3034 -19.0301 PRESSURE: 270450 -254.645 -150.461 1.27958 69.2094 137.465 80.8971 262.529 -41.4837 -561.81 GPRESSURE: 270450 -173.019 -75.0939 10.8816 50.3213 71.5891 75.8723 265.952 -90.7999 -467.37 PRESSAVG: 270450 51.4419 -8.01994 -205.188 106.088 17.6368 96.5961 256.68 -82.6129 -104.758 GPRESSAVG: 270450 52.7551 -15.5257 -210.795 99.6678 4.81479 96.786 254.358 -89.0791 -104.466 ENERGY: 270450 2710.2311 12062.3371 6305.1192 269.3145 -121402.5950 1959.9352 740.0341 0.0000 30762.4404 -66593.1834 299.5600 -66377.9777 -66380.1069 300.0576 -226.3302 -189.5999 475022.2697 -11.8933 -15.6319 TCL: membrane dimensions at step 19500: {16.7358996398 -15.9674589123} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4540 4549 4573 4594 4633 4636 4660 4669 4726 4747 4768 4846 4900 4915 4975 5023 5173 5275 5281 5284 5329 5407 5422 5485 5491 5533 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10149 10161 10200 10227 10236 10275 10293 10338 10416 10671 10740 10797 14871 14880 14910 14925 14928 15030 15042 15054 15132 15264 15291 15324 15372 15408 15414 15492 15507 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4891 4921 4957 4966 5068 5092 5107 5194 5197 5200 5224 5254 5356 5395 5434 5548 5632 5686 5803 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10119 10128 10239 10287 10308 10335 10341 10350 10509 10530 10563 10587 10698 10722 14886 14913 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15744 15867 15984 18958 18982 19021 19060 19090 19138 19141 19150 19177 19195 19234 19276 19291 19333 19399 19411 19477 19519 19531 19534 19546 19744 19759 19786 19798 19900 19933 23392 24142 24322 24979 25423 25456 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32807 32855 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 19500 PRESSURE: 270500 -294.256 -163.736 -29.692 87.904 -88.0477 142.707 -468.473 54.2745 60.5731 GPRESSURE: 270500 -294.592 -104.31 -6.12902 236.265 91.3228 -57.1731 -438.142 133.169 -7.96822 PRESSAVG: 270500 -45.2633 -236.947 175.371 48.2475 -14.3666 189.195 -0.335304 109.401 -9.43314 GPRESSAVG: 270500 -47.9045 -235.123 186.258 50.1905 -13.6557 195.775 1.60611 98.4713 -7.35245 TIMING: 270500 CPU: 566.512, 0.0273796/step Wall: 566.512, 0.0273796/step, 1.76066 hours remaining, 87651 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270500 2795.0687 12124.2641 6285.3329 250.9479 -121627.3258 1993.3442 703.9039 0.0000 30890.0282 -66584.4358 300.8025 -66365.4299 -66381.1755 300.5067 -107.2434 -70.4126 474689.2678 -23.0210 -22.9709 PRESSURE: 270550 -407.63 -94.8368 104.871 45.6782 -145.393 207.607 -83.1675 392.19 -134.396 GPRESSURE: 270550 -358.531 -108.023 124.713 2.10132 -209.55 216.902 -19.5854 367.904 -73.1042 PRESSAVG: 270550 70.3856 -61.2186 240.638 148.692 122.292 -50.9443 -159.175 33.056 121.74 GPRESSAVG: 270550 65.4387 -57.5738 234.479 150.054 120.778 -54.1707 -164.221 33.3126 123.656 ENERGY: 270550 2813.3241 12029.1447 6345.0463 233.3529 -121628.5971 2127.3505 720.0979 0.0000 30730.7735 -66629.5072 299.2517 -66415.2661 -66412.4394 300.8681 -229.1396 -213.7285 475446.3722 104.8058 103.2910 TCL: membrane dimensions at step 19600: {16.7502898554 -15.9700105091} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4525 4540 4549 4573 4594 4633 4636 4660 4669 4726 4747 4768 4846 4900 4915 4975 5173 5275 5281 5284 5329 5407 5422 5485 5533 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10149 10161 10200 10227 10236 10275 10293 10338 10416 10671 10740 14871 14880 14904 14910 14925 14928 15030 15042 15054 15132 15264 15291 15324 15372 15408 15414 15492 15507 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19486 19510 19540 21124 21406 25066 30783 30867 30894 30921 30945 32708 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5395 5434 5548 5632 5686 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10065 10119 10128 10215 10239 10266 10287 10308 10341 10350 10509 10530 10563 10698 10722 10977 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15711 15744 15777 15867 15963 15984 18958 18982 19021 19060 19090 19138 19141 19150 19177 19195 19234 19276 19291 19333 19399 19411 19477 19519 19531 19534 19546 19744 19759 19786 19798 19900 19933 23392 24142 24322 24979 25423 25456 26653 26722 27346 27598 27850 30792 30876 30882 30969 32738 32801 32807 32855 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 19600 PRESSURE: 270600 393.396 -10.2722 -130.498 -269.664 24.0674 92.1702 149.554 74.805 190.305 GPRESSURE: 270600 322.333 62.1654 -218.987 -71.1495 89.604 24.8972 164.44 63.4622 231.36 PRESSAVG: 270600 8.83796 -15.6182 -61.6408 -94.9268 -112.956 -8.87529 12.239 80.3995 -88.6562 GPRESSAVG: 270600 0.903088 -25.6584 -71.1375 -88.428 -111.721 -8.69339 20.8063 88.3083 -88.0491 ENERGY: 270600 2738.2860 11864.5455 6279.6104 246.4348 -121629.7823 2293.2436 743.5404 0.0000 30787.2815 -66676.8403 299.8019 -66464.1243 -66456.2085 300.3156 202.5893 214.4323 475222.1334 -64.2582 -66.2889 PRESSURE: 270650 -720.692 25.1886 -18.5083 -185.005 -233.517 65.6444 279.92 236.167 -116.691 GPRESSURE: 270650 -630.579 -71.6359 31.3819 -198.294 -245.713 -54.3778 299.161 288.81 -138.898 PRESSAVG: 270650 -12.2732 111.639 -254.951 -165.126 -40.9888 -67.4694 71.0694 -23.6624 25.2439 GPRESSAVG: 270650 -11.5665 118.57 -247.726 -176.116 -31.0696 -62.187 74.8265 -41.2301 20.8014 ENERGY: 270650 2798.5999 12060.5084 6249.7690 238.4350 -121698.2528 2120.8107 729.1872 0.0000 30747.7489 -66753.1937 299.4170 -66536.2265 -66543.0297 300.6278 -356.9666 -338.3966 474558.8138 -9.3393 -7.2782 TCL: membrane dimensions at step 19700: {16.7464244499 -15.9502814412} TCL: Waters to push Up: 4435 4438 4453 4489 4525 4540 4549 4573 4594 4633 4636 4660 4669 4726 4747 4768 4846 4900 4915 5023 5083 5173 5275 5281 5284 5329 5407 5422 5485 5533 5626 5737 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10149 10161 10200 10227 10275 10293 10338 10416 10671 10740 10797 14871 14880 14904 14910 14925 14928 15030 15042 15054 15060 15132 15264 15291 15324 15372 15408 15414 15492 15507 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 34717 36558 36669 TCL: Waters to push Down: 4429 4444 4459 4552 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5395 5434 5548 5632 5686 5875 9855 9876 9894 9906 9909 9912 9930 9936 9972 10011 10065 10119 10128 10215 10239 10266 10308 10341 10350 10509 10530 10563 10698 10722 10860 10977 14886 14913 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15396 15471 15477 15486 15489 15513 15522 15552 15612 15702 15711 15777 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19276 19291 19333 19411 19477 19519 19531 19534 19546 19744 19759 19786 19798 19900 19933 23392 24142 24979 25423 25456 26653 26722 27346 27598 27850 30792 30876 30882 30969 32738 32801 32807 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 19700 PRESSURE: 270700 -41.4369 -0.891878 -41.1172 -101.059 506.811 22.5129 -43.3791 169.891 59.1859 GPRESSURE: 270700 73.9314 -77.0765 22.593 -70.9325 524.51 -13.1419 -96.6993 236.882 4.96341 PRESSAVG: 270700 -30.8466 36.701 -48.9748 -143.619 87.8485 -221.181 42.6191 -65.0917 14.8277 GPRESSAVG: 270700 -23.4534 27.3656 -52.021 -144.293 82.3837 -224.979 29.8773 -48.3598 14.2235 ENERGY: 270700 2811.2197 11994.0670 6235.3988 241.1514 -121651.2943 2235.3158 718.4796 0.0000 30582.7577 -66832.9042 297.8103 -66619.3543 -66614.6427 299.7947 174.8534 201.1350 474780.3693 23.9432 24.3846 PRESSURE: 270750 -118.428 185.431 -45.0364 118.078 -123.524 -354.994 219.397 -369.687 -165.301 GPRESSURE: 270750 -130.534 144.715 53.3813 94.7549 -105.964 -392.302 63.3335 -334.516 -133.843 PRESSAVG: 270750 -42.8569 67.4167 174.327 -7.08853 29.6852 -170.307 184.734 -92.8816 10.7132 GPRESSAVG: 270750 -49.0268 80.7906 180.12 -11.095 29.678 -168.684 190.14 -84.5142 15.5456 ENERGY: 270750 2780.3754 11958.5966 6254.1301 243.6978 -122212.0283 2491.7849 741.5541 0.0000 30975.8660 -66766.0235 301.6383 -66552.8982 -66549.1244 299.7430 -135.7510 -123.4471 474323.6159 -0.8195 -1.2677 TCL: membrane dimensions at step 19800: {16.7292875795 -15.8986460983} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4525 4540 4549 4573 4594 4633 4636 4660 4663 4726 4747 4768 4846 4900 4915 5023 5083 5170 5173 5275 5281 5284 5329 5407 5422 5485 5491 5533 5626 5737 5836 5905 9852 9882 9888 9918 10035 10041 10056 10062 10149 10161 10200 10236 10245 10275 10293 10338 10416 10671 10740 10797 14871 14880 14904 14910 14925 14928 14958 15030 15042 15054 15060 15132 15264 15324 15372 15408 15414 15492 15507 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19486 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5254 5356 5395 5434 5548 5632 5686 5803 5875 9855 9876 9894 9903 9906 9909 9912 9972 10011 10119 10128 10215 10239 10308 10341 10350 10482 10509 10530 10563 10698 10722 10860 11082 14886 14913 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15087 15177 15180 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15909 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19276 19291 19411 19477 19519 19531 19534 19744 19759 19786 19798 19900 19933 23392 24142 24979 25423 25456 26653 26722 27346 27598 27850 28240 30792 30876 30882 32738 32801 32807 32894 34603 34663 34726 34732 34741 34762 34819 36588 36657 39331 39802 TCL: Reassign waters to push at step: 19800 PRESSURE: 270800 -273.129 33.5835 -226.629 59.2849 -189.777 223.189 -107.309 358.812 404.417 GPRESSURE: 270800 -290.536 49.3595 -148.509 -11.8976 -69.6227 141.909 -111.578 394.112 390.418 PRESSAVG: 270800 -25.3866 31.9624 -157.522 54.8504 7.28886 -25.136 111.495 46.4372 6.19173 GPRESSAVG: 270800 -29.6644 30.0374 -165.55 54.2595 11.6322 -32.5464 110.395 32.8805 9.26905 ENERGY: 270800 2757.0507 12012.4161 6281.4325 250.7360 -121733.1513 2119.0402 732.0016 0.0000 30923.2461 -66657.2281 301.1259 -66442.5136 -66445.8771 300.9816 -19.4963 10.0863 474142.2452 -3.9687 -2.9211 PRESSURE: 270850 -84.0208 66.4164 260.666 -44.9321 212.337 -143.302 16.5479 -42.8253 308.187 GPRESSURE: 270850 -18.7859 5.16019 198.649 -96.0407 185.577 -44.3172 73.7966 -120.813 337.937 PRESSAVG: 270850 88.7811 24.4649 122.323 -9.40265 -37.2043 -235.332 15.448 -79.4778 -35.6587 GPRESSAVG: 270850 94.0951 22.8266 120.171 -11.3883 -37.1579 -231.225 16.4982 -72.1507 -45.4499 ENERGY: 270850 2845.0466 11995.8894 6212.0857 242.3920 -121629.0018 2057.7652 712.8129 0.0000 30894.3729 -66668.6370 300.8448 -66455.5123 -66453.9271 300.5919 145.5008 168.2427 473892.0834 5.3060 3.8291 TCL: membrane dimensions at step 19900: {16.7487988923 -15.9290552212} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4525 4540 4549 4573 4594 4633 4636 4660 4675 4726 4747 4768 4846 4900 4915 5023 5173 5275 5281 5284 5329 5407 5422 5485 5491 5533 5626 5737 5800 5836 5905 9852 9882 9888 9918 10035 10041 10056 10062 10149 10161 10200 10236 10245 10275 10293 10338 10416 10662 10671 10740 10797 14871 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15060 15132 15264 15324 15333 15372 15384 15408 15414 15492 15507 15555 15693 15804 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 19486 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 34633 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4717 4738 4744 4771 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5395 5434 5548 5632 5686 5803 5875 9855 9876 9894 9906 9909 9912 9972 10002 10011 10119 10128 10239 10308 10341 10350 10482 10509 10530 10563 10698 10722 14886 14913 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15087 15177 15180 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15849 15867 15909 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19276 19291 19333 19411 19477 19516 19519 19531 19534 19546 19744 19759 19786 19798 19900 19933 23392 24142 24979 25423 25456 26653 26722 27070 27346 27598 27850 28240 30792 30876 30882 32738 32801 32807 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 19900 PRESSURE: 270900 -8.93548 271.114 53.8464 78.434 -39.868 -43.0669 -249.199 123.509 869.719 GPRESSURE: 270900 26.1545 156.266 35.4171 1.89767 -1.39348 49.0164 -360.634 72.7311 906.447 PRESSAVG: 270900 -9.99066 176.943 -56.8283 -9.51532 -44.4842 -126.674 -363.157 9.72632 -17.2124 GPRESSAVG: 270900 -5.78999 178.218 -55.8535 -13.986 -43.8987 -127.248 -361.749 24.3131 -13.9396 ENERGY: 270900 2832.1687 11927.8258 6262.6308 264.2356 -121764.0241 2187.3413 757.3537 0.0000 30919.5570 -66612.9111 301.0900 -66397.5112 -66402.2026 301.2951 273.6386 310.4026 474205.2474 -23.8958 -21.2094 PRESSURE: 270950 -56.9422 -233.41 -77.064 -197.335 148.708 -243.491 -119.669 -287.135 -64.0249 GPRESSURE: 270950 96.7811 -185.545 -3.68609 -219.841 144.456 -189.629 -79.5148 -234.741 -163.513 PRESSAVG: 270950 -9.23073 -31.2829 -56.9837 -82.9255 34.2419 147.614 -212.791 233.279 -50.7726 GPRESSAVG: 270950 -12.7596 -22.8183 -56.5593 -81.9885 28.0261 136.468 -207.002 225.543 -50.7171 ENERGY: 270950 2749.7608 11952.1669 6323.3080 240.0514 -121399.2986 2022.0725 727.9885 0.0000 30875.4884 -66508.4622 300.6609 -66295.7252 -66289.6905 300.6480 9.2470 25.9079 475262.5463 -8.5871 -11.8169 TCL: membrane dimensions at step 20000: {16.7621637417 -15.9369615906} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4540 4549 4573 4594 4633 4636 4660 4663 4675 4726 4747 4768 4846 4900 4915 4975 5023 5170 5173 5275 5281 5284 5329 5407 5422 5485 5533 5626 5737 5800 5836 5905 9849 9852 9882 9888 9918 10035 10041 10056 10062 10149 10161 10200 10236 10275 10293 10338 10416 10671 10797 14871 14880 14904 14910 14925 14928 14958 15030 15042 15054 15132 15291 15324 15333 15372 15384 15408 15414 15435 15492 15507 15555 15693 15804 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 34633 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4921 4957 4966 4996 5068 5107 5194 5197 5200 5224 5239 5254 5356 5395 5434 5548 5632 5686 5875 9855 9861 9876 9903 9906 9909 9912 9972 10011 10119 10128 10239 10287 10308 10335 10341 10350 10509 10530 10563 10587 10698 10722 14886 14913 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15849 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19276 19291 19333 19411 19477 19516 19519 19531 19534 19546 19744 19759 19786 19798 19900 19933 23392 24142 24979 25423 25456 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32807 32810 32894 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 20000 WRITING COORDINATES TO DCD FILE AT STEP 271000 WRITING COORDINATES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 271000 -197.534 -214.195 -3.65848 6.45662 -656.908 452.176 51.3983 153.31 -481.803 GPRESSURE: 271000 -230.338 -229.541 32.2718 46.148 -672.597 486.38 -27.8394 153.129 -345.219 PRESSAVG: 271000 -9.63959 -204.816 33.619 -49.4586 -109.588 133.8 25.4496 -45.7073 33.9841 GPRESSAVG: 271000 -6.09507 -209.932 26.0131 -39.8168 -107.152 141.824 29.4122 -48.2831 33.5613 TIMING: 271000 CPU: 580.267, 0.0275111/step Wall: 580.267, 0.0275111/step, 1.76529 hours remaining, 87918 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 271000 2764.4913 12034.0371 6239.1628 252.3062 -121498.8653 2114.5040 714.9698 0.0000 30905.4792 -66473.9150 300.9529 -66260.4939 -66254.2182 300.2500 -445.4152 -416.0512 475709.0720 -28.4144 -26.5620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 271000 PRESSURE: 271050 -210.187 -202.947 -55.5514 -164.963 -363.911 363.977 -1.25864 71.7011 198.603 GPRESSURE: 271050 -143.372 -200.195 -74.3408 -132.798 -309.246 332.095 -141.093 158.507 172.938 PRESSAVG: 271050 -102.988 -182.287 -30.5694 -40.3963 -12.0048 360.534 -31.5123 22.8509 34.2282 GPRESSAVG: 271050 -107.534 -185.561 -24.0597 -50.7332 -9.30142 360.442 -45.2533 28.3935 35.1812 ENERGY: 271050 2765.7988 12170.2962 6245.1748 245.4998 -121845.4401 2209.3073 726.1156 0.0000 30848.2353 -66635.0123 300.3955 -66415.7987 -66427.2497 301.1216 -125.1648 -93.2268 474851.5285 -26.9216 -27.2179 TCL: membrane dimensions at step 20100: {16.7932994515 -15.9176589629} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4525 4540 4549 4573 4594 4633 4636 4660 4663 4675 4726 4747 4768 4846 4900 4915 5023 5173 5233 5275 5284 5329 5407 5422 5485 5533 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10047 10056 10062 10161 10200 10245 10275 10293 10338 10416 10671 10797 14871 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15132 15291 15324 15333 15372 15384 15408 15414 15435 15492 15507 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4702 4717 4738 4771 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5395 5434 5548 5632 5686 5809 5875 9855 9876 9903 9906 9909 9912 9972 10002 10011 10119 10128 10239 10308 10335 10341 10350 10455 10509 10530 10560 10563 10587 10698 10722 10860 14886 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15849 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19744 19759 19786 19798 19900 19933 23392 24142 24979 25423 25456 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32807 32894 34603 34663 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 20100 PRESSURE: 271100 -417.031 -82.923 -150.232 142.491 -83.8579 390.129 59.5839 260.683 589.437 GPRESSURE: 271100 -401.425 21.7243 -180.122 161.568 46.4509 442.345 -93.5238 91.9679 509.958 PRESSAVG: 271100 -7.48867 28.2893 -72.4123 157.288 30.8367 323.504 104.348 77.8307 40.5716 GPRESSAVG: 271100 -0.929789 39.5387 -70.0108 152.947 29.2151 318.735 104.127 73.1551 32.7012 ENERGY: 271100 2729.1699 12027.9789 6291.6748 226.0088 -121893.2255 2367.2625 720.4009 0.0000 30648.5159 -66882.2139 298.4507 -66670.0227 -66656.0025 299.7948 29.5161 51.6611 474835.2647 21.3065 20.3288 PRESSURE: 271150 774.633 -376.778 -145.338 -0.123916 235.038 288.834 -54.7208 534.919 -305.657 GPRESSURE: 271150 706.858 -335.69 -71.6924 71.0764 347.266 330.558 -77.0173 640.248 -278.433 PRESSAVG: 271150 32.2184 -29.6499 -119.3 258.654 71.8665 202.372 7.23196 264.082 61.9329 GPRESSAVG: 271150 28.3984 -27.9903 -110.585 269.228 72.4608 198.975 12.2569 262.15 67.4322 ENERGY: 271150 2791.0791 11935.7793 6213.8730 257.2325 -121881.7002 2209.7982 726.4565 0.0000 30941.4679 -66806.0136 301.3034 -66590.8884 -66589.9737 300.2287 234.6716 258.5635 474441.3243 55.3393 56.0971 TCL: membrane dimensions at step 20200: {16.8037320468 -15.9504185395} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4534 4540 4549 4573 4594 4633 4636 4660 4663 4669 4675 4726 4747 4768 4840 4846 4900 4915 5023 5173 5275 5284 5329 5407 5422 5485 5491 5533 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10047 10056 10062 10161 10200 10245 10293 10338 10347 10416 10671 10797 14871 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15060 15132 15267 15324 15333 15372 15384 15408 15414 15435 15492 15507 15555 15693 15804 16110 16143 18952 18979 19015 19018 19114 19117 19126 19132 19300 19315 19360 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5434 5548 5632 5686 5809 5875 9855 9861 9876 9903 9906 9909 9912 9972 10002 10011 10119 10128 10239 10308 10341 10350 10455 10482 10509 10530 10560 10563 10698 10722 10860 14886 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15744 15849 15867 15963 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19276 19291 19333 19411 19477 19519 19531 19534 19546 19744 19759 19798 19900 19933 23392 24142 24403 24979 25423 25456 26110 26653 27346 27598 27850 28240 30792 30876 30882 32738 32801 32807 34603 34663 34726 34732 34741 34762 34780 34819 36567 36657 39331 TCL: Reassign waters to push at step: 20200 PRESSURE: 271200 -237.862 -280.901 85.2352 -65.2987 -154.74 68.4965 204.879 243.183 -304.398 GPRESSURE: 271200 -119.621 -220.715 179.348 -166.595 -154.598 29.6242 283.025 261.01 -310.857 PRESSAVG: 271200 -28.2099 -141.03 -17.9272 161.104 13.4902 83.8081 80.9515 353.421 103.594 GPRESSAVG: 271200 -22.7438 -139.477 -25.0204 156.932 9.71221 92.5905 88.0861 359.896 105.36 ENERGY: 271200 2763.0215 12073.7509 6230.2590 248.1395 -121634.2202 2143.0419 727.3886 0.0000 30691.9232 -66756.6954 298.8734 -66543.6180 -66533.2505 299.6208 -232.3333 -195.0256 474707.5668 29.6249 30.7761 PRESSURE: 271250 -174.051 -4.28955 -44.4162 -107.983 -297.384 229.318 -160.616 11.469 549.942 GPRESSURE: 271250 -242.86 20.8448 66.284 -170.141 -247.02 164.638 -165.754 -28.9923 662.69 PRESSAVG: 271250 -4.4544 -200.527 148.186 -95.7053 7.82663 89.5744 139.572 37.1344 -70.2852 GPRESSAVG: 271250 -11.337 -207.09 140.061 -97.2567 15.8668 87.4082 133.6 33.3563 -67.2891 ENERGY: 271250 2735.1660 12031.7236 6301.6709 260.2563 -121805.7928 2089.4871 742.8719 0.0000 30831.1743 -66813.4428 300.2294 -66596.0285 -66600.5016 299.8869 26.1692 57.6032 473080.6400 -22.3043 -20.9197 TCL: membrane dimensions at step 20300: {16.7726830017 -15.9456245533} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4534 4540 4549 4573 4594 4633 4636 4660 4663 4669 4675 4726 4747 4768 4840 4846 4900 4915 5023 5173 5275 5284 5329 5407 5422 5485 5491 5533 5626 5737 5800 5836 5905 9849 9852 9882 9888 9918 10035 10041 10056 10062 10161 10200 10245 10293 10416 10671 10797 14871 14880 14895 14904 14910 14925 14928 14958 14982 15030 15042 15054 15060 15132 15291 15324 15333 15372 15408 15414 15435 15492 15507 15555 15693 16110 16143 18949 18952 18979 19015 19018 19117 19126 19132 19300 19360 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4702 4717 4738 4771 4777 4807 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5434 5548 5632 5686 5875 9855 9876 9903 9906 9909 9912 9936 9954 9972 10011 10086 10119 10128 10215 10239 10308 10341 10350 10455 10482 10509 10530 10560 10563 10584 10587 10698 10722 14886 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15744 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19744 19759 19798 19900 23392 24142 24403 24979 25456 26110 26653 27346 27598 27850 30792 30876 30882 30969 32738 32801 32807 34603 34663 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 20300 PRESSURE: 271300 -101.168 299.684 218.21 21.6862 405.706 165.243 86.3739 -246.865 94.2548 GPRESSURE: 271300 0.438125 270.532 187.249 -32.719 340.64 181.839 177.827 -248.909 120.083 PRESSAVG: 271300 -27.8202 -55.2484 129.362 -272.077 -47.0865 117.494 -42.2271 -208.208 -85.4576 GPRESSAVG: 271300 -17.9823 -58.224 137.158 -266.223 -49.1788 112.794 -46.6251 -202.589 -89.4775 ENERGY: 271300 2748.5405 11898.0535 6274.7086 257.4766 -121868.6083 2271.5025 708.7415 0.0000 30708.1787 -67001.4066 299.0316 -66787.7577 -66777.1544 299.7951 132.9310 153.7204 472023.6488 -53.4548 -52.2129 PRESSURE: 271350 103.443 19.0988 -35.9029 -47.0455 80.3367 130.545 -141.086 -235.904 -77.6207 GPRESSURE: 271350 91.4834 33.5697 -103.806 -71.6828 188.427 136.655 -173.563 -269.364 -103.166 PRESSAVG: 271350 63.1374 141.428 82.9199 -22.3892 12.2329 36.7053 -92.7516 -380.191 79.1033 GPRESSAVG: 271350 64.3758 145.452 88.9102 -25.8629 12.5679 41.6994 -97.044 -395.431 81.7326 ENERGY: 271350 2729.8769 11992.1345 6262.4082 244.9990 -121768.6206 2058.5672 704.3396 0.0000 30780.9069 -66995.3884 299.7399 -66783.1225 -66772.0883 298.8983 35.3863 58.9148 472130.8892 51.4912 52.8921 LDB: TIME 600.241 LOAD: AVG 2.55455 MAX 2.69206 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.683934 LDB: TIME 600.243 LOAD: AVG 2.55455 MAX 2.60421 PROXIES: TOTAL 459 MAXPE 9 MAXPATCH 9 Refine 0.683934 TCL: membrane dimensions at step 20400: {16.7728692768 -15.9240495675} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4498 4525 4534 4540 4549 4573 4594 4633 4636 4660 4669 4675 4726 4747 4768 4846 4900 4915 5023 5173 5275 5284 5329 5407 5422 5485 5491 5533 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10047 10056 10062 10161 10200 10227 10242 10245 10275 10293 10416 10671 10740 10797 14871 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15060 15132 15291 15324 15372 15408 15414 15435 15492 15507 15555 15693 15804 16086 16110 18949 18979 19015 19018 19114 19117 19126 19132 19300 19360 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32819 34633 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4777 4819 4855 4921 4957 4966 4996 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5395 5434 5548 5632 5686 5875 9855 9861 9876 9903 9906 9909 9912 9936 9972 10002 10011 10104 10119 10128 10215 10239 10308 10341 10350 10509 10530 10560 10563 10587 10698 10722 14886 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15177 15180 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19744 19759 19786 19798 19900 19933 23392 24142 24403 24979 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 34603 34663 34726 34732 34741 34762 34819 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 20400 PRESSURE: 271400 -3.49297 59.0845 510.029 113.563 -341.869 247.541 285.756 352.032 -460.333 GPRESSURE: 271400 -78.8526 103.004 457.017 40.0628 -349.782 357.194 196.796 166.332 -316.311 PRESSAVG: 271400 21.0101 116.305 119.74 85.86 -32.702 246.83 -18.2975 91.3338 89.113 GPRESSAVG: 271400 27.9721 118.46 120.327 87.8405 -35.018 243.501 -13.6822 100.09 84.1864 ENERGY: 271400 2726.7961 12086.6858 6268.5228 233.2405 -121748.5680 2041.6609 716.0490 0.0000 30650.6453 -67024.9677 298.4714 -66810.4389 -66813.0681 298.6597 -268.5650 -248.3152 472576.7421 25.8070 25.7135 PRESSURE: 271450 -279.116 -27.2668 297.225 20.707 -72.8237 -33.6478 149.794 200.866 -156.476 GPRESSURE: 271450 -174.566 -23.4672 220.098 -2.32807 50.0829 -100.925 143.751 168.731 -224.759 PRESSAVG: 271450 11.4277 9.37307 444.833 44.0754 -67.4671 161.527 251.569 342.279 34.0979 GPRESSAVG: 271450 3.98297 1.74135 438.891 41.5739 -60.3212 161.133 248.834 339.178 35.9528 ENERGY: 271450 2744.2554 12040.0292 6244.2181 241.9212 -121579.4052 1974.6054 704.7391 0.0000 30610.0030 -67019.6339 298.0756 -66806.1251 -66806.9080 298.5435 -169.4720 -116.4138 473083.4443 -7.3138 -6.7951 TCL: membrane dimensions at step 20500: {16.7247055482 -15.9007859912} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4498 4525 4534 4540 4549 4573 4594 4633 4636 4660 4669 4675 4726 4747 4768 4840 4846 4900 4915 5023 5173 5275 5284 5329 5407 5422 5485 5491 5533 5626 5737 5800 5836 5905 9849 9852 9882 9888 9918 10035 10041 10056 10062 10161 10200 10242 10245 10275 10293 10374 10416 10671 10797 14871 14880 14904 14910 14925 14928 15027 15030 15042 15054 15132 15324 15372 15408 15492 15507 15555 15693 15804 16110 18949 18979 19015 19018 19117 19126 19132 19300 19360 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 34633 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4738 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5395 5434 5548 5632 5686 5875 9855 9867 9876 9903 9906 9909 9912 9936 9972 10002 10011 10026 10086 10104 10119 10128 10215 10239 10308 10341 10350 10455 10509 10530 10560 10563 10587 10698 10722 11082 14886 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15867 15963 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19744 19759 19786 19798 19813 19900 19933 23392 24142 24403 24979 25423 25456 26653 27346 27598 27850 28240 30792 30876 30882 32738 32801 32807 32810 34603 34726 34732 34741 34762 34780 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 20500 PRESSURE: 271500 245.909 -17.9558 -498.115 214.213 21.1791 62.2942 -316.33 316.636 793.353 GPRESSURE: 271500 327.976 58.6317 -439.876 237.793 53.7668 -118.242 -399.113 202.985 729.735 PRESSAVG: 271500 -10.2439 -117.783 -54.6652 43.652 -91.2571 -73.9498 -73.2554 211.672 -9.25783 GPRESSAVG: 271500 -1.3856 -104.407 -39.8649 36.5518 -95.5628 -91.9392 -66.3333 223.335 -13.4059 TIMING: 271500 CPU: 594.096, 0.0276565/step Wall: 594.096, 0.0276565/step, 1.77078 hours remaining, 87646 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 271500 2722.6376 11889.4142 6305.8361 250.8991 -121677.0010 2181.3487 712.2421 0.0000 30579.8511 -67034.7720 297.7820 -66819.9332 -66821.9970 297.7963 353.4806 370.4926 473052.4243 -36.9196 -36.7847 PRESSURE: 271550 -303.331 174.892 -757.543 317.806 -346.164 -151.241 -466.052 -376.431 -482.595 GPRESSURE: 271550 -350.798 287.655 -855.139 164.11 -304.39 -173.934 -573.281 -414.582 -400.231 PRESSAVG: 271550 27.5437 -34.5147 -441.471 163.473 -44.4185 -56.2949 -182.7 -33.0839 19.4974 GPRESSAVG: 271550 17.666 -39.6421 -457.128 167.56 -39.0389 -43.8829 -195.685 -44.1571 19.5599 ENERGY: 271550 2778.5606 11896.1191 6308.5341 249.1386 -121629.3447 1955.1085 711.4413 0.0000 30669.6062 -67060.8364 298.6560 -66848.4800 -66842.7876 298.8180 -377.3634 -351.8060 473202.8857 0.8742 -0.6043 TCL: membrane dimensions at step 20600: {16.7298894545 -15.9234015749} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4525 4534 4540 4549 4573 4594 4633 4636 4660 4669 4675 4726 4747 4768 4846 4900 4915 5023 5173 5275 5284 5329 5407 5422 5485 5491 5533 5626 5737 5836 5905 9849 9852 9882 9888 9918 10035 10041 10047 10056 10062 10149 10200 10242 10245 10275 10293 10416 10431 10662 10671 10797 14871 14880 14904 14910 14925 14928 14958 15027 15030 15042 15054 15132 15291 15324 15372 15384 15408 15414 15435 15492 15507 15555 15693 15804 16110 18949 18979 19015 19018 19117 19126 19132 19300 19360 19486 19510 19540 21124 22009 25066 30729 30783 30867 30894 30921 30945 32708 32792 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4627 4651 4654 4738 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5395 5434 5548 5632 5686 5875 9855 9876 9903 9906 9909 9912 9936 9972 10011 10086 10119 10128 10215 10239 10287 10308 10341 10350 10455 10509 10530 10560 10563 10587 10698 10722 14886 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15711 15867 15909 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19744 19759 19786 19798 19813 19900 19933 23392 24142 24403 24979 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32810 34603 34726 34732 34741 34762 34780 34819 36657 39331 39802 TCL: Reassign waters to push at step: 20600 PRESSURE: 271600 -837.563 79.9306 -611.549 -198.073 -134.68 312.152 -314.076 -2.35306 -320.976 GPRESSURE: 271600 -652.843 105.917 -505.871 -329.829 -199.119 258.646 -250.308 -58.7497 -355.019 PRESSAVG: 271600 -92.1072 94.143 -587.251 -5.85627 -35.0949 154.306 -253.712 -124.625 -55.7952 GPRESSAVG: 271600 -83.3299 101.018 -583.663 -11.6008 -43.2281 155.249 -243.605 -127.035 -58.7191 ENERGY: 271600 2777.1297 11957.3752 6239.9195 246.2205 -121725.5719 1930.5917 752.9893 0.0000 30649.7257 -67171.6203 298.4624 -66955.3860 -66963.7521 297.8535 -431.0727 -402.3272 473570.7878 -60.9991 -61.7590 PRESSURE: 271650 126.718 -132.971 78.6042 -308.91 -208.375 -149.215 55.3699 -321.007 274.649 GPRESSURE: 271650 92.165 -115.787 105 -278.45 -84.143 -88.0731 12.502 -296.828 296.47 PRESSAVG: 271650 14.2503 237.412 -297.073 -88.5395 52.3248 54.2548 -150.412 -253.047 44.8004 GPRESSAVG: 271650 10.5528 231.587 -299.488 -86.8517 55.277 59.1029 -159.216 -257.057 42.5049 ENERGY: 271650 2771.8984 11966.8719 6270.8826 257.4293 -121908.1294 2075.8997 718.8749 0.0000 30741.4955 -67104.7771 299.3561 -66891.5753 -66887.5302 298.9426 64.3306 101.4974 472707.1165 37.1252 36.1116 TCL: membrane dimensions at step 20700: {16.7112793517 -15.9447092674} TCL: Waters to push Up: 4435 4438 4453 4489 4525 4534 4540 4549 4573 4594 4633 4636 4660 4669 4675 4726 4747 4768 4840 4846 4900 4915 4936 5023 5173 5275 5284 5329 5407 5422 5485 5533 5626 5737 5836 5905 6061 9852 9882 9888 9918 10035 10041 10047 10056 10062 10200 10242 10245 10275 10293 10374 10416 10671 10797 14871 14874 14880 14895 14904 14910 14925 14928 14958 15027 15030 15042 15054 15132 15291 15324 15372 15408 15414 15492 15507 15555 15693 15804 16110 18949 18979 19015 19018 19117 19126 19132 19300 19360 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4738 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5395 5434 5548 5632 5686 5803 5875 9855 9867 9876 9903 9906 9909 9912 9936 9972 10011 10119 10128 10215 10239 10308 10341 10350 10455 10509 10530 10560 10563 10587 10698 10722 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15711 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19813 19900 19933 23392 24142 24403 24979 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32810 32894 34603 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 20700 PRESSURE: 271700 82.6241 -308.121 28.6154 -72.4681 -248.484 -341.159 -208.812 -110.358 507.902 GPRESSURE: 271700 213.086 -289.294 -98.1363 -135.459 -281.655 -309.783 -134.485 -289.337 518.395 PRESSAVG: 271700 -9.06126 -86.9726 116.919 -37.2715 40.4917 -216.74 -32.5189 -171.693 -7.78877 GPRESSAVG: 271700 -1.94912 -86.6585 125.064 -31.41 33.4843 -217.022 -36.5468 -169.076 -10.0787 ENERGY: 271700 2736.7342 11897.7752 6260.0028 224.8121 -122318.7803 2471.7675 699.3819 0.0000 30860.0736 -67168.2330 300.5108 -66957.0047 -66948.3600 299.2225 114.0140 149.9421 472384.6628 7.8806 7.1522 PRESSURE: 271750 211.613 -169.032 439.629 -134.685 49.2202 -383.397 301.445 56.7051 540.517 GPRESSURE: 271750 141.615 -104.427 506.266 -52.4239 75.7916 -444.543 176.493 205.724 694.048 PRESSAVG: 271750 39.5622 -252.5 269.991 -95.8056 -82.9349 -298.266 68.8907 91.0263 4.292 GPRESSAVG: 271750 37.9579 -246.5 260.395 -95.0461 -84.5062 -293.71 76.7813 102.159 7.19098 ENERGY: 271750 2731.7916 11939.1736 6282.8823 255.4523 -122237.2728 2386.0011 706.3284 0.0000 30839.8180 -67095.8256 300.3135 -66880.5377 -66887.8929 300.0659 267.1165 303.8184 472015.6415 -13.0269 -13.1191 TCL: membrane dimensions at step 20800: {16.7180669816 -15.968770136} TCL: Waters to push Up: 4435 4438 4453 4465 4489 4525 4534 4540 4549 4573 4594 4633 4636 4660 4663 4675 4726 4747 4768 4846 4900 4915 5023 5083 5173 5284 5329 5407 5422 5485 5533 5626 5737 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10200 10227 10242 10245 10293 10374 10416 10671 10797 14871 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15132 15291 15324 15372 15408 15414 15492 15507 15555 15693 15804 16110 18949 18979 19015 19018 19117 19126 19132 19300 19360 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4738 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5395 5434 5548 5632 5686 5803 5875 9855 9867 9876 9906 9909 9912 9936 9972 10011 10104 10119 10128 10215 10239 10287 10308 10341 10350 10455 10509 10530 10560 10563 10698 10722 10860 10977 14886 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15849 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19633 19744 19759 19786 19798 19813 19900 19933 23392 24142 24403 24979 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32765 32801 32807 32894 34603 34726 34732 34741 34762 34819 36588 36657 39331 39802 TCL: Reassign waters to push at step: 20800 PRESSURE: 271800 414.118 25.4913 -110.531 -185.794 -68.6288 -78.0884 -84.3672 109.176 272.101 GPRESSURE: 271800 375.086 52.7018 -61.1074 -66.5243 -25.8888 -81.8168 -192.546 8.7808 311.282 PRESSAVG: 271800 -19.1365 -70.05 130.52 -186.88 -15.9626 -101.924 94.9468 247.523 -123.094 GPRESSAVG: 271800 -28.3651 -72.8728 140.885 -188.995 -10.5481 -115.529 93.4798 244.509 -124.428 ENERGY: 271800 2711.0130 12013.2383 6283.9947 225.0832 -121853.6888 2091.7554 712.2216 0.0000 30815.1861 -67001.1964 300.0737 -66785.0982 -66795.7471 299.1831 205.8633 220.1600 472410.2834 -52.7310 -54.4470 PRESSURE: 271850 -39.5195 18.7554 102.466 -88.9264 -206.325 350.128 189.479 38.8049 426.953 GPRESSURE: 271850 21.494 -30.9328 179.083 36.9457 -181.964 311.037 138.489 -0.869854 398.126 PRESSAVG: 271850 19.0621 107.761 46.26 -60.3718 20.984 118.527 91.2926 -0.787657 121.229 GPRESSAVG: 271850 21.5386 103.291 37.2924 -55.9107 17.1779 126.522 81.7303 8.40664 121.154 ENERGY: 271850 2801.1746 11991.4594 6288.9119 239.5794 -121998.0855 2264.9169 728.8312 0.0000 30701.7750 -66981.4372 298.9693 -66765.7846 -66773.3762 300.4652 60.3694 79.2187 472963.5470 53.7584 53.2900 TCL: membrane dimensions at step 20900: {16.7076722586 -15.9669898942} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4534 4540 4549 4573 4594 4633 4636 4660 4669 4675 4726 4747 4768 4846 4900 4915 5173 5284 5329 5407 5422 5533 5626 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10200 10242 10245 10293 10338 10374 10416 10671 10797 14871 14880 14904 14910 14925 14928 14958 15030 15042 15054 15132 15291 15324 15372 15408 15492 15555 15633 15693 15804 16110 18949 18979 19015 19018 19117 19126 19132 19300 19360 19486 19510 19540 21124 25066 30783 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4738 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5395 5404 5434 5548 5632 5686 5803 9855 9876 9903 9906 9909 9912 9936 9972 10011 10119 10128 10215 10239 10287 10308 10341 10350 10455 10509 10530 10563 10680 10698 10722 10860 10977 14886 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15849 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19516 19519 19531 19534 19546 19633 19759 19786 19798 19900 23392 24142 24979 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32765 32801 32807 32894 34603 34663 34726 34732 34741 34762 34780 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 20900 PRESSURE: 271900 -217.337 -118.645 -687.514 65.0755 -273.141 110.153 -260.596 -163.962 -153.602 GPRESSURE: 271900 -150.061 -162.388 -771.798 32.5971 -255.302 211.437 -237.916 -233.45 -120.573 PRESSAVG: 271900 -102.477 -41.467 -289.334 -6.41244 -24.1064 165.622 -28.7637 -153.998 20.0482 GPRESSAVG: 271900 -94.5427 -29.4315 -293.084 -4.76595 -25.6517 167.924 -20.7136 -175.962 17.2603 ENERGY: 271900 2721.7291 12104.1202 6261.4647 254.3722 -121329.8418 1698.7977 716.7011 0.0000 30763.5263 -66809.1307 299.5706 -66596.7737 -66593.0081 299.8552 -214.6935 -175.3121 473089.6164 -35.5117 -34.3114 PRESSURE: 271950 142.94 -45.5777 -560.233 -7.78497 393.758 218 -126.852 342.072 191.635 GPRESSURE: 271950 200.216 -43.1776 -632.139 131.739 458.45 240.396 -119.711 443.869 145.706 PRESSAVG: 271950 39.3627 17.2583 -310.05 184.966 77.5501 18.6516 152.101 -63.9436 36.9005 GPRESSAVG: 271950 26.6124 16.982 -312.815 180.294 84.0478 13.4815 153.42 -48.4438 41.6045 ENERGY: 271950 2768.6918 11932.0289 6307.1700 246.6408 -121858.7245 2220.1279 699.5177 0.0000 30934.9625 -66749.5848 301.2400 -66538.3838 -66528.3448 299.6209 242.7779 268.1241 472896.1841 51.2711 50.7549 TCL: membrane dimensions at step 21000: {16.7481382188 -15.9491724443} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4573 4594 4633 4636 4660 4663 4726 4747 4768 4834 4846 4900 4915 5083 5173 5284 5329 5407 5422 5485 5491 5533 5626 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10047 10056 10062 10200 10227 10242 10245 10293 10338 10374 10416 10671 10797 14871 14880 14904 14910 14925 14928 14958 15030 15042 15054 15120 15132 15291 15324 15372 15408 15414 15492 15555 15693 15804 16110 18949 18979 19018 19114 19117 19126 19132 19300 19360 19486 19510 19540 21124 25066 30729 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4777 4807 4819 4855 4918 4921 4957 4966 4996 5068 5107 5194 5197 5200 5224 5239 5254 5356 5395 5404 5434 5548 5632 5686 5803 5875 9855 9876 9903 9906 9909 9912 9936 9972 10011 10026 10119 10128 10215 10239 10287 10341 10350 10455 10461 10509 10530 10563 10587 10698 10722 10860 11082 14886 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15849 15867 15909 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19633 19759 19798 19900 23392 24142 24979 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 34603 34726 34732 34741 34762 34780 34819 36567 36615 36657 39331 39802 TCL: Reassign waters to push at step: 21000 WRITING COORDINATES TO DCD FILE AT STEP 272000 WRITING COORDINATES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 272000 440.41 125.843 49.639 -124.098 834.215 -333.862 245.67 174.917 209.804 GPRESSURE: 272000 537.427 238.045 27.9643 -235.997 777.476 -233.135 250.746 84.8955 282.267 PRESSAVG: 272000 -103.672 -44.8458 -200.998 -208.886 13.8159 -258.934 144.827 39.8079 47.366 GPRESSAVG: 272000 -91.8529 -49.5766 -202.049 -200.787 4.75424 -256.268 149.583 33.2244 41.8718 TIMING: 272000 CPU: 607.843, 0.027494/step Wall: 607.843, 0.027494/step, 1.75656 hours remaining, 87932 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 272000 2694.3088 12171.0712 6318.1457 239.8563 -121915.4176 2345.6025 742.8457 0.0000 30888.0448 -66515.5426 300.7832 -66299.5953 -66307.5012 300.9006 494.8097 532.3899 473144.9513 -14.1635 -15.0756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 272000 PRESSURE: 272050 -816.697 96.1121 148.948 -6.56394 -353.253 24.1475 -193.016 64.1374 -482.533 GPRESSURE: 272050 -772.43 133.074 191.487 -107.438 -321.39 -125.676 -245.428 277.309 -469.221 PRESSAVG: 272050 56.6451 35.2753 17.8243 -161.483 68.2549 -171.15 -80.1109 174.87 -42.3386 GPRESSAVG: 272050 54.4874 35.9203 18.7834 -173.817 76.2852 -188.389 -80.2386 188.021 -40.4089 ENERGY: 272050 2746.6967 11983.3615 6310.6527 238.1714 -121721.2436 1970.2906 711.5832 0.0000 31043.9088 -66716.5787 302.3009 -66501.1383 -66505.5434 301.2090 -550.8277 -521.0138 473572.9613 27.5204 30.1212 TCL: membrane dimensions at step 21100: {16.7346229776 -15.87614309} TCL: Waters to push Up: 4435 4438 4453 4489 4525 4540 4549 4573 4594 4633 4636 4660 4663 4726 4747 4768 4846 4900 4915 5173 5284 5329 5407 5422 5485 5491 5533 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10047 10056 10062 10200 10227 10242 10293 10338 10374 10416 10671 10740 10797 14871 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15120 15132 15291 15324 15372 15408 15414 15435 15492 15507 15555 15693 15804 16110 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19486 19540 21124 25066 30729 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4777 4807 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5254 5356 5395 5404 5434 5548 5632 5686 5803 9855 9876 9906 9909 9912 9936 9972 10011 10065 10119 10128 10215 10239 10287 10341 10350 10455 10509 10530 10563 10698 10722 10917 10977 14886 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15615 15642 15702 15849 15867 15909 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19633 19759 19786 19798 19900 23392 24142 24979 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32810 32894 34603 34726 34732 34741 34762 34780 34819 36657 39331 39802 TCL: Reassign waters to push at step: 21100 PRESSURE: 272100 -101.965 72.7387 823.652 81.6499 54.606 165.981 387.971 -158.321 414.409 GPRESSURE: 272100 -113.563 51.8626 835.925 172.319 122.538 122.38 431.949 -56.5615 383.19 PRESSAVG: 272100 93.6724 48.8704 286.771 6.15829 29.1494 209.312 -167.312 45.5788 -31.1889 GPRESSAVG: 272100 95.4576 52.6015 289.826 7.07548 27.8512 214.427 -173.277 39.0531 -27.75 ENERGY: 272100 2676.6363 12098.1130 6315.1005 270.4390 -121893.2756 2047.3861 740.1432 0.0000 30990.8387 -66754.6187 301.7841 -66539.1232 -66544.5942 300.8132 122.3497 130.7213 473174.9244 30.5443 31.8529 PRESSURE: 272150 79.0529 -219.213 540.452 -81.5356 -323.176 175.114 418.184 -53.7693 -66.9412 GPRESSURE: 272150 31.2187 -161.922 498.307 -69.3986 -286.815 147.367 331.15 1.36305 55.691 PRESSAVG: 272150 -68.2278 10.7339 368.372 68.3974 -30.3013 243.64 72.0977 -23.2518 30.6751 GPRESSAVG: 272150 -71.5578 15.4849 359.383 71.3794 -27.3381 258.328 80.1614 -26.3834 29.3357 ENERGY: 272150 2727.0770 12122.6468 6323.3248 247.3559 -121997.8206 2288.0120 755.6049 0.0000 30817.7268 -66716.0725 300.0984 -66499.6377 -66507.5486 300.9309 -103.6882 -66.6352 472990.6826 -22.6180 -23.1867 TCL: membrane dimensions at step 21200: {16.7005824105 -15.8630009853} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4660 4663 4747 4768 4846 4900 4915 5041 5173 5284 5329 5407 5422 5485 5491 5533 5539 5626 5737 5836 5905 6061 9852 9882 9888 9918 10035 10041 10047 10056 10062 10200 10227 10242 10293 10338 10374 10416 10671 10797 14871 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15120 15132 15264 15291 15294 15324 15372 15384 15408 15414 15435 15492 15507 15555 15693 15804 16110 16143 18949 18952 18979 19018 19051 19114 19117 19126 19132 19300 19360 19390 19486 19540 21124 22450 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4627 4651 4654 4738 4777 4807 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5395 5404 5434 5548 5632 5686 5803 5809 9855 9876 9906 9909 9912 9936 9972 10011 10026 10065 10128 10215 10239 10248 10287 10341 10350 10455 10461 10509 10530 10560 10563 10698 10722 10977 14886 14913 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15615 15642 15702 15711 15867 15909 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19633 19759 19786 19798 19900 23392 24142 24979 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32894 34603 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 21200 PRESSURE: 272200 -114.147 -133.396 -214.135 61.5489 49.9297 98.9381 212.257 86.1783 418.844 GPRESSURE: 272200 20.5583 -169.244 -270.765 81.2119 73.9186 18.0538 318.316 211.928 301.99 PRESSAVG: 272200 39.031 -143.057 -57.9074 55.7601 11.9645 127.184 158.299 16.6543 -0.494058 GPRESSAVG: 272200 48.2186 -140.796 -61.8361 50.4738 3.48538 116.603 166.957 25.737 -5.58112 ENERGY: 272200 2771.5305 12118.3761 6322.6697 243.4004 -121834.5615 1976.8072 730.9010 0.0000 30907.2284 -66763.6482 300.9700 -66545.9327 -66555.9652 300.6227 118.2090 132.1558 472836.4646 16.8338 15.3743 PRESSURE: 272250 2.42484 40.164 -90.9941 11.1541 -127.745 -24.3997 424.727 152.408 -340.8 GPRESSURE: 272250 67.2243 174.749 -176.738 103.384 -148.984 -92.5474 244.727 276.066 -327.702 PRESSAVG: 272250 101.68 -34.9092 -259.282 4.83366 29.4496 -0.191889 264.019 93.5607 -92.8014 GPRESSAVG: 272250 96.4733 -44.034 -248.692 21.1998 34.9059 4.38401 233.336 82.3866 -92.3336 ENERGY: 272250 2809.4473 12027.5054 6273.6424 247.3842 -121955.0871 2139.9918 704.1196 0.0000 30846.5548 -66906.4416 300.3791 -66688.9884 -66694.0633 300.7212 -155.3733 -136.4870 472178.6302 12.7762 13.0152 TCL: membrane dimensions at step 21300: {16.6722163653 -15.8413144856} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4573 4594 4633 4636 4660 4663 4726 4747 4768 4834 4846 4900 4915 5023 5041 5173 5284 5329 5407 5422 5485 5491 5533 5626 5737 5800 5836 5905 9852 9882 9888 9918 10035 10041 10047 10056 10062 10200 10242 10293 10374 10416 10671 10737 10740 10797 14871 14880 14895 14904 14910 14925 14928 15030 15042 15054 15120 15132 15264 15291 15324 15372 15384 15408 15414 15435 15492 15507 15555 15633 15693 15804 16110 16143 18949 18979 19018 19114 19117 19126 19132 19300 19360 19390 19486 19540 21124 22450 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4738 4777 4807 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5395 5434 5548 5632 5803 5809 9855 9876 9906 9909 9912 9936 9954 9972 10011 10065 10104 10128 10215 10239 10341 10350 10455 10509 10560 10563 10587 10698 10722 10860 10977 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15087 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15615 15642 15702 15711 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19624 19633 19759 19786 19798 19900 23392 24142 24979 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32894 34603 34726 34732 34741 34762 34819 36567 36657 36744 39331 39802 TCL: Reassign waters to push at step: 21300 PRESSURE: 272300 205.623 194.092 73.0148 209.575 290.329 71.6187 183.117 150.982 -140.989 GPRESSURE: 272300 239.91 112.306 -22.3222 308.512 348.393 157.192 349.14 142.344 -120.802 PRESSAVG: 272300 -126.239 14.8217 28.5944 -11.2795 -8.46983 51.7211 318.752 202.192 15.0681 GPRESSAVG: 272300 -124.204 11.2711 31.7166 -11.2396 -8.84632 48.3478 317.073 206.613 12.7264 ENERGY: 272300 2756.6699 12197.4605 6258.3954 260.2272 -121927.9724 2275.5098 710.1998 0.0000 30744.7931 -66724.7168 299.3882 -66511.3282 -66504.0437 300.6479 118.3209 155.8336 472643.8107 -39.8804 -40.1081 PRESSURE: 272350 -533.897 -216.667 -82.6372 -117.995 42.145 79.2189 -255.941 247.178 -168.89 GPRESSURE: 272350 -440.933 -274.179 13.5068 27.3878 67.4261 185.175 -266.988 146.335 -195.761 PRESSAVG: 272350 -64.9604 -165.563 51.3501 -67.3761 36.2551 167.414 -68.032 316.152 9.09248 GPRESSAVG: 272350 -52.1027 -160.406 54.9446 -76.2632 30.7167 163.69 -55.9707 314.113 6.63055 ENERGY: 272350 2773.9926 12024.4453 6331.2767 235.3629 -121802.9350 2040.0309 741.8974 0.0000 30936.6360 -66719.2933 301.2563 -66504.7956 -66499.4199 300.8962 -220.2138 -189.7561 473924.7965 -6.5376 -4.9185 TCL: membrane dimensions at step 21400: {16.6474629836 -15.8433194562} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4660 4663 4669 4726 4747 4768 4846 4900 4915 5023 5041 5173 5284 5329 5407 5422 5485 5491 5533 5626 5737 5836 5905 6043 9852 9882 9888 9918 10035 10041 10047 10056 10062 10200 10227 10236 10242 10293 10374 10416 10671 10737 10797 14871 14880 14895 14904 14910 14925 14928 15030 15042 15054 15120 15132 15264 15291 15324 15372 15384 15408 15414 15435 15492 15507 15555 15693 15804 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19486 19540 21124 25066 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4738 4777 4807 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5395 5434 5548 5632 5803 9855 9861 9876 9903 9906 9909 9912 9936 9972 10002 10011 10065 10128 10215 10239 10287 10341 10350 10455 10461 10509 10560 10563 10587 10698 10722 10860 10977 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15087 15177 15180 15186 15249 15327 15396 15477 15486 15489 15513 15522 15552 15612 15615 15642 15702 15849 15867 15984 18958 18982 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19633 19759 19786 19798 19813 19900 23392 24142 24979 25423 26653 27070 27346 27598 27850 30792 30876 30882 32738 32801 32807 32894 34603 34726 34732 34741 34762 34819 36657 39331 TCL: Reassign waters to push at step: 21400 PRESSURE: 272400 -84.4314 49.3553 187.23 75.8498 -286.988 141.515 74.6992 -7.51746 427.833 GPRESSURE: 272400 -35.5202 45.5876 51.6408 12.0753 -138.17 43.5872 107.835 49.6899 351.345 PRESSAVG: 272400 49.1247 -54.3899 97.5802 13.8239 -50.53 96.5846 -95.6357 160.947 8.17366 GPRESSAVG: 272400 37.9292 -48.1211 101.463 20.2943 -40.05 93.0207 -99.9227 154.175 13.8221 ENERGY: 272400 2825.5215 12056.7517 6277.7507 247.2023 -121998.2286 2257.5385 739.9229 0.0000 30879.1123 -66714.4287 300.6962 -66497.6513 -66501.2454 301.0359 18.8047 59.2181 473329.9206 2.2561 3.9004 PRESSURE: 272450 -115.797 -159.524 -16.4625 -126.558 -92.9447 142.454 315.49 -204.024 205.243 GPRESSURE: 272450 -186.382 -146.997 20.8319 -68.3725 -41.7932 64.8253 341.46 -145.282 271.795 PRESSAVG: 272450 37.0118 39.3578 101.125 81.3572 3.41134 228.236 184.672 -70.6871 42.8491 GPRESSAVG: 272450 32.3658 44.9771 96.0273 84.2169 11.6085 232.55 189.104 -69.2301 40.228 ENERGY: 272450 2783.4335 12162.1239 6308.6809 268.0429 -122066.1825 2222.0444 728.5033 0.0000 30975.6849 -66617.6688 301.6366 -66400.5401 -66404.7348 300.7164 -1.1659 14.5399 473792.1478 27.7574 28.0674 TCL: membrane dimensions at step 21500: {16.6852403096 -15.8582816435} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4675 4726 4747 4768 4846 4900 4915 5023 5041 5173 5284 5329 5407 5422 5485 5491 5533 5539 5626 5737 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10200 10227 10236 10242 10245 10338 10374 10416 10671 10737 10797 14871 14880 14895 14904 14910 14925 14928 15030 15042 15054 15120 15132 15264 15291 15324 15372 15384 15408 15414 15435 15492 15507 15555 15693 15804 16110 16143 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19360 19390 19486 19540 21124 25066 30783 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4738 4777 4807 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5395 5434 5548 5608 5632 5803 5875 9855 9876 9906 9909 9912 9936 9972 10011 10065 10128 10215 10239 10248 10287 10341 10350 10455 10509 10530 10560 10563 10587 10698 10722 10860 10977 11082 14886 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15186 15249 15327 15396 15477 15486 15489 15513 15522 15552 15612 15615 15642 15702 15849 15867 15984 18958 18982 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19633 19759 19798 19813 19900 23392 24142 24979 25423 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32894 34603 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 21500 PRESSURE: 272500 445.778 94.4446 -310.981 130.777 308.804 211.985 -78.11 -61.2955 -201.323 GPRESSURE: 272500 362.945 146.572 -259.172 174.56 355.105 197.468 100.244 -105.283 -58.7599 PRESSAVG: 272500 -56.9098 -43.3543 -252.22 -8.91627 107.974 121.016 21.9113 -172.204 -35.627 GPRESSAVG: 272500 -52.0091 -53.0994 -252.775 -14.0035 100.477 111.34 26.4953 -160.958 -29.4558 TIMING: 272500 CPU: 621.634, 0.0275833/step Wall: 621.634, 0.0275833/step, 1.75844 hours remaining, 87701 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 272500 2748.2200 12141.0977 6274.1464 261.9785 -121767.9734 2250.2038 714.9011 0.0000 30704.5178 -66672.9081 298.9960 -66458.8754 -66451.7393 300.7007 184.4198 219.7632 473983.0349 5.1458 6.3374 PRESSURE: 272550 27.2197 -143.318 -231.727 -14.4814 7.59533 -78.927 -73.6244 2.27666 387.458 GPRESSURE: 272550 17.3341 -162.669 56.9487 -14.849 91.1833 1.70924 -145.382 -64.5109 446.606 PRESSAVG: 272550 -52.2446 98.4825 -143.279 179.469 64.318 57.6214 47.2275 -13.5522 -75.3594 GPRESSAVG: 272550 -43.3251 96.1087 -138.077 184.336 60.0471 68.13 43.6305 -18.2003 -75.2668 ENERGY: 272550 2762.0188 11917.0974 6234.0086 264.1881 -121920.9145 2223.0465 722.6509 0.0000 30813.4992 -66984.4050 300.0572 -66774.3464 -66754.8760 299.7650 140.7575 185.0412 473472.9716 -21.0953 -19.5149 TCL: membrane dimensions at step 21600: {16.7024111898 -15.8405137372} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4534 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4675 4726 4747 4768 4846 4900 4915 5023 5041 5173 5284 5329 5407 5422 5485 5491 5533 5539 5626 5737 5800 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10200 10227 10242 10245 10338 10374 10416 10671 10737 10797 14871 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15120 15132 15264 15291 15324 15372 15408 15414 15435 15492 15507 15555 15693 15804 16110 16143 16221 18949 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19486 19510 19540 21124 22450 23800 25066 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4807 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5395 5434 5548 5632 5803 9855 9876 9903 9906 9909 9912 9936 9972 10011 10065 10128 10215 10239 10248 10287 10341 10350 10455 10461 10509 10530 10560 10563 10587 10698 10722 10860 10977 11100 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15615 15642 15702 15744 15867 15984 18958 18982 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19759 19786 19798 19813 19900 19933 23392 24142 24979 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 34603 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 21600 PRESSURE: 272600 -270.723 65.9702 211.51 84.9305 -97.8536 -204.131 -13.3803 -185.913 -123.258 GPRESSURE: 272600 -284.323 105.456 275.222 185.288 -21.8774 -165.423 -197.299 -268.964 -183.369 PRESSAVG: 272600 -141.725 46.9414 -4.45844 70.9525 -48.8458 -164.348 -33.1573 -102.472 -101.001 GPRESSAVG: 272600 -146.353 48.085 2.04625 72.1405 -41.8585 -172.434 -41.5357 -106.365 -110.004 ENERGY: 272600 2842.6328 11992.9382 6236.4656 240.0474 -121817.6604 2114.2268 721.9975 0.0000 30766.9619 -66902.3901 299.6041 -66686.4936 -66692.6851 298.9387 -163.9450 -163.1898 473486.0942 -97.1907 -99.4052 PRESSURE: 272650 -398.864 138.769 118.51 158.435 -798.783 67.4376 -113.199 114.78 214.953 GPRESSURE: 272650 -411.855 -90.0562 193.186 236.358 -766.679 172.41 -148.837 238.604 266.461 PRESSAVG: 272650 44.4119 20.876 54.8816 55.8329 -50.881 -16.9133 -222.63 -15.5402 -67.1034 GPRESSAVG: 272650 39.091 19.1253 46.5819 52.9553 -48.7402 -16.9396 -213.211 -9.0685 -68.8823 ENERGY: 272650 2756.4501 12059.2638 6275.7324 265.5762 -121514.4996 1891.7495 738.5836 0.0000 30727.6729 -66799.4710 299.2215 -66583.6380 -66585.5971 299.6866 -327.5648 -304.0243 473958.6542 -24.5242 -26.1772 TCL: membrane dimensions at step 21700: {16.7119966688 -15.8992830971} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5023 5041 5083 5173 5284 5329 5407 5422 5485 5491 5533 5626 5737 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10236 10245 10338 10374 10416 10671 10737 10797 14871 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15132 15324 15372 15408 15414 15435 15492 15507 15555 15693 15804 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19486 19510 19540 21124 23800 25066 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4771 4777 4807 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5395 5434 5548 5632 5686 5803 5875 9855 9876 9903 9906 9909 9912 9936 9972 10011 10065 10128 10188 10239 10248 10287 10341 10350 10455 10509 10530 10560 10563 10587 10698 10722 10860 10917 10977 11100 14886 14916 14919 14931 14949 14997 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15642 15702 15777 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19759 19798 19813 19900 19933 23392 24142 24979 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32894 34603 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 21700 PRESSURE: 272700 -56.0903 -341.838 -8.53917 -269.161 480.923 136.463 -57.262 210.226 -93.0846 GPRESSURE: 272700 -47.5618 -301.744 39.1752 -265.466 559.508 92.2767 -46.9796 21.0258 -79.382 PRESSAVG: 272700 -51.8278 -178.691 127.735 -115.478 -59.3679 -31.2173 17.1985 13.4555 67.6778 GPRESSAVG: 272700 -51.6746 -172.684 125.842 -125.201 -58.1509 -19.1856 18.1757 7.08627 66.0883 ENERGY: 272700 2735.1712 12020.1736 6325.7611 254.5320 -121862.5360 2167.7622 721.9003 0.0000 30804.6277 -66832.6079 299.9709 -66619.2385 -66613.1206 300.0502 110.5828 144.1880 472595.0687 -14.5059 -14.5791 PRESSURE: 272750 129.06 -235.193 -121.245 -227.473 57.1997 -5.87498 3.8255 396.294 162.786 GPRESSURE: 272750 110.657 -256.488 -80.941 -113.431 -1.80381 -51.0009 -193.47 285.418 280.586 PRESSAVG: 272750 -35.1469 -197.131 -6.24219 -163.471 -12.9068 -78.5368 67.2157 122.57 -10.8618 GPRESSAVG: 272750 -30.653 -203.583 6.71357 -148.625 -16.9437 -82.5397 69.4187 117.414 -9.47935 ENERGY: 272750 2798.7297 12075.9624 6300.6419 259.1682 -122009.7619 2179.3615 718.8677 0.0000 30699.7248 -66977.3057 298.9493 -66759.5451 -66769.2561 300.3372 116.3483 129.8132 472707.7266 -19.6385 -19.0253 TCL: membrane dimensions at step 21800: {16.7149708322 -15.9275560927} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5023 5041 5083 5173 5275 5284 5329 5407 5422 5485 5491 5533 5626 5737 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10242 10245 10338 10374 10416 10671 10737 10797 14871 14874 14880 14895 14904 14910 14925 14928 15030 15042 15054 15120 15132 15324 15372 15408 15414 15435 15492 15507 15555 15693 15804 16110 16143 18949 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19486 19540 21124 25066 28144 30783 30867 30894 30921 30945 32708 32792 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4738 4771 4807 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5395 5434 5548 5608 5632 5686 5803 5875 9855 9903 9906 9909 9912 9936 9954 9972 10011 10065 10128 10239 10248 10287 10341 10350 10455 10509 10560 10563 10587 10698 10722 10860 10917 10977 11100 14886 14913 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15615 15642 15702 15777 15867 15984 18958 18982 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19759 19786 19798 19813 19900 19933 23392 24142 24403 24979 26653 27346 27598 27850 30792 30876 30882 32738 32765 32801 32807 34603 34726 34732 34741 34762 34819 36657 36744 39331 39802 TCL: Reassign waters to push at step: 21800 PRESSURE: 272800 -343.811 -128.031 -134.457 -161.181 -432.675 -323.826 -24.4023 188.072 226.786 GPRESSURE: 272800 -274.274 59.2643 -39.4813 -264.83 -335.891 -292.127 -139.342 236.898 113.166 PRESSAVG: 272800 18.5057 105.259 2.40641 113.384 -31.3402 -445.462 125.781 88.1583 71.2789 GPRESSAVG: 272800 25.1703 107.348 4.31054 108.72 -40.6333 -446.593 118.703 83.7688 79.5231 ENERGY: 272800 2754.8947 12054.7685 6275.9730 246.6919 -121873.2708 2054.8577 735.6678 0.0000 30648.1950 -67102.2222 298.4475 -66884.2834 -66894.2568 299.2645 -183.2336 -165.6663 472583.0075 19.4815 21.3534 PRESSURE: 272850 -51.1342 403.445 75.6766 403.305 -330.863 -240.885 15.1515 -350.939 -72.0428 GPRESSURE: 272850 -23.3764 446.686 24.4722 318.502 -272.922 -213.722 -35.1621 -426.093 -7.51323 PRESSAVG: 272850 58.8711 112.572 -37.9105 76.3526 -97.5684 -333.348 -77.9241 -135.091 -24.0795 GPRESSAVG: 272850 63.6091 105.049 -45.3502 76.2739 -84.628 -330.528 -78.9153 -124.203 -36.5542 ENERGY: 272850 2731.8335 12083.9297 6252.7419 239.2726 -121996.2136 2174.5125 712.2861 0.0000 30701.8473 -67099.7900 298.9700 -66886.0806 -66880.0485 298.5054 -151.3468 -101.2705 472828.3284 -20.9256 -19.1910 TCL: membrane dimensions at step 21900: {16.6923798298 -15.8444809388} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5023 5041 5083 5173 5275 5284 5329 5407 5422 5485 5491 5533 5626 5737 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10242 10245 10293 10338 10374 10416 10671 10737 10797 14871 14880 14895 14904 14910 14925 14928 14958 15027 15030 15042 15054 15120 15132 15291 15324 15372 15408 15414 15492 15507 15555 15693 15804 16143 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 19486 21124 25066 28144 30783 30867 30894 30921 30945 32708 32792 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4744 4777 4807 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5395 5434 5548 5608 5632 5686 5803 5875 9855 9876 9903 9906 9909 9912 9936 9954 9972 10011 10065 10071 10128 10239 10248 10341 10350 10455 10509 10560 10563 10587 10698 10722 10860 10977 11100 14886 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15642 15702 15777 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19759 19798 19813 19900 19933 23392 24142 24403 24979 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32894 34603 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 21900 PRESSURE: 272900 -368.653 -119.446 -27.5524 -103.651 -12.2263 -146.84 -31.3853 -373.845 61.3163 GPRESSURE: 272900 -154.905 -74.3592 -25.8966 -3.75848 -48.271 -84.146 67.2486 -319.55 22.1748 PRESSAVG: 272900 -99.9239 77.5645 -108.41 79.1375 4.12571 -20.9429 -122.412 -247.331 83.6607 GPRESSAVG: 272900 -113.096 91.1261 -101.786 64.6388 3.17573 -15.5344 -124.13 -258.337 95.0557 ENERGY: 272900 2778.6179 12068.0289 6232.5102 250.6597 -121709.6534 1963.4644 752.9774 0.0000 30534.5803 -67128.8146 297.3412 -66915.9626 -66910.1933 298.1526 -106.5209 -60.3337 472534.0123 -4.0458 -4.9548 PRESSURE: 272950 49.4513 -553.768 -154.081 -385.627 -346.047 22.2444 -203.119 -217.816 250.443 GPRESSURE: 272950 108.545 -452.964 -235.636 -361.068 -361.795 -33.5599 -207.137 -175.583 309.835 PRESSAVG: 272950 69.6066 -190.269 -253.939 -81.1025 59.7988 114.326 -241.431 -199.958 4.90803 GPRESSAVG: 272950 80.3083 -180.321 -260.428 -76.8773 54.4734 103.051 -244.377 -186.307 0.320346 ENERGY: 272950 2787.5221 12165.2438 6245.9274 256.7586 -122132.7324 2222.8632 716.4298 0.0000 30577.4473 -67160.5402 297.7586 -66946.4015 -66943.2750 299.2279 -15.3843 18.8617 472499.4311 44.7711 45.0340 TCL: membrane dimensions at step 22000: {16.7404230249 -15.8944119492} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4534 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5023 5041 5083 5173 5275 5284 5329 5407 5422 5491 5533 5626 5737 5800 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10242 10245 10293 10338 10374 10416 10671 10737 10797 14871 14880 14895 14904 14910 14925 14928 14958 15024 15030 15042 15054 15120 15132 15291 15324 15372 15384 15408 15414 15435 15492 15507 15555 15693 15804 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19540 21124 22009 22450 25066 28144 30783 30867 30894 30921 30945 32708 32792 32819 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4738 4777 4807 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5395 5434 5548 5608 5632 5686 5803 9855 9876 9903 9906 9909 9912 9936 9972 10011 10065 10071 10104 10128 10239 10248 10341 10350 10455 10509 10560 10563 10587 10698 10722 10860 10977 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15642 15702 15777 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19759 19798 19813 19900 19933 23392 24142 24979 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 34603 34726 34732 34741 34762 34780 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 22000 WRITING COORDINATES TO DCD FILE AT STEP 273000 WRITING COORDINATES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART COORDINATES PRESSURE: 273000 405.925 -2.3642 -157.375 184.473 -33.638 -293.24 -122.244 -222.488 466.881 GPRESSURE: 273000 388.52 -78.3747 -232.07 102.699 111.756 -270.866 5.93795 -155.208 406.961 PRESSAVG: 273000 -55.317 -256.036 57.9782 -83.6542 -60.9416 -49.2215 3.889 -117.427 -57.3327 GPRESSAVG: 273000 -68.0314 -265.265 58.6771 -81.3768 -56.426 -49.2763 20.5392 -120.451 -45.5225 TIMING: 273000 CPU: 635.508, 0.027747/step Wall: 635.508, 0.027747/step, 1.76502 hours remaining, 87951 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 273000 2719.6459 11968.3342 6231.8150 240.4523 -121868.4072 2216.3035 722.7184 0.0000 30671.4400 -67097.6980 298.6739 -66882.9808 -66883.9831 300.0959 279.7226 302.4123 473106.1228 -57.8638 -56.6599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 273000 WRITING VELOCITIES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 273050 -611.851 -117.04 106.412 -32.9812 -306.404 189.49 180.72 -1.53788 -515.272 GPRESSURE: 273050 -605.252 -93.601 -31.1229 -93.2629 -298.473 170.111 252.815 21.8309 -434.421 PRESSAVG: 273050 10.1205 -72.4475 56.6727 99.9792 -25.1586 -15.8569 72.102 -117.164 79.8975 GPRESSAVG: 273050 19.5217 -85.6342 49.5772 98.3804 -25.1245 -14.0994 76.0653 -108.846 71.258 ENERGY: 273050 2776.0156 12010.1702 6320.9159 245.8370 -121651.4815 1763.3356 722.3360 0.0000 30769.5406 -67043.3306 299.6292 -66833.2815 -66816.3112 299.0967 -477.8427 -446.0487 473539.0939 21.6198 21.8850 TCL: membrane dimensions at step 22100: {16.7230895414 -15.8712720975} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5023 5041 5083 5173 5275 5284 5329 5407 5422 5491 5533 5539 5626 5737 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10242 10245 10293 10338 10374 10416 10671 10737 10797 14871 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15120 15132 15267 15291 15324 15372 15384 15408 15414 15492 15507 15555 15693 15804 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19486 19540 21124 22009 22450 25066 28144 30783 30867 30894 30921 30945 32708 32819 34717 36558 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5395 5434 5548 5632 5686 5809 9855 9861 9876 9903 9906 9909 9912 9936 9972 10011 10065 10104 10128 10239 10290 10341 10350 10455 10509 10560 10563 10587 10698 10722 10860 10977 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15642 15702 15777 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19516 19519 19531 19534 19546 19759 19798 19900 19933 23392 24142 24403 24979 25423 26653 27346 27850 30792 30876 30882 30969 32738 32801 32807 34603 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 22100 PRESSURE: 273100 100.369 -129.797 -27.2204 -130.335 200.858 274.508 -62.6715 71.5651 -400.183 GPRESSURE: 273100 122.834 41.0313 -13.7478 -84.9809 127.701 271.705 -28.3554 206.72 -276.328 PRESSAVG: 273100 45.0363 69.1926 132.931 66.8118 11.5894 316.639 189.392 102.018 38.0856 GPRESSAVG: 273100 40.6464 68.7178 139.071 76.9843 5.44173 316.323 184.095 91.1573 45.2425 ENERGY: 273100 2768.9163 12018.7301 6271.2913 248.9272 -121770.1856 2083.4587 723.4527 0.0000 30638.9462 -67016.4632 298.3575 -66802.5054 -66801.3555 299.4642 -32.9853 -8.5978 473188.6971 31.5704 30.4435 PRESSURE: 273150 -504.267 -84.854 -69.7071 46.8417 273.295 -257.194 -140.731 -450.165 39.6188 GPRESSURE: 273150 -361.59 -124.472 -195.524 -49.2732 390.756 -161.008 -83.1456 -546.354 -52.6831 PRESSAVG: 273150 -36.0502 -131.826 3.00487 -52.6728 -7.95375 173.277 -77.0788 -21.9327 21.1076 GPRESSAVG: 273150 -33.2031 -122.564 -13.6073 -58.9537 -3.42098 180.281 -71.6974 -21.1918 19.626 ENERGY: 273150 2788.4912 12084.2035 6261.0047 244.1826 -122220.4909 2209.4228 709.0248 0.0000 30992.3262 -66931.8352 301.7986 -66717.3038 -66717.4930 298.7756 -63.7844 -7.8392 472261.0246 -7.6321 -5.6660 TCL: membrane dimensions at step 22200: {16.7043519692 -15.8693821408} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5023 5041 5173 5275 5284 5329 5407 5422 5491 5533 5539 5626 5737 5836 5905 6061 9852 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10242 10245 10293 10338 10374 10416 10671 10737 10797 14871 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15435 15492 15507 15555 15693 15804 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 19486 19540 21124 22009 22450 25066 28144 30783 30867 30894 30921 30945 32708 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5395 5434 5548 5632 5686 9855 9876 9903 9906 9909 9912 9936 9972 10011 10065 10104 10128 10188 10215 10239 10290 10341 10350 10455 10509 10560 10563 10587 10680 10698 10722 10860 10977 14913 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15549 15552 15612 15642 15702 15711 15777 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19744 19759 19798 19900 19933 23392 24142 24979 25456 26653 27346 27598 27850 30792 30876 30882 30969 32738 32801 32807 32894 34603 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 22200 PRESSURE: 273200 -570.474 -383.237 -37.921 -96.4185 9.06046 83.9026 -100.374 -73.8599 -268.775 GPRESSURE: 273200 -577.13 -458.395 -65.3137 100.816 136.27 5.96293 -63.3533 -107.429 -264.373 PRESSAVG: 273200 -40.5926 -148.796 -130.212 108.69 -17.6515 96.1386 -196.858 -51.6772 -83.6291 GPRESSAVG: 273200 -44.9125 -140.996 -118.287 106.864 -10.2233 81.6769 -197.593 -42.3969 -80.9388 ENERGY: 273200 2813.3817 12221.8801 6252.2325 255.6293 -122174.7704 2064.2330 737.0060 0.0000 30864.3159 -66966.0919 300.5521 -66749.4329 -66753.8035 300.4438 -276.7296 -235.0777 472032.1978 -47.2911 -45.3582 PRESSURE: 273250 124.618 -136.086 -93.4921 -118.132 -62.4685 -177.613 -17.8474 -219.459 390.425 GPRESSURE: 273250 188.946 -42.4908 -179.7 -196.635 -159.462 -186.672 -6.65613 -85.0879 431.844 PRESSAVG: 273250 -37.4832 -115.794 -141.319 8.48507 -50.0817 -99.9399 -161.439 -156.434 -49.5953 GPRESSAVG: 273250 -34.3822 -109.687 -151.632 7.48122 -52.5794 -93.5246 -154.999 -157.706 -52.6596 ENERGY: 273250 2814.2301 11894.3804 6260.9649 235.2411 -122055.5570 2178.7382 718.5980 0.0000 30749.5539 -67203.8503 299.4346 -66988.7817 -66986.7835 298.6461 150.8582 153.7760 471998.2588 -45.7200 -46.5404 TCL: membrane dimensions at step 22300: {16.7003570323 -15.8767215956} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5023 5041 5173 5275 5284 5329 5407 5422 5485 5491 5533 5539 5626 5737 5836 5905 9852 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10242 10245 10293 10338 10374 10416 10671 10737 10797 14871 14880 14895 14904 14910 14925 14928 14958 15027 15030 15042 15054 15120 15132 15267 15291 15324 15372 15384 15408 15414 15492 15507 15555 15693 15804 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19540 21124 25066 28144 30783 30867 30894 30921 30945 32708 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4651 4654 4738 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5434 5548 5632 5686 5803 5809 9855 9876 9903 9906 9909 9912 9936 9972 10011 10065 10104 10128 10239 10341 10350 10455 10509 10560 10563 10587 10680 10722 10860 10977 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15642 15702 15777 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19624 19759 19798 19900 19933 23392 24142 24979 25456 26653 27346 27598 27850 28240 30792 30876 30882 30969 32738 32801 32807 34603 34726 34732 34741 34762 34780 34819 36657 39331 TCL: Reassign waters to push at step: 22300 PRESSURE: 273300 -168.747 -277.874 35.6512 -420.296 368.612 -112.481 314.555 -248.664 -660.348 GPRESSURE: 273300 -64.5963 -268.888 16.6163 -315.785 263.717 -135.022 189.829 -290.122 -582.338 PRESSAVG: 273300 -25.76 77.4702 -120.122 0.338738 10.6571 -149.189 40.713 -205.91 -33.0797 GPRESSAVG: 273300 -27.8429 73.3219 -117.024 -6.22869 0.259196 -145.495 32.9527 -207.814 -24.2472 ENERGY: 273300 2713.0876 11937.3338 6267.2730 265.7623 -121976.7690 1999.9001 719.4984 0.0000 30744.3704 -67329.5433 299.3841 -67117.9313 -67106.4267 298.5228 -153.4940 -127.7392 472095.4272 -16.0609 -17.2770 PRESSURE: 273350 72.6622 159.357 15.9177 88.7009 -94.4427 122.588 126.639 -44.9571 126.051 GPRESSURE: 273350 62.1435 67.2523 140.491 154.239 69.489 179.549 206.337 -67.667 39.3775 PRESSAVG: 273350 -79.0287 193.483 -54.3856 93.6352 -47.5625 74.0936 116.644 -129.619 7.47944 GPRESSAVG: 273350 -74.7206 185.941 -49.4752 98.6264 -40.4 67.2855 121.086 -120.483 -2.46742 ENERGY: 273350 2797.7189 11956.3644 6258.5774 249.3127 -122187.2506 2291.2750 700.4716 0.0000 30688.0896 -67245.4409 298.8360 -67030.5033 -67031.7615 299.3399 34.7569 57.0033 471971.8885 -39.7039 -39.1960 TCL: membrane dimensions at step 22400: {16.7038843365 -15.8883733498} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4534 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4675 4726 4747 4768 4840 4846 4900 4915 5023 5041 5083 5173 5284 5329 5407 5422 5491 5533 5539 5626 5737 5800 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10236 10245 10293 10338 10374 10416 10671 10797 14871 14874 14880 14895 14904 14910 14925 14928 14958 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15492 15507 15555 15693 15804 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19486 19540 21124 22009 30783 30867 30894 30921 30945 32708 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4738 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5395 5434 5548 5608 5632 5686 5803 5809 9855 9876 9903 9906 9909 9912 9936 9972 10011 10104 10128 10239 10341 10350 10455 10509 10560 10563 10680 10722 10977 14916 14919 14931 14949 14973 14997 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15642 15702 15711 15777 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19759 19798 19900 19933 23392 24142 24979 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 34603 34726 34732 34741 34762 34819 36657 39331 TCL: Reassign waters to push at step: 22400 PRESSURE: 273400 -365.32 -83.0269 -209.978 -149.068 327.208 111.523 -96.2724 229.173 -513.099 GPRESSURE: 273400 -309.105 -68.0402 -316.754 -145.274 252.185 82.954 -12.1546 154.426 -424.409 PRESSAVG: 273400 -43.815 111.365 -76.5836 41.8108 76.8691 -13.7034 24.5016 -25.5063 -5.56255 GPRESSAVG: 273400 -52.1322 113.397 -78.0038 41.0887 83.9384 -11.4251 23.7203 -30.1709 1.12426 ENERGY: 273400 2806.8722 11972.6561 6256.8548 264.5044 -122107.8487 2140.6883 738.2156 0.0000 30728.7883 -67199.2691 299.2323 -66982.7714 -66991.0755 299.3592 -183.7371 -160.4430 471856.6284 9.1639 10.9768 PRESSURE: 273450 230.916 -120.653 42.2331 -369.741 164.57 -173.213 -12.8499 38.6092 398.243 GPRESSURE: 273450 321.976 -193.606 -23.7565 -328.817 127.395 -151.046 121.392 1.06832 416.856 PRESSAVG: 273450 30.8891 42.5792 55.0856 -115.362 35 -207.035 47.002 33.7999 69.1239 GPRESSAVG: 273450 42.4688 42.7608 51.7244 -119.471 24.8661 -196.124 43.1443 25.2216 66.4828 ENERGY: 273450 2786.3149 12079.2601 6307.3042 282.4929 -122093.6668 2142.6003 709.5869 0.0000 30661.3809 -67124.7267 298.5759 -66906.9063 -66921.9076 300.6285 264.5764 288.7425 471439.3884 45.0043 44.6059 TCL: membrane dimensions at step 22500: {16.732971889 -15.8617239179} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4534 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4675 4726 4747 4768 4846 4900 4915 5023 5041 5083 5173 5275 5284 5329 5407 5422 5491 5533 5539 5626 5737 5836 5905 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10245 10293 10338 10374 10416 10431 10671 10737 10797 14871 14874 14880 14895 14904 14910 14925 14928 14958 15027 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15492 15555 15804 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19540 21124 30783 30867 30894 30921 30945 32708 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4738 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5395 5434 5548 5608 5632 5686 5803 5809 9855 9876 9903 9906 9909 9912 9936 9972 10011 10065 10104 10128 10215 10239 10248 10341 10350 10455 10509 10560 10563 10680 10722 10860 10977 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15618 15642 15702 15711 15777 15867 15948 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19759 19798 19900 19933 23392 24142 24979 26653 27346 27598 27850 30792 30876 30882 30969 32738 32801 32807 34603 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 22500 PRESSURE: 273500 4.42903 96.3272 -321.935 74.8194 188.952 -178.037 -85.2411 -142.627 -335.545 GPRESSURE: 273500 -50.7308 57.8957 -436.059 74.5065 294.33 -198.686 -32.2178 -206.452 -294.017 PRESSAVG: 273500 11.9323 78.8213 -22.4868 -34.6735 9.68745 -118.961 75.5144 62.9257 -56.06 GPRESSAVG: 273500 7.4825 77.0875 -15.7459 -31.5243 13.4957 -117.476 83.815 66.4912 -57.3067 TIMING: 273500 CPU: 649.383, 0.0277511/step Wall: 649.383, 0.0277511/step, 1.76142 hours remaining, 87629 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 273500 2769.2610 11973.4694 6341.2998 264.1091 -122315.7519 2200.2312 720.6770 0.0000 30883.5904 -67163.1139 300.7398 -66947.4365 -66953.4614 299.5516 -47.3881 -16.8061 471405.3687 -11.4801 -12.1095 PRESSURE: 273550 -23.1713 -226.544 -35.6755 -116.748 -101.414 286.602 -14.1476 -53.9687 362.516 GPRESSURE: 273550 39.9563 -274.955 22.6814 -91.4994 -101.883 214.432 -28.0255 3.72073 347.483 PRESSAVG: 273550 -78.5888 -9.90083 -115.627 4.34561 -73.9745 152.93 70.5366 -15.033 21.7037 GPRESSAVG: 273550 -77.1997 -16.3379 -115.087 12.8381 -69.8447 145.627 64.2625 -1.30969 28.7042 ENERGY: 273550 2791.4326 12004.1609 6329.0789 249.1542 -122108.4958 2226.2910 731.1947 0.0000 30781.1614 -66996.0220 299.7423 -66784.4809 -66776.8261 299.6435 79.3103 95.1856 472336.6179 -43.6199 -39.4467 TCL: membrane dimensions at step 22600: {16.669735532 -15.8417576726} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4534 4549 4573 4594 4633 4636 4642 4660 4663 4726 4747 4768 4840 4846 4900 4915 5023 5041 5173 5275 5284 5407 5422 5491 5533 5539 5737 5836 5905 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10245 10338 10374 10416 10671 10737 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15492 15555 15693 15804 16110 16143 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19540 21124 30783 30867 30894 30921 30945 32708 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5395 5434 5548 5632 5686 5803 5809 9855 9861 9903 9906 9909 9912 9972 10011 10128 10239 10341 10350 10455 10509 10560 10563 10680 10722 10917 10977 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15618 15642 15702 15711 15777 15849 15867 15984 18958 18982 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19516 19519 19531 19534 19546 19759 19798 19900 19933 23392 24142 24979 25423 26653 27346 27850 30792 30876 30882 30969 32738 32801 32807 34603 34663 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 22600 PRESSURE: 273600 -33.7333 157.853 181.066 239.475 384.578 175.888 -125.185 -206.222 46.375 GPRESSURE: 273600 -33.0964 76.1911 234.857 256.593 374.33 50.6349 -217.568 -216.522 155.166 PRESSAVG: 273600 -77.6916 61.6899 84.3629 167.545 -15.2457 270.198 -109.514 -114.05 -5.37705 GPRESSAVG: 273600 -79.6422 67.6846 89.7499 150.805 -15.5267 267.862 -114.847 -120.601 -3.87045 ENERGY: 273600 2822.8731 11935.9219 6293.8257 240.2711 -121845.8944 2042.6969 739.1711 0.0000 30753.9122 -67017.2224 299.4770 -66804.5353 -66800.0419 299.4276 132.4067 165.4665 472430.7626 -32.7715 -33.0131 PRESSURE: 273650 -504.962 -132.067 140.506 -203.404 -777.55 22.243 -52.8628 -288.833 142.068 GPRESSURE: 273650 -442.179 -126.838 149.224 -185.799 -759.715 -9.33886 15.64 -238.959 184.348 PRESSAVG: 273650 95.2041 25.4132 197.252 41.9749 -4.46913 148.754 -75.6988 -149.316 65.2206 GPRESSAVG: 273650 102.836 24.4604 195.58 39.5711 -3.27015 155.174 -68.5481 -161.797 59.0968 ENERGY: 273650 2741.3394 12003.4216 6299.8596 259.3596 -121701.0002 1904.1430 720.7483 0.0000 30735.1339 -67036.9948 299.2941 -66820.8915 -66828.6734 299.9135 -380.1480 -339.1819 473100.0840 51.9852 52.8874 TCL: membrane dimensions at step 22700: {16.6735282724 -15.8007182141} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4726 4747 4768 4840 4846 4900 4915 5023 5041 5083 5170 5173 5275 5284 5407 5422 5491 5533 5539 5626 5737 5836 5905 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10242 10245 10293 10338 10374 10416 10671 10797 14871 14874 14880 14895 14904 14925 14928 14958 15027 15030 15042 15120 15132 15267 15324 15372 15408 15414 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 21124 22009 30783 30867 30894 30921 30945 32708 32819 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4777 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5356 5374 5395 5434 5548 5608 5686 5803 9855 9861 9876 9903 9906 9909 9912 9936 9972 10011 10128 10239 10341 10350 10455 10509 10560 10563 10722 10977 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15087 15177 15180 15249 15306 15396 15477 15486 15489 15513 15522 15552 15612 15618 15642 15702 15711 15849 15867 15948 15984 18958 18982 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19534 19546 19624 19744 19759 19798 19900 19933 23392 24142 24979 25456 26653 27346 27850 30792 30876 30882 30969 32738 32801 32807 34603 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 22700 PRESSURE: 273700 -338.003 -120.736 42.0068 -309.511 -130.257 605.229 222.199 326.195 -134.64 GPRESSURE: 273700 -271.51 -74.4568 -77.9506 -362.573 -196.117 584.619 135.196 214.696 -101.828 PRESSAVG: 273700 2.99015 27.363 212.513 -79.4209 -12.2177 319.523 167.332 -15.9823 -23.8206 GPRESSAVG: 273700 -0.683208 27.1271 209.207 -69.2202 -15.9378 325.555 160.426 -13.415 -17.0733 ENERGY: 273700 2724.8824 12033.9531 6268.2646 256.6333 -121987.8850 2178.9646 729.1554 0.0000 30799.3654 -66996.6660 299.9196 -66781.7503 -66785.7114 299.1922 -200.9668 -189.8182 473548.9660 -11.0160 -11.2315 PRESSURE: 273750 721.346 326.311 -349.537 126.288 300.709 402.872 -31.9532 520.187 259.022 GPRESSURE: 273750 750.216 305.635 -223.25 125.835 331.987 319.612 106.061 442.285 294.368 PRESSAVG: 273750 -4.32418 87.084 -92.5419 -126.279 -3.38248 238.622 199.048 122.821 28.6806 GPRESSAVG: 273750 -1.27007 81.73 -87.0204 -134.87 1.62248 237.25 203.791 124.324 30.157 ENERGY: 273750 2704.0789 11905.4183 6238.0741 255.3208 -122029.7039 2301.9727 717.4465 0.0000 30872.9937 -67034.3988 300.6366 -66825.5137 -66806.6456 299.7143 427.0258 458.8569 473565.6465 6.9913 10.1698 TCL: membrane dimensions at step 22800: {16.7054522702 -15.8929453168} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4726 4747 4768 4840 4846 4900 4915 5023 5041 5083 5170 5173 5275 5284 5329 5407 5422 5491 5533 5539 5626 5737 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10242 10245 10293 10338 10374 10416 10671 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 21124 22009 22450 25066 30783 30867 30894 30921 30945 32708 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5395 5434 5548 5608 5632 5686 5803 5875 9855 9861 9903 9906 9909 9912 9936 9972 10011 10128 10239 10341 10350 10455 10509 10560 10563 10722 10977 14877 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15087 15177 15180 15249 15288 15306 15396 15477 15486 15489 15513 15522 15552 15612 15642 15702 15711 15867 15948 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19624 19744 19759 19798 19900 19933 23392 24142 24979 26653 27346 27850 30792 30876 30882 32738 32801 32807 34603 34726 34732 34741 34762 34819 36657 36883 39331 39802 TCL: Reassign waters to push at step: 22800 PRESSURE: 273800 -371.58 10.5621 -135.28 -100.76 -269.155 -275.004 90.516 235.248 -230.061 GPRESSURE: 273800 -325.129 -112.717 -148.51 35.144 -295.31 -255.315 68.591 327.055 -148.63 PRESSAVG: 273800 -21.6397 166.4 -260.983 -19.2069 -127.307 -16.0307 -23.2099 377.241 71.2899 GPRESSAVG: 273800 -18.6141 164.016 -267.142 -9.05138 -124.151 -18.033 -23.577 380.142 68.6353 ENERGY: 273800 2795.0347 12069.0445 6321.2223 241.2892 -121861.8932 2210.4582 712.4206 0.0000 30526.1376 -66986.2860 297.2590 -66768.9148 -66782.2530 298.9260 -290.2656 -256.3562 473564.1642 -25.8857 -24.7098 PRESSURE: 273850 -13.8759 -362.266 84.6807 -150.355 -65.2791 -150.66 250.842 116.335 -398.872 GPRESSURE: 273850 -2.43572 -348.055 23.5651 -121.312 -97.5186 -199.76 211.293 -64.0488 -317.683 PRESSAVG: 273850 90.6656 126.42 -170.973 183.079 -22.9377 -249.644 40.3653 179.714 34.2065 GPRESSAVG: 273850 92.0322 131.337 -161.227 174.798 -26.6954 -252.165 35.6141 177.344 40.6618 ENERGY: 273850 2714.7475 12017.8071 6252.3042 253.0894 -121797.8713 2013.2647 718.4651 0.0000 30835.5887 -66992.6046 300.2723 -66781.5528 -66770.1455 299.4405 -159.3425 -139.2125 473181.4152 33.9781 35.3328 TCL: membrane dimensions at step 22900: {16.7105055362 -15.9086266478} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4534 4540 4549 4573 4594 4633 4636 4642 4660 4663 4726 4747 4768 4840 4846 4900 4915 5023 5083 5170 5173 5275 5284 5407 5422 5491 5533 5539 5626 5737 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10242 10245 10293 10338 10374 10416 10671 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19396 21124 22009 30783 30867 30894 30921 30945 32708 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5395 5425 5434 5548 5608 5632 5686 5803 5809 5875 9855 9876 9903 9906 9909 9912 9972 10011 10065 10071 10104 10128 10239 10350 10455 10509 10560 10563 10722 10977 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15087 15177 15180 15249 15306 15396 15477 15486 15489 15513 15522 15552 15612 15618 15642 15702 15711 15777 15867 15948 15963 15984 18958 18982 19021 19060 19090 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19534 19546 19624 19744 19759 19798 19900 19933 23392 24142 24979 25423 26293 26653 27346 27598 27850 30792 30876 30882 30969 32738 32801 32807 34603 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 22900 PRESSURE: 273900 302.86 -14.3566 180.222 195.458 -274.27 44.7096 -34.6432 -122.398 160.69 GPRESSURE: 273900 220.668 115.138 161.347 135.455 -194.571 39.1093 56.6404 -80.1248 261.994 PRESSAVG: 273900 81.5809 31.9047 14.6267 268.467 -29.6561 -34.6356 48.2378 10.3301 -29.5853 GPRESSAVG: 273900 80.0132 26.5981 5.71864 268.19 -25.8572 -22.1166 51.0905 9.30006 -28.0369 ENERGY: 273900 2709.3122 11916.2725 6289.5436 249.4407 -122076.0014 2368.0529 722.8092 0.0000 30871.7324 -66948.8379 300.6243 -66733.4640 -66738.5700 299.5163 63.0932 96.0305 472299.0542 7.4465 8.7064 PRESSURE: 273950 -187.611 -289.945 157.095 -332.671 -112.116 393.726 56.0167 28.8634 304.361 GPRESSURE: 273950 -129.373 -244.676 248.643 -376.994 -67.5518 391.367 82.5895 177.259 274.619 PRESSAVG: 273950 57.6285 -65.5572 209.619 18.2115 28.3769 236.755 8.73957 -95.9107 28.405 GPRESSAVG: 273950 66.1527 -68.3585 212.95 21.5195 24.6163 238.007 21.6419 -88.8809 27.0527 ENERGY: 273950 2682.4138 11969.0200 6311.0291 265.6449 -121924.3681 2288.5810 740.9972 0.0000 30724.1315 -66942.5505 299.1870 -66729.3728 -66724.7013 300.0673 1.5446 25.8979 473038.7363 38.1368 39.2739 TCL: membrane dimensions at step 23000: {16.7220083656 -15.9218119701} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4726 4747 4768 4840 4846 4900 4915 5023 5041 5083 5170 5173 5275 5284 5329 5407 5422 5491 5533 5539 5626 5737 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10245 10293 10338 10374 10416 10671 10797 14871 14874 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 21124 22009 30783 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4807 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5395 5425 5434 5548 5632 5686 5803 5809 9855 9861 9903 9906 9909 9912 9936 9972 10011 10065 10128 10188 10239 10350 10455 10509 10518 10560 10563 10587 10722 10977 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15087 15177 15180 15186 15249 15282 15288 15396 15477 15486 15489 15513 15522 15552 15612 15618 15642 15702 15711 15849 15948 15984 16020 18958 18982 19060 19090 19099 19138 19141 19150 19177 19195 19234 19276 19291 19333 19411 19477 19519 19531 19534 19546 19624 19744 19759 19798 19900 19933 23392 24142 24979 25423 26293 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32807 34603 34663 34726 34732 34741 34762 34819 36657 36744 39331 39802 TCL: Reassign waters to push at step: 23000 WRITING COORDINATES TO DCD FILE AT STEP 274000 WRITING COORDINATES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 274000 -561.9 -96.0902 269.343 -405.54 -24.6477 110.646 188.025 -37.7023 -153.82 GPRESSURE: 274000 -610.492 28.5025 257.758 -493.31 31.5714 -49.0359 126.855 -27.8295 -115.325 PRESSAVG: 274000 -114.862 -111.69 53.5869 -246.777 -35.4149 257.518 -43.6075 -11.5981 77.3255 GPRESSAVG: 274000 -125.365 -110.676 52.9374 -247.338 -33.2781 252.503 -56.5609 -16.4518 86.3657 TIMING: 274000 CPU: 663.19, 0.0276134/step Wall: 663.19, 0.0276134/step, 1.74885 hours remaining, 87928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 274000 2824.9312 11968.3835 6293.7136 251.7292 -121840.7260 1966.0603 729.9718 0.0000 30806.3697 -66999.5668 299.9878 -66788.6847 -66775.6948 299.5827 -246.7890 -231.4151 472598.6141 -24.3170 -24.0926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 274000 PRESSURE: 274050 27.8315 16.2423 70.8252 -240.469 138.05 -121.291 -150.391 177.739 495.661 GPRESSURE: 274050 123.794 -12.5875 49.5901 -253.264 179.65 -201.385 -124.92 314.896 387.674 PRESSAVG: 274050 -3.04993 -115.285 113.885 -387.985 22.3205 -41.4179 -13.7561 37.2039 16.4854 GPRESSAVG: 274050 -0.63383 -108.829 108.776 -387.686 27.0845 -34.5087 -8.6016 42.1918 11.3204 ENERGY: 274050 2823.5929 12097.5422 6332.6989 248.0398 -122031.5678 2136.6681 700.2426 0.0000 30683.3943 -67009.3889 298.7903 -66795.1952 -66795.9555 299.0848 220.5141 230.3724 471700.8924 11.9187 12.5903 TCL: membrane dimensions at step 23100: {16.7030669065 -15.8936095814} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4726 4747 4768 4840 4846 4900 4915 5023 5041 5083 5170 5173 5284 5329 5407 5422 5491 5533 5539 5626 5737 5836 5905 5908 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10245 10275 10293 10338 10374 10416 10671 10797 14871 14874 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 21124 22009 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4744 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5395 5434 5548 5608 5686 5803 5809 5875 9855 9861 9903 9906 9909 9912 9936 9972 10011 10065 10239 10350 10455 10509 10560 10563 10722 10977 14886 14916 14919 14931 14949 15003 15039 15063 15066 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15618 15642 15702 15711 15849 15867 15984 16020 18958 18982 19021 19060 19090 19099 19141 19150 19177 19195 19234 19276 19291 19333 19411 19477 19519 19534 19546 19624 19744 19759 19798 19900 19933 24142 24979 26293 26653 27346 27598 27850 30792 30876 30882 32738 32765 32801 32807 34603 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 23100 PRESSURE: 274100 -40.1706 143.106 256.868 40.1099 188.193 -170.399 -38.1631 192.362 140.754 GPRESSURE: 274100 10.3453 185.943 128.942 25.9658 217.482 -153.36 -68.4186 135.993 186.566 PRESSAVG: 274100 -68.0556 263.587 218.797 93.0503 36.8786 -102.793 -46.4541 287.334 -11.3762 GPRESSAVG: 274100 -68.8038 272.649 222.646 91.8678 33.7843 -105.795 -26.9695 282.039 -6.63134 ENERGY: 274100 2714.0706 11968.3294 6274.9132 244.1067 -121913.9172 2299.0502 736.2176 0.0000 30632.2558 -67044.9737 298.2923 -66834.4987 -66823.4054 298.8534 96.2588 138.1311 471732.6410 -14.1844 -13.8836 PRESSURE: 274150 294.964 -207.262 -335.24 -212.418 34.3996 -457.808 -387.024 -264.253 299.26 GPRESSURE: 274150 201.235 -62.3021 -193.838 -213.937 104.169 -315.428 -563.781 -176.367 413.911 PRESSAVG: 274150 -13.5945 133.791 51.2139 88.6148 -5.99141 -140.182 -137.878 138.264 -59.9881 GPRESSAVG: 274150 -15.2228 128.405 48.0617 93.6825 -2.82199 -130.77 -155.079 141.79 -58.0838 ENERGY: 274150 2753.7953 12001.5380 6272.0549 232.5318 -122154.7865 2290.2006 713.4721 0.0000 30827.5634 -67063.6304 300.1942 -66846.2808 -66856.8320 299.3211 209.5414 239.7717 471128.2096 -26.5247 -25.3762 TCL: membrane dimensions at step 23200: {16.6570913418 -15.8943088966} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4675 4726 4747 4768 4840 4846 4900 4915 5023 5041 5083 5170 5173 5284 5407 5422 5491 5626 5737 5836 5905 6061 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10242 10245 10275 10293 10338 10374 10416 10671 10797 14871 14880 14895 14904 14925 14928 14958 14982 15027 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19390 22009 25066 25804 30783 30867 30894 30921 30945 32708 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4744 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5374 5395 5434 5548 5608 5686 5803 5875 9855 9903 9906 9909 9912 9936 9972 10011 10065 10239 10287 10290 10350 10455 10509 10518 10560 10563 10587 10722 10977 14886 14916 14919 14931 14949 15003 15039 15063 15066 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15618 15642 15702 15711 15849 15867 15948 15984 18958 18982 19021 19060 19090 19099 19141 19150 19177 19195 19234 19276 19291 19333 19411 19477 19519 19534 19546 19744 19759 19798 19900 19933 23392 24142 24979 25423 25456 26293 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 34603 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 23200 PRESSURE: 274200 -132.573 -114.446 -161.518 -63.9465 108.404 -187.873 -200.72 -139.938 131.137 GPRESSURE: 274200 -89.7558 -197.054 -268.371 -43.4387 218.376 -328.491 -154.688 -90.9143 27.0561 PRESSAVG: 274200 76.5024 -23.9571 -121.514 16.5462 37.6091 -309.481 -189.823 -132.408 -73.1137 GPRESSAVG: 274200 78.7741 -23.4379 -117.108 11.3859 31.7077 -312.558 -189.273 -134.901 -71.1955 ENERGY: 274200 2765.2779 11985.0014 6286.9543 245.9120 -121944.3853 2245.2230 717.8060 0.0000 30678.9831 -67019.2277 298.7473 -66804.9503 -66804.0908 298.9047 35.6560 51.8922 471202.5837 13.6660 13.0954 PRESSURE: 274250 68.9452 -132.948 -199.755 -172.784 -226.049 193.153 -17.9563 79.6649 -300.295 GPRESSURE: 274250 246.96 -177.467 -109.877 -107.023 -308.326 131.156 -120.617 -139.074 -354.05 PRESSAVG: 274250 19.168 -100.931 -156.693 -98.244 -108.403 -4.30114 -83.5147 -70.2209 146.84 GPRESSAVG: 274250 21.2555 -110.063 -163.365 -88.8621 -107.569 -11.6616 -89.604 -65.7712 137.087 ENERGY: 274250 2718.9802 12134.7817 6270.4565 262.6031 -121919.5228 2124.6851 727.2293 0.0000 30792.1926 -66888.5942 299.8498 -66675.2159 -66672.3870 299.2554 -152.4664 -138.4718 472252.4916 19.2019 16.9244 TCL: membrane dimensions at step 23300: {16.6491216585 -15.9077352539} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4675 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5083 5170 5173 5284 5407 5422 5491 5533 5626 5737 5800 5836 5905 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10245 10275 10338 10374 10416 10671 10740 10797 14871 14880 14895 14904 14925 14928 14958 14982 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19510 22009 22450 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5239 5254 5317 5356 5395 5425 5434 5548 5608 5686 5803 5875 9855 9876 9903 9906 9909 9912 9936 9939 9972 10011 10065 10239 10350 10455 10482 10509 10518 10560 10563 10587 10722 10977 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15087 15177 15180 15186 15249 15282 15306 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15711 15984 16020 18958 18982 19021 19060 19090 19099 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19759 19798 19900 19933 23392 24142 24979 26293 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 34603 34663 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 23300 PRESSURE: 274300 -296.282 43.4389 -206.652 -91.6386 231.093 -98.4535 -37.9363 -152.26 84.3905 GPRESSURE: 274300 -286.838 44.4576 -183.851 -130.785 285.823 -7.02545 -68.9439 14.8645 135.356 PRESSAVG: 274300 60.8936 40.1178 -94.935 -63.6354 34.9356 -4.99872 71.4752 -136.893 -57.8426 GPRESSAVG: 274300 66.9591 49.5324 -94.9996 -64.6255 27.3483 -5.38442 85.8809 -138.547 -55.0811 ENERGY: 274300 2787.5009 12104.3844 6332.8957 252.3004 -122178.5863 2166.0405 737.4567 0.0000 30998.0185 -66799.9892 301.8541 -66585.8125 -66585.9880 300.3772 6.4004 44.7802 472355.7633 12.6622 13.0754 PRESSURE: 274350 49.1093 -52.5259 93.3364 -20.849 -405.796 182.676 -83.3982 287.848 126.702 GPRESSURE: 274350 127.656 -62.0629 107.362 55.2011 -383.714 257.935 -46.8285 281.372 64.4232 PRESSAVG: 274350 -3.9509 30.5078 94.0175 -47.4993 -58.0941 36.156 71.3188 82.6954 -35.2455 GPRESSAVG: 274350 -11.5585 25.433 90.9169 -55.3594 -45.3974 37.3096 71.2007 87.3632 -42.2479 ENERGY: 274350 2701.5941 12021.9148 6273.6823 261.6857 -121653.0649 1970.7012 739.5846 0.0000 30872.5071 -66811.3951 300.6319 -66601.1985 -66586.9283 300.6561 -76.6613 -63.8785 472996.2525 -32.4301 -33.0679 TCL: membrane dimensions at step 23400: {16.6741192783 -15.8991558792} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4675 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5083 5170 5173 5230 5275 5284 5407 5422 5491 5533 5626 5737 5800 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10245 10275 10338 10374 10416 10671 10740 10797 14871 14880 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15267 15324 15408 15414 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19510 22009 22450 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5239 5254 5317 5356 5374 5434 5548 5608 5632 5686 5803 5875 9855 9861 9876 9903 9906 9909 9912 9936 9972 10011 10065 10104 10239 10290 10350 10455 10509 10518 10560 10563 10587 10722 10977 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15177 15180 15186 15249 15282 15306 15396 15477 15486 15489 15513 15522 15552 15612 15615 15618 15642 15702 15711 15867 15948 15984 16083 18958 18982 19021 19060 19090 19099 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19534 19546 19714 19759 19798 19900 19933 23392 24142 24979 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32894 34603 34663 34726 34732 34741 34762 34819 36657 39331 TCL: Reassign waters to push at step: 23400 PRESSURE: 274400 45.4117 69.3066 453.84 184.418 570.677 83.8007 318.538 324.772 -386.035 GPRESSURE: 274400 230.792 20.0152 342.019 214.956 396.159 19.4038 307.218 350.045 -294.867 PRESSAVG: 274400 -29.2438 -148.295 359.566 -44.4615 56.1482 33.0021 153.648 253.889 -53.5854 GPRESSAVG: 274400 -27.5924 -143.388 355.491 -41.3955 46.9143 36.0299 152.755 244.59 -49.4789 ENERGY: 274400 2721.9338 12093.4546 6294.0705 252.3436 -121992.6822 2181.9007 723.5132 0.0000 30950.5620 -66774.9037 301.3919 -66558.5464 -66565.2476 300.8377 76.6847 110.6948 472332.4486 -8.8937 -10.0523 PRESSURE: 274450 82.6239 -208.167 -121.605 -217.346 301.644 -158.575 -102.811 -165.607 -101.521 GPRESSURE: 274450 -16.6318 -232.395 -92.4406 -217.987 342.848 -105.781 -126.666 -203.79 -11.4167 PRESSAVG: 274450 2.05294 -95.5531 68.8786 -47.3159 27.8759 -117.649 12.2305 11.3628 -101.83 GPRESSAVG: 274450 -0.873176 -97.3614 76.5117 -55.4635 32.683 -115.192 13.4308 7.32955 -99.8951 ENERGY: 274450 2717.2097 12020.6214 6259.1855 234.9745 -121934.4169 2195.1393 721.2336 0.0000 30961.1268 -66824.9260 301.4948 -66612.3373 -66602.4567 300.8130 94.2492 104.9331 471777.1811 -23.9671 -22.6951 TCL: membrane dimensions at step 23500: {16.6201549679 -15.9522825093} TCL: Waters to push Up: 4435 4438 4453 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4675 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5083 5170 5173 5230 5275 5284 5407 5422 5491 5533 5539 5737 5836 5905 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10245 10275 10293 10338 10374 10416 10671 10740 10797 14871 14880 14895 14904 14925 14928 14958 15030 15042 15054 15120 15132 15267 15372 15408 15414 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19510 19540 21124 22009 22450 25066 30783 30867 30894 30921 30945 32708 32819 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5254 5317 5356 5395 5434 5548 5608 5632 5686 5803 5875 9855 9876 9903 9906 9909 9912 9936 9972 10011 10065 10239 10335 10350 10455 10509 10560 10563 10587 10722 10977 14886 14916 14919 14931 14949 15003 15039 15063 15066 15177 15180 15186 15249 15282 15306 15396 15477 15486 15489 15513 15522 15552 15612 15615 15618 15702 15711 15867 15948 15984 16083 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19714 19759 19798 19900 19933 23392 24142 24979 26293 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32894 34603 34663 34726 34732 34741 34762 34819 36567 36657 36744 39331 39802 TCL: Reassign waters to push at step: 23500 PRESSURE: 274500 -129.019 89.5065 -131.36 77.7257 -587.33 -14.7241 -20.4066 -346.304 101.915 GPRESSURE: 274500 -52.6567 10.8825 -24.1185 239.902 -609.264 49.1528 -80.5281 -401.311 128.115 PRESSAVG: 274500 -57.0712 -34.373 -122.506 -28.0044 -18.6391 -238.239 -69.8534 -417.374 40.8218 GPRESSAVG: 274500 -59.6447 -35.1548 -123.911 -16.6653 -21.7946 -235.133 -77.0512 -402.865 50.3221 TIMING: 274500 CPU: 677.044, 0.0277079/step Wall: 677.044, 0.0277079/step, 1.75099 hours remaining, 87672 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 274500 2731.4486 12078.6826 6301.3854 234.7500 -121710.7339 1958.9393 750.2270 0.0000 30883.0318 -66772.2691 300.7343 -66554.7939 -66562.5966 301.3289 -204.8115 -177.9353 471558.5817 -11.6295 -10.3724 PRESSURE: 274550 301.829 -87.9888 -136.768 -367.359 133.684 12.4802 -116.418 -431.948 441.787 GPRESSURE: 274550 388.188 -37.5243 -65.3207 -366.958 79.8966 -107.626 -131.414 -517.052 502.697 PRESSAVG: 274550 13.3463 18.9685 12.2103 -134.534 42.5282 215.801 69.3366 -190.07 44.9534 GPRESSAVG: 274550 16.1281 30.9148 13.4103 -147.689 47.4522 207.497 68.1767 -194.785 42.0556 ENERGY: 274550 2785.4773 12109.4907 6280.0011 268.6450 -121981.9222 2191.4464 745.7092 0.0000 30762.7520 -66838.4004 299.5631 -66622.6301 -66622.3065 300.8137 292.4335 323.5938 471162.2835 33.6093 35.2119 TCL: membrane dimensions at step 23600: {16.6099350727 -15.9800360895} TCL: Waters to push Up: 4435 4438 4453 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4675 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5083 5170 5173 5230 5275 5284 5407 5422 5491 5626 5737 5836 5905 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10245 10275 10293 10338 10374 10416 10431 10671 10797 14871 14880 14904 14925 14928 14958 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19264 19300 19315 19540 21124 22009 25066 30783 30867 30894 30921 30945 32708 32819 34708 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5239 5254 5278 5317 5356 5395 5434 5548 5608 5632 5686 5803 9855 9861 9876 9903 9906 9909 9912 9936 9972 10011 10065 10128 10188 10239 10335 10350 10455 10509 10560 10563 10587 10698 10722 10977 14886 14916 14919 14931 14949 15003 15039 15063 15066 15177 15180 15186 15249 15282 15306 15396 15477 15486 15489 15513 15522 15552 15612 15615 15618 15702 15711 15777 15867 15948 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19534 19546 19714 19759 19786 19798 19900 19933 24142 24979 25423 25456 26653 27346 27598 27850 30792 30876 30882 32738 32801 32807 32894 34603 34663 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 23600 PRESSURE: 274600 69.7551 189.709 -271.402 209.432 -291.331 90.2666 -333.602 8.09276 -228.61 GPRESSURE: 274600 96.0952 211.014 -139.816 108.573 -247.809 176.672 -387.253 0.811617 -239.477 PRESSAVG: 274600 13.5717 44.9938 -1.43564 -128.38 -29.4562 281.528 2.80276 -75.3328 -51.8536 GPRESSAVG: 274600 16.0382 43.5821 -11.4846 -132.873 -26.1401 296.085 -2.62228 -81.4885 -54.9989 ENERGY: 274600 2792.4343 12056.6348 6278.6729 234.1049 -121942.9043 2213.1810 753.4410 0.0000 30873.0270 -66741.4084 300.6369 -66523.0929 -66532.7665 300.2768 -150.0621 -130.3970 471078.8951 -22.5794 -21.7002 PRESSURE: 274650 260.904 145.62 -114.857 457.934 248.949 80.3898 -37.9864 386.724 78.5229 GPRESSURE: 274650 270.527 207.184 -69.2953 456.213 272.995 -10.0581 22.8466 306.415 114.655 PRESSAVG: 274650 55.2982 52.2614 88.1002 233.102 30.0948 12.615 84.9406 217.452 84.5489 GPRESSAVG: 274650 53.1576 51.3998 93.8231 238.492 26.2165 -0.636344 91.892 224.564 87.4087 ENERGY: 274650 2794.0935 12116.7552 6298.0918 256.5630 -121837.9860 2064.6227 731.5027 0.0000 30824.7093 -66751.6478 300.1664 -66531.2793 -66549.5696 301.2431 196.1253 219.3924 471511.4221 56.6473 55.5942 TCL: membrane dimensions at step 23700: {16.6287217045 -16.0196394401} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4675 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5083 5170 5173 5230 5275 5284 5407 5422 5491 5539 5626 5737 5800 5836 5905 9849 9852 9882 9888 9918 10035 10041 10056 10062 10200 10227 10245 10293 10338 10374 10416 10671 10740 10797 14871 14880 14904 14910 14925 14928 14958 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15492 15555 15693 15804 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19390 21124 22009 25066 30783 30867 30894 30921 30945 32708 32792 32819 34717 36558 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4777 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5356 5395 5434 5548 5608 5632 5686 5803 5875 9855 9861 9903 9906 9909 9912 9936 9972 10011 10065 10128 10188 10239 10335 10341 10350 10455 10509 10560 10563 10587 10698 10722 14886 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15306 15396 15477 15486 15489 15513 15522 15552 15612 15615 15618 15702 15711 15867 15948 15984 18958 18982 19021 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19534 19546 19714 19759 19786 19798 19900 19933 24142 24979 25423 25456 26293 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32894 34603 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 23700 PRESSURE: 274700 -259.217 -68.9507 79.5128 24.1651 24.8349 -359.456 68.8839 -67.4442 75.289 GPRESSURE: 274700 -181.06 -80.4822 250.078 -138.073 29.4584 -271.861 155.222 72.5478 80.4035 PRESSAVG: 274700 1.82773 -22.3154 66.4601 174.607 7.10157 -5.66634 85.5408 275.897 -4.52278 GPRESSAVG: 274700 -1.91938 -23.1063 71.4386 166.848 12.7841 5.55293 84.9403 267.393 -4.27069 ENERGY: 274700 2746.2103 12122.8651 6293.4940 263.6343 -121922.6884 2150.8547 719.8852 0.0000 30994.7454 -66630.9993 301.8222 -66415.5818 -66416.6260 300.7739 -53.0309 -23.7328 472018.6931 1.4688 2.1980 PRESSURE: 274750 -166.057 -236.227 -49.6614 -149.344 -324.562 442.828 -14.1855 341.946 -100.894 GPRESSURE: 274750 -123.292 -130.788 65.4144 -115.171 -260.174 349.739 26.1305 276.396 -72.3121 PRESSAVG: 274750 -37.0039 13.1213 186.25 9.93163 -22.7154 52.0127 147.434 125.766 34.8231 GPRESSAVG: 274750 -30.5486 2.00551 185.98 17.8196 -25.5472 40.8967 147.831 121.161 28.8465 ENERGY: 274750 2735.1823 12145.0281 6346.6755 243.6629 -121832.6736 2180.8042 751.7526 0.0000 30885.5403 -66544.0278 300.7588 -66326.4735 -66333.7662 301.5874 -197.1713 -151.9262 472929.7442 -8.2987 -9.0831 TCL: membrane dimensions at step 23800: {16.5877414595 -16.0049881085} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4669 4675 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5170 5173 5230 5284 5407 5422 5491 5539 5626 5737 5800 5836 5905 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10245 10275 10293 10338 10374 10416 10671 10740 10797 14871 14880 14895 14904 14925 14928 14982 15030 15042 15054 15120 15132 15372 15408 15435 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19390 19525 21124 22009 30783 30867 30894 30921 30945 32708 32819 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4552 4585 4651 4654 4717 4738 4777 4819 4855 4897 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5254 5317 5356 5434 5548 5608 5632 5686 5803 5875 9855 9861 9876 9906 9909 9912 9972 10011 10065 10128 10188 10239 10335 10350 10455 10509 10560 10563 10587 10722 10860 14886 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15777 15849 15867 15948 15984 18958 18982 19021 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19534 19546 19714 19744 19759 19798 19900 19933 24142 24979 25423 25456 26293 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32894 34603 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 23800 PRESSURE: 274800 113.582 16.8088 -165.905 93.1231 -365.714 -315.138 221.039 -574.633 132.469 GPRESSURE: 274800 89.274 -14.5405 -106.307 38.6716 -370.746 -237.603 333.723 -684.492 207.746 PRESSAVG: 274800 1.78192 -14.9866 -24.0614 83.6776 -33.3456 42.3516 203.12 -194.049 53.799 GPRESSAVG: 274800 -2.1311 0.267742 -35.5302 85.7004 -36.1929 52.84 203.004 -202.628 61.3823 ENERGY: 274800 2874.1940 12093.4296 6375.8749 237.6789 -122087.5558 2256.3533 735.8529 0.0000 30975.4181 -66538.7541 301.6340 -66321.9130 -66325.5490 301.1441 -39.8876 -24.5752 473381.6192 7.4118 7.6861 PRESSURE: 274850 -82.7929 -228.069 -172.194 -219.544 -216.242 -40.7241 -54.2832 -43.5951 927.432 GPRESSURE: 274850 -93.4091 -226.161 -282.378 -217.883 -98.0701 -190.39 -28.0452 7.02757 866.101 PRESSAVG: 274850 -19.6503 -10.4366 -156.918 4.08131 -9.55324 22.8792 157.83 -83.9936 -28.3181 GPRESSAVG: 274850 -22.4458 -15.6954 -150.523 -4.31204 -4.4038 16.5469 155.611 -78.1446 -33.1409 ENERGY: 274850 2768.4296 12036.4999 6355.8608 247.9318 -121888.2885 2081.2974 753.1029 0.0000 30951.9036 -66693.2625 301.4050 -66476.8851 -66477.1687 301.9601 209.4657 224.8741 472979.3427 -19.1739 -19.9968 TCL: membrane dimensions at step 23900: {16.5707647907 -15.9855323993} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4675 4726 4747 4768 4846 4900 4915 4972 5023 5041 5083 5170 5173 5230 5284 5407 5422 5485 5491 5626 5737 5800 5836 5905 5908 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10242 10245 10275 10293 10374 10416 10671 10797 14871 14880 14895 14904 14925 14928 14958 15030 15042 15054 15060 15120 15132 15324 15372 15408 15414 15435 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19525 22009 22450 30783 30867 30894 30921 30945 32708 32819 34717 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4897 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5278 5317 5356 5395 5434 5548 5608 5632 5686 5803 5875 9855 9906 9909 9912 9936 9972 10011 10065 10188 10239 10350 10455 10509 10560 10563 10722 14886 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15288 15396 15477 15486 15489 15513 15522 15552 15612 15702 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19534 19546 19759 19798 19900 19933 24142 24979 25423 25456 26653 26722 27346 27850 30792 30876 30882 32738 32801 32894 34603 34663 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 23900 PRESSURE: 274900 -65.191 -59.5611 -192.975 -46.1059 -529.056 -213.312 -535.672 32.4773 -196.762 GPRESSURE: 274900 -157.566 -34.1958 -233.238 -95.7178 -477.656 -245.315 -520.467 64.8159 -51.0789 PRESSAVG: 274900 48.9733 97.2191 34.3529 134.602 12.7428 -172.346 -99.4158 -39.7554 -1.02331 GPRESSAVG: 274900 43.6499 94.6298 34.166 148.264 9.59116 -177.707 -101.637 -38.222 4.32902 ENERGY: 274900 2823.1824 12234.7390 6269.8188 251.7053 -121987.0322 2130.0489 739.4017 0.0000 30858.1887 -66679.9473 300.4924 -66462.0131 -66472.1789 301.4233 -263.6695 -228.7667 473058.0186 20.2309 19.1900 PRESSURE: 274950 481.736 168.991 -15.0793 326.787 666.775 -417.939 -373.832 34.0725 7.66276 GPRESSURE: 274950 589.878 104.716 -11.494 252.623 617.168 -529.53 -385.37 131.768 44.9986 PRESSAVG: 274950 -75.3165 135.691 121.923 221.087 -14.2416 -170.657 -291.273 228.784 65.9146 GPRESSAVG: 274950 -67.1383 147.102 118.983 210.525 -15.3901 -169.836 -295.341 224.933 57.9699 ENERGY: 274950 2731.3146 12041.4444 6309.2102 258.4493 -122204.6854 2496.5066 729.0310 0.0000 30957.7376 -66680.9918 301.4618 -66469.2454 -66455.5761 300.2837 385.3912 417.3483 472311.3683 -7.8811 -8.1861 TCL: membrane dimensions at step 24000: {16.5572163559 -15.9631904627} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4534 4540 4549 4573 4594 4633 4636 4642 4660 4663 4675 4726 4747 4768 4846 4900 4915 5023 5041 5083 5170 5173 5230 5275 5284 5407 5422 5491 5626 5737 5836 5905 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10242 10245 10275 10293 10338 10374 10416 10671 10797 14871 14880 14895 14904 14925 14928 14982 15030 15042 15054 15120 15132 15267 15324 15372 15408 15414 15435 15492 15555 15693 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19390 19525 22009 22450 28144 30783 30867 30894 30921 30945 32708 32819 34717 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5053 5068 5107 5194 5197 5200 5224 5254 5278 5317 5356 5434 5548 5608 5632 5686 5803 5875 9855 9906 9909 9912 9936 9972 10011 10065 10188 10239 10341 10350 10455 10509 10560 10563 10722 10920 14886 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15396 15477 15486 15489 15513 15522 15552 15612 15702 15867 15984 16020 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19534 19546 19759 19798 19900 19933 24142 24979 25423 25456 26653 26722 27346 27850 30792 30876 30882 32738 32801 34603 34663 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 24000 PRESSURE: 275000 88.9552 -350.328 -368.755 -254.169 291.17 115.953 -380.996 15.8616 623.78 GPRESSURE: 275000 80.0204 -363.835 -231.513 -178.57 433.62 18.2985 -386.443 26.6823 579.294 PRESSAVG: 275000 58.3116 -116.081 -35.949 36.144 -78.3503 -122.552 -221.865 17.4379 -86.5614 GPRESSAVG: 275000 58.0282 -115.924 -31.5758 36.9178 -77.3241 -124.597 -223.711 19.9258 -88.7447 TIMING: 275000 CPU: 690.831, 0.0275737/step Wall: 690.831, 0.0275737/step, 1.73868 hours remaining, 87796 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 275000 2782.3961 11996.3695 6320.1317 257.9076 -122208.4818 2415.8005 745.3052 0.0000 31082.7012 -66607.8702 302.6787 -66388.4984 -66399.2371 301.8578 334.6352 364.3116 470905.8458 -35.5334 -36.0135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 WRITING COORDINATES TO DCD FILE AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 275050 174.274 -223.238 17.6448 -304.73 -438.823 -248.419 229.342 -410.609 -547.439 GPRESSURE: 275050 63.5787 -242.472 -47.6201 -209.429 -364.193 -293.638 247.025 -556.215 -416.527 PRESSAVG: 275050 -77.9568 -247.531 -230.082 -218.77 23.8288 -175.69 -79.7947 -320.655 -17.5537 GPRESSAVG: 275050 -87.6735 -239.341 -222.407 -212.4 28.6377 -176.201 -78.8386 -321.467 -8.22421 ENERGY: 275050 2837.5824 12178.8033 6353.6052 244.1538 -122115.9791 2182.2054 744.2906 0.0000 30873.3474 -66701.9911 300.6400 -66485.0326 -66485.7743 301.9237 -270.6626 -239.0473 471256.2788 -23.8939 -22.4200 TCL: membrane dimensions at step 24100: {16.5465866179 -15.9804369187} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4561 4564 4573 4594 4633 4636 4642 4660 4663 4675 4726 4747 4768 4846 4900 4915 4972 5023 5041 5170 5173 5230 5275 5284 5407 5422 5491 5533 5626 5737 5836 5905 9852 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10227 10242 10245 10275 10293 10338 10374 10416 10671 10737 10797 14871 14880 14895 14904 14925 14928 14982 15030 15042 15054 15120 15132 15324 15372 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19264 19300 19315 19360 19390 19525 21124 22009 23800 28144 30783 30834 30867 30894 30921 30945 32708 32819 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5053 5068 5107 5194 5200 5224 5254 5317 5356 5395 5434 5548 5608 5632 5686 5803 5875 9855 9861 9906 9909 9912 9936 9972 10011 10128 10188 10239 10290 10335 10350 10455 10482 10509 10551 10560 10563 10587 10722 10860 10917 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15327 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15867 15984 16020 18958 18982 19021 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19534 19546 19744 19759 19798 19900 19933 24142 24979 25423 25456 26293 26653 26722 27346 27850 30792 30876 30882 32738 32801 32894 34603 34663 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 24100 PRESSURE: 275100 -487.339 -101.249 -51.6013 -265.532 149.789 -162.761 6.22982 -264.184 382.103 GPRESSURE: 275100 -290.784 -60.0978 -49.4708 -375.656 87.5513 -266.199 52.8369 -275.046 310.705 PRESSAVG: 275100 12.5897 -206.281 105.824 -347.209 -0.546893 -258.805 220.593 -394.335 0.213235 GPRESSAVG: 275100 22.8635 -220.031 87.1665 -350.833 -4.25468 -263.91 232.334 -389.043 -9.00735 ENERGY: 275100 2792.7227 11952.3924 6330.1297 259.1630 -122061.1084 2275.6194 738.2529 0.0000 31067.7909 -66645.0375 302.5335 -66435.5319 -66409.7487 301.2983 14.8512 35.8244 471159.2189 4.0854 3.2005 PRESSURE: 275150 73.9906 106.451 -246.228 -146.924 -116.446 -76.9594 -303.045 256.465 196.902 GPRESSURE: 275150 13.0125 219.8 -183.234 -123.433 0.954621 -87.5544 -194.049 246.085 218.281 PRESSAVG: 275150 1.04362 -29.6796 -59.1762 -251.259 -2.80012 -161.646 -101.509 -37.4911 -85.0831 GPRESSAVG: 275150 -6.91733 -23.2594 -49.2492 -247.799 -1.44394 -159.533 -96.0591 -55.618 -86.0822 ENERGY: 275150 2805.0389 12081.2166 6296.9166 250.5231 -121802.4049 2003.6564 737.1876 0.0000 30991.0447 -66636.8209 301.7862 -66421.7198 -66416.9280 300.9478 51.4821 77.4160 470795.7179 -28.9465 -31.4811 TCL: membrane dimensions at step 24200: {16.562972204 -16.0114832179} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4564 4573 4594 4633 4636 4642 4660 4663 4675 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5170 5173 5230 5275 5284 5407 5422 5491 5533 5626 5737 5800 5836 5905 5968 6061 9852 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10227 10242 10245 10275 10293 10338 10374 10416 10671 10797 14871 14880 14895 14904 14925 14928 14958 14982 15030 15042 15054 15120 15132 15372 15408 15414 15492 15555 15693 15804 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19264 19300 19315 19525 20485 21124 22009 22450 23800 28144 30783 30867 30894 30921 30945 32708 32819 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5053 5068 5107 5194 5197 5200 5224 5254 5317 5356 5374 5395 5434 5548 5608 5632 5686 5803 5875 9855 9861 9876 9906 9909 9912 9936 9972 10011 10065 10113 10128 10188 10239 10290 10335 10350 10455 10482 10509 10560 10563 10722 10860 10920 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15327 15396 15477 15486 15489 15513 15522 15552 15612 15702 15825 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19534 19546 19744 19759 19798 19900 19933 24142 24979 25456 26293 26653 26722 27346 27850 30792 30876 30882 32738 32801 34603 34663 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 24200 PRESSURE: 275200 66.7589 163.785 144.144 -14.886 -161.559 -151.519 46.672 292.442 -705.24 GPRESSURE: 275200 75.3952 142.081 265.122 96.407 -167.539 -36.7791 25.424 380.625 -615.112 PRESSAVG: 275200 -43.4854 295.011 -39.249 42.8943 -84.8327 -208.484 -119.872 228.43 20.3411 GPRESSAVG: 275200 -41.1565 296.664 -36.2998 49.7511 -92.6321 -198.886 -131.629 247.656 19.1431 ENERGY: 275200 2790.2119 11998.5420 6331.2432 256.6403 -121937.3713 2213.8394 731.8247 0.0000 31007.7695 -66607.3003 301.9490 -66397.7387 -66373.3701 301.1672 -266.6800 -235.7519 472028.3831 -35.9923 -38.2152 PRESSURE: 275250 -800.356 238.07 -232.17 353.928 -828.105 -110.415 -168.64 -69.7149 689.238 GPRESSURE: 275250 -758.611 199.504 -9.22966 362.492 -749.537 -158.003 -73.8142 -210.114 639.434 PRESSAVG: 275250 45.8811 203.538 115.695 180.267 9.85827 -25.643 108.235 154.332 -51.2434 GPRESSAVG: 275250 49.1683 204.576 123.396 172.965 13.8937 -30.8455 106.431 146.753 -51.7327 ENERGY: 275250 2813.6614 11935.1630 6286.5744 246.6117 -121892.7107 2070.9482 740.9216 0.0000 31111.6513 -66687.1791 302.9606 -66472.3766 -66469.1129 301.6255 -313.0742 -289.5712 472244.3329 1.4987 3.7764 TCL: membrane dimensions at step 24300: {16.545823997 -15.965716038} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4675 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5080 5170 5173 5230 5284 5407 5422 5491 5533 5737 5800 5836 5905 6061 9852 9858 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10227 10242 10245 10275 10293 10338 10374 10416 10431 10671 10797 14871 14880 14895 14904 14925 14928 14982 15024 15030 15042 15054 15120 15132 15324 15372 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19264 19300 19315 19525 20485 22009 22450 23800 28144 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4522 4528 4552 4585 4651 4654 4717 4738 4744 4819 4855 4909 4921 4957 4966 5053 5068 5107 5194 5197 5200 5224 5254 5317 5356 5395 5434 5548 5608 5632 5803 5875 9861 9906 9909 9912 9936 9972 10011 10065 10188 10239 10335 10350 10455 10482 10509 10560 10563 10722 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15327 15396 15477 15486 15489 15513 15522 15552 15612 15702 15825 15948 15984 18958 18982 19021 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19534 19546 19759 19798 19900 19933 20722 24142 24979 25423 25456 26653 27346 27850 30792 30876 30882 32738 32801 34603 34726 34732 34741 34762 34819 36657 36744 39331 39802 TCL: Reassign waters to push at step: 24300 PRESSURE: 275300 228.847 -39.7969 225.312 113.779 269.752 -11.9085 339.632 -142.781 -110.762 GPRESSURE: 275300 255.047 -51.3664 162.36 91.6994 297.679 -78.642 260.078 -140.83 -96.5709 PRESSAVG: 275300 6.96846 -73.1601 -6.52715 146.128 15.7097 120.211 92.2028 59.446 111.925 GPRESSAVG: 275300 4.6784 -79.8971 -8.26006 147.135 7.23314 120.863 84.9356 56.2875 120.703 ENERGY: 275300 2671.9508 12028.0189 6346.4314 250.7034 -121882.9453 2175.0174 725.3186 0.0000 30979.6978 -66705.8068 301.6757 -66488.8787 -66494.8793 301.7586 129.2788 152.0519 472648.5217 44.8677 44.2049 PRESSURE: 275350 -14.3875 -116.583 -214.661 -43.1766 -22.5047 150.987 -220.173 -77.7495 -597.42 GPRESSURE: 275350 21.9592 -108.107 -230.873 -86.727 -55.9623 233.519 -199.535 -3.43103 -515.52 PRESSAVG: 275350 -35.7623 -61.2264 -215.941 65.7325 -16.9394 70.4787 -139.234 -47.8521 4.34228 GPRESSAVG: 275350 -31.7587 -59.3795 -231.469 61.9132 -4.32368 71.5907 -131.918 -33.6664 -4.98516 ENERGY: 275350 2805.3727 12126.0839 6314.0950 230.6760 -121879.2725 2119.7110 714.7960 0.0000 30757.7787 -66810.7591 299.5146 -66590.4333 -66608.2502 301.0269 -211.4375 -183.1745 472625.8863 -16.1198 -13.6892 LDB: TIME 710.86 LOAD: AVG 2.55881 MAX 2.65772 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.690683 LDB: TIME 710.862 LOAD: AVG 2.55881 MAX 2.60969 PROXIES: TOTAL 459 MAXPE 9 MAXPATCH 9 Refine 0.690683 TCL: membrane dimensions at step 24400: {16.5559332361 -15.887897533} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4675 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5080 5170 5173 5230 5275 5284 5407 5422 5491 5533 5626 5737 5800 5836 5905 6061 9849 9852 9858 9882 9888 9918 10035 10041 10056 10062 10200 10224 10227 10242 10245 10275 10293 10338 10374 10413 10416 10671 10737 10797 14871 14880 14895 14904 14925 14928 14958 14982 15024 15030 15042 15054 15060 15120 15132 15267 15372 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19264 19300 19315 19525 20485 21124 22009 30783 30867 30894 30921 30945 32708 32819 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5053 5068 5107 5194 5197 5200 5224 5254 5317 5356 5395 5434 5548 5632 5803 5809 5875 9861 9906 9909 9912 9936 9972 10002 10011 10065 10188 10239 10350 10455 10509 10563 10722 10920 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15396 15477 15486 15489 15513 15522 15552 15612 15702 15825 15867 15948 15984 18958 18982 19021 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19534 19546 19759 19798 19900 19933 24142 24979 25456 26653 27346 27850 30792 30876 30882 30897 32738 32801 32894 34603 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 24400 PRESSURE: 275400 303.414 216.239 141.508 86.9346 448.134 234.025 -77.8906 -205.411 -78.3228 GPRESSURE: 275400 289.653 146.535 126.379 129.964 621.439 125.641 -118.033 -178.998 -97.3809 PRESSAVG: 275400 132.94 44.6591 -92.4646 -18.9906 57.3567 427.948 -153.983 55.3082 16.2993 GPRESSAVG: 275400 129.56 54.3846 -80.7707 -21.7866 53.4197 431.545 -152.468 48.9617 24.9615 ENERGY: 275400 2808.5607 12040.3305 6290.9024 232.5277 -121881.6135 2111.1709 755.1675 0.0000 30757.7891 -66885.1647 299.5147 -66671.9493 -66664.0413 300.1640 224.4084 271.2372 471714.3952 68.8653 69.3136 PRESSURE: 275450 -526.664 -24.1674 315.368 -152.378 -225.337 -99.6959 228.78 -380.321 -488.164 GPRESSURE: 275450 -461.699 -31.3617 389.899 -210.906 -250.121 -40.9479 226.436 -152.369 -481.201 PRESSAVG: 275450 20.2529 158.502 66.363 4.5794 -4.82369 206.064 -63.7281 -224.667 -100.028 GPRESSAVG: 275450 19.8167 150.976 64.9244 13.3116 -12.4654 213.771 -65.7076 -227.705 -102.733 ENERGY: 275450 2783.6739 11973.6750 6245.7258 267.7298 -121908.5511 2118.8844 734.7180 0.0000 30892.0913 -66892.0529 300.8226 -66674.5873 -66684.1062 299.8810 -413.3883 -397.6735 472379.2503 -28.1996 -31.7939 TCL: membrane dimensions at step 24500: {16.5727524232 -15.910300807} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4534 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4675 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5080 5170 5173 5230 5284 5407 5422 5485 5491 5533 5626 5737 5800 5836 5905 5908 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10227 10242 10245 10275 10293 10338 10374 10413 10416 10527 10671 10737 10797 14871 14880 14895 14904 14925 14928 14982 15024 15030 15042 15054 15060 15120 15132 15291 15372 15408 15414 15492 15555 15804 16110 16260 18949 18979 19018 19093 19114 19117 19126 19132 19264 19300 19315 19390 19525 19540 21124 22009 23800 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5053 5068 5107 5194 5197 5200 5224 5254 5311 5317 5356 5395 5434 5548 5632 5686 5803 5809 5875 9855 9861 9906 9909 9912 9936 9972 10002 10011 10065 10113 10188 10239 10350 10455 10482 10509 10563 10722 10860 10920 14886 14916 14919 14931 14949 14973 15039 15063 15066 15078 15177 15180 15186 15249 15288 15327 15396 15477 15486 15489 15513 15522 15552 15612 15702 15825 15849 15867 15984 18958 18982 19021 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 24142 24979 26653 27346 27598 27850 30792 30876 30882 30897 32738 32801 34603 34726 34732 34741 34762 34819 36657 36744 39331 TCL: Reassign waters to push at step: 24500 PRESSURE: 275500 -243.67 137.363 -282.392 224.145 -300.097 -274.175 -154.664 -206.274 -621.888 GPRESSURE: 275500 -257.797 -15.7916 -95.125 182.358 -277.668 -430.329 -138.26 -290.78 -569.794 PRESSAVG: 275500 -82.8976 -53.0204 -41.1549 -109.019 -12.8339 -145.426 24.9468 -167.873 41.1045 GPRESSAVG: 275500 -87.3009 -48.5836 -45.4013 -111.124 -11.622 -145.191 16.3349 -179.187 40.9527 TIMING: 275500 CPU: 704.718, 0.0277735/step Wall: 704.718, 0.0277735/step, 1.74742 hours remaining, 87604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 275500 2765.1101 12016.2576 6282.4328 250.8987 -121918.6896 2151.9419 727.3710 0.0000 30818.8408 -66905.8367 300.1093 -66689.5046 -66696.8689 300.9279 -388.5519 -368.4195 472827.9992 -18.2090 -19.3234 PRESSURE: 275550 4.19341 -365.879 -4.62156 -170.287 155.73 -64.5831 1.88103 -125.477 153.402 GPRESSURE: 275550 80.9456 -154.728 15.5704 -91.5571 99.2532 -59.978 98.2726 33.9304 183.757 PRESSAVG: 275550 -25.0097 -72.4967 90.453 66.4637 -17.8454 -271.284 142.984 -191.394 57.0373 GPRESSAVG: 275550 -29.5339 -74.9273 93.3003 70.9175 -11.1345 -282.003 154.325 -180.926 52.0453 ENERGY: 275550 2750.9137 11985.4761 6305.0621 246.9621 -121889.8083 2174.7031 735.9985 0.0000 30668.7086 -67021.9842 298.6473 -66808.0363 -66806.3845 300.0090 104.4419 121.3186 471947.1297 4.7274 3.7923 TCL: membrane dimensions at step 24600: {16.5594161789 -15.8799325061} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4675 4726 4747 4768 4840 4846 4900 4915 5020 5023 5041 5080 5170 5173 5230 5284 5407 5422 5491 5533 5626 5737 5800 5836 5905 5908 5968 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10227 10245 10275 10293 10338 10374 10413 10416 10578 10671 10797 14871 14880 14895 14904 14925 14928 15024 15027 15030 15042 15060 15120 15132 15165 15267 15291 15372 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19264 19300 19315 19390 19525 19540 21124 22009 23800 30783 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5053 5068 5107 5194 5197 5200 5224 5254 5278 5317 5356 5374 5434 5548 5632 5686 5803 5809 5875 9867 9906 9909 9912 9936 9972 10002 10011 10065 10188 10239 10341 10350 10455 10482 10509 10563 10722 10860 14886 14916 14919 14931 14949 14973 15039 15063 15066 15177 15180 15249 15282 15288 15327 15396 15477 15486 15489 15513 15522 15552 15612 15702 15825 15849 15867 15948 15984 18958 18982 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19624 19714 19759 19798 19900 19933 24142 24979 25423 26293 26653 27346 27598 27850 30792 30876 30882 30897 32738 32801 34603 34726 34732 34741 34762 34819 36657 36744 39331 TCL: Reassign waters to push at step: 24600 PRESSURE: 275600 -70.1457 -69.1926 172.993 -121.583 -143.434 180.195 323.575 -134.128 -178.719 GPRESSURE: 275600 -13.7774 -58.5181 79.6849 -133.069 -162.168 147.856 483.26 -111.632 -138.931 PRESSAVG: 275600 -62.1502 -230.567 231.501 -80.0769 -9.50339 117.489 306.243 -41.3822 28.4624 GPRESSAVG: 275600 -63.7752 -219.911 228.346 -82.1046 -16.5001 133.721 291.769 -49.0144 28.2744 ENERGY: 275600 2779.1381 12104.3140 6299.6607 239.8736 -121787.9410 2074.5191 688.7963 0.0000 30675.4763 -66926.1630 298.7132 -66708.9195 -66720.4448 299.7387 -130.7663 -104.9585 472430.3397 -14.3971 -17.3337 PRESSURE: 275650 -358.788 323.051 -345.299 -87.5488 443.042 372.616 -50.5999 11.9286 -356.861 GPRESSURE: 275650 -280.037 239.073 -435.832 -185.237 421.986 340.46 125.843 -54.443 -333.706 PRESSAVG: 275650 10.8932 94.0348 14.1969 -169.79 35.8805 290.994 268.765 -41.2363 -41.5973 GPRESSAVG: 275650 10.7321 87.7679 19.1101 -177.103 37.2777 285.68 276.709 -34.1376 -50.7066 ENERGY: 275650 2738.3759 11942.0567 6300.0826 265.0796 -122145.1218 2193.3997 730.0127 0.0000 30968.1725 -67007.9421 301.5634 -66793.0320 -66796.2608 299.5185 -90.8692 -63.9190 472334.0644 1.7255 -0.8990 TCL: membrane dimensions at step 24700: {16.5746690175 -15.8965617927} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4675 4747 4768 4840 4846 4900 4915 5023 5041 5080 5170 5173 5230 5284 5407 5422 5491 5533 5737 5800 5836 5905 5968 6061 9849 9852 9858 9882 9888 9918 9942 10035 10041 10056 10062 10077 10200 10227 10242 10245 10275 10293 10338 10374 10413 10416 10578 10671 10797 14871 14880 14895 14904 14925 14928 14958 15024 15027 15030 15042 15120 15132 15267 15291 15372 15408 15414 15492 15555 15693 15726 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19264 19300 19315 19360 19390 19525 19540 21124 22009 23800 30729 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4522 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5053 5068 5107 5194 5197 5200 5224 5254 5317 5356 5374 5434 5548 5632 5686 5803 5809 5875 9861 9906 9909 9912 9936 9972 10011 10065 10128 10188 10239 10350 10455 10482 10509 10560 10563 10722 10860 10917 10920 11082 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15327 15396 15477 15486 15489 15513 15522 15552 15612 15702 15825 15948 15984 18958 18982 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19624 19714 19759 19798 19900 24142 24979 25456 26293 26653 27346 27598 27850 30792 30876 30882 32738 32801 34603 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 24700 PRESSURE: 275700 -420.511 244.66 -771.712 -18.6749 45.4329 210.35 -343.845 210.471 -56.1853 GPRESSURE: 275700 -395.403 216.647 -806.279 -63.0942 36.8248 189.401 -233.821 204.992 52.7489 PRESSAVG: 275700 -67.1465 254.482 -559.042 -143.39 -54.4303 306.123 -151.633 106.762 89.7491 GPRESSAVG: 275700 -67.2433 260.919 -570.121 -151.614 -48.3358 303.576 -151.566 108.127 91.7338 ENERGY: 275700 2761.2495 12122.8955 6243.8033 250.3473 -122022.3616 2173.8753 739.0161 0.0000 30823.8739 -66907.3007 300.1583 -66689.8626 -66704.3156 299.9001 -143.7545 -101.9431 471349.1353 -10.6093 -7.9484 PRESSURE: 275750 -480.81 168.789 94.7768 192.423 265.303 -192.704 73.3994 65.7979 659.195 GPRESSURE: 275750 -321.231 209.835 192.194 204.852 180.423 -255.332 73.2096 118.627 674.759 PRESSAVG: 275750 -32.6467 180.42 -258.151 94.8727 37.5787 102.336 52.3092 207.388 51.3529 GPRESSAVG: 275750 -33.0358 174.567 -258.378 109.726 39.194 112.872 51.9695 211.96 47.3681 ENERGY: 275750 2741.6651 11880.4275 6343.9497 248.2120 -121886.0683 2099.1161 737.8766 0.0000 31043.0083 -66791.8129 302.2922 -66584.6760 -66558.5553 300.3334 147.8961 177.9837 471745.2695 18.7616 17.8421 TCL: membrane dimensions at step 24800: {16.5769455126 -15.914526827} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4573 4594 4633 4636 4642 4660 4663 4675 4747 4768 4846 4900 4915 4972 5020 5023 5041 5080 5170 5173 5230 5284 5407 5422 5491 5533 5626 5737 5800 5836 5905 5968 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10242 10245 10275 10293 10374 10413 10416 10431 10578 10671 10797 14871 14880 14895 14904 14925 14928 14958 14982 15030 15042 15054 15060 15120 15132 15267 15291 15324 15372 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19525 19540 21124 22009 28144 30729 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4897 4909 4921 4957 4966 5053 5068 5107 5194 5197 5200 5224 5254 5311 5317 5356 5374 5434 5548 5632 5686 5803 5809 5875 9855 9861 9906 9909 9912 9936 9972 10011 10065 10113 10239 10350 10455 10482 10509 10551 10560 10563 10587 10722 10860 10920 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15285 15288 15327 15396 15477 15486 15489 15513 15522 15552 15612 15702 15849 15948 15984 18958 18982 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19900 24142 24979 25330 25393 25456 26293 26653 27346 27598 27850 30792 30876 30882 32738 32801 34603 34726 34732 34741 34762 34819 36567 36657 36744 39331 TCL: Reassign waters to push at step: 24800 PRESSURE: 275800 -182.54 15.1556 -141.964 1.07881 131.782 -633.174 -403.094 -106 -557.669 GPRESSURE: 275800 -199.136 42.721 -128.184 8.31197 112.553 -612.876 -339.968 -12.529 -489.587 PRESSAVG: 275800 -1.9563 156.336 41.6121 174.937 -33.152 -439.318 -196.444 6.93677 31.5142 GPRESSAVG: 275800 -0.355885 161.435 49.6635 155.843 -36.1097 -449.959 -196.821 5.67233 33.0614 ENERGY: 275800 2799.4984 12047.5039 6264.8735 265.5802 -121734.2065 2001.7020 711.5665 0.0000 30933.0463 -66710.4355 301.2214 -66499.4156 -66489.8112 300.8852 -202.8092 -192.0567 471357.0633 -1.1980 -1.1347 PRESSURE: 275850 163.012 -170.229 285.426 -184.705 -304.768 -286.767 198.203 -236.482 277.817 GPRESSURE: 275850 193.172 -78.2756 282.747 -234.193 -318.763 -271.071 109.816 -124.615 299.579 PRESSAVG: 275850 -12.4944 29.5429 37.9628 4.36258 7.67935 -380.39 -151.389 -88.6342 27.9147 GPRESSAVG: 275850 -15.5269 23.2092 31.253 9.5435 7.58098 -375.915 -140.628 -82.7642 25.6752 ENERGY: 275850 2729.9611 12124.4099 6358.7050 244.3952 -121769.2023 2206.7640 739.0366 0.0000 30809.4190 -66556.5116 300.0175 -66338.2937 -66353.9682 301.4245 45.3536 57.9961 471972.9061 7.6999 5.9097 TCL: membrane dimensions at step 24900: {16.5746779081 -15.94140124} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4675 4747 4768 4846 4900 4915 5023 5041 5080 5170 5173 5284 5407 5422 5491 5533 5626 5737 5800 5905 5968 6061 9849 9852 9882 9888 9918 10035 10041 10056 10062 10077 10200 10227 10245 10275 10293 10338 10374 10413 10416 10671 10797 14871 14880 14895 14904 14925 14928 14982 15030 15042 15054 15060 15120 15132 15324 15372 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19525 19540 21124 22009 23800 28144 30729 30783 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4522 4528 4552 4585 4651 4654 4717 4738 4819 4855 4897 4909 4921 4957 4966 5053 5068 5107 5194 5197 5200 5224 5254 5317 5356 5395 5434 5548 5632 5686 5803 5809 5875 9855 9861 9867 9906 9909 9912 9936 9972 10002 10011 10065 10128 10188 10239 10290 10350 10455 10482 10509 10560 10563 10722 10860 10917 10920 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15327 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15825 15948 15984 18958 18982 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19900 24142 24979 25393 25456 26293 26653 26722 27346 27598 27850 30792 30876 30882 30897 32738 32801 34603 34726 34732 34741 34762 34819 36567 36657 36744 39331 TCL: Reassign waters to push at step: 24900 PRESSURE: 275900 -174.449 54.897 -208.049 -122.25 -146.402 170.109 -108.745 112.419 177.392 GPRESSURE: 275900 -204.319 171.484 -138.066 -270.088 -134.993 168.89 -32.4494 170.415 237.058 PRESSAVG: 275900 -63.9883 -155.051 -41.4158 -236.694 -71.0032 11.6892 3.76446 -61.2238 -21.2786 GPRESSAVG: 275900 -58.9066 -161.014 -38.2744 -243.922 -79.5799 7.76062 -10.6041 -68.3946 -21.852 ENERGY: 275900 2726.0130 12026.4094 6304.2630 244.5738 -121822.9253 2152.9064 732.9297 0.0000 31038.6955 -66597.1346 302.2502 -66383.1368 -66379.7672 300.9328 -47.8198 -34.0845 472136.1182 -52.0900 -53.4462 PRESSURE: 275950 -547.94 -285.484 61.8188 -400.34 297.476 57.7755 158.303 19.6095 146.674 GPRESSURE: 275950 -569.57 -322.393 -37.8249 -377.536 432.437 22.7956 294.296 209.617 179.639 PRESSAVG: 275950 -51.157 19.7221 -99.9273 -113.908 -58.6383 56.5114 27.9855 0.0937847 -6.65786 GPRESSAVG: 275950 -63.292 27.1581 -94.6546 -105.231 -49.3482 61.7307 24.3309 -3.5608 -4.1925 ENERGY: 275950 2768.0582 11987.8997 6338.7944 234.1497 -121491.6402 2015.3596 723.4044 0.0000 30846.9477 -66577.0265 300.3830 -66359.8251 -66367.7604 301.3388 -34.5966 14.1685 471807.0545 -38.8177 -38.9442 TCL: membrane dimensions at step 25000: {16.6065788864 -15.9389894935} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4540 4549 4564 4573 4594 4633 4636 4642 4660 4663 4675 4726 4747 4768 4846 4900 4915 5023 5041 5080 5170 5173 5284 5407 5422 5491 5533 5626 5737 5905 5968 6061 9849 9852 9882 9888 9918 10035 10041 10047 10056 10062 10077 10161 10200 10227 10245 10275 10293 10338 10374 10413 10416 10578 10671 10797 14871 14880 14895 14904 14925 14928 15030 15042 15054 15060 15120 15132 15291 15324 15372 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19264 19300 19315 19360 19390 19525 21124 22009 23800 25066 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4897 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5254 5317 5356 5374 5395 5434 5548 5608 5632 5686 5803 5809 5875 9906 9909 9912 9936 9972 10002 10011 10065 10128 10239 10335 10350 10455 10509 10560 10563 10587 10722 10860 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15327 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15711 15825 15867 15948 15984 18958 18982 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 24142 24403 24979 25393 25456 26293 26653 26722 27346 27598 27850 30792 30876 30882 30897 32738 32801 34603 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 25000 WRITING COORDINATES TO DCD FILE AT STEP 276000 WRITING COORDINATES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 276000 -179.005 23.931 302.516 -70.7985 522.692 249.007 87.3757 304.385 -548.993 GPRESSURE: 276000 -48.958 -73.2509 256.077 -98.4459 370.734 188.803 88.2466 242.462 -439.963 PRESSAVG: 276000 -43.5108 88.2703 318.731 -22.1937 99.9937 25.2528 205.889 62.9313 -22.1439 GPRESSAVG: 276000 -39.4585 88.0954 315.943 -35.5846 97.6895 18.5586 205.758 67.3352 -23.2499 TIMING: 276000 CPU: 718.513, 0.0275908/step Wall: 718.513, 0.0275908/step, 1.73209 hours remaining, 87886 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 276000 2801.3090 12056.5402 6282.4722 249.5334 -121554.9804 2116.4975 718.4217 0.0000 30855.4163 -66474.7902 300.4654 -66260.7086 -66258.0731 300.4207 -68.4354 -39.3955 471534.9404 11.4463 11.6603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 276000 PRESSURE: 276050 155.455 -174.683 335.269 -282.477 -208.487 -111.264 127.418 -49.3008 -560.708 GPRESSURE: 276050 116.702 -118.108 383.952 -290.466 -141.442 -205.851 2.89494 27.4001 -561.633 PRESSAVG: 276050 68.4329 32.5062 236.474 -54.6323 68.8471 -53.8822 4.23821 42.1587 48.2317 GPRESSAVG: 276050 69.8907 33.0684 230.786 -49.3511 64.8019 -61.867 8.0441 50.7124 47.0219 ENERGY: 276050 2795.7745 12100.8595 6329.0622 253.0288 -121731.2639 2058.5484 744.6717 0.0000 31017.8968 -66431.4221 302.0476 -66217.4947 -66210.4018 300.8762 -204.5801 -195.4575 471437.6752 61.8372 60.5715 TCL: membrane dimensions at step 25100: {16.6262179551 -15.9278837354} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4675 4726 4747 4768 4846 4900 4915 5023 5041 5080 5170 5173 5284 5407 5422 5491 5533 5737 5800 5905 6061 9849 9852 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10227 10245 10275 10293 10338 10374 10413 10416 10578 10671 10797 10851 14871 14880 14895 14904 14925 14928 15027 15030 15042 15054 15120 15132 15291 15324 15372 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 21124 22009 23800 27940 30729 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4459 4522 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5197 5200 5224 5254 5317 5356 5395 5434 5548 5608 5686 5803 5809 5875 9855 9906 9909 9912 9936 9972 10002 10011 10065 10128 10188 10239 10287 10341 10350 10455 10509 10560 10563 10587 10722 10860 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15249 15282 15288 15327 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15711 15825 15867 15948 15984 18958 18982 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19534 19546 19714 19759 19798 19900 24142 24979 25393 25456 26293 26653 26722 27346 27598 27850 28240 30792 30876 30882 30897 32738 32801 34603 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 25100 PRESSURE: 276100 254.477 33.6808 -364.959 -24.7436 -4.22365 -100.815 -312.023 -163.522 -15.9617 GPRESSURE: 276100 240.55 -64.6216 -313.094 -39.1826 141.52 55.5877 -286.863 -81.8488 -25.3726 PRESSAVG: 276100 85.9518 -29.8682 16.8699 -163.912 -1.06384 -49.3934 -4.85652 -14.6241 4.26653 GPRESSAVG: 276100 82.9592 -24.7799 24.8486 -168.984 6.33393 -45.5738 -3.5582 -19.5758 3.75503 ENERGY: 276100 2787.9676 11952.7328 6298.0802 249.1437 -121533.9022 2000.5432 712.8901 0.0000 31006.6838 -66525.8609 301.9384 -66308.9455 -66312.2759 301.9770 78.0972 118.8992 470992.6469 29.7182 31.0160 PRESSURE: 276150 -460.369 -91.4525 -218.056 -10.6231 -61.3649 -192.641 58.5671 -126.178 167.119 GPRESSURE: 276150 -321.879 -8.02562 -270.519 140.129 -132.853 -209.032 363.564 -97.4363 145.476 PRESSAVG: 276150 -66.1983 203.412 -283.952 196.494 -169.728 -72.661 -125.611 -102.408 -70.4786 GPRESSAVG: 276150 -67.3977 195.396 -278.205 203.242 -174.812 -66.6087 -123.953 -101.906 -65.2464 ENERGY: 276150 2775.8133 12045.2977 6350.8588 244.6500 -121585.9269 2021.0055 721.7511 0.0000 30908.3817 -66518.1688 300.9812 -66301.4238 -66303.7204 301.9781 -118.2049 -103.0854 470911.5555 -102.1350 -102.4852 TCL: membrane dimensions at step 25200: {16.6255664819 -15.9101171034} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4675 4726 4747 4768 4846 4900 4915 5023 5041 5080 5170 5173 5284 5407 5422 5491 5533 5737 5800 5905 6061 9849 9852 9858 9882 9888 9918 10035 10041 10062 10077 10095 10200 10227 10245 10275 10293 10338 10374 10413 10416 10578 10671 10797 10851 14871 14880 14895 14904 14925 14928 15030 15042 15054 15060 15120 15132 15165 15291 15324 15372 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19540 21124 22009 23800 27940 30729 30783 30867 30894 30921 30945 32708 32819 34717 36669 TCL: Waters to push Down: 4432 4459 4528 4585 4651 4654 4717 4819 4855 4897 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5803 5809 5875 9861 9906 9909 9912 9936 9972 10011 10065 10128 10188 10239 10341 10350 10455 10509 10560 10563 10587 10722 10860 10920 14886 14913 14916 14919 14931 14949 14973 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15327 15396 15477 15486 15489 15513 15522 15552 15612 15615 15642 15702 15711 15744 15777 15825 15909 15948 15984 18958 18982 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19534 19546 19714 19759 19798 19900 20722 24142 24979 25393 25456 26293 26653 26722 27346 27598 27850 30792 30813 30876 30882 30897 32738 32801 34603 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 25200 PRESSURE: 276200 -338.245 -97.1529 -24.2577 -13.808 -305.693 86.7686 -1.30254 -90.8072 464.061 GPRESSURE: 276200 -158.816 -112.543 62.0383 52.9524 -359.9 59.5153 -66.3317 -69.536 441.61 PRESSAVG: 276200 -71.929 -109.774 -248.953 -23.4779 1.36181 -88.0754 -66.1551 -86.3631 27.6475 GPRESSAVG: 276200 -67.4414 -98.143 -249.901 -28.1259 -6.68636 -91.0927 -73.6016 -86.3172 24.9065 ENERGY: 276200 2767.0810 12048.7695 6249.0771 247.6431 -121603.9754 1920.1216 722.3935 0.0000 31001.2322 -66647.6574 301.8854 -66429.9588 -66435.4375 301.5325 -59.9589 -25.7023 470642.5013 -14.3066 -16.4071 PRESSURE: 276250 37.7354 -178.825 186.769 -244.608 -214.635 377.828 -135.37 310.499 153.529 GPRESSURE: 276250 -85.2173 -162.941 198.836 -368.668 -98.8539 335.245 -145.386 396.052 173.797 PRESSAVG: 276250 -5.70655 123.129 98.8291 120.418 -11.9952 170.215 -25.1684 97.0681 19.3533 GPRESSAVG: 276250 -15.5985 112.479 104.741 117.427 0.903213 172.33 -23.3545 97.3751 12.5838 ENERGY: 276250 2880.0026 12006.6446 6290.3678 237.9184 -121778.3801 2166.4851 736.9949 0.0000 30765.1157 -66694.8508 299.5861 -66481.6117 -66471.8212 301.7494 -7.7903 -3.4248 471729.3205 0.5505 -0.7038 TCL: membrane dimensions at step 25300: {16.7104422286 -15.9354161894} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4675 4726 4747 4768 4846 4900 4915 5020 5023 5041 5080 5170 5173 5284 5407 5422 5491 5533 5626 5737 5800 5905 6061 9849 9852 9882 9888 9918 10035 10041 10062 10077 10200 10227 10245 10275 10293 10338 10374 10416 10431 10671 10797 10851 14871 14880 14895 14925 14928 15030 15042 15054 15120 15132 15165 15291 15324 15372 15408 15414 15435 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19192 19300 19360 19390 19540 21124 22009 23800 25804 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4432 4459 4522 4528 4552 4585 4651 4654 4717 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5311 5317 5395 5434 5548 5608 5632 5686 5803 5809 5875 9861 9906 9909 9912 9936 9972 10002 10011 10065 10128 10188 10239 10341 10350 10455 10509 10560 10563 10587 10722 10860 10917 14886 14913 14916 14919 14931 14949 15039 15063 15066 15078 15177 15180 15186 15249 15258 15282 15288 15327 15396 15477 15486 15489 15513 15522 15552 15612 15618 15702 15777 15825 15849 15909 15948 15984 16077 18958 18982 19060 19090 19099 19138 19141 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 20722 24142 24979 25393 25456 26293 26653 27346 27598 27850 30792 30813 30876 30882 30897 32738 32801 34603 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 25300 PRESSURE: 276300 237.851 332.034 333.077 212.816 250.999 248.609 47.8323 178.413 -196.901 GPRESSURE: 276300 241.043 441.412 274.272 204.733 270.593 229.805 89.1292 103.929 -138.449 PRESSAVG: 276300 -46.2373 165.206 254.18 41.7576 -24.7755 297.646 -94.1838 164.092 -24.5233 GPRESSAVG: 276300 -40.674 165.402 244.719 43.8596 -30.2388 294.785 -100.886 162.345 -17.5256 ENERGY: 276300 2737.6310 11953.3273 6337.6315 245.6104 -121849.9175 2231.0232 746.3673 0.0000 30974.9822 -66623.3446 301.6297 -66407.3504 -66410.6685 301.2230 97.3165 124.3958 472143.1721 -31.8454 -29.4795 PRESSURE: 276350 357.312 350.094 6.15221 355.601 -232.31 -341.893 233.492 -168.845 512.978 GPRESSURE: 276350 465.027 340.383 86.9294 216.54 -239.957 -374.192 261.878 -170.009 471.157 PRESSAVG: 276350 168.024 348.554 127.678 311.292 -37.2759 -244.315 134.11 -151.071 -3.0882 GPRESSAVG: 276350 169.743 344.817 124.026 314.344 -35.3033 -244.01 138.869 -148.139 -2.83249 ENERGY: 276350 2722.4930 12015.3809 6248.9200 242.9740 -121633.6131 2157.7606 715.5071 0.0000 30984.3615 -66546.2160 301.7211 -66329.7258 -66334.1365 301.5802 212.6599 232.0761 472587.1432 42.5533 43.8690 TCL: membrane dimensions at step 25400: {16.7521272329 -15.9543734523} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4564 4573 4594 4633 4636 4642 4660 4663 4669 4675 4726 4747 4768 4846 4900 4915 5023 5041 5080 5170 5173 5284 5407 5422 5485 5491 5626 5737 5800 5905 5968 6061 9849 9852 9882 9888 9918 10035 10041 10062 10077 10200 10227 10245 10275 10293 10338 10374 10401 10416 10431 10671 10797 10851 14871 14880 14895 14925 14928 15030 15042 15054 15120 15132 15165 15291 15324 15372 15408 15414 15435 15492 15555 15804 16086 16110 16221 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19540 20485 21124 22009 23800 25804 28144 30729 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4819 4855 4921 4957 4966 5068 5107 5194 5197 5200 5224 5254 5317 5395 5434 5548 5608 5632 5686 5803 5809 5875 9906 9909 9912 9936 9972 10002 10011 10065 10239 10350 10455 10509 10560 10563 10587 10722 10920 14886 14913 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15396 15477 15486 15489 15513 15522 15552 15612 15702 15711 15777 15825 15849 15909 15948 15984 16077 16083 18958 18982 19060 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 24142 24979 25393 25456 26293 26653 27346 27598 27850 30792 30876 30882 30897 32738 32801 32894 34603 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 25400 PRESSURE: 276400 -226.612 -13.0452 -591.738 110.301 -226.494 77.9238 -171.194 -100.67 -474.857 GPRESSURE: 276400 -195.168 -98.4802 -680.851 161.561 -182.94 214.237 46.6253 -277.835 -395.544 PRESSAVG: 276400 -26.3563 -6.55011 -276.367 47.9184 27.9326 -210.752 56.7849 -161.633 -20.073 GPRESSAVG: 276400 -26.2266 4.477 -279.384 35.7804 28.7004 -215.134 63.2515 -165.154 -15.8829 ENERGY: 276400 2799.9024 12017.2417 6233.6489 253.9491 -121650.0400 2109.1664 709.6023 0.0000 31027.7430 -66498.7861 302.1435 -66277.7566 -66297.3695 301.7907 -309.3210 -257.8839 472795.3861 -6.1656 -4.4697 PRESSURE: 276450 -72.3811 -249.453 -328.372 -7.80062 359.656 69.1143 -90.3525 -307.842 222.728 GPRESSURE: 276450 -108.825 -361.09 -316.547 -29.9305 428.645 -49.5608 -178.47 -255.998 262.492 PRESSAVG: 276450 -74.5966 -184.134 -535.364 16.6426 0.933717 189.304 -167.384 -138.356 -70.2818 GPRESSAVG: 276450 -81.643 -198.601 -534.72 26.7899 2.95793 187.833 -172.441 -136.22 -67.2741 ENERGY: 276450 2737.8038 12047.0414 6281.4876 241.9093 -121536.0121 2058.7364 707.3850 0.0000 30868.8228 -66592.8259 300.5960 -66382.3417 -66363.2176 301.6727 170.0008 194.1042 472721.9485 -47.9816 -48.6531 TCL: membrane dimensions at step 25500: {16.756528472 -15.9315770685} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4564 4573 4594 4633 4636 4642 4660 4663 4669 4675 4726 4747 4768 4840 4846 4900 4915 5020 5023 5041 5080 5170 5173 5284 5407 5422 5485 5491 5533 5626 5737 5800 5905 5968 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10227 10245 10293 10338 10374 10416 10431 10671 10797 10851 14871 14880 14895 14925 14928 14958 15030 15042 15054 15120 15132 15165 15267 15324 15372 15408 15414 15492 15507 15555 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19540 20485 21124 22009 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4522 4528 4552 4585 4651 4654 4717 4819 4855 4909 4921 4957 4966 4996 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5608 5632 5686 5803 5809 5875 9906 9909 9912 9936 9972 10011 10065 10239 10350 10455 10509 10560 10563 10587 10722 10770 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15258 15282 15288 15396 15486 15489 15513 15522 15552 15612 15615 15702 15711 15744 15777 15825 15849 15948 15984 16020 18958 18982 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 20722 24142 24979 25393 25456 26293 26653 27346 27598 27850 30792 30813 30876 30882 30897 32738 32801 34603 34726 34732 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 25500 PRESSURE: 276500 -564.602 193.546 52.6431 71.4774 -29.8204 148.008 -111.308 -102.498 -92.3202 GPRESSURE: 276500 -309.729 20.1562 50.2715 -15.4288 -215.115 236.778 -65.1444 -115.832 -73.1431 PRESSAVG: 276500 -38.782 -118.103 -55.8528 -33.5554 -14.9057 277.214 -24.4845 -10.7678 -20.2257 GPRESSAVG: 276500 -31.8785 -120.955 -51.1546 -29.726 -16.1961 275.512 -21.0414 -9.39973 -24.1081 TIMING: 276500 CPU: 732.323, 0.0276203/step Wall: 732.323, 0.0276203/step, 1.7301 hours remaining, 87583 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 276500 2794.7883 11917.8417 6299.0371 231.2629 -121523.9258 1907.6745 716.3449 0.0000 30977.8739 -66679.1023 301.6579 -66464.9923 -66460.3165 301.4329 -228.9141 -199.3290 472749.5869 -24.6378 -24.0609 PRESSURE: 276550 819.365 71.8458 240.093 -126.052 -233.902 212.24 -126.193 143.991 -423.438 GPRESSURE: 276550 844.562 45.2544 360.218 -63.3882 -197.501 142.026 -87.55 27.1826 -439.592 PRESSAVG: 276550 45.2167 45.5213 327.805 -152.918 54.8135 73.9237 2.46312 -135.088 -56.2442 GPRESSAVG: 276550 54.6958 44.2936 315.719 -153.634 47.7716 80.1194 9.23078 -148.062 -59.7179 ENERGY: 276550 2752.5367 11951.7169 6310.6792 245.6983 -121664.9576 1913.1464 726.9752 0.0000 31143.7912 -66620.4137 303.2736 -66406.8448 -66400.6879 300.9597 54.0082 69.1564 471716.0201 14.5953 14.2498 TCL: membrane dimensions at step 25600: {16.726224164 -15.9857731857} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4564 4573 4594 4633 4636 4642 4660 4663 4669 4675 4726 4747 4768 4846 4900 4915 5023 5041 5080 5170 5173 5284 5407 5422 5491 5737 5800 5905 5968 6061 9849 9852 9882 9888 9918 10035 10041 10062 10077 10200 10245 10293 10338 10374 10416 10671 10797 10851 14871 14880 14895 14925 14928 14958 15030 15042 15054 15120 15132 15165 15267 15291 15324 15372 15408 15414 15492 15507 15555 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19540 20485 21124 22009 30783 30834 30867 30894 30921 30945 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4432 4459 4522 4528 4552 4585 4603 4651 4654 4717 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5803 5809 5875 9855 9906 9909 9912 9936 9972 10002 10011 10065 10128 10188 10239 10341 10350 10455 10482 10509 10560 10563 10587 10722 10917 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15258 15282 15288 15396 15486 15489 15513 15522 15552 15612 15615 15618 15702 15711 15777 15849 15948 15984 16020 16083 18958 18982 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 20722 24142 24979 25393 26293 26653 27346 27598 27850 28240 30792 30876 30882 32738 32801 34603 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 25600 PRESSURE: 276600 -144.226 -329.942 -61.1516 -251.423 341.081 145.32 -119.28 69.4482 270.614 GPRESSURE: 276600 0.484623 -173.404 -169.933 -214.45 259.167 32.2339 -57.3859 63.808 257.805 PRESSAVG: 276600 77.7313 -118.53 251.396 -158.481 -16.115 31.5909 22.9295 20.0923 -56.4206 GPRESSAVG: 276600 63.908 -120.324 258.139 -154.413 -11.3021 26.4177 8.42758 15.402 -52.4942 ENERGY: 276600 2739.9082 11949.9503 6336.1654 255.4831 -121884.9820 2258.8299 741.7838 0.0000 30870.4533 -66732.4079 300.6119 -66516.4512 -66517.8258 300.9833 155.8232 172.4853 471584.5025 1.7319 0.0372 PRESSURE: 276650 -367.085 246.339 -19.1235 333.674 -493.862 86.8047 -9.30859 -21.6765 -922.519 GPRESSURE: 276650 -286.701 275.718 -60.7199 533.119 -473.684 166.759 -10.6515 -131.035 -962.232 PRESSAVG: 276650 -30.8305 104.831 -217.583 201.221 -16.9094 3.22929 -232.649 -54.219 47.8804 GPRESSAVG: 276650 -23.5751 109.579 -230.87 200.141 -16.1544 12.8321 -220.571 -52.3633 42.7964 ENERGY: 276650 2808.5439 12113.8015 6318.1174 266.7245 -121633.6403 1862.8672 700.8212 0.0000 30966.5720 -66596.1927 301.5478 -66384.8566 -66369.0906 301.2239 -594.4886 -574.2054 472598.0314 0.0468 1.0223 TCL: membrane dimensions at step 25700: {16.69523171 -15.9697818047} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4564 4573 4594 4633 4636 4642 4660 4663 4669 4675 4726 4747 4768 4846 4900 4915 4972 5023 5041 5080 5170 5173 5284 5407 5422 5485 5491 5626 5737 5800 5905 6037 6061 9852 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10227 10245 10275 10293 10338 10374 10416 10431 10671 10737 10797 14871 14880 14895 14925 14928 14958 15030 15042 15054 15120 15132 15165 15267 15291 15324 15372 15408 15414 15492 15507 15555 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19396 19525 19540 20485 21124 22009 25804 28144 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4444 4459 4522 4528 4552 4585 4651 4654 4717 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5803 5809 9855 9906 9909 9912 9936 9972 10002 10011 10065 10128 10188 10239 10287 10350 10455 10482 10509 10560 10563 10587 10722 14886 14913 14916 14919 14931 14949 15003 15039 15063 15066 15177 15180 15186 15249 15282 15288 15327 15396 15486 15489 15513 15522 15552 15612 15615 15618 15702 15711 15849 15948 15984 16020 16083 18958 18982 19060 19090 19099 19138 19141 19147 19150 19168 19177 19195 19234 19276 19291 19333 19411 19477 19519 19531 19534 19546 19714 19759 19798 19900 19933 20722 24142 24979 25393 25456 26293 26653 27346 27598 27850 28240 30792 30813 30876 30882 32738 32801 34603 34726 34732 34741 34762 34819 36567 36657 36744 39331 39802 TCL: Reassign waters to push at step: 25700 PRESSURE: 276700 410.84 58.5081 -404.659 79.8182 -197.869 -258.807 -337.706 -364.286 565.116 GPRESSURE: 276700 499.519 112.231 -257.267 117.18 -157.781 -342.077 -326.084 -518.861 506.22 PRESSAVG: 276700 -7.79797 193.487 -196.458 255.17 36.6195 -119.289 -143.565 -231.52 -16.4869 GPRESSAVG: 276700 -1.0579 181.905 -183.144 251.319 43.5645 -117.727 -148.887 -230.117 -26.0584 ENERGY: 276700 2764.5977 12086.3992 6285.3261 233.9727 -121776.6543 2073.9860 727.8678 0.0000 30960.0510 -66644.4538 301.4843 -66426.5096 -66433.9834 301.6186 259.3627 282.6527 471065.8521 4.1115 5.4827 PRESSURE: 276750 186.534 -243.668 -214.957 -291.115 222.955 -220.844 -174.214 -39.6591 -612.069 GPRESSURE: 276750 126.574 -42.0426 -309.13 -182.49 290.151 -176.42 -325.621 -271.115 -567.851 PRESSAVG: 276750 -30.8476 -27.2351 -181.476 -76.1348 -79.8266 -45.1536 -158.818 -5.017 -20.6614 GPRESSAVG: 276750 -37.6877 -10.6017 -183.248 -69.1269 -81.3848 -52.0059 -173.984 -8.94304 -9.76826 ENERGY: 276750 2693.6787 12189.6336 6309.3639 265.9917 -121790.5193 2032.4687 745.9952 0.0000 30818.3400 -66735.0476 300.1044 -66518.8602 -66518.4360 301.4756 -67.5267 -50.3750 470885.7142 -43.7785 -42.9469 TCL: membrane dimensions at step 25800: {16.7175490262 -16.0023617549} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4540 4549 4564 4573 4594 4633 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5080 5170 5173 5275 5284 5407 5422 5485 5491 5626 5737 5905 5908 6037 6061 9852 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10275 10293 10338 10374 10416 10578 10671 10737 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15291 15324 15372 15408 15414 15492 15507 15555 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19525 19540 20023 20485 21124 22009 25804 28144 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4819 4855 4909 4921 4957 4966 5068 5194 5197 5200 5224 5254 5317 5395 5434 5548 5632 5686 5803 5809 9855 9906 9909 9912 9936 9972 10011 10065 10188 10239 10287 10350 10455 10482 10509 10560 10563 10587 10680 10722 10920 14886 14913 14916 14919 14931 14949 15003 15039 15063 15066 15177 15180 15186 15249 15282 15288 15327 15396 15486 15489 15513 15522 15552 15612 15618 15702 15711 15744 15825 15849 15948 15984 16020 16083 18958 18982 19060 19090 19099 19138 19141 19147 19150 19168 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19714 19759 19798 19900 19933 20722 24142 24979 25393 25456 26293 26653 26722 27346 27598 27850 28240 30792 30813 30876 30882 30897 32738 32801 34603 34726 34732 34741 34762 34819 36567 36615 36657 39331 39802 TCL: Reassign waters to push at step: 25800 PRESSURE: 276800 -541.431 69.6649 -113.759 0.514203 198.342 -502.932 -75.0882 -298.767 169.834 GPRESSURE: 276800 -531.474 39.1036 66.9927 5.67504 203.013 -356.901 -12.7307 -250.029 173.19 PRESSAVG: 276800 -49.532 -105.103 -122.603 -145.191 12.697 -166.396 -69.1083 45.7726 91.3561 GPRESSAVG: 276800 -42.9916 -115.515 -120.839 -150.191 11.9954 -165.891 -55.5361 49.9786 83.5087 ENERGY: 276800 2770.0940 11937.1886 6260.3445 256.7248 -122039.9598 2133.9215 740.9289 0.0000 30964.4394 -66976.3181 301.5271 -66761.8506 -66755.6571 300.2986 -57.7514 -51.7571 471124.5129 18.1737 17.5042 PRESSURE: 276850 -303.917 -537.176 -117.478 -662.584 5.5768 -214.442 -61.4803 -100.71 -214.21 GPRESSURE: 276850 -239.395 -574.999 -69.4422 -605.299 94.0783 -152.42 -55.1721 -170.977 -263.067 PRESSAVG: 276850 56.7597 -99.7574 -157.969 -148.453 -15.354 -130.063 -115.072 16.975 -13.1806 GPRESSAVG: 276850 55.5134 -100.894 -166.161 -155.289 -10.7675 -133.84 -110.672 22.54 -14.2523 ENERGY: 276850 2831.5240 11996.8312 6279.5404 241.7481 -122100.2524 2098.1026 723.6800 0.0000 30734.1192 -67194.7069 299.2843 -66981.3110 -66975.2504 299.6715 -170.8502 -136.1279 470934.0528 9.4084 10.1646 TCL: membrane dimensions at step 25900: {16.7369495071 -15.9897609375} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4564 4573 4594 4633 4636 4642 4660 4663 4669 4675 4726 4747 4768 4840 4846 4900 4915 5023 5041 5080 5170 5173 5275 5284 5407 5422 5485 5491 5737 5905 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10245 10293 10338 10374 10416 10431 10671 10737 10797 10851 14871 14880 14895 14904 14925 14928 14958 15030 15042 15054 15120 15132 15165 15291 15324 15372 15408 15414 15435 15492 15507 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 20485 21124 22009 25066 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5194 5200 5224 5254 5317 5374 5395 5434 5548 5632 5686 5803 5809 9855 9906 9909 9912 9936 9972 10011 10065 10188 10239 10350 10455 10482 10509 10560 10563 10587 10722 10920 14886 14913 14916 14919 14931 14949 15039 15063 15066 15177 15180 15186 15249 15282 15288 15396 15486 15489 15513 15522 15552 15612 15618 15702 15711 15825 15849 15948 15984 16077 16083 18958 18982 19060 19090 19099 19138 19141 19147 19150 19168 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 20722 24142 24979 25393 25456 26293 26653 27346 27598 27850 28240 30792 30813 30876 30882 32738 32801 34603 34726 34732 34741 34762 34819 36567 36657 36744 39331 39802 TCL: Reassign waters to push at step: 25900 PRESSURE: 276900 304.831 273.671 -256.312 44.9575 -295.663 199.105 -119.016 244.698 -350.671 GPRESSURE: 276900 474.386 218.199 -305.951 -39.6929 -370.561 100.909 -100.087 330.653 -360.693 PRESSAVG: 276900 -43.7346 99.6564 -209.531 -98.0621 49.6164 51.0041 -149.304 101.238 12.4373 GPRESSAVG: 276900 -42.7493 99.0385 -203.544 -97.7798 42.8688 52.7939 -155.921 97.3905 16.403 ENERGY: 276900 2713.0780 12043.0516 6269.7667 261.0333 -121832.1872 2020.6676 731.6699 0.0000 30585.3471 -67207.5730 297.8355 -66991.3628 -67000.7318 299.2128 -113.8346 -85.6226 471332.7321 6.1064 5.5075 PRESSURE: 276950 -476.898 291.826 -163.283 77.4879 -394.758 -103.997 -31.0601 -21.9677 -89.5081 GPRESSURE: 276950 -567.915 281.755 -115.716 158.756 -360.373 -82.4092 -11.9641 35.75 11.5932 PRESSAVG: 276950 -98.8454 253.937 -89.9557 29.7418 16.7605 140.74 55.2371 183.954 -92.9171 GPRESSAVG: 276950 -102.85 253.13 -86.6571 36.4025 20.902 135.283 52.2164 190.032 -97.0603 ENERGY: 276950 2793.9901 12100.4584 6348.7245 263.3905 -122151.7482 2078.2667 712.1465 0.0000 30717.2964 -67137.4751 299.1204 -66924.5320 -66919.9943 299.4124 -320.3881 -305.5650 471090.1604 -58.3340 -59.6694 TCL: membrane dimensions at step 26000: {16.7400273302 -15.9488432377} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4846 4900 4915 4972 5020 5023 5041 5080 5170 5173 5284 5422 5485 5491 5737 5740 5905 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10245 10293 10374 10416 10671 10737 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15324 15372 15408 15414 15492 15507 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 19390 19396 20485 21124 22009 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4807 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5803 5809 9855 9906 9909 9912 9936 9972 10011 10065 10188 10239 10350 10455 10461 10482 10509 10560 10563 10587 10722 10917 10920 14886 14913 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15249 15282 15288 15306 15327 15396 15486 15489 15513 15522 15552 15612 15615 15618 15702 15711 15825 15849 15948 15984 16083 18958 18982 19060 19090 19099 19138 19141 19147 19168 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 24142 24979 25393 25456 26293 26653 27346 27598 27850 30792 30813 30876 30882 30897 32738 32801 34603 34726 34732 34741 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 26000 PRESSURE: 277000 -16.616 -270.867 -82.696 -335.743 510.271 105.6 0.631183 -184.79 115.712 GPRESSURE: 277000 79.0356 -288.356 -213.902 -239.646 530.741 55.0455 86.2899 -197.289 84.786 PRESSAVG: 277000 168.023 177.184 -74.4402 44.668 -34.7035 -15.6054 92.9274 -115.414 83.7386 GPRESSAVG: 277000 159.974 185.146 -78.2746 35.6981 -30.6998 -6.67685 94.1567 -111.872 86.7422 TIMING: 277000 CPU: 746.126, 0.0276062/step Wall: 746.126, 0.0276062/step, 1.72539 hours remaining, 87958 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 277000 2728.1031 11997.3937 6260.4970 240.2693 -122228.5586 2334.9652 728.5954 0.0000 30859.6247 -67079.1103 300.5064 -66864.4824 -66863.2258 299.8679 203.1222 231.5208 471111.1969 72.3528 72.0056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 277000 WRITING COORDINATES TO DCD FILE AT STEP 277000 WRITING COORDINATES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 277050 -434.699 -227.68 30.2041 -207.42 -41.0473 105.035 -284.142 -202.43 23.0057 GPRESSURE: 277050 -365.395 -263.798 99.6938 -311.105 -7.01286 48.1665 -307.755 5.1841 43.2811 PRESSAVG: 277050 -52.0511 89.5191 178.812 36.9787 30.5199 244.434 55.3927 -57.0372 -101.693 GPRESSAVG: 277050 -42.9656 90.7713 176.466 36.2397 22.7017 249.792 54.7698 -60.0033 -103.158 ENERGY: 277050 2756.4060 11923.8159 6289.4494 245.6616 -122024.6953 2115.7864 732.0529 0.0000 30795.9656 -67165.5574 299.8865 -66949.0836 -66952.6851 299.7899 -150.9134 -109.7090 471184.1548 -41.0748 -41.1405 TCL: membrane dimensions at step 26100: {16.7174321789 -15.8497935137} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4846 4900 4915 4972 5023 5041 5080 5170 5173 5284 5422 5491 5737 5905 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10056 10062 10077 10200 10224 10227 10245 10293 10374 10416 10671 10797 14871 14880 14895 14925 14928 15030 15042 15054 15120 15165 15324 15372 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 19396 20485 21124 22009 25066 25804 28144 30783 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4807 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5803 9861 9906 9909 9912 9936 9972 10011 10065 10188 10239 10350 10455 10509 10560 10563 10587 10722 10917 10920 14886 14916 14919 14931 14949 15003 15039 15063 15066 15078 15102 15177 15180 15186 15249 15282 15288 15327 15396 15477 15486 15489 15513 15522 15552 15612 15615 15618 15702 15711 15867 15948 15984 16083 18958 18982 19060 19090 19099 19138 19141 19147 19168 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 20722 24142 24979 25393 25456 26293 26653 26722 27346 27598 27850 30792 30813 30876 30882 30897 32738 32801 34603 34726 34732 34741 34762 34819 36567 36657 36744 39331 39802 TCL: Reassign waters to push at step: 26100 PRESSURE: 277100 223.619 -252.512 421.638 -22.1816 498.589 768.734 -94.6096 435.383 875.86 GPRESSURE: 277100 213.825 -194.127 419.027 -116.52 560.303 760.903 -192.35 251.659 888.762 PRESSAVG: 277100 49.5984 -247.353 288.814 -151.464 41.0696 368.58 -140.624 36.1208 77.7567 GPRESSAVG: 277100 46.2219 -260.69 292.029 -147.068 39.3085 370.935 -143.356 20.9331 76.9944 ENERGY: 277100 2798.7044 11985.0793 6288.8038 241.1290 -122475.5308 2461.1473 769.1759 0.0000 30944.5493 -66986.9416 301.3334 -66770.8371 -66773.4850 300.3646 532.6891 554.2965 469673.1608 56.1416 54.1749 PRESSURE: 277150 -363.588 -311.085 457.189 -170.48 336.58 169.954 -135.782 -200.477 -19.041 GPRESSURE: 277150 -386.505 -219.868 547.994 -102.922 334.115 170.649 -334.852 -210.384 118.797 PRESSAVG: 277150 -131.558 -298.942 430.009 -47.2487 16.511 291.412 -118.207 -106.082 -24.9408 GPRESSAVG: 277150 -128.592 -281.666 422.872 -50.9718 11.7132 284.747 -118.328 -105.687 -27.0401 ENERGY: 277150 2739.4831 11971.3695 6279.8130 239.2587 -121957.9036 2088.3544 723.8790 0.0000 30954.3264 -66961.4195 301.4286 -66748.5117 -66739.3457 301.0046 -15.3498 22.1356 470871.3322 -46.6625 -47.9730 TCL: membrane dimensions at step 26200: {16.6719008481 -15.7974438238} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 4972 5041 5080 5170 5173 5284 5422 5485 5491 5626 5905 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10224 10227 10293 10374 10416 10671 10797 14871 14880 14895 14925 14928 15027 15030 15042 15054 15120 15132 15165 15291 15324 15372 15408 15414 15435 15492 15555 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 19396 20485 21124 22009 25066 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4522 4528 4552 4585 4651 4654 4717 4738 4807 4819 4855 4909 4921 4957 4966 5068 5194 5200 5224 5254 5317 5395 5434 5548 5632 5758 5803 5809 9855 9861 9867 9906 9909 9912 9936 9972 10011 10188 10239 10341 10350 10455 10482 10509 10560 10563 10587 10722 10917 10920 14886 14916 14919 14931 14949 15003 15039 15063 15066 15177 15180 15186 15249 15282 15288 15396 15477 15486 15489 15513 15522 15552 15612 15702 15867 15948 15984 16083 18958 18982 19060 19099 19138 19141 19147 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 20722 24142 24979 25393 25456 26293 26653 27346 27598 27850 30792 30813 30876 30882 30897 32738 32801 32894 34603 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 26200 PRESSURE: 277200 133.657 270.557 169.916 164.234 213.766 20.3883 -0.830432 -208.021 366.674 GPRESSURE: 277200 148.279 180.75 130.687 97.5719 302.855 95.8145 -124.279 -253.455 330.297 PRESSAVG: 277200 9.59895 89.8375 349.838 98.9745 -79.2127 293.254 -32.3419 -11.6603 -95.1034 GPRESSAVG: 277200 5.89203 84.8593 343.993 102.869 -70.964 290.394 -32.0963 -4.76646 -95.209 ENERGY: 277200 2741.6483 12190.9214 6297.2719 250.0387 -122374.4273 2293.3891 715.0532 0.0000 30986.6998 -66899.4047 301.7438 -66683.1250 -66687.1317 300.8037 238.0324 260.4768 470511.4861 -54.9057 -53.4270 PRESSURE: 277250 -148.075 -19.7605 204.658 64.3194 -425.834 22.1067 336.893 -74.702 -226.465 GPRESSURE: 277250 -166.82 62.2305 204.916 74.8312 -343.39 93.9332 327.04 -105.695 -241.15 PRESSAVG: 277250 48.8917 109.126 150.666 79.9301 31.0056 0.438647 187.521 -115.746 54.8 GPRESSAVG: 277250 47.9423 104.324 161.584 84.4204 32.7472 -8.38083 183.106 -107.028 43.9064 ENERGY: 277250 2834.9840 12020.2997 6332.9030 236.7959 -121780.3612 1944.0098 729.3029 0.0000 30682.7102 -66999.3557 298.7836 -66784.6530 -66780.1141 300.7647 -266.7912 -250.4532 471464.8455 44.8991 41.5320 TCL: membrane dimensions at step 26300: {16.6826550295 -15.7819348805} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4540 4549 4564 4573 4594 4633 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 4972 5041 5080 5170 5173 5275 5284 5422 5491 5737 5740 5905 5908 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10227 10245 10275 10293 10374 10416 10527 10671 10797 14871 14880 14895 14904 14925 14928 14958 15030 15042 15054 15120 15132 15165 15291 15324 15372 15408 15414 15435 15492 15555 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 19390 20023 20485 21124 22009 23035 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4528 4552 4585 4651 4654 4717 4738 4807 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5758 5803 5809 9855 9867 9906 9909 9912 9936 9972 10011 10113 10188 10239 10341 10350 10461 10482 10509 10560 10563 10587 10722 10917 10920 14886 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15396 15486 15489 15513 15522 15552 15612 15702 15711 15777 15867 15948 15984 16083 18958 18982 19060 19099 19138 19141 19147 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 24142 24979 25393 25456 26293 26653 26722 27346 27598 27850 30792 30813 30876 30882 32738 32801 32894 34603 34726 34732 34741 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 26300 PRESSURE: 277300 507.389 67.1503 -165.988 14.4899 109.708 -266.761 356.431 -446.948 -296.888 GPRESSURE: 277300 483.198 118.249 -131.19 -54.5256 151.557 -292.28 321.124 -358.176 -201.817 PRESSAVG: 277300 -8.49817 16.1749 -42.5806 39.4994 -51.0267 80.6573 270.419 -80.8067 -91.5911 GPRESSAVG: 277300 -11.9094 16.956 -53.7207 29.2529 -51.8782 85.7242 277.314 -84.2775 -81.3533 ENERGY: 277300 2814.0540 12175.5007 6308.7195 244.9546 -122069.0538 2220.3379 713.7803 0.0000 30552.3819 -67039.3249 297.5145 -66820.6316 -66834.9885 299.3233 106.7361 144.3128 470381.9323 -50.3720 -48.3803 PRESSURE: 277350 392.08 48.3369 0.135214 105.998 54.4882 124.604 158.162 -35.2069 250.219 GPRESSURE: 277350 456.446 280.901 -2.21628 157.902 33.9135 -43.9545 219.919 -0.181458 299.381 PRESSAVG: 277350 62.9132 52.5351 -211.518 39.8508 79.1869 112.393 152.072 -56.2655 2.05159 GPRESSAVG: 277350 70.5054 57.6034 -196.296 36.7435 75.8586 112.126 152.042 -61.5801 -3.42102 ENERGY: 277350 2824.6784 12129.9175 6328.5111 239.3191 -122006.2952 2051.4810 710.5501 0.0000 30724.2263 -66997.6117 299.1879 -66781.6468 -66788.8850 299.8576 232.2623 263.2467 470224.3685 48.0505 47.6477 TCL: membrane dimensions at step 26400: {16.6832707298 -15.7799493453} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4525 4534 4540 4549 4564 4573 4594 4633 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5041 5080 5173 5230 5275 5284 5422 5485 5491 5737 5740 5836 5905 6037 6061 9852 9882 9888 9918 10035 10041 10047 10062 10077 10095 10200 10245 10275 10293 10374 10416 10527 10671 10797 14871 14880 14895 14904 14925 14928 15027 15030 15042 15054 15120 15132 15165 15291 15324 15372 15408 15414 15435 15492 15555 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 19396 20023 21124 22009 23035 25804 28144 30783 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4432 4528 4552 4585 4651 4654 4717 4738 4807 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5758 5803 5809 9855 9867 9906 9909 9912 9936 9972 10011 10113 10188 10239 10287 10341 10350 10455 10482 10509 10560 10563 10587 10680 10722 10860 10917 10920 14886 14913 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15396 15486 15489 15513 15522 15552 15612 15702 15777 15825 15867 15948 15984 16083 18958 18982 19060 19099 19138 19141 19147 19168 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 24142 24979 25393 25423 26293 26653 26722 27346 27598 27850 30792 30813 30876 30882 32738 32801 32894 34603 34726 34732 34741 34762 34819 36657 39331 TCL: Reassign waters to push at step: 26400 PRESSURE: 277400 -509.819 -204.334 -97.1653 -185.363 -1005.85 385.073 -240.579 109.803 13.4046 GPRESSURE: 277400 -520.851 -218.217 -195.286 -245.427 -969.656 337.894 -270.382 18.6967 84.7972 PRESSAVG: 277400 -68.7056 -307.674 -214.205 -262.511 32.5015 57.7537 -228.285 -207.772 -32.771 GPRESSAVG: 277400 -63.9242 -312.276 -205.257 -254.972 34.8323 62.2546 -243.465 -203.848 -31.1507 ENERGY: 277400 2829.8428 12073.5493 6261.1117 241.7529 -121966.9870 2011.5203 719.1074 0.0000 30812.2722 -67017.8304 300.0453 -66802.5022 -66804.9235 299.6901 -500.7563 -468.5700 471281.6574 -22.9917 -20.0809 PRESSURE: 277450 -133.271 -184.397 -63.3687 -388.908 157.622 -68.7535 -237.613 92.5088 436.764 GPRESSURE: 277450 -49.1254 -187.726 137.139 -412.749 142.831 10.1416 -141.029 128.205 455.807 PRESSAVG: 277450 11.5427 -106.624 -94.3052 -199.186 -7.02614 46.0294 -241.704 18.5194 29.0984 GPRESSAVG: 277450 9.46242 -115.584 -91.1699 -199.802 -1.60299 51.7234 -233.685 15.4228 28.2651 ENERGY: 277450 2761.0078 11982.0335 6302.4001 262.9397 -122210.1355 2262.4432 711.7906 0.0000 30847.3657 -67080.1549 300.3870 -66861.9551 -66872.8885 300.4955 153.7052 183.1708 470565.0430 11.2050 12.0415 TCL: membrane dimensions at step 26500: {16.6652549011 -15.7387860365} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 4972 5020 5041 5080 5173 5230 5275 5284 5422 5485 5491 5737 5740 5836 5905 6061 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10227 10245 10293 10374 10416 10671 10797 14871 14880 14895 14904 14925 14928 15024 15027 15030 15042 15054 15120 15132 15165 15324 15372 15408 15414 15492 15555 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 19396 20023 20485 22009 25066 25804 28144 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5758 5803 5809 9855 9906 9909 9912 9936 9972 10011 10065 10188 10239 10287 10341 10350 10455 10509 10560 10563 10587 10722 10860 10920 14886 14913 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15327 15396 15486 15489 15513 15522 15552 15612 15615 15702 15777 15825 15867 15948 15984 16083 18958 18982 19060 19099 19138 19141 19147 19150 19168 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19813 19900 19933 24142 24979 25423 26293 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32894 34603 34726 34732 34741 34762 34819 36567 36657 36744 39331 TCL: Reassign waters to push at step: 26500 PRESSURE: 277500 127.13 259.801 -96.0961 134.443 -190.016 -132.87 -123.974 -66.1469 -100.968 GPRESSURE: 277500 207.774 225.917 -6.07988 105.125 -327.636 -15.066 74.354 -18.6347 18.0261 PRESSAVG: 277500 118.196 93.7887 111.515 -65.945 90.0817 -223.295 38.2831 -93.1132 16.9079 GPRESSAVG: 277500 121.898 103.809 115.273 -70.4958 88.1337 -229.31 42.7672 -97.1146 19.3989 TIMING: 277500 CPU: 759.936, 0.0276189/step Wall: 759.936, 0.0276189/step, 1.72234 hours remaining, 87624 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 277500 2793.5246 12021.1293 6332.5483 242.9982 -122063.3557 2061.1646 736.4241 0.0000 30848.0138 -67027.5528 300.3933 -66812.0912 -66810.7985 300.9257 -54.6180 -33.9453 470093.1529 75.0617 76.4770 PRESSURE: 277550 262.287 466.938 170.242 401.805 -7.01648 160.654 118.076 77.9077 -221.411 GPRESSURE: 277550 113.963 431.188 129.926 491.864 12.3167 101.15 -28.8862 64.8363 -40.6962 PRESSAVG: 277550 6.70483 289.437 -6.91979 172.956 64.3729 -26.1814 -48.5476 -11.2357 -25.1053 GPRESSAVG: 277550 5.4319 277.248 -14.8 171.124 66.675 -24.1025 -52.9526 -12.8372 -17.1453 ENERGY: 277550 2771.4816 11999.4124 6318.8874 256.3183 -122071.8052 2160.5907 728.2248 0.0000 30531.8003 -67305.0898 297.3141 -67089.9303 -67089.5561 299.2302 11.2865 28.5279 469455.0807 15.3242 18.3205 TCL: membrane dimensions at step 26600: {16.6254371476 -15.7616927593} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4540 4549 4564 4573 4594 4636 4642 4648 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 4972 5023 5041 5080 5173 5230 5275 5284 5329 5407 5422 5491 5611 5626 5737 5740 5800 5836 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10200 10242 10245 10374 10416 10479 10671 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15324 15408 15414 15435 15492 15555 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 20023 20485 22009 25066 25804 28144 30783 30834 30867 30894 30921 30945 32708 32819 34717 36642 36669 TCL: Waters to push Down: 4459 4522 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5803 5809 9855 9867 9906 9909 9912 9936 9972 10002 10011 10065 10188 10239 10350 10455 10509 10560 10563 10587 10722 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15327 15396 15486 15489 15513 15522 15552 15612 15615 15702 15711 15777 15849 15867 15948 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19168 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19813 19900 19933 24142 24979 25423 26293 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32894 34603 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 26600 PRESSURE: 277600 -80.0114 -112.668 -245.929 131.605 195.091 154.453 -236.807 107.87 328.174 GPRESSURE: 277600 -19.679 -81.2966 -242.458 104.834 302.059 184.651 -298.323 164.96 275.036 PRESSAVG: 277600 -55.6511 38.7986 46.6052 120.733 -25.6315 164.125 20.0278 66.7173 -5.20297 GPRESSAVG: 277600 -45.5949 55.7735 45.1045 120.574 -29.0284 160.317 20.3309 62.3133 -7.51887 ENERGY: 277600 2699.2589 12046.5858 6233.9816 267.2379 -122001.4745 2094.3259 734.2977 0.0000 30684.6947 -67241.0919 298.8030 -67027.5549 -67025.3959 298.5744 147.7512 185.8055 469662.3612 -28.8285 -27.3807 PRESSURE: 277650 -129.016 -449.434 -234.944 -113.43 161.415 122.901 -396.922 193.352 -597.937 GPRESSURE: 277650 -144.802 -516.309 -217.236 -155.932 198.911 71.8148 -476.255 297.872 -518.487 PRESSAVG: 277650 52.8791 -313.345 -44.9494 49.0193 77.4271 235.12 -104.395 248.316 -26.7951 GPRESSAVG: 277650 48.3656 -330.966 -42.6986 55.0439 82.3631 239.176 -107.703 252.13 -24.5292 ENERGY: 277650 2756.6062 11920.8522 6236.4641 235.5800 -122162.1487 2120.2268 708.0464 0.0000 30770.9403 -67413.4327 299.6428 -67201.6908 -67194.1948 299.4445 -188.5129 -154.7924 469312.7609 34.5037 35.3999 TCL: membrane dimensions at step 26700: {16.6338039626 -15.7416361838} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4540 4549 4564 4573 4594 4636 4642 4648 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 4972 5023 5080 5170 5173 5218 5230 5275 5284 5407 5422 5485 5491 5611 5626 5737 5740 5800 5905 5968 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10200 10245 10275 10374 10416 10431 10479 10671 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15291 15324 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 20023 21124 22009 23035 25066 25804 28144 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4522 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5758 5803 5809 9855 9867 9906 9909 9912 9936 9972 10002 10011 10065 10188 10239 10350 10455 10482 10509 10560 10563 10587 10698 10722 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15396 15486 15489 15513 15522 15552 15612 15615 15702 15777 15825 15849 15867 15948 15984 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19168 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19813 19900 19933 24142 24979 26293 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 26700 PRESSURE: 277700 -432.891 -106.886 87.9229 -134.724 -443.401 -241.499 -114.418 246.684 -212.11 GPRESSURE: 277700 -352.054 -14.1932 145.726 -271.539 -391.64 -248.461 -52.7151 140.662 -304.026 PRESSAVG: 277700 -23.3164 -258.69 -22.8462 -66.9075 -46.1337 -69.3802 -230.569 231.193 -2.29074 GPRESSAVG: 277700 -22.3932 -255.734 -23.206 -73.6534 -48.6537 -64.3337 -219.847 229.658 -3.01941 ENERGY: 277700 2784.4663 12041.5355 6299.1349 247.4623 -121903.2433 1931.4397 729.2249 0.0000 30543.8333 -67326.1464 297.4313 -67114.7030 -67105.1802 299.3547 -362.8008 -349.2399 469238.9388 -23.9136 -24.6887 PRESSURE: 277750 -457.649 -30.7182 -256.899 -456.289 117.346 62.9954 -136.313 218.777 -33.8737 GPRESSURE: 277750 -382.457 1.83156 -266.242 -225.388 162.304 119.164 -90.7799 242.303 -75.2123 PRESSAVG: 277750 32.1094 15.7855 -113.538 -274.994 26.8507 -96.6058 -147.151 269.694 20.8663 GPRESSAVG: 277750 38.8553 22.232 -115.852 -269.558 20.601 -107.109 -153.017 277.441 21.5312 ENERGY: 277750 2760.2220 11998.2626 6268.2366 248.5142 -122055.0377 2088.5439 728.7370 0.0000 30685.4762 -67277.0452 298.8106 -67059.0147 -67072.8706 298.9458 -124.7253 -98.4552 469255.7895 26.6088 26.9958 TCL: membrane dimensions at step 26800: {16.6605472779 -15.7625089809} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 4972 5020 5023 5080 5173 5284 5329 5407 5422 5485 5491 5611 5626 5737 5740 5800 5836 5905 5968 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10245 10374 10416 10431 10671 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15060 15120 15132 15165 15267 15324 15372 15408 15414 15435 15492 15555 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19360 19390 20023 21124 22009 25066 30783 30834 30867 30894 30921 30945 32708 32819 34717 36642 36669 TCL: Waters to push Down: 4444 4522 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5758 5803 5809 9855 9867 9906 9909 9912 9936 9972 10011 10065 10188 10239 10287 10350 10455 10509 10560 10563 10698 10722 10860 10920 14886 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15249 15282 15288 15396 15486 15489 15513 15522 15552 15615 15702 15849 15867 15948 15984 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19813 19900 19933 24142 24979 25423 26293 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 26800 PRESSURE: 277800 364.811 41.8421 108.439 -238.142 -391.602 21.1012 27.331 -86.4259 -472.271 GPRESSURE: 277800 412.778 -32.5653 320.753 -287.636 -392.641 -100.217 -3.98238 -89.7827 -449.275 PRESSAVG: 277800 3.51572 210.552 -29.3425 -138.946 31.0705 57.6617 -39.1114 66.8082 72.6688 GPRESSAVG: 277800 -0.258192 207.963 -34.3348 -140.148 38.694 53.1048 -33.4098 52.1623 66.4707 ENERGY: 277800 2771.0860 11834.3533 6253.9945 247.9760 -122191.2723 2120.5711 729.7895 0.0000 30903.0291 -67330.4729 300.9291 -67119.5432 -67105.9151 298.9949 -166.3540 -143.0460 469246.5880 35.7517 34.9688 PRESSURE: 277850 142.705 -49.6383 -159.048 64.4563 209.349 30.3476 -241.407 -428.265 330.012 GPRESSURE: 277850 155.391 -64.5092 -128.31 147.594 269.673 136.768 -22.1045 -475.881 364.967 PRESSAVG: 277850 57.8848 52.5194 24.9323 -42.2172 20.8903 249.911 -58.5095 -69.3261 37.6416 GPRESSAVG: 277850 59.4637 57.913 38.4173 -40.1027 22.0515 256.146 -62.0875 -69.218 41.202 ENERGY: 277850 2765.2923 11974.5328 6335.0977 252.0286 -122210.4489 2149.4306 719.5644 0.0000 30734.6184 -67279.8841 299.2891 -67064.6143 -67067.3777 299.4567 227.3555 263.3435 468237.0300 38.8056 40.9057 TCL: membrane dimensions at step 26900: {16.6646595989 -15.7568854264} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 4972 5020 5080 5173 5284 5329 5422 5485 5491 5611 5626 5737 5740 5800 5836 5905 5908 5968 6061 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10245 10374 10416 10431 10479 10671 10737 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15060 15120 15132 15165 15267 15291 15324 15372 15408 15414 15435 15492 15555 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19525 20002 20023 20485 21124 22009 23035 23800 25066 30783 30834 30867 30894 30921 30945 32708 32792 32819 34717 36669 TCL: Waters to push Down: 4459 4522 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5758 5803 5809 9855 9867 9906 9909 9912 9936 9972 10011 10065 10188 10239 10341 10350 10455 10509 10560 10563 10698 10722 10860 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15102 15177 15180 15249 15282 15288 15396 15486 15489 15513 15522 15552 15612 15615 15702 15711 15825 15867 15948 15984 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19813 19900 19933 24142 24979 25423 25456 26293 26653 26722 27346 27598 27850 30792 30876 30882 32801 32894 34603 34726 34732 34762 34819 36657 39331 39532 39802 43252 TCL: Reassign waters to push at step: 26900 PRESSURE: 277900 -52.4274 -76.2717 80.4446 87.9118 -117.793 216.177 181.63 -47.5097 50.6867 GPRESSURE: 277900 126.839 -35.5417 0.0485974 124.292 -139.623 134.532 208.064 68.7218 -44.4043 PRESSAVG: 277900 17.7597 -35.7049 -67.188 137.015 -66.4268 295.298 -43.0944 -96.6411 7.18543 GPRESSAVG: 277900 17.8453 -39.797 -84.2813 144.828 -73.3938 295.216 -33.4519 -94.7048 1.74372 ENERGY: 277900 2773.1902 11989.8035 6283.1680 243.9450 -122258.4803 2268.1940 714.0312 0.0000 30700.6510 -67285.4974 298.9583 -67069.3636 -67075.6358 298.8274 -39.8447 -19.0627 469224.5970 -13.8272 -17.9349 PRESSURE: 277950 38.2254 -84.0749 -199.251 -236.624 31.3849 66.6107 29.2841 94.2199 -719.245 GPRESSURE: 277950 127.583 -150.397 -175.842 -140.987 93.6366 -161.032 -13.4959 360.597 -723.434 PRESSAVG: 277950 -44.9188 -41.261 -126.745 -11.0054 56.7154 125.57 52.3775 6.77209 -115.88 GPRESSAVG: 277950 -42.8427 -33.7338 -122.504 -13.505 57.5979 125.722 46.5105 8.65135 -120.973 ENERGY: 277950 2717.8877 11888.6563 6285.9191 255.3452 -122137.8283 2178.2676 716.3787 0.0000 30738.3632 -67357.0105 299.3256 -67147.2637 -67130.3413 298.8688 -216.5447 -167.4048 470254.2809 -34.6945 -35.4059 TCL: membrane dimensions at step 27000: {16.6695855231 -15.7279433057} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4540 4549 4564 4573 4594 4633 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 4972 5080 5173 5284 5329 5407 5422 5485 5491 5611 5626 5737 5740 5800 5836 5905 5908 5968 6061 9849 9852 9882 9888 9918 10035 10041 10062 10077 10200 10245 10374 10416 10671 10797 11115 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15060 15120 15132 15165 15267 15291 15324 15372 15408 15414 15435 15492 15555 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 20002 20023 20485 22009 23035 25066 25804 30783 30834 30867 30894 30921 30945 32708 32819 34717 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5758 5803 5875 9855 9867 9906 9909 9912 9936 9972 10011 10065 10113 10188 10239 10350 10455 10482 10509 10545 10563 10698 10722 10860 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15249 15282 15288 15396 15486 15489 15513 15522 15552 15615 15702 15777 15825 15849 15867 15948 15984 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19168 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19813 19900 19933 24142 24979 25423 26293 26653 26722 27346 27598 27850 30792 30876 30882 32801 32855 32894 34603 34726 34732 34762 34819 36657 39331 39532 39802 TCL: Reassign waters to push at step: 27000 WRITING COORDINATES TO DCD FILE AT STEP 278000 WRITING COORDINATES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 278000 -177.929 278.237 132.415 -46.7716 -204.375 231.615 180.26 354.395 233.051 GPRESSURE: 278000 -131.174 360.648 176.223 -57.7936 -126.9 45.7815 230.039 486.5 214.822 PRESSAVG: 278000 41.5139 108.18 -143.409 -160.141 26.8719 234.629 17.3319 329.509 -6.59489 GPRESSAVG: 278000 46.6533 96.0159 -143.719 -163.582 22.3075 227.483 17.859 330.692 -7.22872 TIMING: 278000 CPU: 773.818, 0.0277637/step Wall: 773.818, 0.0277637/step, 1.72752 hours remaining, 87912 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 278000 2711.5937 11909.4366 6294.7424 254.3164 -121897.3846 1945.9349 697.9428 0.0000 30776.2009 -67307.2168 299.6940 -67097.3668 -67081.0146 299.4553 -49.7512 -14.4171 470069.1034 20.5970 20.5774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 278000 PRESSURE: 278050 -280.924 -348.899 113.66 -347.919 -5.999 -183.058 -271.152 110.837 -698.264 GPRESSURE: 278050 -238.582 -241.666 110.881 -363.583 -5.78814 -179.704 -326.372 5.96247 -684.374 PRESSAVG: 278050 56.2532 40.2459 200.556 -120.229 -61.2573 -158.021 -36.728 42.1198 59.5337 GPRESSAVG: 278050 54.9834 47.7939 204.168 -119.321 -59.9791 -152.842 -33.2228 49.297 64.6271 ENERGY: 278050 2817.8938 12015.0656 6318.5815 257.8771 -122154.0881 2200.1801 720.6140 0.0000 30573.5736 -67250.3024 297.7209 -67033.0431 -67046.1810 298.3423 -328.3959 -309.5811 470615.1382 18.1765 19.8772 TCL: membrane dimensions at step 27100: {16.6736515459 -15.7320360925} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5020 5080 5173 5230 5284 5329 5422 5485 5491 5611 5626 5737 5740 5800 5836 5905 5968 6061 9852 9882 9888 9918 10035 10041 10047 10062 10200 10245 10374 10416 10431 10671 10737 10797 10851 14871 14880 14895 14925 14928 14958 15027 15030 15042 15054 15060 15120 15132 15165 15267 15291 15324 15372 15408 15414 15435 15492 15555 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19360 20002 20023 20485 21124 22009 23035 25066 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36669 TCL: Waters to push Down: 4432 4459 4522 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5758 5803 5809 9855 9867 9906 9909 9912 9936 9972 10011 10113 10188 10239 10350 10455 10509 10563 10587 10722 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15102 15177 15180 15249 15282 15288 15396 15486 15489 15513 15522 15552 15615 15702 15744 15777 15825 15849 15867 15948 15984 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19714 19759 19798 19813 19900 19933 20722 24142 24979 25423 26293 26653 26722 27346 27598 27850 30792 30813 30876 30882 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 39532 39802 TCL: Reassign waters to push at step: 27100 PRESSURE: 278100 -36.5344 173.356 -220.593 314.784 163.64 3.22034 -306.459 -270.348 -225.783 GPRESSURE: 278100 143.047 168.515 -186.255 314.72 32.869 132.826 -354.89 -181.006 -173.706 PRESSAVG: 278100 49.3497 -17.9489 220.434 63.0101 50.0748 -37.545 -67.6781 16.8602 -67.3316 GPRESSAVG: 278100 52.843 -11.4512 218.651 56.7936 50.2797 -30.8325 -78.2009 10.4656 -71.1146 ENERGY: 278100 2825.2203 12061.1399 6266.4366 264.2358 -122123.1525 2150.0577 713.6712 0.0000 30668.0611 -67174.3299 298.6410 -66958.6577 -66966.5991 298.7246 -32.8925 0.7365 470462.8677 10.6976 10.6694 PRESSURE: 278150 -291.72 -135.532 -293.79 56.465 -4.62456 371.264 -162.262 -30.6649 -23.3163 GPRESSURE: 278150 -200.324 -146.217 -349.741 22.986 6.79121 363.588 -186.552 112.465 -31.9621 PRESSAVG: 278150 -53.7688 -37.9313 -4.96163 146.02 -95.6587 425.807 56.0582 27.7746 62.0517 GPRESSAVG: 278150 -58.5332 -39.081 -11.8857 155.076 -95.2642 430.144 61.4862 24.784 63.6943 ENERGY: 278150 2762.0742 12043.4994 6317.8479 265.0924 -121985.5932 2115.1139 708.6212 0.0000 30671.7379 -67101.6063 298.6768 -66887.0588 -66886.9280 299.7157 -106.5537 -75.1649 470476.6367 -29.1252 -30.0344 TCL: membrane dimensions at step 27200: {16.7029633807 -15.7100301969} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 4927 5023 5173 5230 5284 5329 5422 5485 5491 5611 5626 5737 5740 5800 5836 5905 5968 6037 6055 6061 9852 9882 9888 9918 10035 10041 10047 10062 10200 10245 10374 10416 10671 10737 10797 14871 14880 14895 14904 14925 14928 14958 15024 15027 15030 15042 15054 15060 15120 15132 15165 15267 15291 15324 15372 15408 15414 15435 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 20002 20023 21124 22009 23800 25066 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5803 5809 9855 9867 9906 9909 9912 9936 9972 10011 10113 10188 10239 10341 10350 10455 10509 10560 10563 10722 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15102 15177 15180 15186 15249 15282 15288 15396 15486 15489 15513 15522 15552 15612 15615 15702 15744 15825 15867 15948 15984 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19714 19759 19798 19813 19900 19933 24142 24979 25423 25456 26293 26653 26722 27346 27598 27850 30792 30876 30882 32801 32894 34603 34726 34732 34762 34819 36657 39532 39802 TCL: Reassign waters to push at step: 27200 PRESSURE: 278200 389.456 -61.4724 -571.734 -199.973 -145.518 163.865 -738.497 33.1881 -501.709 GPRESSURE: 278200 333.574 -180.611 -480.002 12.6835 -127.812 153.332 -676.406 9.40328 -422.215 PRESSAVG: 278200 52.8132 -40.5301 -206.857 -19.0247 81.7602 320.41 -243.667 33.288 -23.8126 GPRESSAVG: 278200 47.762 -48.4598 -194.635 -23.2308 87.9629 317.352 -255.947 35.939 -25.0199 ENERGY: 278200 2732.9625 12068.8440 6368.1365 272.3072 -121901.6042 2049.2687 702.1860 0.0000 30585.6253 -67122.2740 297.8382 -66906.4278 -66908.6348 298.6715 -85.9235 -72.1509 470064.4335 36.9203 36.9016 PRESSURE: 278250 176.25 -63.2737 -21.8061 -110.304 39.9973 -261.897 -90.3656 -65.487 -289.014 GPRESSURE: 278250 316.167 101.622 0.0931506 -33.488 25.12 -177.934 -106.976 -115.407 -349.806 PRESSAVG: 278250 23.5455 -78.3626 -168.559 -175.949 3.85185 2.89916 -304.196 69.0241 31.9562 GPRESSAVG: 278250 23.5283 -79.9343 -172.117 -171.143 5.60092 8.40601 -300.561 57.0077 34.3456 ENERGY: 278250 2756.6156 12030.2708 6307.7286 236.1700 -122070.0380 2182.3950 697.1308 0.0000 30763.9568 -67095.7704 299.5748 -66880.1792 -66877.8068 299.6194 -24.2557 -2.8399 470221.9451 19.7845 21.1583 TCL: membrane dimensions at step 27300: {16.6778032104 -15.6887341551} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5173 5230 5284 5329 5407 5422 5485 5491 5611 5626 5737 5740 5800 5836 5905 5908 5968 6061 9852 9882 9888 9918 10035 10041 10047 10062 10200 10374 10416 10431 10671 10797 14871 14880 14895 14925 14928 14958 15027 15030 15042 15054 15060 15120 15132 15165 15267 15291 15324 15372 15384 15408 15414 15435 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 20002 20485 21124 22009 23035 25066 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4432 4528 4552 4585 4651 4654 4717 4819 4855 4897 4909 4921 4957 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5803 9855 9867 9906 9909 9912 9936 9972 10011 10188 10239 10341 10350 10455 10461 10509 10560 10563 10680 10698 10722 10917 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15102 15177 15180 15186 15249 15282 15288 15396 15486 15489 15513 15522 15552 15612 15615 15678 15702 15825 15849 15867 15948 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19714 19759 19798 19813 19900 19933 24142 24979 25456 26293 26653 26722 27346 27850 30792 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 27300 PRESSURE: 278300 -506.803 -45.2237 -31.7245 -83.4441 -113.607 -123.928 218.907 178.247 -272.614 GPRESSURE: 278300 -443.89 -8.5992 -91.1932 -111.638 -31.9906 -160.428 229.248 250.449 -313.853 PRESSAVG: 278300 -34.1779 10.0658 -90.7087 20.6701 -76.9869 -221.338 22.7167 61.8893 -4.44289 GPRESSAVG: 278300 -22.7424 14.4544 -99.9642 17.4224 -75.6411 -223.637 27.6887 75.366 -13.9979 ENERGY: 278300 2817.5992 12009.4437 6246.2571 253.7359 -122038.2238 2064.6583 723.8958 0.0000 30885.8770 -67036.7568 300.7620 -66818.5361 -66825.6012 300.3024 -297.6749 -263.2446 469868.0759 -38.5359 -37.4605 PRESSURE: 278350 201.107 154.996 -204.009 -24.4868 418.535 18.2915 150.153 248.102 -218.804 GPRESSURE: 278350 265.79 8.65965 -288.062 -114.995 438.643 -54.5385 133.845 33.1168 -250.507 PRESSAVG: 278350 -6.79695 163.471 -279.483 15.1748 -9.19664 -182.432 55.094 99.5704 -27.7492 GPRESSAVG: 278350 -15.3973 158.436 -271.001 11.8394 -7.27627 -189.768 59.4625 93.9791 -23.6788 ENERGY: 278350 2755.8126 11961.3835 6306.1316 242.8940 -122078.7703 2245.7048 722.8024 0.0000 30706.9230 -67137.1184 299.0194 -66921.3038 -66919.9963 299.8280 133.6129 151.3086 469051.1187 -14.5809 -15.4508 TCL: membrane dimensions at step 27400: {16.65149619 -15.6618536839} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5020 5173 5230 5284 5329 5407 5422 5485 5491 5611 5626 5737 5740 5800 5905 5908 5968 6061 9852 9882 9888 9918 10035 10041 10047 10062 10200 10245 10293 10374 10416 10431 10671 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15291 15324 15372 15408 15414 15435 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19525 20002 20023 20485 21124 22009 23035 25066 30783 30834 30867 30894 30921 30945 32708 32819 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4522 4528 4585 4651 4654 4717 4738 4819 4855 4897 4909 4921 4966 5068 5107 5194 5200 5224 5254 5395 5434 5548 5632 5686 5803 5809 9855 9867 9906 9909 9912 9936 9972 10011 10188 10239 10341 10350 10455 10461 10509 10560 10563 10680 10698 10722 10917 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15396 15486 15489 15513 15522 15552 15612 15615 15702 15744 15777 15825 15867 15948 15984 16083 18958 18982 19021 19060 19099 19138 19141 19147 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19714 19759 19798 19900 19933 24142 24979 25456 26293 26653 26722 27346 27850 30792 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 27400 PRESSURE: 278400 -236.364 -170.53 -178.06 -195.559 77.8884 -18.0831 -149.342 -60.619 214.559 GPRESSURE: 278400 -168.137 -27.3443 -264.216 -103.452 80.9499 -25.3122 -81.0515 41.3898 174.746 PRESSAVG: 278400 -27.3126 74.4923 -247.575 -18.5613 -26.4139 16.6421 2.95157 165.7 -68.0642 GPRESSAVG: 278400 -27.9707 76.6246 -246.015 -8.30429 -24.1564 13.0214 1.42744 167.563 -67.331 ENERGY: 278400 2777.4667 12057.9097 6352.9941 262.8882 -122259.9224 2192.7161 721.1759 0.0000 30672.8935 -67221.8781 298.6880 -67005.0988 -67006.8348 298.8841 18.6945 29.1864 469311.2465 -40.5969 -39.8194 PRESSURE: 278450 -9.58619 235.503 411.183 361.039 -369.497 70.4079 3.47296 -100.381 216.253 GPRESSURE: 278450 -57.1233 154.339 461.269 444.163 -304.849 154.176 -68.2231 -106.434 274.266 PRESSAVG: 278450 -30.6414 -72.0886 160.041 -9.4973 56.3388 -14.3862 -57.7491 -137.803 -59.9577 GPRESSAVG: 278450 -24.2227 -72.0632 150.884 -16.2202 55.6201 3.05314 -57.98 -139.128 -66.0747 ENERGY: 278450 2721.7853 12057.6633 6302.7580 239.0820 -122545.9198 2423.6571 704.5664 0.0000 30957.8286 -67138.5790 301.4627 -66926.2993 -66912.5061 299.7935 -54.2768 -29.2354 469582.1095 -11.4201 -11.5591 TCL: membrane dimensions at step 27500: {16.6936438468 -15.6830282666} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5173 5230 5284 5407 5422 5449 5485 5491 5611 5626 5737 5740 5800 5836 5905 5908 6061 9852 9882 9888 9918 10035 10041 10047 10062 10200 10224 10242 10293 10374 10416 10431 10671 10797 14871 14880 14895 14904 14925 14928 14958 15024 15030 15042 15054 15060 15120 15132 15165 15267 15291 15324 15372 15408 15414 15435 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19525 20002 20485 21124 22009 23035 25066 25804 30783 30834 30867 30894 30921 30945 32708 32819 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4522 4528 4585 4651 4654 4717 4819 4855 4897 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5632 5803 9855 9867 9906 9909 9912 9936 9972 10011 10239 10341 10350 10455 10461 10560 10563 10680 10698 10722 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15102 15177 15180 15186 15249 15282 15288 15396 15486 15489 15513 15522 15552 15612 15702 15777 15825 15849 15867 15948 15984 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19624 19714 19759 19798 19900 19933 24142 24979 25456 26293 26653 26722 27346 27598 27850 30792 30813 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 39802 TCL: Reassign waters to push at step: 27500 PRESSURE: 278500 37.4021 19.0188 160.585 -351.727 352.531 -241.691 -316.047 -448.026 -266.71 GPRESSURE: 278500 52.5569 28.318 226.402 -234.71 346.706 -347.483 -316.402 -457.544 -185.023 PRESSAVG: 278500 1.00022 53.7986 152.438 -70.6697 36.8014 96.6837 -286.349 -180.927 -54.2582 GPRESSAVG: 278500 1.78406 58.0221 148.295 -79.1062 26.7056 77.007 -290.427 -172.469 -47.668 TIMING: 278500 CPU: 787.709, 0.0277833/step Wall: 787.709, 0.0277833/step, 1.72488 hours remaining, 87666 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 278500 2817.6663 11990.8117 6247.1120 227.7790 -122178.9437 2194.1344 706.2620 0.0000 30886.7818 -67108.3966 300.7709 -66896.1592 -66887.0242 299.7585 41.0743 71.4134 470036.3185 -5.4855 -6.3928 PRESSURE: 278550 199.756 203.522 206.19 -153.823 -219.547 35.3507 -15.0726 -83.2895 78.7322 GPRESSURE: 278550 215.133 202.903 171.929 -140.87 -206.304 55.4643 37.3398 75.605 80.371 PRESSAVG: 278550 83.6068 213.148 121.609 -195.14 -43.7751 71.1502 -253.316 -114.238 -25.1681 GPRESSAVG: 278550 81.6194 208.173 127.4 -188.951 -41.7081 85.4646 -247.97 -119.909 -33.3017 ENERGY: 278550 2806.1973 12033.9271 6297.2028 244.9396 -122266.3058 2321.1597 741.4810 0.0000 30597.7551 -67223.6432 297.9564 -67006.6743 -67012.2654 299.7282 19.6472 29.7331 469793.3735 4.8879 2.2032 TCL: membrane dimensions at step 27600: {16.6546125677 -15.6504016916} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4540 4549 4564 4573 4594 4636 4642 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5173 5230 5284 5422 5449 5485 5491 5611 5626 5737 5740 5800 5836 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10200 10242 10245 10293 10374 10416 10671 10737 10797 14871 14880 14895 14904 14925 14928 15027 15030 15042 15054 15060 15120 15132 15165 15267 15291 15324 15372 15408 15414 15435 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19300 19315 19360 20002 20485 21124 22009 23035 25066 25804 28144 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4432 4522 4528 4585 4651 4654 4717 4819 4855 4897 4909 4921 4966 5068 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5803 5809 9855 9906 9909 9912 9936 9972 10011 10188 10239 10341 10350 10455 10461 10509 10560 10563 10680 10698 10722 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15396 15486 15489 15513 15522 15552 15612 15702 15777 15825 15867 15948 15984 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19624 19714 19759 19798 19900 19933 24142 24979 25456 26293 26653 26722 27346 27598 27850 30792 30813 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 27600 PRESSURE: 278600 125.596 78.6477 -32.9222 7.43964 326.116 -258.559 208.632 -99.8263 38.1856 GPRESSURE: 278600 158.026 -22.4576 -37.0001 27.3013 313.26 -367.229 11.8024 -3.57275 37.9619 PRESSAVG: 278600 -86.8864 188.264 -92.3796 26.1473 -8.08983 -71.2583 -77.651 -65.5633 71.6298 GPRESSAVG: 278600 -88.227 173.419 -99.9665 29.2763 -12.4414 -70.1564 -86.1912 -49.5946 72.4632 ENERGY: 278600 2753.0419 12031.6171 6277.9392 258.4488 -122121.3190 2143.7846 691.3944 0.0000 30943.8674 -67021.2257 301.3267 -66806.3266 -66807.5838 299.6518 163.2992 169.7495 469516.1373 -7.7822 -9.4017 PRESSURE: 278650 310.524 -198.391 -662.014 -156.171 -156.689 220.126 -36.8239 521.71 460.542 GPRESSURE: 278650 208.895 -158.784 -563.258 -163.72 105.687 225.004 -38.2342 463.234 392.597 PRESSAVG: 278650 5.04273 29.5375 -254.58 51.6396 34.3922 -59.1009 215.926 167.087 21.3361 GPRESSAVG: 278650 5.30585 39.9723 -251.816 29.8574 40.9382 -63.7649 224.645 153.928 19.7369 ENERGY: 278650 2777.6970 12192.5299 6168.4347 237.4149 -122160.9639 2355.8070 727.3324 0.0000 30708.4396 -66993.3084 299.0342 -66777.7731 -66778.4853 299.9675 204.7921 235.7261 469269.0166 20.2570 21.9937 TCL: membrane dimensions at step 27700: {16.6301422728 -15.6618217427} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4540 4549 4564 4573 4594 4636 4642 4648 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5173 5218 5284 5329 5407 5422 5449 5485 5491 5611 5626 5737 5740 5800 5905 5908 5968 6061 9852 9882 9888 9918 10035 10041 10047 10062 10200 10242 10245 10293 10374 10416 10671 10737 10797 14871 14880 14895 14925 14928 14958 15027 15030 15042 15054 15060 15120 15132 15165 15267 15291 15324 15408 15414 15435 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 20485 21124 22009 23035 25066 25804 28144 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4522 4528 4585 4651 4654 4717 4738 4819 4855 4897 4909 4921 4966 5068 5194 5224 5254 5317 5395 5434 5548 5632 5686 5803 5809 9855 9906 9909 9912 9936 9972 10011 10239 10341 10350 10455 10461 10509 10560 10563 10587 10698 10722 10917 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15249 15282 15288 15486 15489 15513 15522 15552 15612 15702 15744 15825 15867 15948 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19624 19714 19759 19798 19900 19933 24142 24403 24979 25456 26653 26722 27346 27850 30792 30876 30882 32738 32801 34603 34726 34732 34762 34819 36567 36657 36744 39331 39802 TCL: Reassign waters to push at step: 27700 PRESSURE: 278700 -201.061 39.821 404.562 171.302 371.636 -95.8138 706.238 86.3419 -360.296 GPRESSURE: 278700 -225.113 128.028 370.701 220.953 419.161 1.16217 487.386 122.563 -271.184 PRESSAVG: 278700 9.74413 5.68336 -158.56 96.3515 15.5268 -33.2366 385.753 244.042 52.4206 GPRESSAVG: 278700 3.03109 5.27334 -162.915 105.204 19.8804 -31.9373 370.078 247.755 55.3458 ENERGY: 278700 2791.7574 12054.6602 6275.1219 235.7975 -122171.6052 2177.5358 747.7962 0.0000 30916.5323 -66972.4040 301.0606 -66755.7776 -66758.1400 299.9341 -63.2404 -25.7122 469267.6242 25.8972 26.0858 PRESSURE: 278750 -360.212 -148.838 19.4939 -123.53 155.882 -255.347 -84.4082 -130.625 58.0044 GPRESSURE: 278750 -179.284 -148.684 12.2124 -50.8567 230.897 -333.006 13.3531 -135.552 -82.6875 PRESSAVG: 278750 -144.532 21.2174 10.3222 107.141 92.4838 -95.2621 115.534 38.2754 -0.386774 GPRESSAVG: 278750 -138.814 19.484 25.529 109.879 93.6729 -96.3408 121.086 44.5195 -8.08443 ENERGY: 278750 2724.2422 12165.4615 6239.4636 255.1845 -122363.9137 2257.4036 747.1777 0.0000 31055.1089 -66919.8718 302.4100 -66707.3692 -66694.6330 300.5422 -48.7755 -10.3582 470065.5108 -17.4784 -17.7417 TCL: membrane dimensions at step 27800: {16.6485317853 -15.6707315984} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4549 4564 4573 4594 4633 4636 4642 4648 4660 4663 4669 4726 4747 4768 4840 4846 4900 4915 5173 5218 5284 5329 5422 5449 5485 5491 5533 5626 5737 5740 5800 5905 5908 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10200 10242 10275 10293 10416 10671 10797 14871 14880 14895 14925 14928 14946 15030 15042 15054 15120 15132 15165 15267 15291 15324 15408 15414 15435 15492 15507 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 20002 20485 21124 22009 23035 25804 28144 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4522 4528 4552 4585 4651 4654 4717 4819 4855 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5608 5632 5686 5803 5809 9855 9906 9909 9912 9936 9972 10011 10086 10239 10341 10350 10455 10461 10482 10509 10560 10563 10587 10680 10698 10722 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15438 15486 15489 15513 15522 15552 15612 15615 15678 15702 15867 15948 15984 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19624 19714 19759 19798 19900 19933 20722 24142 24403 24979 25423 26653 26722 27346 27850 30792 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 36744 39331 39802 TCL: Reassign waters to push at step: 27800 PRESSURE: 278800 -126.448 147.058 56.7686 9.30708 372.328 -110.454 -417.213 -6.0732 -338.564 GPRESSURE: 278800 -178.829 128.353 97.4918 -22.062 373.214 -178.656 -448.995 -58.9904 -251.482 PRESSAVG: 278800 10.7803 10.0294 171.278 -43.5261 -19.5273 -201.236 -112.777 -105.059 13.3948 GPRESSAVG: 278800 13.5993 6.90696 167 -36.0921 -23.6137 -200.981 -110.779 -113.583 14.1818 ENERGY: 278800 2750.9822 11998.6186 6242.8080 253.2836 -121913.6813 2178.3402 717.3835 0.0000 30838.6199 -66933.6453 300.3019 -66719.7450 -66712.2018 300.4847 -30.8948 -19.0321 470048.3144 1.5493 1.3891 PRESSURE: 278850 60.5921 -70.1452 207.271 -217.118 -131.331 169.353 -182.929 208.833 411.547 GPRESSURE: 278850 142.931 -115.104 273.426 -93.1835 -1.59211 215.254 -228.766 185.946 357.894 PRESSAVG: 278850 11.0516 79.6084 221.702 -34.2491 -21.9749 73.0111 -274.95 120.861 14.4849 GPRESSAVG: 278850 11.1405 71.4352 217.458 -33.083 -20.4174 72.7465 -270.78 131.05 17.0888 ENERGY: 278850 2820.4131 11999.2494 6221.2209 256.3936 -121805.2659 1973.3713 722.8030 0.0000 30880.1410 -66931.6734 300.7062 -66714.3518 -66718.0120 300.4491 113.6027 166.4109 469701.9385 1.1872 2.6039 TCL: membrane dimensions at step 27900: {16.6780490648 -15.6391942129} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4549 4564 4573 4594 4636 4642 4660 4663 4669 4675 4726 4747 4768 4840 4846 4900 4915 5173 5218 5230 5284 5329 5422 5449 5485 5491 5533 5626 5737 5740 5800 5836 5905 5968 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10200 10242 10275 10293 10374 10401 10416 10671 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15291 15324 15345 15408 15414 15492 15555 15693 15804 16110 16260 18949 18979 19018 19114 19117 19126 19132 19270 19300 19315 19390 20002 20485 21124 22009 23035 25804 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4522 4528 4552 4585 4651 4654 4717 4819 4855 4909 4921 4966 5068 5194 5200 5224 5254 5317 5395 5434 5548 5632 5686 5803 5809 9855 9861 9906 9909 9912 9936 9972 10011 10128 10188 10239 10341 10350 10455 10461 10482 10509 10560 10563 10587 10680 10698 10722 10917 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15186 15249 15288 15438 15486 15489 15513 15522 15552 15612 15702 15867 15948 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19714 19759 19798 19900 19933 24142 24403 24979 25423 25456 26653 26722 27346 27598 27850 30792 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 27900 PRESSURE: 278900 343.501 80.6784 -417.445 -221.214 -341.945 231.691 -195.007 124.648 148.086 GPRESSURE: 278900 319.593 64.6805 -332.572 -234.523 -328.102 234.169 -290.323 156.865 197.523 PRESSAVG: 278900 -37.0829 7.6285 -193.307 -230.798 14.7927 11.015 -307.368 3.36679 1.54902 GPRESSAVG: 278900 -32.8653 20.9866 -195.203 -229.278 12.4603 6.78427 -293.929 8.39081 -3.70689 ENERGY: 278900 2755.4950 12087.1646 6277.9488 269.4113 -122001.3452 2153.0098 713.7418 0.0000 30848.6259 -66895.9480 300.3993 -66677.8521 -66687.3542 300.5835 49.8807 63.0048 468988.1971 -6.9137 -8.0373 PRESSURE: 278950 -270.356 -80.5926 -119.361 -8.14256 204.801 186.92 269.793 -279.033 26.0258 GPRESSURE: 278950 -348.515 -239.787 -196.927 -55.8604 235.624 196.299 234.317 -292.896 141.191 PRESSAVG: 278950 -43.2639 104.203 -270.471 -45.9702 25.1757 376.4 93.6513 58.0478 -62.5994 GPRESSAVG: 278950 -41.1963 97.9654 -273.518 -58.7838 19.5223 375.902 82.6363 49.6869 -54.8293 ENERGY: 278950 2766.5774 12006.1014 6280.9427 260.5001 -121923.3788 2101.9879 693.1586 0.0000 31082.2366 -66731.8741 302.6742 -66518.3669 -66510.1685 301.0994 -13.1764 9.4335 469190.5140 -26.8959 -25.5011 TCL: membrane dimensions at step 28000: {16.6761056189 -15.676466924} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4549 4564 4573 4594 4636 4642 4648 4660 4669 4726 4747 4768 4840 4846 4900 4915 4972 5041 5173 5218 5230 5284 5329 5422 5449 5485 5491 5626 5737 5740 5800 5836 5905 5908 5968 6037 6061 9852 9882 9888 9918 10035 10041 10047 10062 10200 10242 10245 10275 10293 10374 10416 10527 10575 10671 10797 14871 14880 14895 14925 14928 14946 14958 15027 15030 15042 15054 15120 15132 15165 15267 15291 15324 15372 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 19525 19540 20002 20485 21124 22009 23035 25804 27940 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5686 5803 5809 9855 9861 9867 9906 9909 9912 9936 9954 9972 10011 10188 10239 10341 10350 10455 10461 10509 10560 10563 10698 10722 10917 14886 14913 14916 14919 14931 14949 15003 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15438 15486 15489 15513 15522 15552 15612 15702 15849 15867 15948 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19624 19714 19759 19798 19900 19933 20722 24142 24403 24979 25423 25456 26293 26653 26722 27346 27598 27850 30792 30813 30876 30882 32801 32894 34603 34726 34732 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 28000 WRITING COORDINATES TO DCD FILE AT STEP 279000 WRITING COORDINATES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 279000 50.8295 -49.0702 320.496 173.206 141.608 685.643 436.076 205.421 -37.2246 GPRESSURE: 279000 76.3988 3.59852 135.927 154.955 210.918 664.921 423.3 39.553 -92.8827 PRESSAVG: 279000 -46.6788 -68.8302 -33.3592 137.957 -28.0981 299.736 206.028 -167.813 79.3476 GPRESSAVG: 279000 -55.2657 -67.357 -34.313 145.044 -20.4155 292.919 221.472 -170.211 79.7716 TIMING: 279000 CPU: 801.669, 0.0279204/step Wall: 801.669, 0.0279204/step, 1.72952 hours remaining, 87914 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 279000 2767.0414 12082.8008 6264.9300 239.7400 -121932.2088 2130.6813 708.7944 0.0000 30966.2130 -66772.0080 301.5443 -66557.5521 -66547.3917 301.4504 51.7376 64.8113 468952.4022 1.5236 1.3635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 279000 PRESSURE: 279050 -534.556 16.1566 193.043 -15.1554 134.187 -336.909 -41.9886 -118.447 -113.542 GPRESSURE: 279050 -362.945 5.88068 215.932 -2.02569 -2.6163 -359.485 -91.7554 107.023 -53.1917 PRESSAVG: 279050 -53.5782 20.8138 112.499 153.666 94.4399 101.249 67.1609 -26.6975 -28.5012 GPRESSAVG: 279050 -41.7008 15.5395 116.181 152.546 88.9405 100.967 54.6328 -22.5807 -29.8607 ENERGY: 279050 2865.4981 12143.5492 6266.0741 264.4241 -122053.4453 2253.7492 727.5455 0.0000 30806.8579 -66725.7471 299.9926 -66509.2153 -66507.2241 300.8298 -171.3040 -139.5844 469189.7118 4.1202 5.7930 TCL: membrane dimensions at step 28100: {16.6476129167 -15.6994901294} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4840 4846 4900 4915 5041 5173 5218 5230 5284 5422 5449 5485 5491 5611 5626 5737 5740 5800 5905 5968 6037 6061 9852 9882 9888 9918 10035 10041 10047 10062 10161 10200 10242 10245 10293 10338 10374 10416 10527 10671 10797 14871 14880 14895 14925 14928 14958 15024 15027 15030 15042 15054 15120 15132 15165 15267 15291 15324 15384 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19525 20485 21124 22009 23035 25804 27940 30783 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4432 4459 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5686 5803 5809 9855 9861 9867 9906 9909 9912 9936 9954 9972 10011 10086 10188 10239 10248 10341 10350 10455 10509 10560 10563 10698 10722 14886 14913 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15186 15249 15282 15288 15396 15438 15486 15489 15513 15522 15552 15702 15744 15867 15948 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19624 19714 19759 19798 19900 19933 24142 24979 25423 25456 26653 26722 27346 27598 27850 30792 30876 30882 32801 34603 34726 34732 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 28100 PRESSURE: 279100 -30.3206 213.084 237.859 -191.516 21.56 -176.995 -321.245 138.997 -127.437 GPRESSURE: 279100 -114.907 106.879 188.073 -224.767 68.7854 -250.482 -433.237 167.23 -43.5315 PRESSAVG: 279100 27.2234 56.794 274.435 -217.112 -76.223 -121.688 -146.375 161.916 -119.304 GPRESSAVG: 279100 20.4685 64.186 271.6 -234.72 -77.5621 -109.38 -144.157 153.361 -117.995 ENERGY: 279100 2736.4464 12031.5719 6231.0310 262.0980 -121770.5349 1979.3326 740.6470 0.0000 31008.9128 -66780.4951 301.9602 -66564.0879 -66560.9583 300.9215 -45.3992 -29.8843 469483.5505 -56.1011 -58.3628 PRESSURE: 279150 -26.4643 155.484 306.652 -54.79 -129.047 169.605 37.0769 154.227 129.028 GPRESSURE: 279150 -21.2123 155.855 195.481 -151.259 -162.368 264.71 -110.848 202.277 215.013 PRESSAVG: 279150 39.5249 220.535 184.83 -159.986 25.477 5.70502 -281.521 148.245 75.9173 GPRESSAVG: 279150 29.1805 215.529 179.819 -156.06 29.6647 -4.47222 -291.999 144.847 74.3437 ENERGY: 279150 2782.5071 12146.1969 6336.8001 248.8927 -121838.5263 1947.2329 738.9056 0.0000 30785.7212 -66852.2699 299.7867 -66634.2093 -66637.9272 300.4966 -8.8279 10.4775 469079.0336 46.9730 44.3963 TCL: membrane dimensions at step 28200: {16.6677014426 -15.6882296489} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4534 4540 4549 4564 4573 4594 4636 4642 4660 4669 4675 4687 4726 4747 4768 4840 4846 4900 4915 5041 5173 5218 5230 5284 5329 5422 5449 5485 5491 5611 5626 5737 5740 5800 5836 5905 5968 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10200 10242 10245 10293 10338 10374 10416 10671 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 20002 21124 22009 23035 25804 30783 30867 30894 30921 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4432 4459 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4966 5068 5194 5200 5224 5254 5317 5395 5434 5548 5686 5809 9855 9906 9909 9912 9936 9972 10011 10086 10128 10188 10239 10341 10350 10455 10509 10560 10563 10698 10722 10920 14886 14913 14919 14931 14949 14973 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15438 15486 15489 15513 15522 15552 15702 15711 15867 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19624 19714 19759 19900 19933 24142 24979 25423 26653 26722 27346 27598 27850 30792 30876 30882 32801 32894 34603 34726 34732 34762 34819 36567 36615 36657 39331 39802 TCL: Reassign waters to push at step: 28200 PRESSURE: 279200 122.525 -196.744 -133.235 -280.744 -61.9577 149.679 28.0232 -122.271 -46.065 GPRESSURE: 279200 246.986 -150.113 -110.833 -258.952 -23.661 102.478 159.595 -91.6181 -121.806 PRESSAVG: 279200 80.1082 130.641 90.5298 50.2159 -25.9905 87.2796 98.2821 -82.1731 -32.1115 GPRESSAVG: 279200 89.0811 132.952 86.067 58.3653 -36.5803 91.0039 98.9099 -88.393 -36.7827 ENERGY: 279200 2770.7082 12098.4598 6301.8680 254.3525 -121905.3793 2002.0288 719.5512 0.0000 30932.2191 -66826.1917 301.2133 -66613.2043 -66598.9744 301.0478 4.8339 33.8397 469275.5751 7.3354 5.2394 PRESSURE: 279250 283.786 -16.5911 -99.3702 4.08537 157.405 162.38 -9.05019 -111.703 -790.287 GPRESSURE: 279250 229.618 -83.9086 -74.6581 117.341 246.801 -74.3549 86.7268 31.2449 -743.366 PRESSAVG: 279250 -8.48103 31.6777 -104.274 -19.0628 77.3747 125.337 74.2307 -218.22 16.8104 GPRESSAVG: 279250 -20.6531 34.2004 -94.3707 -16.8809 85.8572 128.459 74.8643 -201.7 16.6658 ENERGY: 279250 2786.3028 12054.6592 6282.4799 237.2520 -122143.2164 2177.3117 709.2627 0.0000 30796.7449 -67099.2031 299.8941 -66882.0924 -66882.4926 300.3456 -116.3654 -88.9824 468690.2949 28.5680 27.2900 TCL: membrane dimensions at step 28300: {16.6739135178 -15.6665814056} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4534 4540 4549 4564 4573 4594 4636 4642 4660 4669 4675 4687 4726 4747 4768 4840 4846 4900 4915 5041 5173 5218 5230 5284 5329 5422 5449 5485 5491 5611 5626 5737 5740 5800 5836 5905 6061 9849 9852 9882 9888 9918 10035 10041 10047 10056 10062 10200 10242 10245 10293 10338 10374 10416 10671 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 21124 22009 23035 25804 27940 30783 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4432 4459 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5686 5803 5809 9855 9906 9909 9912 9936 9972 10011 10086 10188 10239 10341 10350 10509 10518 10560 10563 10698 10722 10917 10920 14886 14913 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15186 15249 15282 15288 15396 15438 15486 15489 15513 15522 15552 15612 15702 15867 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19168 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19624 19759 19798 19900 19933 20722 24142 24979 25423 25456 26653 26722 27346 27850 30792 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36567 36615 36657 39331 39802 TCL: Reassign waters to push at step: 28300 PRESSURE: 279300 -259.969 241.789 -84.1491 151.646 203.118 401.5 -177.485 458.155 348.042 GPRESSURE: 279300 -235.659 187.125 -79.1759 68.3661 301.027 162.033 -143.23 438.211 292.433 PRESSAVG: 279300 -62.0475 58.3972 -28.1096 67.0512 8.7785 225.725 -20.8789 114.473 64.7973 GPRESSAVG: 279300 -53.6638 52.473 -44.1021 81.6038 8.48281 221.709 -13.1993 101.869 63.9965 ENERGY: 279300 2693.6178 12039.5700 6261.9887 253.4629 -122240.8554 2239.1350 737.9045 0.0000 30956.5338 -67058.6428 301.4501 -66847.1140 -66829.2653 299.4981 97.0635 119.2671 468807.1245 3.8428 6.2718 PRESSURE: 279350 507.53 237.561 134.591 -59.3067 -52.5188 -265.536 -130.697 225.397 172.016 GPRESSURE: 279350 456.248 124.25 210.517 -116.208 18.5637 -285.024 -65.2632 165.717 230.51 PRESSAVG: 279350 109.035 253.768 115.179 35.5947 0.691767 -230.295 -92.6552 105.244 21.6823 GPRESSAVG: 279350 107.645 261.546 129.845 18.4893 3.66209 -233.467 -92.5157 105.976 15.9666 ENERGY: 279350 2800.4066 11892.0434 6275.3199 265.5060 -122178.2918 2204.0211 764.2309 0.0000 30870.6451 -67106.1188 300.6137 -66892.9719 -66884.6649 299.4837 209.0090 235.1073 468608.5761 43.8031 42.4246 LDB: TIME 821.74 LOAD: AVG 2.56692 MAX 2.71108 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.687962 LDB: TIME 821.741 LOAD: AVG 2.56692 MAX 2.61818 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.687962 TCL: membrane dimensions at step 28400: {16.6505668279 -15.7221667359} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4540 4549 4564 4573 4594 4636 4642 4660 4669 4675 4687 4726 4747 4768 4840 4846 4900 4915 5173 5218 5230 5284 5329 5422 5449 5485 5491 5533 5611 5737 5740 5800 5836 5905 5908 6037 6061 9852 9882 9888 9918 10035 10041 10047 10062 10200 10245 10293 10338 10416 10575 10671 10737 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15324 15408 15414 15435 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 19390 20485 21124 22009 23035 25804 27940 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4552 4585 4651 4654 4717 4819 4855 4897 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5686 5803 5809 9855 9861 9867 9906 9909 9912 9936 9972 10011 10086 10239 10341 10350 10509 10560 10563 10698 10722 10917 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15087 15177 15180 15186 15249 15282 15288 15438 15486 15489 15513 15522 15552 15612 15702 15867 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19624 19759 19900 19933 20722 24142 24403 24979 25423 25456 26293 26653 26722 27346 27598 27850 30792 30813 30876 30882 30897 32738 32801 32894 34603 34726 34732 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 28400 PRESSURE: 279400 75.7119 -112.048 363.215 -204.872 45.3046 -424.166 144.123 214.119 876.36 GPRESSURE: 279400 118.027 -34.7162 343.588 -238.058 81.7087 -312.471 229.953 193.415 905.136 PRESSAVG: 279400 39.5195 241.82 102.77 6.06637 14.2287 -439.578 -191.72 134.703 -31.2307 GPRESSAVG: 279400 37.8959 237.566 90.2821 6.20445 6.89049 -428.366 -202.259 137.897 -24.333 ENERGY: 279400 2738.5384 12036.8707 6295.7873 236.8032 -121872.5826 2109.9903 724.2997 0.0000 30666.9348 -67063.3583 298.6300 -66846.3879 -66852.1289 300.0546 332.4589 368.2905 469764.6024 7.5058 6.8178 PRESSURE: 279450 -199.423 -458.115 -743.887 -225.257 321.174 52.9272 -422.431 168.696 -47.9528 GPRESSURE: 279450 -115.797 -453.642 -709.46 -318.737 200.07 -81.4758 -407.648 90.1822 57.7921 PRESSAVG: 279450 57.9387 -117.78 -213.909 -49.3927 53.3908 -338.439 -188.293 72.1885 -35.5952 GPRESSAVG: 279450 56.9688 -114.648 -198.613 -38.0147 54.0061 -351.996 -195.894 78.2156 -30.794 ENERGY: 279450 2785.4531 12092.8899 6233.2599 247.5868 -122020.8213 2188.7834 717.2548 0.0000 30743.2169 -67012.3765 299.3728 -66795.2531 -66798.4639 299.6227 24.5993 47.3552 469408.5467 25.2448 26.7269 TCL: membrane dimensions at step 28500: {16.6367491319 -15.759585498} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4540 4549 4564 4573 4594 4636 4642 4660 4669 4687 4726 4747 4768 4840 4846 4900 4915 5173 5218 5230 5284 5329 5422 5449 5485 5491 5533 5611 5626 5737 5740 5800 5905 6037 6055 6061 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10245 10293 10338 10374 10416 10575 10671 10797 11115 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15291 15324 15384 15408 15414 15435 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19360 20485 21124 22009 23035 23800 25804 27940 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4819 4855 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5686 5803 5809 9855 9867 9906 9909 9912 9936 9972 10011 10065 10086 10128 10239 10248 10341 10350 10509 10545 10560 10698 10722 10920 14886 14913 14916 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15249 15282 15288 15396 15438 15486 15489 15513 15522 15552 15612 15702 15744 15867 15984 16074 16077 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19594 19624 19714 19759 19900 19933 20722 24142 24403 24979 25423 25456 26293 26653 26722 27346 27598 27850 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 34819 36657 39331 39802 TCL: Reassign waters to push at step: 28500 PRESSURE: 279500 29.3448 -408.43 -247.592 -165.453 -406.228 170.273 -197.997 -79.4236 -509.5 GPRESSURE: 279500 64.0381 -485.733 -171.775 -111.071 -406.023 231.983 -383.542 -64.9029 -465.566 PRESSAVG: 279500 -34.1619 -272.305 -408.964 -16.642 6.19011 -60.5203 -150.331 -92.6476 -6.50616 GPRESSAVG: 279500 -30.5933 -282.542 -420.626 -23.7675 14.2202 -54.7057 -147.091 -91.4043 -12.3437 TIMING: 279500 CPU: 815.596, 0.0278531/step Wall: 815.596, 0.0278531/step, 1.72148 hours remaining, 87627 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 279500 2850.8207 12125.5573 6215.1440 249.4280 -122105.7261 2143.7785 726.4894 0.0000 30800.8312 -66993.6770 299.9339 -66777.9787 -66774.9001 299.9881 -295.4611 -269.1834 469736.5103 -11.4926 -9.5723 PRESSURE: 279550 195.623 -76.5051 -181.4 -15.0578 -284.962 409.374 -178.449 -68.2995 148.083 GPRESSURE: 279550 145.056 -10.3968 -110.913 -43.6556 -228.047 456.872 -81.7824 -54.3861 211.379 PRESSAVG: 279550 84.674 -188.184 -54.217 -25.9034 20.0729 318.737 -75.6286 -72.5144 -20.2998 GPRESSAVG: 279550 76.3329 -186.018 -48.2143 -16.2636 10.2645 313.624 -72.0741 -77.1236 -12.0054 ENERGY: 279550 2787.6953 12141.1420 6253.2240 240.5564 -122192.0782 2235.6339 722.8471 0.0000 30723.9702 -67087.0094 299.1854 -66870.2921 -66866.7379 300.4970 19.5812 42.7961 469533.4409 28.1490 24.8640 TCL: membrane dimensions at step 28600: {16.6271484845 -15.7090598666} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4534 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4840 4846 4900 4915 5173 5218 5230 5284 5422 5449 5485 5491 5611 5737 5740 5800 5905 6055 6061 9852 9882 9888 9918 9942 10035 10041 10047 10062 10200 10242 10245 10293 10338 10374 10416 10575 10671 10797 11115 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15165 15267 15324 15384 15408 15414 15435 15492 15507 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19270 19300 19315 19360 19390 20023 20485 21124 22009 23035 25804 27940 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4819 4855 4909 4921 4966 5068 5107 5200 5224 5254 5317 5395 5434 5548 5686 5803 5809 5875 9855 9861 9867 9906 9909 9912 9936 9972 10011 10065 10086 10239 10248 10341 10350 10467 10509 10560 10563 10698 10722 10920 14886 14913 14919 14931 14949 14973 15039 15063 15066 15078 15177 15180 15249 15282 15288 15486 15489 15513 15522 15552 15702 15849 15867 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19594 19624 19714 19759 19798 19900 19933 24142 24250 24979 25456 26293 26653 26722 27346 27850 30792 30813 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 28600 PRESSURE: 279600 448.682 266.633 36.6054 42.1085 -25.3787 47.7703 -168.24 -198.82 -125.727 GPRESSURE: 279600 464.924 462.758 6.85081 148.981 36.1315 51.5986 -230.694 -264.89 -116.953 PRESSAVG: 279600 -92.1423 55.46 160.6 -22.2449 -57.4837 270.473 43.1131 -107.99 9.27311 GPRESSAVG: 279600 -96.535 58.1535 175.27 -16.8969 -47.2609 273.406 40.0665 -91.2746 -2.14432 ENERGY: 279600 2716.6594 12091.4182 6277.3349 259.5746 -121828.2924 1961.6378 728.0077 0.0000 30753.8904 -67039.7693 299.4768 -66823.1558 -66821.5927 300.6204 99.1920 128.0341 469109.3000 -46.7843 -48.6467 PRESSURE: 279650 -32.2349 383.75 292.331 219.694 -102.626 141.361 -91.256 79.5704 102.019 GPRESSURE: 279650 110.709 310.058 152.953 91.5456 -158.472 201.574 -126.484 11.792 145.501 PRESSAVG: 279650 64.7818 376.659 76.9713 186.968 46.6316 274.877 -184.257 143.663 70.5259 GPRESSAVG: 279650 65.8984 387.694 53.0045 171.602 36.924 279.937 -182.46 124.44 76.136 ENERGY: 279650 2803.9371 12098.5361 6212.0965 253.0187 -122062.8238 2115.1274 710.8567 0.0000 30902.5270 -66966.7242 300.9242 -66750.7448 -66752.1751 300.3234 -10.9475 32.5792 470007.2000 60.6464 59.6528 TCL: membrane dimensions at step 28700: {16.6681222006 -15.7110346711} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4534 4549 4564 4573 4594 4636 4642 4660 4663 4669 4687 4726 4747 4768 4840 4846 4900 4915 5173 5218 5230 5284 5329 5422 5449 5485 5491 5611 5626 5737 5740 5800 5836 5905 5908 6055 6061 9852 9882 9888 9918 9942 10035 10041 10047 10062 10077 10200 10293 10338 10374 10416 10431 10575 10671 10797 14871 14880 14895 14925 14928 15027 15030 15042 15054 15120 15132 15165 15267 15324 15345 15384 15408 15414 15435 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19270 19300 19315 19390 19525 20485 21124 22009 23035 25804 27940 28144 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4522 4528 4552 4585 4651 4654 4717 4819 4855 4909 4921 4966 5068 5107 5200 5224 5254 5317 5395 5434 5548 5686 5758 5803 5809 5875 9855 9906 9909 9912 9936 9972 10011 10065 10086 10215 10239 10248 10341 10350 10455 10467 10482 10509 10560 10698 10722 10917 10920 14886 14913 14919 14931 14949 14973 15039 15063 15066 15078 15177 15180 15249 15288 15486 15489 15513 15522 15552 15702 15744 15825 15867 15984 16074 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19624 19714 19759 19798 19900 19933 24142 24250 24403 24979 25456 26293 26653 26722 27346 30792 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 28700 PRESSURE: 279700 223.002 533.022 -64.8097 491.002 71.0311 55.8148 -357.633 188.14 -292.06 GPRESSURE: 279700 167.537 435.776 78.7811 480.332 114.801 131.323 -182.882 129.602 -214.728 PRESSAVG: 279700 -42.2913 306.943 170.003 199.286 3.34212 54.7547 -236.303 134.571 -84.2059 GPRESSAVG: 279700 -49.3601 296.963 175.694 207.214 2.46175 46.9142 -238.175 145.102 -78.4864 ENERGY: 279700 2751.4457 11964.0986 6305.5070 229.6779 -122090.7515 2304.7581 728.9469 0.0000 30736.5439 -67069.7734 299.3079 -66854.1515 -66853.2974 300.1908 0.6577 22.5366 469469.3367 -41.0517 -41.7949 PRESSURE: 279750 280.028 184.872 -291.641 107.162 520.532 -4.46257 -209.925 106.028 -519.879 GPRESSURE: 279750 314.105 159.568 -385.518 114.659 521.638 -72.4251 -266.469 147.409 -452.37 PRESSAVG: 279750 56.0286 326.442 -2.4611 238.476 118.269 27.6069 -109.838 133.945 75.3959 GPRESSAVG: 279750 69.2929 335.696 4.23518 236.278 118.936 33.9308 -108.908 144.618 65.4468 ENERGY: 279750 2793.9257 11944.5511 6312.8370 250.8502 -122213.6402 2317.2357 738.5278 0.0000 30733.4612 -67122.2516 299.2778 -66910.2137 -66898.6493 300.2111 93.5604 127.7908 469312.9025 83.2311 84.5587 TCL: membrane dimensions at step 28800: {16.6467378308 -15.6820928748} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4840 4846 4900 4915 5173 5218 5230 5284 5329 5422 5449 5485 5491 5533 5611 5737 5740 5800 5836 5905 5908 5968 6037 6055 6061 9852 9882 9888 9918 9942 10035 10041 10047 10062 10200 10242 10245 10293 10374 10416 10671 10797 14871 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15324 15384 15408 15414 15435 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19270 19300 19315 19390 20485 22009 23035 25804 28144 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5686 5803 5809 5875 9855 9906 9909 9912 9936 9954 9972 10011 10065 10128 10239 10341 10350 10482 10509 10560 10563 10698 10722 10770 10917 10920 14886 14913 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15186 15249 15288 15396 15486 15489 15513 15522 15552 15678 15702 15711 15744 15849 15867 15984 16074 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19534 19546 19594 19624 19714 19759 19798 19900 19933 20722 24142 24403 24979 25393 25456 26293 26653 26722 27346 27598 27850 30792 30876 30882 32801 34603 34726 34732 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 28800 PRESSURE: 279800 281.474 -87.3356 -429.622 -9.2512 112.25 121.13 -105.896 310.025 480.82 GPRESSURE: 279800 239.601 -133.24 -543.175 -82.9905 131.027 123.673 -193.157 193.6 538.262 PRESSAVG: 279800 86.0716 -1.00309 -287.227 14.9938 -48.7445 -145.425 -17.6528 -2.38946 -102.394 GPRESSAVG: 279800 88.7033 6.3957 -280.91 14.1652 -49.164 -141.405 -11.5721 -10.0764 -103.17 ENERGY: 279800 2730.7226 12027.7034 6252.8089 258.9726 -121946.6177 2111.5028 720.4633 0.0000 30664.1009 -67180.3430 298.6024 -66963.6648 -66969.2277 300.1041 291.5147 302.9633 468957.2476 -21.6889 -21.2103 PRESSURE: 279850 -427.055 -240.306 -344.796 -96.4157 -304.628 -186.088 -159.025 136.602 -462.003 GPRESSURE: 279850 -369.514 5.23954 -207.552 -199.984 -312.434 -279.15 -86.6099 130.833 -474.348 PRESSAVG: 279850 -36.0146 -46.3362 -242.881 88.5034 -50.6179 -221.32 46.6638 39.8293 96.1045 GPRESSAVG: 279850 -38.4092 -57.4444 -244.634 88.118 -54.9757 -232.786 38.9286 38.5497 98.5168 ENERGY: 279850 2779.2035 11973.8134 6308.0834 244.8408 -121954.4097 2028.2256 748.2037 0.0000 30696.9897 -67175.0496 298.9227 -66960.2764 -66962.2275 298.7401 -397.8957 -385.4318 469018.8054 3.1573 1.7106 TCL: membrane dimensions at step 28900: {16.6003992956 -15.6336687812} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4540 4549 4564 4573 4594 4633 4636 4642 4660 4669 4675 4687 4726 4747 4768 4840 4846 4900 4915 5041 5083 5173 5218 5230 5284 5329 5422 5449 5485 5491 5611 5737 5740 5800 5836 5905 5968 6037 6055 6061 9852 9882 9888 9918 9942 10035 10041 10047 10062 10200 10242 10245 10293 10374 10416 10431 10575 10671 10797 14871 14880 14895 14925 14928 14958 14982 15027 15030 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19270 19300 19315 19390 20485 21124 22009 23035 25804 27940 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4897 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5686 5803 5809 5875 9855 9906 9909 9912 9936 9954 10011 10065 10086 10128 10239 10341 10350 10455 10509 10560 10698 10722 10770 10917 10920 14886 14913 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15249 15282 15288 15396 15438 15486 15489 15513 15522 15552 15678 15702 15711 15867 15984 16074 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19594 19624 19714 19759 19798 19900 19933 20722 24142 24250 24403 24979 25456 26293 26653 26722 27346 27598 30792 30876 30882 32801 32894 34603 34726 34732 34741 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 28900 PRESSURE: 279900 151.025 328.484 208.087 344.529 795.395 -671.166 291.564 -366.361 249.052 GPRESSURE: 279900 269.107 208.888 305.611 292.633 691.906 -614.515 238.177 -346.637 308.335 PRESSAVG: 279900 -26.6694 -60.1712 -106.089 42.3362 -29.8313 -422.149 21.5508 -47.6055 30.8759 GPRESSAVG: 279900 -20.4975 -61.9878 -99.9775 39.9262 -29.861 -423.884 28.3664 -39.8656 23.6566 ENERGY: 279900 2725.5083 12078.8617 6273.9814 260.7815 -122053.7838 2208.4605 725.3608 0.0000 30697.4708 -67083.3588 298.9274 -66869.8534 -66866.7160 298.8748 398.4906 423.1158 469424.4049 -8.5416 -8.9007 PRESSURE: 279950 725.594 -62.1396 234.72 -24.1209 -136.936 -212.751 -118.642 -72.3385 66.7615 GPRESSURE: 279950 631.761 27.5513 252.835 99.5982 -8.99553 -302.036 -18.0295 -173.582 66.3183 PRESSAVG: 279950 -34.1757 50.0443 -63.9615 80.7537 32.4141 -282.088 -232.242 -44.117 51.162 GPRESSAVG: 279950 -43.2845 48.6476 -75.3108 84.0212 34.8934 -275.965 -231.784 -60.8743 52.542 ENERGY: 279950 2803.6936 12004.8180 6279.0991 242.8114 -122016.9397 2180.1459 689.2456 0.0000 30749.9884 -67067.1377 299.4388 -66853.0068 -66851.3719 298.7730 218.4730 229.6947 469539.5802 16.4668 14.7170 TCL: membrane dimensions at step 29000: {16.6857151183 -15.6348065678} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4540 4549 4564 4573 4594 4633 4636 4642 4660 4669 4687 4726 4747 4768 4840 4846 4900 4915 5041 5083 5173 5218 5230 5284 5422 5449 5485 5491 5533 5611 5626 5737 5740 5800 5836 5908 5968 6037 6055 6061 9849 9852 9882 9888 9918 9942 10035 10041 10044 10047 10062 10200 10245 10293 10374 10416 10431 10575 10671 10797 14871 14874 14880 14895 14925 14928 14958 14982 15027 15030 15042 15054 15120 15132 15165 15267 15291 15324 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19270 19300 19315 19390 20485 21124 22009 23035 25804 28144 30783 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4819 4855 4897 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5686 5803 5809 5875 9855 9861 9906 9909 9912 9936 9972 10011 10086 10128 10239 10290 10341 10350 10455 10545 10560 10563 10698 10722 10770 10917 10920 14886 14913 14919 14931 14949 14973 15003 15039 15063 15066 15078 15177 15180 15186 15249 15288 15438 15486 15489 15513 15522 15552 15612 15678 15702 15777 15825 15867 15984 16074 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19624 19714 19759 19900 19933 20722 24142 24250 24403 24979 25456 26653 26722 27346 30792 30876 30882 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 29000 WRITING COORDINATES TO DCD FILE AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 280000 -316.113 191.742 -21.2134 19.6759 90.4283 387.371 -360.786 152.882 -42.9822 GPRESSURE: 280000 -192.067 186.385 26.7625 -116.655 109.025 471.904 -427.6 129.58 -64.2566 PRESSAVG: 280000 129.022 52.771 -1.26159 17.1664 -41.2284 52.6631 -376.411 -5.44917 -39.2519 GPRESSAVG: 280000 128.139 50.5529 3.55349 10.3125 -33.2316 53.4842 -371.284 0.621212 -37.5839 TIMING: 280000 CPU: 829.552, 0.0279115/step Wall: 829.552, 0.0279115/step, 1.72121 hours remaining, 87936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280000 2733.0434 11951.5766 6333.3834 251.5912 -121694.4995 2070.8722 722.0775 0.0000 30553.9612 -67077.9941 297.5299 -66861.5174 -66866.4234 299.5866 -89.5555 -49.0993 470645.3282 16.1805 19.1079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 PRESSURE: 280050 28.8286 432.869 79.7426 162.279 -324.656 290.089 366.666 -158.015 431.875 GPRESSURE: 280050 -11.7048 354.97 53.2414 161.162 -310.289 275.332 387.682 -263.308 521.653 PRESSAVG: 280050 -14.4076 92.5969 -19.2444 -158.075 32.209 320.339 -90.2996 -8.57297 -72.2963 GPRESSAVG: 280050 -9.06123 84.1804 -18.8244 -145.75 24.1269 310.479 -95.1359 -1.96958 -72.4987 ENERGY: 280050 2756.2815 12117.6660 6319.0910 252.9697 -122080.0018 2173.5941 736.6883 0.0000 30659.9353 -67063.7758 298.5619 -66842.1114 -66868.5422 299.3341 45.3492 66.5532 470007.8047 -18.1649 -19.1443 TCL: membrane dimensions at step 29100: {16.6542296148 -15.6338374858} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4633 4636 4660 4669 4687 4726 4747 4768 4828 4840 4846 4900 4915 5020 5041 5083 5173 5218 5230 5284 5422 5449 5485 5491 5533 5611 5737 5740 5800 5836 5905 5908 6055 6061 9849 9852 9882 9888 9918 9942 10035 10041 10047 10062 10200 10242 10245 10293 10374 10416 10431 10575 10671 10797 14871 14880 14895 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15324 15384 15408 15414 15435 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19270 19300 19315 19390 19525 20485 21124 22009 23035 25804 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4897 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5686 5803 5809 5875 9855 9861 9906 9909 9912 9936 9972 10011 10086 10239 10287 10341 10350 10461 10518 10545 10560 10698 10722 10770 10920 14886 14913 14919 14931 14949 14973 15003 15063 15066 15078 15177 15180 15186 15249 15282 15288 15438 15486 15489 15513 15522 15552 15612 15702 15711 15825 15867 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19594 19624 19714 19759 19813 19900 19933 20722 24142 24250 24403 24979 25423 25456 26653 26722 27346 30792 30876 30882 30897 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 39802 TCL: Reassign waters to push at step: 29100 PRESSURE: 280100 -186.502 -95.1034 -93.2187 -120.486 -289.729 142.086 286.125 -261.352 -274.291 GPRESSURE: 280100 -202.474 42.1551 -90.0793 -45.0474 -186.156 100.963 348.805 -202.398 -272.366 PRESSAVG: 280100 -63.6217 148.607 -15.8351 -40.4714 38.1623 247.401 377.645 -207.524 -35.1598 GPRESSAVG: 280100 -66.9403 165.559 -9.78694 -58.2452 42.043 260.917 380.12 -219.198 -35.9436 ENERGY: 280100 2689.1260 12024.5425 6328.4843 241.7750 -121912.1243 2028.9337 735.6489 0.0000 30827.7069 -67035.9071 300.1956 -66825.9708 -66809.3109 300.2828 -250.1740 -220.3322 470257.8183 -20.2064 -20.2803 PRESSURE: 280150 -234.134 -367.633 298.386 -199.398 187.279 -5.41641 299.666 34.4022 125.248 GPRESSURE: 280150 -203.289 -343.666 152.663 -227.053 145.597 -19.3104 267.249 89.2186 208.222 PRESSAVG: 280150 1.73999 -150.964 175.462 -61.9919 -27.4307 45.1781 408.511 -109.679 34.4567 GPRESSAVG: 280150 -1.32322 -152.964 171.332 -54.234 -30.431 50.9853 397.588 -107.202 39.5344 ENERGY: 280150 2801.3617 11926.2515 6289.6982 233.9602 -121890.4183 2128.4717 722.5765 0.0000 30830.2833 -66957.8152 300.2207 -66745.4534 -66741.4748 299.5277 26.1310 50.1768 469523.8443 2.9220 2.5934 TCL: membrane dimensions at step 29200: {16.5673594197 -15.5576446793} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4840 4846 4900 4915 5020 5173 5218 5230 5284 5329 5422 5449 5485 5491 5611 5737 5740 5800 5836 5905 5908 6055 6061 9852 9882 9888 9918 9942 10035 10041 10047 10062 10077 10200 10242 10245 10293 10374 10416 10671 10737 10797 14871 14874 14880 14895 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15291 15324 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 20485 21124 22009 23035 25804 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 36642 36669 TCL: Waters to push Down: 4432 4459 4522 4528 4552 4585 4651 4654 4717 4738 4819 4855 4897 4909 4921 4966 5068 5107 5194 5200 5224 5254 5278 5317 5395 5434 5548 5686 5803 5809 5875 9855 9906 9909 9912 9936 9972 10011 10086 10239 10287 10341 10350 10455 10509 10518 10545 10560 10563 10680 10698 10722 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15249 15282 15288 15438 15486 15489 15513 15522 15552 15702 15711 15825 15867 15984 16074 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19624 19714 19759 19900 19933 20722 24142 24250 24403 24979 25423 25456 26653 26722 27346 30792 30876 30882 30897 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 39802 TCL: Reassign waters to push at step: 29200 PRESSURE: 280200 -294.727 91.467 30.8873 86.9074 -85.0974 -370.171 -93.8656 -3.20815 343.26 GPRESSURE: 280200 -300.223 -41.0973 8.01262 159.626 28.7935 -361.401 -146.31 11.9297 339.105 PRESSAVG: 280200 -87.0956 -155.548 233.838 -40.7538 117.025 -371.307 119.47 -151.059 -11.8848 GPRESSAVG: 280200 -90.4818 -163.37 226.86 -41.7752 118.304 -373.933 126.037 -150.685 -13.2497 ENERGY: 280200 2783.5044 11953.7159 6255.7723 241.4074 -121790.0583 2037.2633 716.8580 0.0000 30642.7155 -67158.8215 298.3942 -66944.4129 -66943.6747 298.5105 -12.1881 22.5585 469214.9761 6.0149 4.8574 PRESSURE: 280250 76.6699 344.574 -419.726 162.079 -326.951 -565.014 -573.855 -75.5089 -11.7065 GPRESSURE: 280250 109.768 294.79 -198.066 186.154 -401.986 -518.939 -476.818 -26.3799 82.7059 PRESSAVG: 280250 -5.56014 156.248 29.8673 43.9765 -25.5476 -416.673 -158.076 97.8419 64.2766 GPRESSAVG: 280250 -13.7359 153.805 38.7124 43.5621 -16.3079 -407.18 -156.53 100.598 66.5287 ENERGY: 280250 2725.4780 11859.5795 6332.9670 247.2020 -121901.0894 2037.9108 725.5158 0.0000 30858.8136 -67113.6226 300.4985 -66899.8599 -66899.6136 299.1911 -87.3290 -69.8375 469185.7594 11.0563 12.1617 TCL: membrane dimensions at step 29300: {16.5438444942 -15.61820592} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4840 4846 4900 4915 5020 5173 5218 5230 5284 5329 5422 5449 5485 5491 5533 5611 5626 5737 5740 5800 5836 5905 5968 6055 6061 9849 9852 9882 9888 9918 9942 10035 10047 10062 10077 10242 10245 10275 10293 10374 10416 10671 10737 10797 14871 14874 14880 14895 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15324 15345 15408 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 20485 21124 22009 23035 25804 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4819 4855 4897 4909 4921 4966 5068 5107 5194 5200 5224 5254 5278 5317 5395 5434 5548 5686 5803 5809 5875 9855 9861 9906 9909 9912 9936 9972 10011 10086 10239 10287 10341 10350 10455 10509 10518 10545 10560 10698 10722 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15180 15249 15288 15396 15438 15486 15489 15513 15522 15552 15612 15702 15711 15825 15849 15867 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19624 19714 19759 19900 19933 20722 24142 24250 24403 24979 25423 25456 26653 26722 27346 27850 30792 30876 30882 30897 32738 32801 34603 34726 34732 34762 34819 36567 36657 39802 TCL: Reassign waters to push at step: 29300 PRESSURE: 280300 224.548 370.459 -368.129 394.764 -92.8369 377.322 -282.407 156.267 461.981 GPRESSURE: 280300 357.613 202.244 -436.327 420.625 -80.8521 322.698 -389.341 324.609 381.589 PRESSAVG: 280300 -13.0062 172.666 -285.029 123.049 48.2064 -80.3956 -294.846 60.0222 64.8846 GPRESSAVG: 280300 5.42013 175.284 -286.391 130.007 39.0738 -93.0235 -286.84 76.3704 59.7214 ENERGY: 280300 2767.7048 11968.8477 6322.0978 245.3510 -122040.5774 2276.7897 739.5477 0.0000 30592.5190 -67127.7197 297.9054 -66914.4008 -66914.4581 299.2218 197.8976 219.4499 468617.4548 33.3616 34.7384 PRESSURE: 280350 160.461 237.931 -400.157 269.838 405.23 147.529 -249.787 23.7457 -447.91 GPRESSURE: 280350 187.643 190.546 -374.699 243.874 353.534 -18.2203 -100.588 -30.8962 -341.041 PRESSAVG: 280350 32.9477 47.7407 -196.218 61.6276 -12.1185 227.929 -35.2021 -6.57116 98.9646 GPRESSAVG: 280350 17.6711 48.4118 -203.257 55.7087 -8.47207 228.294 -45.2451 -11.6585 101.615 ENERGY: 280350 2736.7219 11908.4029 6309.6869 244.0369 -121775.5923 1996.1263 709.6736 0.0000 30716.9062 -67154.0374 299.1166 -66940.2798 -66942.0549 299.3720 39.2604 66.7120 469053.7313 39.9312 36.9380 TCL: membrane dimensions at step 29400: {16.5776871891 -15.6395406848} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4828 4840 4846 4900 4915 5173 5218 5230 5284 5329 5422 5449 5485 5491 5611 5737 5740 5800 5836 5905 5968 6055 6061 9849 9852 9882 9888 9918 9942 10035 10047 10062 10077 10245 10275 10293 10374 10416 10575 10671 10737 10797 14871 14874 14880 14895 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15324 15345 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19270 19300 19315 19390 19525 22009 23035 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4819 4855 4897 4909 4921 4966 5068 5194 5200 5224 5254 5278 5317 5395 5434 5548 5569 5686 5803 5809 5875 9855 9861 9906 9909 9912 9936 9972 10086 10128 10239 10248 10287 10341 10350 10455 10509 10518 10545 10560 10698 10722 10917 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15180 15249 15282 15288 15396 15438 15486 15489 15513 15522 15552 15612 15678 15702 15711 15744 15825 15867 15984 16074 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19594 19624 19714 19759 19813 19900 19933 20722 24142 24250 24403 24979 25330 25456 26653 26722 27346 30792 30876 30882 30897 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 29400 PRESSURE: 280400 -472.873 92.2391 126.958 44.7089 -223.276 109.342 -141.708 395.033 -325.097 GPRESSURE: 280400 -482.719 142.512 156.096 -103.755 -236.37 117.619 -185.279 165.593 -197.667 PRESSAVG: 280400 50.3762 129.056 -86.8828 145.524 -17.1338 145.818 -82.8731 247.004 -111.329 GPRESSAVG: 280400 51.3844 127.958 -76.5964 132.118 -18.286 149.693 -75.3056 244.789 -107.279 ENERGY: 280400 2698.1373 11926.0041 6355.2298 262.8321 -121835.2810 2054.4946 716.8286 0.0000 30557.4724 -67264.2821 297.5641 -67049.7222 -67055.7185 298.0951 -340.4153 -305.5852 470240.6929 -26.0288 -24.7268 PRESSURE: 280450 202.279 27.724 567.743 55.9846 -174.096 359.41 78.6609 528.772 -460.871 GPRESSURE: 280450 285.808 66.5039 610.888 100.177 -227.413 176.844 156.367 458.68 -433.935 PRESSAVG: 280450 -25.5449 25.6022 368.973 6.99926 -38.4226 -60.4573 -40.1703 231.396 28.427 GPRESSAVG: 280450 -22.0099 13.7887 374.906 19.2267 -40.2431 -62.9247 -49.0269 216.581 22.4674 ENERGY: 280450 2759.0487 11930.4951 6327.0655 242.4078 -122216.6475 2178.2021 741.6495 0.0000 30832.4625 -67205.3163 300.2419 -66992.0218 -66992.6738 298.9252 -144.2292 -125.1800 469717.1152 -11.8468 -13.2619 TCL: membrane dimensions at step 29500: {16.5786434229 -15.6426615749} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4534 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4840 4846 4900 4915 5173 5218 5230 5284 5329 5422 5485 5491 5494 5611 5737 5740 5836 5905 5968 6037 6055 6061 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10245 10275 10293 10374 10401 10416 10575 10671 10737 10797 14871 14874 14880 14895 14904 14925 14928 14958 15024 15027 15030 15042 15054 15120 15132 15267 15324 15345 15408 15414 15492 15555 15804 16086 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19270 19300 19315 19525 20485 21124 22009 23035 25804 27940 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4432 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4966 5068 5200 5224 5254 5278 5317 5395 5434 5548 5686 5803 5809 5875 9855 9861 9906 9909 9912 9936 9972 10011 10086 10239 10248 10287 10341 10350 10455 10509 10518 10545 10560 10563 10680 10698 10722 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15249 15288 15396 15438 15486 15489 15513 15522 15552 15612 15702 15711 15744 15825 15867 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19594 19624 19714 19759 19900 19933 20722 24142 24250 24403 24979 25330 25393 25456 26653 26722 27346 27850 30792 30876 30882 30897 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 29500 PRESSURE: 280500 320.539 -251.211 352.083 -171.807 240.145 265.428 2.51663 -96.6145 -326.996 GPRESSURE: 280500 205.526 -162.333 478.539 -156.955 242.211 150.212 -89.2993 -107.277 -143.647 PRESSAVG: 280500 99.7522 -81.3938 448.342 -28.1223 -76.0182 124.757 -12.9239 24.3856 -73.7781 GPRESSAVG: 280500 89.7561 -59.2484 452.07 -33.1338 -68.1248 127.605 -6.23936 32.1146 -67.948 TIMING: 280500 CPU: 843.527, 0.0279507/step Wall: 843.527, 0.0279507/step, 1.71974 hours remaining, 87669 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280500 2797.5906 11876.6690 6366.1954 247.3608 -121754.1373 2091.9955 731.5904 0.0000 30691.7080 -66951.0275 298.8713 -66736.1325 -66743.9572 299.8483 77.8961 101.3633 469770.6151 -16.6813 -15.4389 PRESSURE: 280550 -682.83 120.613 -246.786 -31.1507 -610.654 424.502 -82.7396 -51.0859 -347.504 GPRESSURE: 280550 -554.87 174.247 -204.122 41.2007 -646.916 422.812 -28.0358 -150.508 -390.373 PRESSAVG: 280550 35.4591 -66.743 140.875 -116 0.660495 255.854 23.7153 -121.189 34.1743 GPRESSAVG: 280550 37.8658 -73.6099 131.31 -121.941 -1.59637 257.148 29.8491 -125.35 30.8091 ENERGY: 280550 2782.1600 11970.1707 6320.2333 254.8732 -121898.4836 2077.7416 721.4181 0.0000 30781.4417 -66990.4450 299.7451 -66776.1731 -66779.1081 300.2418 -546.9961 -530.7197 469819.0366 23.4313 22.3595 TCL: membrane dimensions at step 29600: {16.5946217769 -15.6469888018} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4840 4846 4900 4915 5173 5218 5230 5284 5329 5422 5449 5485 5491 5494 5611 5626 5737 5740 5800 5836 5905 5968 6037 6055 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10200 10245 10293 10374 10416 10527 10671 10737 10797 14871 14874 14880 14895 14904 14925 14928 14958 15024 15030 15042 15054 15120 15132 15267 15291 15324 15345 15408 15414 15492 15555 15804 16086 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19270 19300 19315 19390 19525 21124 22009 23035 25804 27940 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5278 5317 5395 5434 5548 5569 5686 5803 5809 5875 9855 9861 9906 9909 9912 9936 9972 10011 10086 10128 10239 10341 10350 10455 10518 10545 10560 10698 10722 10770 10917 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15180 15249 15288 15396 15438 15486 15489 15513 15522 15552 15612 15702 15711 15825 15867 15984 16074 16083 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19594 19624 19714 19759 19900 19933 20722 24142 24250 24403 24979 25330 25456 26653 26722 27346 27850 30792 30813 30876 30882 30897 32801 34603 34726 34732 34762 34819 36657 39331 TCL: Reassign waters to push at step: 29600 PRESSURE: 280600 -319.752 164.279 -114.799 17.359 142.253 511.631 102.217 171.831 -60.4819 GPRESSURE: 280600 -187.43 89.176 -153.514 20.4553 129.014 489.515 76.8913 169.408 -88.0754 PRESSAVG: 280600 -92.1004 153.056 -80.512 -41.6645 -132.837 523.766 133.435 55.778 15.9618 GPRESSAVG: 280600 -89.523 155.173 -80.286 -37.1249 -128.826 524.724 130.889 59.6991 14.9352 ENERGY: 280600 2724.5108 11982.6345 6301.8744 244.7218 -121822.2711 1994.2149 748.6041 0.0000 30962.8765 -66862.8341 301.5119 -66646.1555 -66656.5579 300.6461 -79.3269 -48.8305 469423.5308 -69.6585 -67.8047 PRESSURE: 280650 -440.445 -160.865 -122.807 45.8813 -68.6957 -310.371 -80.7778 -151.709 -235.387 GPRESSURE: 280650 -384.54 -172.733 -151.457 134.184 -102.193 -337.624 -236.17 -199.125 -189.199 PRESSAVG: 280650 -19.3821 -52.4472 -29.9645 -8.15734 -9.07916 95.7576 109.555 -13.8662 -19.0539 GPRESSAVG: 280650 -29.0423 -57.3482 -25.9156 -7.90186 -2.51046 86.6431 105.048 -10.4939 -21.5889 ENERGY: 280650 2745.6316 11964.4673 6260.1073 277.6132 -121708.7289 2003.5366 717.2431 0.0000 30799.2281 -66940.9017 299.9183 -66726.5227 -66723.7047 300.7650 -248.1756 -225.3109 468846.6970 -15.8384 -17.7139 TCL: membrane dimensions at step 29700: {16.564637381 -15.6313158618} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4663 4669 4687 4726 4747 4768 4828 4840 4846 4900 4915 5041 5173 5230 5284 5329 5422 5449 5485 5491 5494 5611 5737 5800 5836 5905 5908 5968 6037 6055 6061 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10242 10245 10275 10293 10374 10416 10527 10671 10737 10797 14871 14874 14880 14895 14904 14925 14928 14958 15024 15027 15030 15042 15054 15120 15132 15267 15324 15345 15408 15414 15492 15555 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19390 21124 22009 23035 25804 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4966 5068 5107 5194 5200 5224 5254 5317 5395 5434 5548 5569 5608 5686 5803 5809 5875 9855 9906 9909 9912 9936 9972 10011 10086 10239 10287 10341 10350 10455 10518 10545 10560 10563 10680 10698 10722 10770 10917 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15186 15249 15288 15396 15438 15486 15489 15513 15522 15552 15612 15702 15711 15744 15825 15849 15867 15984 16074 16083 16104 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19534 19537 19546 19594 19624 19714 19759 19900 19933 24142 24250 24403 24979 25330 25456 26653 26722 27346 27850 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 29700 PRESSURE: 280700 -206.728 -390.158 -218.358 -108.67 -103.019 -357.486 -684.71 -15.3188 491.84 GPRESSURE: 280700 -192.83 -456.666 -22.0929 -120.735 43.3421 -391.939 -647.017 168.425 472.623 PRESSAVG: 280700 11.2935 -141.586 -15.1228 119.144 -12.2507 -392.018 -240.864 -64.599 -56.2905 GPRESSAVG: 280700 5.62372 -138.463 -5.34603 112.979 -2.24154 -378.449 -237.845 -74.9 -54.2196 ENERGY: 280700 2722.3070 12003.5958 6289.3859 241.5584 -121874.7061 2101.9000 714.4692 0.0000 31060.0371 -66741.4527 302.4580 -66529.5283 -66519.8040 300.5287 60.6977 107.7114 468309.4242 -19.0826 -16.9458 PRESSURE: 280750 -197.728 43.5905 229.825 214.688 -181.213 -256.227 -86.0695 -242.651 40.4988 GPRESSURE: 280750 -129.258 -23.3183 158.29 180.718 -251.973 -234.983 -111.23 -172.256 116.221 PRESSAVG: 280750 -20.6596 -212.005 259.743 65.7159 89.2748 -319.051 -195.235 -97.7962 62.3439 GPRESSAVG: 280750 -23.6442 -218.017 247.123 72.2197 88.2347 -331.541 -198.237 -83.6424 64.3956 ENERGY: 280750 2803.1873 12043.7323 6325.9899 285.0920 -121575.3521 2012.6070 715.1543 0.0000 30666.0954 -66723.4938 298.6218 -66502.5658 -66526.2609 301.2693 -112.8141 -88.3364 468712.6779 43.6530 42.9954 TCL: membrane dimensions at step 29800: {16.5808620371 -15.6529680775} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4534 4549 4564 4573 4594 4636 4648 4660 4669 4687 4726 4747 4768 4828 4840 4846 4900 4915 5173 5230 5233 5284 5329 5422 5449 5485 5491 5494 5533 5611 5737 5740 5800 5836 5905 5908 6055 6061 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10245 10275 10293 10374 10416 10527 10671 10737 10797 14871 14874 14880 14895 14925 14928 14958 15024 15030 15042 15054 15120 15132 15267 15324 15408 15414 15492 15555 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 21124 22009 23035 23800 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4798 4819 4855 4909 4921 4966 5068 5107 5200 5224 5254 5317 5395 5434 5548 5569 5608 5686 5803 5875 9855 9906 9909 9912 9936 9972 10011 10086 10239 10287 10341 10350 10455 10545 10560 10563 10680 10698 10722 10770 10917 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15180 15186 15249 15282 15288 15396 15438 15486 15489 15513 15522 15552 15612 15702 15711 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19594 19624 19714 19900 19933 24142 24250 24403 24979 25330 25456 26653 26722 27346 27850 30792 30876 30882 30897 32738 32801 32843 32894 34603 34726 34732 34741 34762 34819 36657 39331 TCL: Reassign waters to push at step: 29800 PRESSURE: 280800 -279.32 292.431 109.796 204.916 -17.0859 587.745 282.747 157.912 216.12 GPRESSURE: 280800 -156.649 179.403 79.1025 299.389 -30.3385 426.54 383.768 102.909 209.503 PRESSAVG: 280800 -12.6681 22.922 -12.4194 35.6288 -98.8231 278.914 -39.5295 26.054 -33.317 GPRESSAVG: 280800 -9.04199 29.1861 -4.27797 27.788 -104.368 281.226 -38.7563 14.0325 -29.3533 ENERGY: 280800 2744.7880 11916.0647 6346.3133 270.3040 -121370.3533 1794.6967 714.2239 0.0000 30851.6984 -66732.2643 300.4292 -66516.1924 -66520.0996 299.9419 -26.7618 7.5050 468980.6831 -48.2694 -47.5878 PRESSURE: 280850 -78.6815 140.656 -25.3692 -80.0808 -266.807 131.404 284.781 -395.985 404.163 GPRESSURE: 280850 51.536 262.025 58.8639 -4.82066 -321.214 37.3302 295.059 -291.484 408.766 PRESSAVG: 280850 55.0872 35.6232 -7.15918 -145.566 -21.7593 370.715 252.761 -117.305 30.1595 GPRESSAVG: 280850 64.6482 43.6 -16.8691 -146.906 -27.7631 375.472 260.178 -121.967 23.7897 ENERGY: 280850 2766.2271 12019.0257 6201.2514 263.3074 -121616.5694 1896.6821 729.5459 0.0000 30964.1556 -66776.3742 301.5243 -66563.3358 -66557.3758 299.8352 19.5580 46.3628 469199.2775 21.1625 20.2249 TCL: membrane dimensions at step 29900: {16.6003397598 -15.6738931801} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4828 4840 4846 4900 4915 5173 5230 5284 5422 5449 5485 5494 5539 5611 5737 5740 5836 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10245 10275 10293 10374 10416 10527 10671 10737 10797 14871 14874 14880 14895 14904 14925 14928 14958 15024 15030 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15693 15804 16086 16110 16260 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 22009 23035 23800 25804 27940 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4717 4738 4819 4855 4909 4921 4966 5068 5107 5200 5224 5254 5317 5395 5434 5548 5569 5608 5632 5686 5803 5875 9855 9906 9909 9912 9936 9972 10086 10128 10188 10239 10287 10341 10350 10455 10545 10560 10563 10698 10722 10770 10920 14877 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15186 15249 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15702 15711 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19624 19714 19900 19933 24142 24250 24403 24979 25456 26653 26722 27346 27850 30792 30813 30876 30882 30897 32801 34603 34726 34732 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 29900 PRESSURE: 280900 -400.454 318.191 -413.325 288.715 -126.751 329.785 -182.605 -169.281 -75.567 GPRESSURE: 280900 -321.43 190.607 -331.291 103.259 -38.7818 242.588 -215.788 -62.9806 -157.691 PRESSAVG: 280900 73.0548 115.009 -192.483 -5.55269 11.0338 445.479 84.7202 -76.4454 -72.0864 GPRESSAVG: 280900 61.9133 109.355 -179.756 -1.20366 25.3341 447.601 80.857 -63.5637 -77.7061 ENERGY: 280900 2762.2367 12059.5993 6299.9631 241.5913 -121225.6529 1600.2386 723.1000 0.0000 30697.0555 -66841.8685 298.9233 -66622.1001 -66638.6536 300.3798 -200.9239 -172.6341 470119.8893 4.0007 3.1805 PRESSURE: 280950 -69.6881 79.007 8.00174 99.9591 -404.429 78.2929 -146.49 -39.81 474.503 GPRESSURE: 280950 33.4164 157.362 35.9321 -47.973 -420.246 -3.67868 -256.224 -59.6994 415.213 PRESSAVG: 280950 -80.7931 90.3749 -323.653 80.5733 29.7487 345.569 -225.197 48.8103 12.5931 GPRESSAVG: 280950 -75.2512 80.8313 -334.281 75.4753 29.9684 348.768 -216.578 50.1428 15.1831 ENERGY: 280950 2800.9528 12056.4700 6278.9829 262.9594 -121715.6405 1712.1701 743.5123 0.0000 30938.9215 -66921.6715 301.2786 -66704.0236 -66712.1983 300.3671 0.1285 9.4613 468993.0825 -12.8171 -10.0332 TCL: membrane dimensions at step 30000: {16.5997611352 -15.7102262852} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4534 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4846 4900 4915 5173 5218 5230 5284 5422 5449 5485 5494 5611 5737 5740 5836 5905 5968 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10245 10275 10293 10374 10416 10671 10740 10797 14871 14874 14880 14895 14904 14925 14928 14958 15030 15042 15054 15120 15132 15165 15267 15324 15345 15408 15414 15492 15555 15693 15804 16086 16110 16260 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 20485 21124 22009 23035 25804 27940 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4432 4444 4459 4528 4552 4585 4651 4654 4717 4819 4855 4909 4921 4966 5068 5107 5200 5224 5254 5317 5395 5434 5548 5569 5608 5632 5686 5803 5875 9855 9906 9909 9912 9936 9972 10011 10086 10188 10239 10287 10341 10350 10455 10518 10545 10560 10563 10698 10722 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15249 15282 15288 15306 15396 15486 15489 15513 15522 15552 15612 15702 15711 15744 15777 15825 15867 15984 16074 16083 16104 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19594 19624 19714 19759 19900 19933 20722 24142 24250 24403 24979 25456 26653 26722 27346 30792 30813 30876 30882 32801 34603 34726 34732 34762 34819 36657 39331 TCL: Reassign waters to push at step: 30000 WRITING COORDINATES TO DCD FILE AT STEP 281000 WRITING COORDINATES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 281000 -490.721 124.149 8.63943 58.306 145.886 170.888 -399.113 449.383 -598.191 GPRESSURE: 281000 -419.689 53.6217 80.7716 55.8614 96.9952 133.045 -278.344 271.005 -570.318 PRESSAVG: 281000 -0.217228 85.9293 34.7421 30.0619 25.095 17.6761 -278.652 98.1325 8.1834 GPRESSAVG: 281000 4.12476 96.6533 34.3614 34.154 20.1676 17.8961 -273.381 85.6272 7.11098 TIMING: 281000 CPU: 857.674, 0.0282945/step Wall: 857.674, 0.0282945/step, 1.73697 hours remaining, 87941 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 281000 2834.0240 11946.8262 6356.5203 248.7846 -122021.5099 2167.4563 750.8781 0.0000 30726.7273 -66990.2930 299.2123 -66774.6628 -66772.1107 300.7527 -314.3419 -297.6706 468398.8319 11.0204 10.4678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 281000 PRESSURE: 281050 -97.4959 -82.6974 -43.0214 5.90881 -57.5896 -142.538 -126.448 -45.7148 -263.781 GPRESSURE: 281050 -184.315 -24.5168 -21.9178 -171.091 131.039 -119.747 -12.7723 22.6395 -312.851 PRESSAVG: 281050 -14.6988 -69.0011 149.088 -79.4493 10.3906 -65.6692 -167.677 150.774 -14.6391 GPRESSAVG: 281050 -22.1223 -71.8446 155.833 -85.7395 23.2019 -77.9542 -175.883 150.261 -17.056 ENERGY: 281050 2729.7826 11902.9174 6315.5675 255.7723 -121820.1311 2057.3053 729.1681 0.0000 30729.7745 -67099.8434 299.2419 -66883.0042 -66889.0440 299.5301 -139.6223 -122.0425 468008.2314 -6.3158 -5.3254 TCL: membrane dimensions at step 30100: {16.5437691627 -15.668126134} TCL: Waters to push Up: 4435 4438 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4846 4900 4915 5041 5173 5218 5230 5284 5329 5422 5449 5485 5494 5611 5737 5800 5836 5905 5908 5968 6037 6055 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10200 10245 10275 10293 10374 10413 10416 10527 10548 10671 10737 10740 10797 14871 14874 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15165 15267 15324 15345 15408 15414 15492 15555 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 25804 27940 30729 30783 30834 30867 30894 30921 30945 32708 32819 34633 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4819 4855 4909 4921 4966 5068 5107 5200 5224 5254 5317 5395 5434 5548 5569 5686 5803 5875 9855 9906 9909 9912 9936 9972 10011 10086 10128 10188 10239 10287 10341 10350 10455 10461 10545 10560 10563 10698 10722 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15186 15249 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15702 15744 15777 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19534 19546 19594 19597 19624 19714 19759 19798 19900 19933 24142 24250 24403 24979 25330 25423 25456 26653 26722 27346 27850 30792 30813 30876 30882 30897 32801 34603 34726 34732 34741 34762 34819 36657 39331 TCL: Reassign waters to push at step: 30100 PRESSURE: 281100 8.81965 74.2634 7.86507 63.2889 109.567 269.562 144.828 96.5031 28.5706 GPRESSURE: 281100 149.863 96.3586 -1.06884 -32.0152 37.2147 490.746 204.658 87.6826 74.9719 PRESSAVG: 281100 -37.1527 -87.6014 -70.1328 -35.3374 -14.4775 104.554 34.3437 85.4162 62.8764 GPRESSAVG: 281100 -35.0608 -76.0147 -69.6161 -29.9931 -19.1977 109.421 32.0106 97.5564 63.4305 ENERGY: 281100 2777.9633 12053.6334 6371.7928 255.1173 -122016.1700 1958.3954 743.7132 0.0000 30730.7347 -67124.8198 299.2513 -66906.6583 -66919.1260 299.5808 48.9859 87.3499 466650.8658 3.7488 3.0573 PRESSURE: 281150 -210.643 252.089 104.948 13.5178 -185.859 -187.057 214.808 -311.167 248.655 GPRESSURE: 281150 -223.752 216.277 170.971 -11.71 -80.2819 -141.705 259.952 -172.592 247.235 PRESSAVG: 281150 90.3991 49.912 -87.3991 -116.195 7.45187 255.823 20.554 115.561 -73.4774 GPRESSAVG: 281150 93.3214 47.9829 -90.4039 -115.761 3.68009 247.714 24.7532 116.325 -73.2512 ENERGY: 281150 2741.8260 11993.1601 6270.7003 272.2660 -122087.2693 2122.3836 712.4219 0.0000 30845.7753 -67128.7360 300.3715 -66913.5389 -66911.9172 300.1597 -49.2823 -18.9331 467861.4443 8.1245 7.9168 TCL: membrane dimensions at step 30200: {16.5668561464 -15.6909481607} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4540 4549 4564 4573 4594 4636 4660 4669 4675 4687 4726 4747 4768 4846 4900 4915 5041 5173 5218 5230 5284 5329 5422 5449 5485 5494 5611 5626 5737 5800 5836 5905 5908 5968 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10200 10245 10275 10293 10332 10374 10416 10548 10671 10737 10740 10797 14871 14874 14880 14895 14904 14925 14928 14958 15027 15030 15042 15054 15120 15132 15267 15324 15372 15408 15492 15555 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 25804 27940 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4789 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5317 5395 5434 5548 5569 5686 5875 9855 9906 9909 9912 9936 9972 10011 10086 10188 10239 10287 10341 10350 10455 10545 10560 10563 10698 10722 10770 10917 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15702 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19534 19546 19594 19597 19624 19714 19759 19900 19933 20722 24142 24250 24979 25330 25456 26653 26722 27346 27850 30792 30876 30882 30897 32738 32801 34603 34726 34732 34762 34819 36657 39331 TCL: Reassign waters to push at step: 30200 PRESSURE: 281200 -206.098 -6.63157 -98.4335 69.1198 270.444 -8.6726 -268.302 -185.444 -514.103 GPRESSURE: 281200 -144.685 -9.70921 63.3496 142.158 304.874 -96.335 -195.01 -241.328 -550.432 PRESSAVG: 281200 41.4651 224.278 32.8784 114.979 41.5078 105.928 14.0996 -30.5454 82.1985 GPRESSAVG: 281200 37.4798 220.362 31.6687 110.432 45.757 109.417 17.1413 -39.5523 77.147 ENERGY: 281200 2803.2110 11917.2624 6314.0239 243.5653 -121938.6182 2036.8748 718.5117 0.0000 30880.7681 -67024.4010 300.7123 -66807.0064 -66815.6404 300.1492 -149.9189 -130.0809 468812.6371 55.0571 53.4613 PRESSURE: 281250 249.198 -136.033 313.637 287.871 -229.867 -321.509 -27.024 -282.482 95.9601 GPRESSURE: 281250 337.67 -236.654 261.602 295.217 -139.615 -302.834 -22.2774 -288.82 62.3372 PRESSAVG: 281250 -6.05298 -83.6726 234.789 215.94 57.8043 11.3891 -81.7244 -109.884 -45.4167 GPRESSAVG: 281250 -13.8859 -83.1976 231.477 215.338 65.5247 18.1526 -76.8995 -108.105 -46.0493 ENERGY: 281250 2809.9409 12004.6815 6266.9374 264.3569 -122162.4397 2217.0130 736.8671 0.0000 30859.5996 -67003.0432 300.5062 -66789.2675 -66781.4734 300.6539 38.4306 86.7977 469496.4973 2.1115 1.8632 TCL: membrane dimensions at step 30300: {16.5876541802 -15.7762824004} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4633 4636 4660 4669 4687 4726 4747 4768 4846 4900 4915 5173 5218 5230 5284 5329 5422 5449 5485 5494 5611 5737 5740 5800 5836 5905 5908 5968 6037 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10200 10224 10236 10245 10293 10374 10416 10548 10671 10737 10797 14871 14874 14880 14895 14904 14925 14928 14958 15030 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 25804 27940 30729 30783 30834 30867 30894 30921 30945 32708 32819 34633 34744 36558 36642 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4789 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5317 5395 5434 5548 5569 5686 5803 5875 9906 9909 9912 9936 9972 10011 10086 10128 10188 10239 10287 10341 10350 10455 10518 10545 10560 10563 10680 10698 10722 10770 10917 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15249 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15702 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19060 19099 19138 19141 19147 19150 19165 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19594 19597 19624 19714 19759 19798 19900 19933 20722 24142 24250 24979 25423 25456 26653 26722 27346 27850 30792 30813 30876 30882 30897 32738 32801 32894 34603 34726 34732 34762 34819 36657 39331 TCL: Reassign waters to push at step: 30300 PRESSURE: 281300 183.67 -599.603 239.312 -115.905 445.354 356.768 420.19 366.544 -299.508 GPRESSURE: 281300 148.536 -635.607 247.258 -112.768 429.075 348.323 431.857 280.459 -149.926 PRESSAVG: 281300 58.2954 -472.344 40.725 54.0372 16.2378 -30.5124 -96.5661 31.7532 10.6958 GPRESSAVG: 281300 61.7808 -483.729 45.1231 65.7413 7.87067 -33.4673 -92.7268 31.6643 15.7959 ENERGY: 281300 2790.3311 12113.9744 6356.5240 256.9104 -122049.3813 2219.7288 743.2698 0.0000 30516.3350 -67052.3078 297.1635 -66834.9350 -66842.7648 299.9066 109.8387 142.5619 469897.3311 28.4097 28.4825 PRESSURE: 281350 85.3344 -418.215 -291.092 -209.469 -37.5442 158.861 51.0571 129.515 -489.83 GPRESSURE: 281350 87.7254 -303.933 -281.673 -109.302 -59.8247 165.886 211.458 63.2699 -433.513 PRESSAVG: 281350 -42.2626 -312.08 -105.485 23.219 87.7939 -5.49992 173.359 -15.8243 71.9728 GPRESSAVG: 281350 -45.069 -305.624 -120.9 26.159 82.5006 -7.65758 181.728 -10.3807 75.5414 ENERGY: 281350 2763.5087 11945.4122 6320.8512 252.2157 -121545.9141 1836.0381 721.2973 0.0000 30697.5587 -67009.0320 298.9282 -66798.2689 -66782.8406 299.6653 -147.3467 -135.2041 470994.5461 39.1680 37.6577 TCL: membrane dimensions at step 30400: {16.6115867307 -15.7666839258} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4846 4900 4915 5173 5218 5284 5329 5422 5449 5485 5494 5533 5611 5737 5740 5800 5836 5905 5968 6037 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10200 10224 10236 10245 10293 10374 10416 10548 10671 10737 10797 14871 14874 14880 14895 14904 14925 14928 14958 15030 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15804 16086 16110 16260 18949 18952 18979 19018 19051 19114 19117 19126 19132 19270 19300 19315 20485 21124 22009 23035 25804 27940 28144 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4789 4819 4855 4897 4909 4921 4966 5068 5107 5197 5200 5224 5254 5395 5434 5548 5569 5686 5803 5875 9906 9909 9912 9936 9954 9972 10011 10128 10188 10239 10287 10341 10350 10455 10545 10560 10563 10698 10722 10770 10917 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15249 15288 15306 15396 15486 15489 15513 15522 15552 15612 15702 15744 15792 15825 15849 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19090 19099 19138 19141 19147 19150 19165 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24403 24979 25423 25456 26653 26722 27346 27850 30792 30813 30876 30882 30897 32738 32801 32894 34603 34726 34732 34762 34819 36657 39331 TCL: Reassign waters to push at step: 30400 PRESSURE: 281400 186.045 125.466 -260.046 43.8222 -374.109 135.899 -109.971 150.33 136.766 GPRESSURE: 281400 207.679 67.0974 -285.124 -18.425 -277.629 212.161 -77.3359 135.371 144.444 PRESSAVG: 281400 8.23095 27.7372 20.878 60.6875 17.5271 51.2852 248.264 38.903 52.241 GPRESSAVG: 281400 12.2615 27.7572 38.9739 60.3858 24.7232 52.2411 239.467 35.3259 45.671 ENERGY: 281400 2707.7564 12021.9052 6274.2622 241.3840 -122001.3250 2225.5510 712.5509 0.0000 30872.6036 -66945.3117 300.6328 -66730.5261 -66731.2251 300.0999 -17.0992 24.8315 470560.9971 25.9997 27.5519 PRESSURE: 281450 195.81 344.672 32.9373 1.86264 -506.858 181.129 -20.4647 258.017 -127.811 GPRESSURE: 281450 192.487 335.964 59.0419 58.8709 -343.851 114.925 -119.002 286.939 -152.625 PRESSAVG: 281450 105.521 90.161 75.7131 -141.947 1.12329 133.586 96.73 212.389 -41.1346 GPRESSAVG: 281450 90.5704 91.9049 77.9064 -144.939 7.67578 132.847 91.205 217.081 -28.4519 ENERGY: 281450 2733.8138 11949.9449 6307.7307 251.7597 -122030.0659 2152.1127 727.9664 0.0000 30972.4168 -66934.3209 301.6048 -66720.0086 -66714.5561 300.2025 -146.2863 -101.3296 469928.4505 21.8365 23.2647 TCL: membrane dimensions at step 30500: {16.6243939499 -15.7669957647} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4534 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4846 4900 4915 5020 5173 5218 5284 5329 5422 5449 5485 5494 5611 5737 5800 5836 5905 5968 6037 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10200 10224 10236 10242 10245 10293 10374 10416 10548 10671 10737 10797 14871 14880 14895 14904 14925 14928 14958 15030 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15804 16086 16110 16260 18949 18952 18979 19018 19051 19114 19117 19126 19132 19270 19300 21124 22009 23035 25804 27940 30783 30834 30867 30894 30921 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4603 4651 4654 4717 4744 4789 4819 4855 4909 4921 4966 5068 5107 5200 5224 5254 5425 5434 5548 5569 5803 5875 9855 9906 9909 9912 9936 9972 10128 10188 10239 10248 10287 10341 10350 10455 10461 10518 10545 10560 10563 10590 10698 10722 10917 10920 11004 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15249 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15702 15744 15792 15825 15849 15867 15984 16074 16083 16104 18958 18982 19021 19060 19090 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19900 19933 20722 24142 24250 24403 24979 25330 25423 25456 26653 26722 27346 27850 30792 30813 30876 30882 30897 32738 32801 34603 34726 34732 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 30500 PRESSURE: 281500 -138.946 566.919 -230.371 235.387 572.155 153.633 -326.119 360.452 309.481 GPRESSURE: 281500 0.0630096 617.849 -184.343 270.025 551.963 206.111 -271.065 399.58 252.091 PRESSAVG: 281500 100.499 217.325 13.0927 -166.731 -80.8317 91.3681 -50.0979 188.612 1.06582 GPRESSAVG: 281500 105.405 223.538 12.8595 -167.126 -87.3995 88.4757 -46.3685 186.182 0.969455 TIMING: 281500 CPU: 871.735, 0.028121/step Wall: 871.735, 0.028121/step, 1.72241 hours remaining, 87712 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 281500 2714.7944 12077.7083 6357.0767 257.1893 -122033.8234 2176.9355 740.0313 0.0000 30830.0884 -66879.9996 300.2188 -66666.2696 -66660.2695 300.6508 247.5636 268.0390 469493.8046 6.9111 6.3250 PRESSURE: 281550 -350.478 97.5711 -254.696 190.024 -67.9026 -272.535 -149.031 -7.05704 222.073 GPRESSURE: 281550 -389.283 178.068 -290.503 202.719 78.5932 -273.656 -188.33 100.341 179.9 PRESSAVG: 281550 -92.8387 190.694 8.97511 71.4694 38.4129 -137.785 8.67087 131.214 17.1944 GPRESSAVG: 281550 -93.9558 190.394 6.04659 70.2436 42.9692 -136.036 4.78673 126.819 17.2443 ENERGY: 281550 2751.2456 11964.7465 6349.1899 250.3268 -121836.2875 2161.5181 754.9407 0.0000 30659.5737 -66944.7461 298.5583 -66729.7826 -66726.0627 300.6724 -65.4361 -43.5965 469568.9884 -12.4105 -11.2474 TCL: membrane dimensions at step 30600: {16.5690108809 -15.7462553627} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4669 4687 4726 4747 4768 4846 4900 4915 5173 5218 5284 5329 5422 5485 5494 5611 5737 5836 5905 5908 6037 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10200 10245 10293 10374 10416 10548 10671 10737 10797 14871 14880 14895 14904 14925 14928 14958 15030 15042 15054 15120 15132 15165 15267 15408 15414 15492 15555 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19540 20485 21124 22009 23035 25804 27940 30783 30834 30867 30894 30921 32708 32792 32819 34633 36642 36669 TCL: Waters to push Down: 4459 4480 4528 4552 4585 4651 4654 4717 4744 4789 4819 4855 4909 4921 4966 5068 5107 5197 5200 5224 5254 5395 5434 5548 5569 5803 5809 5875 9855 9906 9909 9912 9936 9972 10011 10128 10188 10215 10239 10287 10341 10350 10455 10545 10560 10563 10698 10722 10917 10920 14913 14916 14919 14931 14949 14973 15063 15066 15078 15249 15288 15306 15327 15396 15486 15489 15513 15522 15552 15612 15702 15711 15744 15825 15849 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19090 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19798 19900 19933 24142 24250 24403 24979 25330 25456 26653 26722 27346 27850 30792 30876 30882 30897 32738 32801 34603 34726 34732 34762 34819 36588 36657 39331 TCL: Reassign waters to push at step: 30600 PRESSURE: 281600 -94.6637 -126.556 -106.788 104.573 80.1177 -48.0462 -46.5255 -110.834 45.3158 GPRESSURE: 281600 -116.229 -57.0914 -77.6589 54.994 -15.6099 -84.7035 -79.2553 -121.983 245.527 PRESSAVG: 281600 23.3602 -60.5224 16.6126 167.895 -120.941 -153.537 104.541 -1.94734 18.6464 GPRESSAVG: 281600 25.9546 -66.4868 29.4121 160.385 -117.795 -149.38 104.225 -0.741898 24.4648 ENERGY: 281600 2768.1583 12105.2294 6300.1019 266.5490 -121785.6665 1869.5977 709.4136 0.0000 30885.3611 -66881.2555 300.7570 -66664.3967 -66668.1884 300.0644 10.2566 37.8963 469191.2961 -26.3115 -22.4584 PRESSURE: 281650 -3.0989 95.5689 -253.446 -64.8142 -474.108 364.658 -82.342 -31.0855 155.147 GPRESSURE: 281650 -15.569 94.0888 -341.083 -145.141 -401.839 334.868 -196.287 -51.5462 199.1 PRESSAVG: 281650 34.6463 -41.2798 -131.799 -27.368 -19.7529 143.732 -16.3783 -48.6421 -16.9451 GPRESSAVG: 281650 40.4979 -39.932 -148.345 -29.5213 -14.8199 143.018 -8.01398 -44.7889 -22.4762 ENERGY: 281650 2749.1760 12120.7722 6357.5620 245.5300 -121914.8363 1990.8258 720.4546 0.0000 30714.4297 -67016.0860 299.0925 -66803.4091 -66791.4275 300.4118 -107.3532 -72.7693 469288.2823 -0.6839 1.0673 TCL: membrane dimensions at step 30700: {16.5344212883 -15.7600108201} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4540 4549 4564 4573 4594 4633 4636 4648 4660 4669 4687 4726 4747 4768 4846 4900 4915 5173 5218 5284 5329 5422 5485 5611 5737 5836 5905 5908 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10200 10245 10293 10374 10416 10548 10671 10797 14871 14874 14880 14895 14904 14925 14928 14958 15030 15042 15054 15120 15132 15165 15267 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 22009 23035 25804 27940 30783 30834 30867 30894 30921 32708 32792 32819 34633 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4789 4819 4855 4909 4921 4966 5068 5107 5197 5200 5224 5254 5395 5434 5548 5686 5803 5875 9906 9909 9912 9936 9972 10011 10128 10188 10239 10287 10341 10350 10455 10518 10545 10560 10563 10680 10698 10722 10917 10920 14886 14913 14919 14931 14949 14973 15063 15066 15078 15177 15249 15288 15306 15396 15486 15489 15513 15522 15552 15612 15702 15744 15825 15849 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19324 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19798 19900 19933 24142 24250 24403 24979 25330 25456 26653 26722 27346 27850 30792 30876 30882 32738 32801 34603 34726 34732 34762 34819 36588 36657 39331 TCL: Reassign waters to push at step: 30700 PRESSURE: 281700 31.2491 144.778 -130.936 80.5588 -477.717 241.88 46.0728 -100.743 -464.737 GPRESSURE: 281700 111.366 358.651 -84.4856 -109.766 -542.259 235.71 99.1671 -88.8848 -396.073 PRESSAVG: 281700 75.1933 110.827 -133.751 -20.2637 -43.3877 478.682 41.3977 80.2827 1.91074 GPRESSAVG: 281700 72.0294 112.929 -128.562 -23.9138 -47.0931 484.043 35.1332 74.4425 3.94627 ENERGY: 281700 2788.4784 12040.5207 6321.6908 242.3887 -122205.9361 2154.1672 759.2947 0.0000 30933.7785 -66965.6171 301.2285 -66748.2278 -66755.0442 300.9036 -303.7349 -275.6553 469834.5392 11.2388 9.6275 PRESSURE: 281750 -222.133 -269.546 -50.852 -429.995 -401.65 29.0288 149.836 -4.12747 -492.932 GPRESSURE: 281750 -184.535 -160.19 -44.7601 -347.328 -294.855 0.238798 169.878 107.412 -539.864 PRESSAVG: 281750 -50.7751 80.2923 -125.021 -10.8746 -6.20633 131.093 34.396 -50.2959 49.0127 GPRESSAVG: 281750 -51.8138 78.6316 -123.487 -3.28311 -11.3618 121.881 41.7599 -45.6087 56.1529 ENERGY: 281750 2749.4322 12158.5510 6305.0402 250.8069 -121653.5130 1849.8646 722.7068 0.0000 30783.8492 -66833.2621 299.7685 -66615.9811 -66618.8559 300.5374 -372.2383 -339.7514 470419.0931 -2.6562 -2.3409 TCL: membrane dimensions at step 30800: {16.4417705462 -15.717993203} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4633 4636 4642 4660 4669 4687 4726 4747 4768 4846 4900 4915 5173 5218 5284 5329 5422 5485 5611 5737 5740 5836 5905 5908 6037 6061 9852 9888 9918 10035 10041 10047 10062 10077 10095 10200 10245 10416 10548 10671 10737 10797 14871 14874 14880 14895 14904 14925 14928 14958 15042 15054 15120 15132 15165 15267 15345 15408 15414 15492 15555 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 22009 23035 25804 27940 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4603 4651 4654 4717 4744 4789 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5395 5434 5548 5608 5803 5809 5875 9906 9909 9912 9936 9972 10011 10086 10128 10188 10287 10341 10350 10455 10545 10560 10563 10698 10722 10917 10920 14886 14913 14919 14931 14949 14973 15003 15039 15063 15078 15177 15249 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15702 15744 15825 15849 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19090 19099 19138 19141 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19594 19597 19624 19714 19759 19798 19900 19933 24142 24250 24403 24979 25423 25456 26653 26722 27346 27850 30792 30876 30882 30897 32738 32801 34603 34726 34732 34762 34819 36588 36657 39331 TCL: Reassign waters to push at step: 30800 PRESSURE: 281800 131.494 218.198 103.199 -86.9475 -1.15234 41.9216 74.298 323.801 -786.338 GPRESSURE: 281800 60.2322 301.07 34.9558 -301.668 70.736 37.303 19.887 398.585 -660.249 PRESSAVG: 281800 8.04333 52.5079 -91.407 -191.005 -30.6859 -123.014 20.9343 11.7243 -51.4302 GPRESSAVG: 281800 17.7026 46.9258 -88.3944 -194.385 -25.1398 -118.418 16.4491 8.52117 -59.3562 ENERGY: 281800 2820.0244 12035.9508 6366.8216 274.1926 -121656.5437 1806.8895 716.2066 0.0000 30755.2532 -66881.2051 299.4901 -66662.4892 -66671.0309 300.0047 -218.6654 -176.4268 470100.5108 -24.6909 -22.2645 PRESSURE: 281850 1.18828 141.447 73.5135 52.3959 197.792 -407.442 -180.26 78.418 -519.035 GPRESSURE: 281850 58.3277 245.127 73.1612 212.089 105.496 -413.494 -209.097 117.242 -413.124 PRESSAVG: 281850 64.9888 47.1044 80.9539 -181.386 19.9731 -407.216 -76.338 22.4675 -71.5194 GPRESSAVG: 281850 52.398 45.7594 73.597 -178.67 20.6336 -404.592 -73.5409 22.6058 -62.6204 ENERGY: 281850 2788.9941 12082.4350 6322.3541 259.1491 -121871.0254 2031.7584 730.4282 0.0000 30852.1347 -66803.7718 300.4335 -66586.7182 -66593.5992 299.7149 -106.6847 -83.1003 470312.2240 4.4808 3.4704 TCL: membrane dimensions at step 30900: {16.4678118643 -15.6799934157} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4642 4648 4660 4669 4687 4726 4747 4768 4846 4900 4915 5173 5218 5284 5329 5422 5485 5611 5737 5740 5836 5905 5908 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10095 10200 10242 10245 10293 10305 10416 10548 10578 10671 10737 10797 14871 14874 14880 14895 14904 14925 14928 14958 15042 15054 15120 15132 15165 15267 15345 15408 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19051 19114 19117 19126 19132 19270 19300 19315 19525 19540 20485 22009 23035 25804 30783 30834 30867 30894 30921 30945 32708 32792 34633 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4738 4744 4789 4819 4855 4897 4909 4921 4966 5068 5107 5197 5200 5224 5254 5395 5434 5548 5569 5608 5803 5809 5875 9906 9909 9912 9936 9972 10011 10128 10188 10215 10239 10287 10341 10350 10455 10461 10545 10560 10563 10590 10698 10722 10917 10920 14886 14913 14919 14931 14949 14973 15003 15063 15066 15078 15249 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15702 15825 15867 15984 16074 16083 18958 18982 19021 19030 19060 19090 19099 19138 19141 19147 19150 19165 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19594 19597 19624 19714 19759 19798 19900 19933 24142 24250 24403 24979 25423 26653 26722 27346 27850 30792 30813 30876 30882 30897 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 TCL: Reassign waters to push at step: 30900 PRESSURE: 281900 76.8871 -149.061 202.318 -136.355 645.619 -475.656 12.132 -142.53 891.463 GPRESSURE: 281900 274.617 -360.976 171.427 -105.791 657.979 -502.349 -29.3788 -27.2973 763.568 PRESSAVG: 281900 -161.18 -141.417 191.212 -141.438 -7.78453 -319.728 -20.2485 106.738 88.4733 GPRESSAVG: 281900 -161.348 -138.672 196.492 -146.078 -11.5234 -330.367 -13.3981 107.155 83.6954 ENERGY: 281900 2776.5872 12095.5277 6306.0022 263.3702 -121992.7916 2237.2394 719.6818 0.0000 30789.6556 -66804.7276 299.8251 -66585.0067 -66599.5063 300.7305 537.9898 565.3878 470373.3754 -26.8305 -29.7253 PRESSURE: 281950 -481.349 2.55662 18.9488 196.215 -16.9176 152.82 13.4497 -23.5824 -244.896 GPRESSURE: 281950 -366.964 -12.6492 -0.844027 263.471 28.145 131.288 -200.029 62.824 -319.131 PRESSAVG: 281950 -39.4378 -206.011 253.437 -90.0203 3.36775 3.8906 171.138 64.1413 -16.5799 GPRESSAVG: 281950 -31.4741 -210.99 261.075 -84.3884 6.75305 19.7064 166.058 70.4132 -26.2893 ENERGY: 281950 2764.4508 12101.6460 6275.9832 248.8938 -122212.2300 2219.2080 741.2275 0.0000 31016.2830 -66844.5376 302.0319 -66630.4555 -66622.7189 301.0386 -247.7209 -219.3168 470274.8994 -17.5500 -17.0035 TCL: membrane dimensions at step 31000: {16.4944815629 -15.6863483078} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4846 4900 4915 5173 5284 5329 5422 5485 5611 5737 5740 5836 5905 5908 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10095 10161 10200 10242 10245 10293 10416 10548 10671 10797 14871 14880 14895 14904 14925 14928 14958 15024 15042 15054 15120 15132 15267 15345 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 25804 30729 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 36642 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4744 4789 4819 4855 4909 4921 4966 5068 5107 5197 5200 5224 5254 5395 5434 5548 5569 5608 5803 5809 5875 9861 9906 9909 9912 9936 9972 10011 10188 10215 10239 10341 10350 10455 10461 10518 10545 10560 10563 10698 10722 10917 10920 11004 14886 14913 14919 14931 14949 14973 15003 15063 15066 15078 15177 15180 15186 15249 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15702 15744 15825 15849 15867 15984 16074 16083 18958 18982 19021 19030 19060 19090 19099 19138 19141 19147 19150 19165 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19798 19900 19933 24142 24250 24403 24979 25330 25423 25456 26653 26722 27346 27850 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 31000 WRITING COORDINATES TO DCD FILE AT STEP 282000 WRITING COORDINATES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 282000 188.645 -126.298 -35.6427 -90.4101 422.517 339.861 76.3455 79.7482 330.782 GPRESSURE: 282000 196.466 -87.793 -35.5201 -142.122 400.59 273.469 12.6873 -9.60785 396.144 PRESSAVG: 282000 -79.2256 -102.571 128.851 0.633984 25.9555 278.586 227.255 34.7652 -55.3248 GPRESSAVG: 282000 -80.3139 -100.947 113.962 -1.92621 15.6377 280.376 223.607 26.5254 -49.7971 TIMING: 282000 CPU: 887.167, 0.0308639/step Wall: 887.167, 0.0308639/step, 1.88613 hours remaining, 87939 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 282000 2665.7716 11911.5468 6344.3326 257.9332 -122156.4897 2203.9100 728.2957 0.0000 31119.5573 -66925.1424 303.0376 -66709.3027 -66708.1635 300.7451 313.9813 331.0665 469861.6014 -36.1983 -38.1578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 282000 PRESSURE: 282050 90.7467 379.983 -370.105 251.49 -80.4611 229.067 -145.843 -86.4476 -109.913 GPRESSURE: 282050 193.245 453.222 -391.998 181.205 -70.9903 298.178 -187.744 -149.224 -81.2182 PRESSAVG: 282050 108.82 134.688 -188.904 90.1967 -3.47843 275.289 -2.96931 -107.44 -23.3622 GPRESSAVG: 282050 101.686 144.257 -185.655 88.4203 1.21838 273.383 0.214085 -98.5539 -19.7458 ENERGY: 282050 2684.4056 12084.1295 6347.9809 268.2991 -121762.4441 1863.0645 738.6848 0.0000 30875.5840 -66900.2958 300.6618 -66685.9197 -66681.0343 300.5671 -33.2091 13.6788 470097.0599 27.3264 27.7194 TCL: membrane dimensions at step 31100: {16.4697008189 -15.7283792507} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4675 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5284 5329 5422 5485 5533 5611 5737 5740 5836 5905 5908 6037 6061 9852 9858 9888 9918 10035 10041 10047 10062 10077 10095 10200 10242 10245 10293 10374 10413 10416 10548 10671 10797 14871 14874 14880 14895 14904 14925 14928 14958 15042 15054 15120 15132 15165 15267 15408 15492 15693 15804 16086 16110 16260 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 20485 22009 25804 30783 30834 30867 30894 30921 30945 32708 32792 34633 36558 36642 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4744 4789 4819 4855 4909 4921 4966 5068 5107 5200 5224 5254 5395 5434 5548 5809 5875 9906 9909 9912 9936 9972 10011 10128 10188 10215 10239 10341 10350 10455 10461 10509 10545 10560 10563 10698 10722 10917 10920 14886 14913 14916 14919 14931 14949 14973 15063 15066 15078 15177 15180 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15702 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19084 19090 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19684 19714 19759 19798 19900 19933 20722 24142 24250 24979 25423 25456 26653 26722 27346 27598 30792 30813 30876 30882 30897 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 31100 PRESSURE: 282100 -527.506 598.865 -204.665 298.271 -122.695 -111.587 -46.7266 -44.0391 -89.0342 GPRESSURE: 282100 -509.049 507.986 -271.312 201.421 -13.0712 -39.1364 -76.8526 -122.847 -130.162 PRESSAVG: 282100 30.8714 283.76 -229.347 55.6339 56.6137 55.8727 43.8825 -63.0595 67.0692 GPRESSAVG: 282100 28.6098 270.015 -243.771 62.7907 65.4981 56.3021 49.2468 -77.5907 61.2403 ENERGY: 282100 2830.3838 12096.0277 6309.8164 257.7293 -121723.3996 1837.4034 741.9846 0.0000 30820.8906 -66829.1638 300.1292 -66610.8434 -66622.0063 300.4463 -246.4118 -217.4273 470398.3396 51.5181 51.7827 PRESSURE: 282150 -584.959 -12.8747 169.973 -231.171 179.141 135.619 -52.9086 473.924 670.777 GPRESSURE: 282150 -597.881 6.3257 193.223 -214.72 189.398 25.0146 -10.7859 520.824 723.522 PRESSAVG: 282150 64.6403 26.1721 -102.93 -221.561 -8.22965 -60.2583 -104.257 164.814 -28.2685 GPRESSAVG: 282150 63.0245 29.6452 -83.851 -229.338 -13.7756 -63.527 -118.413 168.379 -27.4116 ENERGY: 282150 2824.3180 11857.3692 6381.8172 255.9162 -122127.1915 2300.5119 742.2815 0.0000 30894.5861 -66870.3914 300.8469 -66650.9446 -66661.7202 300.8786 88.3200 105.0129 469157.9582 9.3807 7.2791 TCL: membrane dimensions at step 31200: {16.4588852923 -15.7593203186} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4549 4564 4573 4594 4636 4660 4675 4687 4726 4747 4768 4846 4900 4915 5056 5173 5284 5422 5449 5611 5737 5740 5836 5905 5908 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10095 10200 10242 10245 10293 10374 10413 10416 10548 10575 10671 10797 14871 14874 14880 14895 14904 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15693 15804 16086 16110 16260 18952 18979 19018 19117 19126 19132 19270 19300 19315 19525 21124 22009 25804 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 36558 36642 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4789 4819 4855 4909 4921 4966 5068 5107 5200 5224 5254 5395 5434 5548 5803 5809 5875 9906 9909 9912 9936 10011 10086 10128 10188 10215 10239 10341 10350 10455 10461 10545 10560 10563 10698 10722 10917 10920 14886 14913 14916 14919 14931 14949 14973 15063 15066 15078 15177 15180 15186 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15702 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19165 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19798 19900 19933 20722 24142 24250 24403 24979 25423 25456 26653 26722 27346 30792 30813 30876 30882 30897 32738 32801 32894 34603 34726 34732 34762 34819 36657 39331 TCL: Reassign waters to push at step: 31200 PRESSURE: 282200 -335.577 -229.334 162.851 -231.284 183.375 -87.3161 -101.892 64.7592 -69.636 GPRESSURE: 282200 -257.363 -321.03 57.3231 -93.0028 34.5409 -99.4177 -20.6332 -79.2672 118.101 PRESSAVG: 282200 -83.6535 -149.935 77.6522 -245.618 24.5967 -30.4105 -208.224 290.381 -2.68227 GPRESSAVG: 282200 -79.6432 -156.587 75.0633 -241.849 11.385 -29.0064 -206.062 286.767 6.87979 ENERGY: 282200 2727.4708 12102.7024 6381.5511 252.4619 -121894.1294 2071.2975 722.9692 0.0000 30900.1158 -66735.5607 300.9007 -66516.6129 -66526.9242 301.1222 -73.9462 -34.9069 468814.0144 -20.5797 -20.4595 PRESSURE: 282250 -17.5963 -3.77974 278.063 22.9718 -702.283 169.098 -143.823 -130.654 331.201 GPRESSURE: 282250 -8.21605 -44.5544 185.305 64.8711 -623.982 135.548 -282.758 -201.812 348.215 PRESSAVG: 282250 45.0468 -26.2832 418.193 -31.2596 -113.224 133.726 79.3999 4.71985 12.9109 GPRESSAVG: 282250 38.9754 -14.7642 422.441 -36.2882 -108.62 140.694 78.867 2.92909 17.856 ENERGY: 282250 2745.1119 12040.9316 6297.7774 262.0914 -122289.2187 2240.1735 744.3255 0.0000 30960.0794 -66998.7279 301.4846 -66781.7091 -66781.1404 301.3860 -129.5594 -94.6612 469215.2137 -18.4220 -17.2630 TCL: membrane dimensions at step 31300: {16.4739771556 -15.723001307} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4549 4564 4573 4594 4636 4642 4660 4669 4675 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5284 5422 5449 5611 5737 5740 5800 5836 5905 5908 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10095 10200 10242 10245 10293 10305 10374 10416 10671 10797 14871 14880 14895 14904 14925 14928 14958 14979 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15693 15804 16086 16110 16260 18952 18979 19018 19117 19126 19132 19270 19300 19315 19486 19525 19540 21124 22009 25804 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 36642 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4789 4819 4855 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9903 9906 9909 9912 9936 9972 10011 10086 10188 10215 10239 10341 10350 10455 10461 10509 10545 10560 10563 10698 10722 10920 14886 14913 14916 14919 14931 14949 14973 15063 15066 15078 15177 15186 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15702 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19798 19900 19933 20722 24142 24250 24979 25423 25456 26110 26653 26722 27346 30792 30813 30876 30882 32801 32894 34603 34726 34732 34762 34819 36657 39331 TCL: Reassign waters to push at step: 31300 PRESSURE: 282300 469.139 -108.927 82.9184 -75.6618 168.775 -67.9702 -227.69 -328.215 289.222 GPRESSURE: 282300 392.321 -132.58 -36.6129 86.3827 223.115 -53.5818 -233.064 -311.15 404.419 PRESSAVG: 282300 88.9123 35.1402 174.872 63.1207 22.2294 65.7708 -196.853 -272.11 0.718928 GPRESSAVG: 282300 94.2136 43.4841 171.652 56.122 27.8258 71.9182 -193.083 -277.52 -5.37379 ENERGY: 282300 2754.0499 12083.7632 6271.2195 249.2617 -122071.0368 2178.9931 758.3541 0.0000 30822.6007 -66952.7945 300.1459 -66734.7116 -66741.6562 300.7453 309.0451 339.9517 469068.6288 37.2869 38.8885 PRESSURE: 282350 -161.838 1.91547 -215.037 -66.9929 -262.159 -141.849 -169.562 -198.255 -235.306 GPRESSURE: 282350 -124.863 -82.7789 -135.899 -178.508 -173.313 -165.946 36.6294 -285.651 -234.761 PRESSAVG: 282350 -143.39 49.745 -74.5539 34.2072 34.5161 5.06971 -203.429 -153.048 33.8286 GPRESSAVG: 282350 -145.017 38.6129 -79.0995 28.1895 34.5217 -12.3572 -199.926 -157.472 40.5392 ENERGY: 282350 2719.3173 12036.8622 6304.1148 257.4803 -121935.3864 2027.9020 727.4890 0.0000 30986.6574 -66875.5633 301.7434 -66660.0823 -66657.0361 300.7149 -219.7679 -177.6457 469350.4242 -25.0152 -23.3187 TCL: membrane dimensions at step 31400: {16.5447675108 -15.7332226772} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4633 4636 4660 4669 4675 4687 4726 4747 4768 4846 4900 4915 5056 5173 5284 5422 5449 5485 5611 5737 5740 5800 5836 5905 5908 5968 6037 6055 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10095 10200 10242 10245 10293 10305 10374 10416 10548 10671 10797 14871 14880 14895 14904 14925 14928 14958 14979 15042 15054 15120 15132 15165 15324 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19117 19126 19132 19270 19300 19315 19540 21124 22009 23035 25804 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 36558 36642 36669 47077 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4744 4789 4819 4855 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9861 9903 9906 9909 9912 9936 10011 10128 10188 10239 10287 10341 10350 10455 10461 10509 10545 10560 10563 10698 10722 10917 10920 10977 14886 14913 14916 14919 14949 14973 15039 15063 15066 15078 15177 15180 15186 15249 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15744 15825 15867 15957 15984 16074 16083 16104 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19798 19900 19933 24142 24250 24403 24979 25330 25423 25456 26653 26722 27346 30792 30813 30876 30882 30897 32801 32894 34603 34726 34732 34762 34819 36657 39331 43252 TCL: Reassign waters to push at step: 31400 PRESSURE: 282400 45.4089 -25.2827 198.048 -206.168 -220.289 -341.333 265.549 -255.538 -162.247 GPRESSURE: 282400 16.2453 -97.913 163.872 -161.804 -149.668 -287.224 107.299 -219.389 -121.994 PRESSAVG: 282400 27.1489 73.7502 -20.6809 -121.889 48.3475 -124.064 45.8282 -76.537 -47.8001 GPRESSAVG: 282400 28.8794 85.796 -9.14843 -122.094 47.0207 -112.079 40.4405 -73.7294 -46.9162 ENERGY: 282400 2798.6913 12005.3656 6336.7484 261.8621 -121665.6635 1959.0960 722.4205 0.0000 30777.7935 -66803.6860 299.7095 -66588.4530 -66586.2717 300.6224 -112.3757 -85.1389 469620.2014 9.2321 9.6613 PRESSURE: 282450 -227.532 203.884 329.98 332.111 4.61326 259.207 128.025 213.898 -73.6018 GPRESSURE: 282450 -156.339 -4.86266 414.833 334.826 24.8595 206.44 116.445 237.735 -104.206 PRESSAVG: 282450 -38.5289 -53.4194 47.918 -77.9841 -48.6125 81.5304 2.63111 93.0668 17.7365 GPRESSAVG: 282450 -38.9957 -67.6017 37.8886 -83.0784 -54.4425 85.7367 -0.696327 86.2171 18.8211 ENERGY: 282450 2774.8831 12056.4914 6346.3794 244.8697 -121885.7920 2057.9213 730.5960 0.0000 30734.6310 -66940.0202 299.2892 -66721.4234 -66729.0005 300.6152 -98.8400 -78.5619 469512.1870 -23.1350 -24.8724 TCL: membrane dimensions at step 31500: {16.545374349 -15.7005342316} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4540 4549 4564 4573 4594 4636 4660 4663 4669 4687 4726 4747 4768 4846 4900 4915 5056 5173 5230 5284 5329 5422 5449 5485 5611 5737 5740 5800 5836 5905 5908 5968 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10095 10200 10242 10245 10293 10374 10416 10548 10575 10671 10797 14871 14874 14880 14895 14904 14925 14928 14958 14979 15042 15120 15132 15324 15408 15492 15693 15804 16086 16110 16260 18949 18952 18979 19018 19117 19126 19132 19270 19300 19315 19486 19525 19540 21124 23035 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4789 4819 4855 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9903 9906 9909 9912 9936 10011 10128 10188 10239 10341 10350 10455 10461 10509 10518 10545 10560 10563 10698 10722 10917 10920 14886 14913 14916 14919 14931 14949 14973 15039 15063 15066 15078 15177 15180 15186 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19798 19900 19933 20722 24142 24250 24403 24979 25423 25456 26653 26722 27346 30792 30813 30876 30882 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 43252 TCL: Reassign waters to push at step: 31500 PRESSURE: 282500 112.412 -195.481 46.0959 25.9744 -918.082 118.21 -130.798 37.4659 -123.892 GPRESSURE: 282500 133.983 -165.033 29.2416 -39.1291 -897.534 171.62 -119.907 57.9642 -21.7685 PRESSAVG: 282500 28.4339 -65.2304 197.019 106.467 -91.4647 -56.3897 -65.1991 -153.284 -61.4718 GPRESSAVG: 282500 26.0135 -69.157 193.947 112.778 -92.1544 -64.4324 -58.0315 -140.238 -59.8463 TIMING: 282500 CPU: 901.115, 0.0278962/step Wall: 901.115, 0.0278962/step, 1.70089 hours remaining, 87721 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 282500 2789.2118 11970.1346 6287.5150 249.4895 -121947.3623 2011.2848 724.7047 0.0000 30920.4413 -66994.5806 301.0986 -66776.9923 -66781.9517 299.5870 -309.8540 -261.7734 469285.7686 -41.5009 -41.9957 PRESSURE: 282550 276.335 -93.6501 -229.689 125.735 139.608 258.632 -276.62 -139.734 303.729 GPRESSURE: 282550 237.731 -110.448 -215.323 93.9646 156.167 146.567 -375.312 28.2166 384.775 PRESSAVG: 282550 -48.833 -276.056 72.2356 -90.6174 -5.50118 187.88 -76.6723 24.4367 -25.7416 GPRESSAVG: 282550 -44.8512 -266.097 75.28 -94.5 -9.84473 195.848 -81.0927 29.5128 -25.9973 ENERGY: 282550 2736.3627 12071.7571 6304.3758 279.7747 -122198.3166 2365.8243 723.7896 0.0000 30837.3211 -66879.1112 300.2892 -66665.3600 -66656.1448 300.0565 239.8907 259.5573 468152.7442 -26.6919 -26.8977 TCL: membrane dimensions at step 31600: {16.5485413148 -15.68387127} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4549 4564 4573 4594 4633 4636 4660 4663 4669 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5284 5422 5449 5611 5737 5740 5800 5836 5905 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10077 10095 10200 10242 10245 10293 10305 10416 10548 10575 10671 10740 10797 14871 14874 14880 14895 14904 14925 14928 14958 14979 15042 15054 15120 15132 15165 15267 15324 15408 15492 15693 15804 16086 16110 16260 18952 18979 19018 19117 19126 19132 19270 19300 19315 19486 19525 19540 20485 21124 22009 25804 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 36558 36642 36669 TCL: Waters to push Down: 4459 4528 4552 4585 4651 4654 4717 4789 4819 4855 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9906 9909 9912 9936 9972 10011 10065 10086 10188 10239 10290 10341 10350 10455 10461 10518 10545 10560 10563 10698 10722 10920 10977 14886 14913 14916 14919 14949 14973 15063 15066 15078 15177 15180 15186 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15642 15702 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19090 19099 19138 19141 19147 19150 19165 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19798 19900 19933 20722 24142 24250 24403 24979 25423 25456 26653 26722 27346 30792 30813 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36567 36588 36657 39331 TCL: Reassign waters to push at step: 31600 PRESSURE: 282600 -434.678 75.1213 -146.178 209.05 -29.9863 554.768 -7.13529 174.049 66.1899 GPRESSURE: 282600 -377.496 -37.521 -333.214 35.6004 16.0898 388.072 63.2455 161.58 28.5051 PRESSAVG: 282600 40.6991 -171.335 -85.0792 62.2731 -70.3114 453.88 -16.6415 -20.5283 -47.7421 GPRESSAVG: 282600 40.5424 -176.574 -92.0377 57.8148 -64.1053 436.422 -12.7206 -30.1134 -49.0143 ENERGY: 282600 2821.2323 12053.0066 6316.6315 261.7070 -121862.0307 2018.1845 723.6794 0.0000 30879.8588 -66787.7305 300.7034 -66570.8905 -66570.7326 300.8021 -132.8248 -110.9669 468343.6560 -25.7848 -24.1924 PRESSURE: 282650 71.7154 -332.537 -71.2007 -336.712 728.851 -33.8485 146.403 -68.7507 294.175 GPRESSURE: 282650 23.7973 -289.604 -148.724 -324.793 856.204 -72.377 186.366 -25.4653 314.84 PRESSAVG: 282650 -10.434 -56.2995 -63.879 -56.2604 53.3068 203.449 152.508 -51.5518 27.7697 GPRESSAVG: 282650 -11.4759 -42.6033 -66.7772 -56.1718 60.7358 205.25 158.377 -33.5541 21.8044 ENERGY: 282650 2733.4085 12127.6660 6335.2021 237.5775 -121900.1473 2145.9101 691.2537 0.0000 30864.3237 -66764.8056 300.5522 -66545.1798 -66555.7796 300.9131 364.9139 398.2804 467753.7727 23.5475 23.6881 TCL: membrane dimensions at step 31700: {16.4856052686 -15.6146737609} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4663 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5284 5422 5449 5611 5737 5740 5800 5836 5905 6037 6061 9849 9852 9858 9888 9918 10035 10047 10062 10077 10095 10161 10200 10242 10245 10293 10374 10416 10548 10575 10671 10797 14871 14874 14880 14895 14904 14925 14928 14958 14979 15042 15054 15120 15132 15165 15324 15408 15414 15492 15693 15804 16086 16110 16260 18952 18979 19018 19117 19126 19132 19270 19300 19315 19486 19525 19540 20485 21124 25804 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4789 4819 4855 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9855 9861 9903 9906 9909 9912 9936 9972 10011 10065 10086 10188 10239 10290 10341 10350 10455 10461 10518 10545 10560 10563 10698 10722 10917 10920 14886 14913 14916 14919 14931 14949 14973 15063 15066 15078 15177 15180 15186 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15642 15702 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19090 19099 19138 19141 19147 19150 19165 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24403 24979 25423 25456 26653 26722 27346 30792 30813 30876 30882 32738 32801 32894 34603 34726 34732 34762 34819 36567 36657 39331 TCL: Reassign waters to push at step: 31700 PRESSURE: 282700 234.374 250.385 289.488 223.617 479.23 25.3268 94.6992 377.745 10.8728 GPRESSURE: 282700 183.032 283.22 397.537 247.86 423.538 -24.8216 90.9402 367.35 200.788 PRESSAVG: 282700 -116.699 -24.0352 304.851 -31.5197 2.91461 11.0012 322.141 216.8 -22.2998 GPRESSAVG: 282700 -119.23 -26.9001 304.724 -31.8121 -8.92815 11.5929 307.87 209 -15.1311 ENERGY: 282700 2751.4540 12005.7767 6283.0935 230.6629 -122046.5765 2336.4916 717.2963 0.0000 30726.0557 -66995.7458 299.2057 -66774.9875 -66790.3502 300.5494 241.4925 269.1196 467891.5002 -45.3616 -47.7631 PRESSURE: 282750 -1219.52 -117.894 147.897 -198.673 -240.492 -48.9773 -262.384 278.394 -346.883 GPRESSURE: 282750 -1133.69 -254.646 216.487 -132.094 -125.926 -189.686 -321.792 307.013 -465.733 PRESSAVG: 282750 63.6502 73.096 234.877 3.53164 14.6728 -66.1886 -67.3238 283.119 -39.5716 GPRESSAVG: 282750 68.103 73.8431 243.901 -5.14977 14.1829 -68.7889 -64.2665 281.375 -41.502 ENERGY: 282750 2829.1894 12162.1514 6275.1120 261.5984 -121892.5640 1913.9929 727.8381 0.0000 30767.1021 -66955.5797 299.6054 -66737.7992 -66741.8919 300.3770 -602.2971 -575.1177 467664.5562 12.9171 13.5947 TCL: membrane dimensions at step 31800: {16.4881058665 -15.5592894491} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4663 4669 4675 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5284 5422 5611 5737 5740 5800 5836 5905 6037 6061 9849 9852 9888 9918 10035 10047 10062 10077 10095 10200 10242 10245 10293 10374 10416 10671 10740 10797 14871 14874 14880 14895 14904 14925 14928 14958 15042 15054 15120 15165 15324 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19396 19486 19525 19540 21124 22009 23035 25804 28144 30783 30867 30894 30921 30945 32708 32819 34633 36558 36642 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4789 4807 4819 4855 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9861 9903 9906 9909 9912 9936 9972 10011 10065 10086 10128 10188 10239 10290 10341 10350 10455 10461 10518 10545 10560 10563 10698 10722 10917 10920 14913 14916 14919 14931 14949 15039 15063 15066 15078 15177 15180 15186 15249 15282 15285 15288 15306 15363 15396 15438 15486 15489 15513 15522 15552 15612 15642 15702 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19090 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19798 19900 19933 20722 24142 24403 24979 26653 26722 27346 27598 30792 30813 30876 30882 32738 34603 34726 34732 34762 36567 36657 39331 TCL: Reassign waters to push at step: 31800 PRESSURE: 282800 78.0652 -72.6078 -246.895 -95.0232 84.3408 43.4767 -451.752 92.863 488.041 GPRESSURE: 282800 40.9197 -103.958 -339.675 -197.844 126.386 77.108 -404.125 162.319 568.139 PRESSAVG: 282800 -96.2526 -108.449 -4.0576 -167.091 -43.5106 -187.717 -362.569 52.106 -86.0302 GPRESSAVG: 282800 -100.355 -112.084 -10.4275 -165.35 -35.4742 -185.432 -366.011 42.9176 -91.7287 ENERGY: 282800 2712.5607 12085.3079 6282.0615 252.8180 -121846.8142 1957.1942 704.0913 0.0000 30896.7591 -66956.0215 300.8680 -66739.9349 -66740.3997 301.1449 216.8156 245.1485 467494.4324 -75.2645 -75.8527 PRESSURE: 282850 -426.38 -73.4314 -181.101 -166.179 -127.127 26.2348 -2.90066 -284.063 -33.9559 GPRESSURE: 282850 -330.048 21.076 -199.144 -51.471 -269.223 4.68951 25.6211 -357.933 52.2362 PRESSAVG: 282850 68.8801 74.4632 -377.563 24.2823 16.6168 102.833 -359.826 -44.7722 49.7768 GPRESSAVG: 282850 71.0173 76.6266 -384.428 35.4299 6.70402 100.876 -352.187 -24.8515 52.9168 ENERGY: 282850 2792.4864 12033.8982 6282.2801 240.0916 -121813.8093 1830.8349 737.4082 0.0000 30856.0486 -67040.7611 300.4716 -66826.9092 -66818.4952 300.0208 -195.8209 -182.3451 467508.6740 45.0912 43.5460 TCL: membrane dimensions at step 31900: {16.4694628675 -15.5767198315} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5218 5284 5422 5611 5737 5740 5800 5836 5905 6037 6055 6061 9852 9888 9918 10035 10047 10062 10077 10095 10200 10242 10245 10293 10413 10416 10548 10671 10737 10740 10797 14871 14880 14895 14904 14925 14928 14958 14979 15042 15054 15120 15132 15165 15324 15408 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19093 19117 19126 19132 19270 19300 19315 19486 19540 21124 22009 23035 25804 28144 30783 30867 30894 30921 30945 32708 32819 34633 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4717 4789 4807 4819 4855 4909 4921 4966 5068 5200 5224 5254 5395 5425 5434 5548 5803 5809 5875 9906 9909 9912 9936 9972 10011 10065 10086 10188 10239 10290 10341 10350 10455 10461 10518 10545 10560 10563 10698 10722 10917 10920 14913 14916 14919 14931 14949 15039 15066 15078 15087 15177 15180 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15642 15702 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19090 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19900 19933 20722 24142 24250 24979 25330 25423 26110 26653 26722 27346 27598 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 36567 36588 36657 39331 TCL: Reassign waters to push at step: 31900 PRESSURE: 282900 160.872 -147.004 -221.884 -64.6546 180.683 114.626 18.5946 -123.612 -65.3465 GPRESSURE: 282900 247.977 -321.439 -278.272 -96.5349 192.096 196.83 -18.2809 -128.435 -65.5853 PRESSAVG: 282900 -106.324 -162.481 -126.277 -180.178 -13.5962 158.183 83.5801 -91.3593 25.1598 GPRESSAVG: 282900 -104.767 -161.945 -123.603 -173.139 -22.522 163.642 82.5655 -96.6036 25.6336 ENERGY: 282900 2771.8003 12157.6013 6329.7077 258.3756 -122058.7125 1982.9305 690.8183 0.0000 30924.2637 -66943.2151 301.1359 -66724.8490 -66734.3803 300.9928 92.0695 124.8291 467243.0857 -31.5869 -33.8852 PRESSURE: 282950 192.009 -42.0723 -274.356 96.0291 -608.241 60.3506 36.7384 52.5327 -717.296 GPRESSURE: 282950 258.01 -72.051 -334.962 123.124 -632.399 8.40656 84.5516 127.82 -682.337 PRESSAVG: 282950 29.8919 -182.927 -100.382 -70.9139 -60.277 123.352 138.072 -0.136095 14.1997 GPRESSAVG: 282950 24.6712 -186.241 -103.79 -79.5507 -63.6354 122.661 147.509 -3.84993 18.3731 ENERGY: 282950 2813.2904 12028.8676 6292.3348 263.0716 -122016.9834 2195.5283 730.2044 0.0000 30607.1945 -67086.4918 298.0483 -66868.4819 -66875.0941 300.2352 -377.8426 -352.2419 467978.6550 -5.3951 -6.8637 TCL: membrane dimensions at step 32000: {16.4647616314 -15.5577509035} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4675 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5218 5230 5284 5422 5449 5611 5737 5740 5836 5905 6037 6061 9852 9888 9918 10035 10041 10047 10062 10077 10095 10200 10242 10245 10293 10374 10413 10416 10548 10671 10737 10797 14871 14874 14880 14895 14904 14925 14928 14958 14979 15042 15054 15120 15132 15165 15324 15408 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19270 19300 19315 19486 19540 21124 22009 23035 25804 28144 30783 30867 30894 30921 30945 32708 32819 34633 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4480 4552 4585 4651 4654 4717 4789 4807 4819 4855 4897 4909 4921 4966 5011 5068 5200 5224 5254 5395 5434 5548 5803 5875 9906 9909 9912 9936 9972 10011 10065 10188 10215 10239 10290 10341 10350 10455 10461 10545 10560 10563 10698 10722 10917 10920 10977 14886 14913 14916 14919 14931 14949 15039 15066 15078 15177 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15642 15744 15825 15867 15984 16074 16083 18958 18982 19021 19030 19060 19090 19099 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19813 19900 19933 24142 24250 24403 24979 25330 25456 26653 26722 27346 27598 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 36657 39331 TCL: Reassign waters to push at step: 32000 PRESSURE: 283000 39.1562 299.23 -65.5298 142.842 477.867 -33.6393 113.849 -141.992 122.135 GPRESSURE: 283000 -54.2553 287.095 -69.4853 227.755 634.028 19.6985 182.809 -115.124 152.076 PRESSAVG: 283000 31.977 -78.6891 -24.883 -64.5401 45.8672 221.965 210.654 185.208 -49.7512 GPRESSAVG: 283000 30.327 -78.4793 -28.2825 -57.7769 51.8382 211.849 214.256 192.356 -54.8935 TIMING: 283000 CPU: 915.23, 0.0282295/step Wall: 915.23, 0.0282295/step, 1.71729 hours remaining, 87821 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 283000 2751.5661 11973.1576 6288.3443 260.2107 -121971.6471 2080.4375 733.4499 0.0000 30795.8756 -67088.6054 299.8856 -66874.9352 -66866.0796 299.9572 213.0528 243.9497 468112.8896 9.3644 9.0906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 283000 WRITING COORDINATES TO DCD FILE AT STEP 283000 WRITING COORDINATES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 283050 109.044 263.609 -101.971 -50.0574 -116.203 -105.586 -68.2782 -181.836 89.5318 GPRESSURE: 283050 165.914 133.271 -88.3004 -113.481 -159.799 -232.809 -19.6545 -59.5713 198.24 PRESSAVG: 283050 58.4956 165.315 -5.75974 -101.136 -18.8215 184.03 113.629 64.3246 -13.2781 GPRESSAVG: 283050 67.3684 158.953 -2.55314 -106.115 -20.3657 186.408 116.526 65.0757 -19.29 ENERGY: 283050 2734.4881 12037.2368 6293.3525 243.0827 -121947.0055 2029.2938 708.5354 0.0000 30732.1791 -67168.8370 299.2654 -66949.3673 -66962.4395 300.1513 27.4576 68.1183 467470.6322 8.7987 9.2376 TCL: membrane dimensions at step 32100: {16.4983625161 -15.6262170032} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4534 4549 4564 4573 4594 4636 4660 4663 4669 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5218 5230 5284 5422 5611 5737 5740 5836 5905 6037 6061 9849 9852 9888 9918 10035 10041 10047 10062 10077 10095 10161 10200 10242 10245 10293 10374 10413 10416 10548 10671 10737 10740 10797 10851 14871 14880 14895 14904 14925 14928 14958 14979 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 21124 22009 23035 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4480 4552 4585 4651 4654 4717 4738 4789 4807 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5425 5434 5548 5569 5803 5875 9861 9906 9909 9912 9936 9972 10011 10086 10128 10188 10239 10290 10341 10350 10455 10461 10518 10545 10560 10563 10698 10722 10917 10920 10977 14886 14913 14916 14919 14931 14949 15039 15063 15066 15078 15177 15180 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15642 15702 15744 15825 15867 15984 16074 16083 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19813 19900 19933 20722 24142 24250 24403 24979 25330 25456 26653 26722 27346 27598 27850 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 36567 36657 39331 TCL: Reassign waters to push at step: 32100 PRESSURE: 283100 802.987 293.158 155.504 14.9231 791.411 -99.5726 145.808 -367.444 112.697 GPRESSURE: 283100 808.27 456.571 -152.617 -39.1329 901.311 -187.478 95.7848 -357.085 87.0686 PRESSAVG: 283100 -39.7939 200.624 -67.9463 -120.282 -48.3869 37.2416 -39.1698 -73.2904 59.0664 GPRESSAVG: 283100 -50.2769 198.184 -64.3226 -111.057 -46.6386 45.0701 -52.8176 -86.5461 64.9283 ENERGY: 283100 2770.3644 12001.9081 6349.5182 255.5889 -122309.2463 2172.5804 730.6334 0.0000 30864.2075 -67164.4454 300.5510 -66949.1542 -66945.3132 299.3189 569.0316 598.8833 465972.6299 -9.7048 -10.6624 PRESSURE: 283150 -337.527 -612.774 -474.618 -568.613 355.573 -79.1461 -511.198 -285.128 -261.463 GPRESSURE: 283150 -209.456 -433.498 -550.301 -483.177 439.979 -61.3824 -407.521 -204.861 -381.343 PRESSAVG: 283150 87.729 -34.3659 -287.053 -158.466 4.19808 106.88 -312.859 -196.321 -83.6561 GPRESSAVG: 283150 87.589 -25.5166 -305.478 -158.556 2.87403 95.604 -297.391 -192.82 -88.4883 ENERGY: 283150 2771.7412 11977.1725 6294.3329 245.4544 -122022.0037 2080.3388 723.2042 0.0000 30956.7680 -66972.9917 301.4524 -66756.1057 -66760.9915 299.8786 -81.1388 -50.2732 466502.5678 2.7570 0.6582 TCL: membrane dimensions at step 32200: {16.5168058007 -15.6039957619} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4663 4669 4675 4687 4726 4747 4768 4846 4900 4915 5056 5173 5218 5230 5284 5329 5422 5449 5611 5626 5737 5740 5836 5905 5968 6037 6055 6061 9849 9852 9888 9918 10035 10047 10062 10077 10095 10161 10200 10224 10242 10245 10293 10374 10413 10416 10548 10671 10740 10797 10851 14871 14880 14895 14904 14925 14928 14958 14979 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 20485 21124 23035 25804 28144 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4480 4552 4585 4651 4654 4717 4738 4789 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5395 5425 5434 5548 5686 5803 5875 9906 9909 9912 9936 9972 10011 10086 10128 10188 10239 10290 10341 10350 10455 10461 10545 10560 10698 10722 10920 10977 14886 14913 14919 14931 14949 15039 15063 15066 15078 15177 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15642 15702 15744 15825 15867 15984 16074 16083 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19798 19813 19900 19933 20722 24142 24250 24403 24979 25423 25456 26653 26722 27346 27850 30792 30813 30876 30882 32738 34603 34726 34732 34762 36657 39331 TCL: Reassign waters to push at step: 32200 PRESSURE: 283200 309.083 -328.622 150.781 -109.11 163.429 46.5578 -77.8263 29.2361 -303.274 GPRESSURE: 283200 271.143 -291.256 228.01 -270.64 100.675 -46.6209 94.9746 38.6649 -103.892 PRESSAVG: 283200 38.7667 -249.879 -92.5103 -66.8593 9.42405 -41.8278 -213.991 -108.921 -2.23201 GPRESSAVG: 283200 42.4908 -249.651 -94.521 -69.4532 -1.84302 -36.8071 -205.4 -108.548 -1.49867 ENERGY: 283200 2763.2096 12095.3188 6275.5427 249.1835 -122172.9801 2182.9519 700.6075 0.0000 30911.4529 -66994.7131 301.0111 -66775.2793 -66788.8068 300.8877 56.4125 89.3084 466150.0126 15.3196 13.0497 PRESSURE: 283250 -102.668 -65.1009 676.959 -31.4152 -31.1096 -343.686 251.938 -259.226 -251.057 GPRESSURE: 283250 -160.678 -98.4926 667.96 119.495 -34.6709 -348.025 77.3377 -283.998 -140.198 PRESSAVG: 283250 22.6282 -240.137 316.541 -40.8557 81.8008 -130.749 -29.6586 -95.3496 -84.2176 GPRESSAVG: 283250 7.49874 -247.972 323.474 -36.3697 86.3506 -138.097 -35.6374 -97.8433 -73.9444 ENERGY: 283250 2830.1661 12106.0613 6285.6898 249.3222 -122254.7242 2094.6272 757.1895 0.0000 30861.4642 -67070.2040 300.5243 -66854.7236 -66847.8895 301.4531 -128.2780 -111.8489 466314.0046 6.7371 6.6350 TCL: membrane dimensions at step 32300: {16.4971314427 -15.6246763502} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4663 4669 4675 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5218 5230 5284 5422 5449 5611 5626 5737 5740 5836 5905 5968 6037 6055 6061 9849 9852 9888 9918 10035 10041 10047 10062 10077 10095 10200 10242 10245 10293 10374 10413 10416 10548 10671 10737 10797 10851 14871 14880 14895 14904 14925 14928 14958 14979 14982 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 20485 21124 22009 23035 23800 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4480 4552 4585 4651 4654 4717 4738 4789 4807 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5395 5434 5548 5569 5803 5809 5875 9861 9906 9909 9912 9936 9972 10188 10239 10290 10341 10350 10461 10545 10560 10563 10698 10722 10920 10977 14886 14913 14919 14931 14949 14973 15039 15063 15066 15078 15177 15180 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15642 15702 15744 15825 15849 15867 15948 15984 16074 16083 18958 18982 19021 19048 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19813 19900 19933 24142 24250 24403 24979 25330 25423 25456 26653 26722 27346 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 36567 36657 39331 TCL: Reassign waters to push at step: 32300 PRESSURE: 283300 29.9975 158.302 82.254 -40.3621 -203.124 438.571 25.4057 487.083 241.322 GPRESSURE: 283300 17.2396 172.159 3.64793 -47.0061 -145.194 396.233 23.0764 336.028 281.857 PRESSAVG: 283300 -113.502 -105.123 531.378 -162.527 24.2914 9.76756 207.156 87.1703 62.1169 GPRESSAVG: 283300 -109.653 -95.0229 528.258 -160.749 21.8749 13.039 206.274 85.0742 55.865 ENERGY: 283300 2739.8269 12026.7848 6246.7126 251.8202 -121965.9133 1920.3165 714.1480 0.0000 30992.9630 -67073.3413 301.8048 -66856.4082 -66858.3943 300.5484 22.7319 51.3008 467208.2406 -9.0313 -10.6379 PRESSURE: 283350 -364.479 119.376 -708.273 -98.3198 -82.4277 225.911 -262.642 286.354 -122.189 GPRESSURE: 283350 -398.493 101.426 -808.274 -154.029 -99.4796 427.148 -134.388 269.858 -43.0495 PRESSAVG: 283350 78.8064 51.7702 -35.1718 -162.54 73.7653 285.668 172.043 362.047 52.7571 GPRESSAVG: 283350 81.0809 53.4292 -33.8002 -152.555 75.3783 283.752 164.249 364.607 51.3114 ENERGY: 283350 2763.8485 11975.5882 6251.1888 259.7496 -121860.3660 2040.0016 727.5983 0.0000 30829.9240 -67012.4669 300.2172 -66801.2805 -66781.3057 300.3483 -189.6986 -180.3408 467706.7168 68.4429 69.2569 LDB: TIME 935.47 LOAD: AVG 2.57254 MAX 2.74912 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.687241 LDB: TIME 935.472 LOAD: AVG 2.57254 MAX 2.62301 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.687241 TCL: membrane dimensions at step 32400: {16.4646730088 -15.6451345653} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4675 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5218 5230 5284 5329 5422 5449 5611 5737 5740 5836 5905 6037 6055 6061 9849 9852 9888 9918 10035 10041 10047 10062 10077 10095 10200 10242 10293 10413 10416 10548 10671 10797 10851 14871 14880 14895 14904 14925 14928 14958 14979 15042 15054 15120 15165 15267 15324 15408 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 21124 22009 23035 23800 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4717 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5425 5434 5548 5569 5803 5875 9906 9909 9912 9936 9972 10011 10065 10188 10239 10290 10341 10350 10455 10461 10545 10560 10563 10698 10722 10920 10977 14886 14913 14919 14931 14949 14973 15039 15063 15066 15078 15087 15177 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15642 15825 15867 15948 15957 15984 16074 16083 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19900 19933 24142 24403 24979 25423 25456 26653 26722 27346 27598 30792 30813 30876 30882 30897 32738 32801 32894 34603 34726 34732 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 32400 PRESSURE: 283400 273.443 -115.596 -444.641 -204.682 -2.95119 39.4124 -21.8153 116.133 -382.593 GPRESSURE: 283400 263.928 -121.223 -343.203 -112.676 149.611 -102.767 -93.9859 117.033 -417.4 PRESSAVG: 283400 3.36848 162.977 -486.219 -17.3983 25.732 223.518 100.294 264.75 -51.6232 GPRESSAVG: 283400 2.54136 164.993 -489.66 -15.2225 31.1744 228.526 114.104 276.902 -58.8263 ENERGY: 283400 2732.5277 12212.0140 6269.5699 266.2326 -121621.4569 1669.6362 730.7001 0.0000 30658.6643 -67082.1120 298.5495 -66864.2078 -66869.2328 299.9933 -37.3673 -1.2868 467222.7242 -7.5076 -8.3702 PRESSURE: 283450 -140.966 -95.0945 -217.532 4.25225 -18.0967 -40.316 -205.987 -163.001 660.172 GPRESSURE: 283450 -150.069 -112.505 -281.95 -31.0603 93.9266 -23.2284 -212.319 -92.476 663.739 PRESSAVG: 283450 -49.1532 -132.242 -214.918 -113.559 70.4666 38.6871 -34.0578 30.1708 34.8553 GPRESSAVG: 283450 -51.2487 -123.317 -208.04 -113.418 68.3331 39.7739 -55.6813 12.6298 31.4323 ENERGY: 283450 2778.0681 12110.8047 6273.8090 255.5326 -121958.1973 2120.1634 732.2743 0.0000 30736.1578 -66951.3873 299.3041 -66735.6386 -66735.6960 300.2284 167.0363 202.5321 466786.3500 18.7229 16.1723 TCL: membrane dimensions at step 32500: {16.4239761442 -15.6146028239} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4675 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5218 5230 5284 5422 5449 5611 5737 5740 5836 5905 6037 6055 6061 9849 9852 9888 9918 10035 10041 10047 10062 10077 10095 10200 10293 10413 10416 10548 10575 10671 10740 10797 10851 14871 14880 14904 14925 14928 15042 15054 15120 15165 15324 15408 15492 15555 15693 15804 16110 16260 18949 18952 18979 19018 19093 19114 19117 19126 19132 19270 19300 19315 19486 19540 22009 23035 23800 25804 30783 30867 30894 30921 30945 32708 32819 34633 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4717 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5278 5395 5434 5548 5569 5686 5803 5809 5875 9861 9906 9909 9912 9936 9972 10011 10188 10215 10239 10290 10341 10350 10455 10461 10518 10545 10560 10698 10722 10917 10920 10977 14886 14913 14919 14931 14949 14973 15039 15063 15066 15078 15177 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15642 15702 15744 15825 15867 15957 15984 16074 16083 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19759 19900 19933 24142 24250 24403 24979 25423 25456 26293 26653 26722 27346 27598 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 32500 PRESSURE: 283500 -268.332 -311.994 -101.156 -267.291 -474.375 156.957 -384.7 -65.6076 331.866 GPRESSURE: 283500 -285.451 -431.766 -179.825 -206.349 -407.068 135.688 -505.056 111.562 376.585 PRESSAVG: 283500 41.8648 -133.306 -35.4657 -39.6771 -20.2073 7.73941 -208.746 -156.906 114.816 GPRESSAVG: 283500 41.3331 -141.342 -33.3739 -39.1498 -16.2293 -0.944516 -198.583 -135.247 115.371 TIMING: 283500 CPU: 929.363, 0.0282673/step Wall: 929.363, 0.0282673/step, 1.71567 hours remaining, 87688 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 283500 2794.5796 12064.5276 6312.6016 247.5589 -121779.8791 2037.7350 763.6474 0.0000 30633.7187 -66925.5102 298.3066 -66709.2364 -66706.0536 300.2252 -136.9472 -105.3118 467282.1764 45.4911 46.8249 PRESSURE: 283550 484.765 -94.5696 65.3578 -212.658 489.379 -301.827 14.9823 -363.336 305.523 GPRESSURE: 283550 453.497 -188.14 120.505 -213.65 555.29 -277.903 65.1979 -431.533 379.486 PRESSAVG: 283550 102.271 -163.213 71.0207 -211.18 31.5595 74.1433 -116.641 -84.1342 -30.2589 GPRESSAVG: 283550 99.573 -151.804 64.106 -216.55 37.5782 73.9811 -125.564 -87.9309 -23.4594 ENERGY: 283550 2753.5005 12147.4706 6270.3674 256.5371 -121760.1075 2100.4712 723.4788 0.0000 30596.7279 -66911.5540 297.9464 -66695.3858 -66694.0736 300.0758 426.5558 462.7574 466663.7826 34.5238 37.8973 TCL: membrane dimensions at step 32600: {16.4297017126 -15.5787152268} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5218 5230 5284 5422 5449 5611 5737 5740 5836 5905 6037 6055 6061 9849 9852 9888 9918 9960 10035 10041 10047 10062 10077 10095 10200 10245 10293 10338 10413 10416 10548 10671 10797 10851 14871 14874 14880 14895 14910 14925 14928 14958 14979 15042 15054 15120 15132 15165 15324 15345 15408 15414 15492 15555 15693 15804 16086 16110 18952 18979 19018 19093 19114 19117 19126 19270 19300 19315 19486 19540 21124 22009 23035 25804 28144 30783 30867 30894 30921 30945 32708 32819 34633 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4624 4651 4654 4717 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5278 5395 5425 5434 5548 5686 5803 5809 5875 9861 9906 9909 9912 9936 9972 10011 10086 10188 10215 10239 10248 10290 10341 10350 10455 10461 10518 10560 10698 10722 14886 14913 14919 14931 14949 14973 15039 15066 15078 15177 15180 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15642 15702 15744 15825 15849 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19759 19900 19933 24142 24250 24403 24979 25423 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 34603 34726 34732 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 32600 PRESSURE: 283600 -251.237 -50.3896 132.469 -245.731 -344.513 -12.0189 268.662 36.4832 419.035 GPRESSURE: 283600 -274 105.881 25.3431 -374.873 -311.516 -0.854121 391.733 32.3622 449.943 PRESSAVG: 283600 -31.2453 -102.049 198.477 -251.443 -13.852 -106.688 259.625 -109.972 -4.26301 GPRESSAVG: 283600 -24.5468 -98.3964 194.587 -241.837 -26.755 -102.28 265.204 -99.9949 -10.9902 ENERGY: 283600 2698.1648 12044.1070 6280.3747 248.5543 -121538.0244 1755.4987 720.2684 0.0000 30982.9051 -66808.1515 301.7069 -66594.7637 -66583.5120 300.7101 -58.9051 -45.1911 467403.0239 -16.4534 -20.7640 PRESSURE: 283650 -339.455 301.493 206.144 107.783 -183.33 334.371 201.288 146.829 39.5497 GPRESSURE: 283650 -344.34 145.244 207.271 202.935 -147.439 385.885 180.035 -62.6057 99.2538 PRESSAVG: 283650 -79.8241 142.082 240.091 -99.1285 1.2103 144.878 304.592 152.623 71.5772 GPRESSAVG: 283650 -82.9859 135.738 231.866 -101.676 5.67257 146.377 306.986 145.483 71.4931 ENERGY: 283650 2804.2109 12150.3258 6308.0841 241.2445 -121754.5513 2002.7709 738.4998 0.0000 30736.9027 -66772.5127 299.3114 -66549.8096 -66572.0738 300.8033 -161.0785 -130.8417 467082.2543 -2.3455 -1.9401 TCL: membrane dimensions at step 32700: {16.437623144 -15.5570599859} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4669 4675 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5218 5230 5233 5284 5422 5449 5611 5737 5740 5836 5905 5908 6037 6055 6061 9849 9852 9888 9918 9960 10035 10041 10047 10062 10095 10200 10245 10293 10413 10416 10548 10671 10740 10797 10851 14871 14880 14895 14904 14925 14928 14958 14979 15042 15054 15120 15165 15324 15345 15408 15414 15492 15555 15693 15804 16086 16110 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 21124 22009 23035 25804 28144 30783 30867 30894 30921 30945 32708 32819 34633 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4624 4651 4654 4717 4738 4789 4807 4819 4855 4909 4921 4966 5068 5200 5224 5254 5395 5425 5434 5548 5803 5875 9861 9906 9909 9912 9936 9972 10086 10188 10215 10239 10248 10290 10341 10350 10455 10461 10518 10545 10560 10563 10698 10722 14886 14913 14919 14931 14949 14973 15039 15066 15078 15177 15180 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15642 15702 15744 15825 15867 15909 15948 15984 16074 16083 16104 18958 18982 19021 19030 19060 19138 19141 19147 19150 19177 19234 19276 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24403 24979 25423 25456 26110 26653 26722 27346 30792 30813 30876 30882 30897 32738 32894 34603 34726 34732 34762 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 32700 PRESSURE: 283700 7.3336 -376.083 39.2583 -285.133 -254.445 366.148 -171.295 -262.817 -716.46 GPRESSURE: 283700 -63.6378 -340.854 83.4255 -229.043 -115.825 285.359 -60.8517 -170.834 -712.284 PRESSAVG: 283700 -24.6559 119.69 45.1846 51.2116 34.6348 412.094 -87.8696 19.0581 -32.0879 GPRESSAVG: 283700 -26.3556 123.104 43.5462 53.2981 41.1023 412.115 -88.5542 22.7993 -24.7043 ENERGY: 283700 2828.8846 12160.8070 6242.6727 249.3597 -121729.3818 1986.7703 731.8092 0.0000 30748.2745 -66780.8039 299.4221 -66560.0543 -66572.4542 300.7598 -321.1903 -297.2488 467142.6779 -7.3697 -3.3192 PRESSURE: 283750 -8.22413 -185.073 17.8986 78.3129 447.105 159.334 -108.538 -369.696 329.074 GPRESSURE: 283750 73.7054 -121.047 -82.4746 93.3712 242.924 119.598 -32.738 -269.662 495.555 PRESSAVG: 283750 74.3202 -16.0353 52.4263 167.989 -101.438 406.497 -148.97 -217.904 11.805 GPRESSAVG: 283750 77.624 -9.79491 51.4987 154.342 -103.321 409.645 -143.105 -214.194 15.3295 ENERGY: 283750 2753.2832 12069.8744 6265.5485 251.5005 -121917.0589 2099.3090 728.5499 0.0000 30751.0139 -66997.9795 299.4488 -66781.2305 -66779.6286 300.8318 255.9849 270.7282 466936.7210 -5.1044 -3.4559 TCL: membrane dimensions at step 32800: {16.4246630983 -15.555988249} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4549 4564 4573 4594 4636 4660 4687 4726 4747 4768 4846 4900 4915 5173 5218 5284 5329 5422 5449 5611 5737 5740 5836 5905 5908 6037 6055 6061 9849 9852 9888 9918 10035 10041 10047 10062 10095 10200 10245 10275 10293 10338 10413 10416 10548 10671 10797 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15324 15345 15408 15414 15492 15555 15693 15804 16110 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 22009 23035 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4717 4738 4789 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5395 5434 5548 5569 5686 5803 5875 9903 9906 9909 9936 9972 10086 10188 10215 10239 10248 10290 10341 10350 10461 10518 10545 10560 10698 10722 14886 14913 14919 14931 14949 14973 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15702 15711 15744 15825 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19798 19900 19933 20722 24142 24250 24403 24979 25423 25456 26653 26722 27346 30792 30813 30876 30882 30897 32738 34603 34726 34732 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 32800 PRESSURE: 283800 -145.167 -343.511 381.574 -45.7846 -153.853 11.1085 326.069 -57.382 340.276 GPRESSURE: 283800 -109.159 -189.222 345.067 -95.7891 -78.5486 169.406 272.946 11.0054 334.716 PRESSAVG: 283800 -97.159 -201.944 48.9409 74.6083 113.84 25.99 -3.39418 -263.607 2.34295 GPRESSAVG: 283800 -93.0522 -207.757 56.0888 75.8356 116.108 29.5822 -24.0527 -267.268 -4.37479 ENERGY: 283800 2770.1104 12042.4280 6280.9540 260.0376 -121868.9050 1959.6154 728.8714 0.0000 30903.6171 -66923.2710 300.9348 -66704.8203 -66714.6009 300.2544 13.7520 49.0029 467700.8565 6.3413 6.2269 PRESSURE: 283850 89.6168 36.9207 -58.9936 111.102 -381.524 -49.8376 22.4329 88.8474 -484.55 GPRESSURE: 283850 67.3832 -49.6976 -121.869 55.9469 -324.199 -228.123 0.437226 190.139 -462.597 PRESSAVG: 283850 23.2272 -272.448 9.75874 -68.4277 -103.466 -84.5904 38.1409 -10.3056 61.5818 GPRESSAVG: 283850 20.9051 -277.021 5.23131 -61.5666 -101.382 -74.9787 45.1999 -21.3634 62.4653 ENERGY: 283850 2808.7233 12034.3102 6327.5656 250.7271 -121730.4732 1914.3709 711.8725 0.0000 30829.1045 -66853.7991 300.2092 -66636.4910 -66641.7287 301.5310 -258.8193 -239.8043 468002.3859 -6.2190 -6.0039 TCL: membrane dimensions at step 32900: {16.4473188206 -15.6018433561} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4549 4564 4573 4594 4636 4660 4675 4687 4726 4747 4768 4846 4900 4915 5056 5173 5218 5284 5329 5422 5449 5539 5611 5737 5740 5836 5905 5908 6037 6055 9849 9852 9888 9918 10035 10041 10047 10062 10095 10200 10245 10293 10374 10413 10416 10548 10671 10797 10851 14874 14880 14925 14928 14958 14979 15042 15054 15120 15132 15165 15324 15345 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 20485 22009 23035 25804 28144 30783 30834 30867 30894 30921 30945 32708 32819 34633 34744 36558 36669 TCL: Waters to push Down: 4459 4552 4585 4651 4654 4717 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5569 5686 5803 5875 9903 9906 9909 9936 9972 10086 10188 10215 10239 10290 10341 10350 10455 10461 10545 10560 10698 10722 14886 14913 14919 14931 14949 14973 15039 15066 15078 15177 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15825 15849 15867 15909 15984 16074 16083 16104 18958 18982 19021 19030 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19798 19900 19933 20722 24142 24250 24403 24979 25423 25456 26653 26722 27346 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 32900 PRESSURE: 283900 -512.85 35.5635 -431.916 -83.9428 -264.403 -101.57 -204.347 107.437 -139.031 GPRESSURE: 283900 -474.821 91.9473 -287.872 -49.3161 -349.76 -171.32 -381.688 248.567 -19.0386 PRESSAVG: 283900 -17.2242 92.172 -183.77 54.8336 58.6141 -52.5509 15.3989 110.32 -111.502 GPRESSAVG: 283900 -20.7896 82.2633 -168.187 58.2712 60.9121 -64.3212 22.0683 127.904 -111.312 ENERGY: 283900 2784.8468 12061.6409 6257.1420 264.2178 -121743.3270 1954.1086 728.2506 0.0000 30838.5542 -66854.5661 300.3012 -66639.1913 -66639.0468 300.7969 -305.4283 -281.2063 469043.8205 -23.3708 -23.7299 PRESSURE: 283950 -432.672 32.5152 232.23 -208.542 7.20718 249.024 54.0626 213.427 1001.96 GPRESSURE: 283950 -342.351 1.39624 109.344 -106.922 -78.2528 290.141 29.1701 284.584 1061.54 PRESSAVG: 283950 -24.8717 201.99 -57.4215 -5.81307 -28.4701 23.0209 -64.8445 102.023 25.4599 GPRESSAVG: 283950 -19.1891 206.253 -66.4262 -13.0055 -34.553 22.2445 -71.2764 91.2799 20.1254 ENERGY: 283950 2775.6107 11968.4503 6235.9382 227.3742 -122233.6070 2328.5031 703.9937 0.0000 31086.4094 -66907.3274 302.7148 -66696.3780 -66680.2080 301.3465 192.1649 213.6440 469099.6103 -9.2940 -11.2055 TCL: membrane dimensions at step 33000: {16.4573795775 -15.5936415258} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4636 4660 4687 4726 4747 4768 4840 4846 4900 4915 5056 5173 5218 5284 5329 5422 5449 5539 5611 5737 5740 5836 5905 5908 5968 6037 6055 6061 9849 9852 9888 9918 10035 10041 10047 10062 10095 10200 10293 10413 10416 10548 10671 10737 10797 10851 14871 14874 14880 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15345 15408 15414 15492 15555 15693 15804 16110 16260 18949 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 20485 21124 22009 23035 25804 30783 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5803 5875 9906 9909 9912 9936 9972 10011 10086 10188 10215 10239 10290 10341 10350 10455 10461 10518 10545 10560 10698 10722 14886 14913 14919 14931 14949 14973 15039 15066 15078 15102 15177 15180 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15702 15744 15825 15849 15867 15948 15984 16074 16083 16104 18958 18982 19021 19030 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19798 19900 19933 24109 24142 24250 24403 24979 25456 26293 26653 26722 27346 30792 30813 30876 30882 32801 34603 34726 34732 34762 36567 36588 36657 39331 39802 TCL: Reassign waters to push at step: 33000 WRITING COORDINATES TO DCD FILE AT STEP 284000 WRITING COORDINATES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 284000 379.63 131.157 72.5171 5.04876 150.366 -249.097 -365.69 -191.587 -5.76616 GPRESSURE: 284000 346.651 104.628 144.269 -48.1033 215.946 -220.521 -278.72 -96.6784 76.5706 PRESSAVG: 284000 -14.5424 113.76 192.236 -111.293 -6.84904 3.6437 -102.649 -51.2541 92.1319 GPRESSAVG: 284000 -17.1044 120.41 194.72 -116.222 -5.33732 3.10273 -108.039 -37.9306 86.1097 TIMING: 284000 CPU: 943.26, 0.0277938/step Wall: 943.26, 0.0277938/step, 1.68307 hours remaining, 87944 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 284000 2756.7422 12197.9261 6262.3436 237.3648 -122076.7129 2179.2447 724.8988 0.0000 30835.6407 -66882.5520 300.2729 -66667.4102 -66664.7122 300.5317 174.7433 213.0556 468769.5865 23.5802 21.2227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 284000 PRESSURE: 284050 -282.428 -40.5963 272.234 430.133 -333.12 -105.929 68.2224 7.91416 290.265 GPRESSURE: 284050 -183.109 -97.4262 223.788 366.978 -271.977 -159.71 18.7223 -41.8785 253.243 PRESSAVG: 284050 13.3689 -77.8809 171.186 104.025 2.88762 -89.7694 -220.856 -9.16637 5.62037 GPRESSAVG: 284050 10.3943 -77.1278 169.89 110.4 9.28867 -96.7614 -212.707 -12.7724 -1.18001 ENERGY: 284050 2733.6605 12066.4987 6275.3622 253.1271 -122102.1858 2265.9908 710.0904 0.0000 30732.7341 -67064.7220 299.2708 -66848.8746 -66848.1995 299.8224 -108.4278 -67.2809 468381.3990 7.2923 6.1676 TCL: membrane dimensions at step 33100: {16.4560894043 -15.5940653335} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4501 4525 4549 4564 4573 4594 4636 4660 4675 4687 4726 4747 4768 4846 4900 4915 5173 5218 5233 5284 5329 5422 5449 5611 5737 5740 5836 5905 5908 5968 6037 6055 6061 9849 9852 9888 9918 10035 10041 10047 10062 10095 10161 10200 10245 10293 10374 10413 10416 10548 10671 10737 10797 10851 14871 14880 14925 14928 14958 14979 14982 15042 15054 15120 15165 15267 15345 15408 15492 15555 15726 15804 16110 16260 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 20485 22009 23035 25804 30783 30834 30867 30894 30921 30945 32819 34633 34744 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5011 5068 5200 5224 5254 5395 5434 5548 5803 5875 9861 9906 9909 9912 9936 9972 10011 10086 10188 10215 10239 10341 10350 10455 10461 10545 10560 10698 10722 14886 14913 14919 14931 14949 14973 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15702 15825 15849 15867 15948 15984 16074 16083 16104 18958 18982 19021 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19759 19798 19900 19933 24142 24250 24403 24979 25456 26110 26653 26722 27346 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 33100 PRESSURE: 284100 111.431 -708.47 -213.478 1.87138 67.4652 -13.8943 -151.464 -39.7001 224 GPRESSURE: 284100 29.756 -607.199 -262.743 117.208 145.68 -55.5895 -168.559 21.6492 303.278 PRESSAVG: 284100 63.8256 -462.765 42.0286 216.18 -12.361 -156.37 -0.983748 -95.478 -56.4278 GPRESSAVG: 284100 68.0911 -473.038 48.6598 220.676 -18.6499 -153.22 0.499381 -97.5906 -53.5321 ENERGY: 284100 2674.0632 12132.4683 6248.5108 251.3887 -121993.0756 2187.9203 718.1685 0.0000 30643.7892 -67136.7666 298.4046 -66919.4361 -66923.5287 299.8700 134.2989 159.5712 468616.9591 -1.6544 -1.3636 PRESSURE: 284150 310.132 -123.507 -107.252 62.7217 -129.794 61.9168 35.3376 -118.657 -30.8199 GPRESSURE: 284150 283.071 -191.769 -130.98 -5.1687 9.96372 116.31 61.1009 -163.755 -75.1384 PRESSAVG: 284150 -28.8457 -300.459 -124.747 168.856 -105.733 35.5943 8.71897 -35.1297 54.9446 GPRESSAVG: 284150 -40.9304 -302.992 -123.931 153.138 -98.0542 42.6732 -0.759707 -30.4219 54.8423 ENERGY: 284150 2747.1572 12053.1162 6189.2453 243.4157 -122196.3143 2247.1030 720.4289 0.0000 30838.1657 -67157.6823 300.2974 -66943.5684 -66939.5375 299.7518 49.8394 72.6320 468513.7899 -26.5448 -28.0474 TCL: membrane dimensions at step 33200: {16.4881230139 -15.6171449986} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4549 4564 4573 4594 4636 4660 4687 4726 4747 4768 4840 4846 4900 4915 5173 5218 5284 5329 5422 5449 5611 5737 5740 5836 5905 5908 5968 6037 6055 6061 9849 9852 9888 9918 10035 10041 10047 10062 10095 10161 10200 10245 10293 10374 10413 10416 10548 10671 10740 10797 10851 14871 14880 14895 14925 14928 14958 14982 15042 15054 15120 15132 15165 15267 15345 15408 15492 15555 15726 15804 16110 16260 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 20485 22009 23035 25804 30783 30867 30894 30921 30945 32708 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4717 4738 4789 4807 4819 4855 4897 4909 4921 4966 5011 5068 5200 5224 5254 5395 5434 5548 5635 5803 5875 9906 9909 9912 9936 9972 10011 10086 10188 10239 10248 10341 10350 10455 10461 10560 10563 10698 10722 10977 14886 14913 14919 14931 14949 14973 15039 15066 15078 15102 15177 15180 15249 15282 15285 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15615 15825 15849 15867 15948 15984 16074 16083 16104 18958 18982 19021 19060 19099 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19798 19900 19933 24142 24250 24403 24979 25456 26293 26653 26722 27346 27598 30792 30813 30876 30882 32738 32801 34603 34726 34732 34735 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 33200 PRESSURE: 284200 -284.34 79.9882 -159.107 -355.835 213.236 -233.581 -155.015 -367.726 -76.3669 GPRESSURE: 284200 -155.52 182.164 -130.745 -380.684 59.4519 -129.152 -255.094 -402.082 -50.0073 PRESSAVG: 284200 50.3689 77.2499 -155.067 -63.1214 42.6439 117.802 -20.794 0.454889 4.78411 GPRESSAVG: 284200 54.7348 84.8112 -158.003 -54.4608 41.0509 120.904 -25.2888 -1.61289 0.204284 ENERGY: 284200 2758.9057 11981.9871 6259.0442 250.3843 -122236.3122 2103.3326 728.7490 0.0000 30939.3656 -67214.5438 301.2829 -67004.3829 -66985.6148 299.9120 -49.1571 -48.6917 468544.0266 32.5990 31.9967 PRESSURE: 284250 416.558 339.115 59.2519 -119.906 -55.041 211.269 -172.94 -195.097 234.822 GPRESSURE: 284250 413.019 315.405 33.5011 -101.373 162.863 90.7601 -143.353 -265.375 179.979 PRESSAVG: 284250 -28.0367 179.145 8.04563 -322.614 96.4895 232.993 -41.0377 -51.4596 4.82879 GPRESSAVG: 284250 -24.7279 181.606 2.69628 -323.134 94.0153 221.277 -35.3735 -54.0357 2.28712 ENERGY: 284250 2742.6669 12077.5529 6313.4690 263.2152 -122144.7210 2172.4180 731.3359 0.0000 30685.1055 -67158.9576 298.8070 -66938.5294 -66960.4962 299.6413 198.7794 251.9539 468484.1271 24.4272 23.8582 TCL: membrane dimensions at step 33300: {16.5378854666 -15.6360207597} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4525 4540 4549 4564 4573 4594 4636 4660 4687 4726 4747 4768 4840 4846 4900 4915 5173 5218 5284 5329 5422 5533 5611 5626 5737 5740 5800 5827 5836 5905 5908 5968 6037 6061 9852 9888 9918 9960 10035 10041 10047 10062 10095 10200 10245 10293 10413 10416 10548 10671 10740 10797 10851 14880 14895 14925 14928 14958 14982 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15804 16110 16260 18949 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 20485 21124 22009 23035 25804 26092 30783 30867 30894 30921 30945 32708 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4738 4789 4807 4819 4855 4897 4909 4921 4966 5011 5068 5200 5224 5254 5395 5425 5434 5548 5635 5803 5875 9906 9909 9936 9972 10011 10053 10086 10128 10188 10215 10239 10248 10320 10341 10350 10455 10461 10560 10563 10698 10722 10977 14886 14913 14916 14919 14931 14949 14973 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15396 15438 15486 15489 15513 15522 15549 15552 15612 15825 15849 15867 15984 16074 16083 16104 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19900 19933 22231 24142 24250 24403 24979 25456 26293 26653 26722 27346 27598 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 33300 PRESSURE: 284300 -452.552 151.882 173.345 130.231 489.754 136.922 145.251 -194.409 -542.882 GPRESSURE: 284300 -411.47 245.54 309.503 152.505 462.317 213.475 57.0394 -135.788 -535.824 PRESSAVG: 284300 -43.7975 109.224 109.002 -136.701 91.7178 283.635 -54.8929 -66.7787 -38.6779 GPRESSAVG: 284300 -45.2572 107.235 107.25 -134.054 93.571 293.514 -64.2621 -68.1269 -39.305 ENERGY: 284300 2796.7800 11894.4157 6254.1376 255.4694 -122150.3755 2280.5600 754.1274 0.0000 30782.2778 -67132.6076 299.7532 -66915.8322 -66919.7918 299.8888 -168.5598 -161.6590 469026.5610 3.0808 3.0029 PRESSURE: 284350 1.53724 -202.801 357.072 68.9621 305.304 441.846 528.499 303.856 -153.949 GPRESSURE: 284350 23.6029 -143.813 410.877 16.6732 205.501 388.117 158.121 247.354 -66.407 PRESSAVG: 284350 -33.2407 -175.714 119.106 -12.675 42.8018 216.434 199.628 5.90886 48.9514 GPRESSAVG: 284350 -38.9098 -161.413 122.32 -27.2398 35.62 229.477 195.869 15.4085 58.9622 ENERGY: 284350 2781.8131 11963.6543 6308.6225 237.7711 -122019.7357 2118.4300 728.4904 0.0000 30737.5254 -67143.4289 299.3174 -66929.2059 -66924.9096 298.9142 50.9640 54.2322 468655.0951 19.5042 18.5575 TCL: membrane dimensions at step 33400: {16.5222263637 -15.5735421372} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4636 4660 4687 4726 4747 4768 4846 4900 4915 5173 5218 5284 5329 5422 5533 5539 5611 5737 5740 5800 5827 5836 5905 5908 5968 6037 6061 9849 9852 9888 9918 10035 10041 10047 10062 10095 10200 10236 10245 10293 10374 10413 10416 10548 10671 10740 10797 14880 14895 14904 14910 14925 14928 14958 14982 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15804 16110 16260 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 19570 19747 22009 23035 25804 26092 30783 30867 30894 30921 30945 32708 32819 34633 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5758 5803 5875 9906 9909 9936 9972 10011 10053 10086 10128 10188 10215 10239 10248 10320 10341 10350 10461 10518 10560 10698 10722 10977 14886 14913 14916 14919 14931 14949 14973 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15825 15849 15867 15948 15984 16074 16083 16104 18958 18982 19021 19030 19060 19099 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19900 19933 22231 24142 24250 24979 25456 26293 26653 26722 27346 27598 30792 30813 30876 30882 30897 32738 32801 34603 34726 34732 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 33400 PRESSURE: 284400 52.992 -76.8249 10.0755 24.5249 -206.572 66.6196 486.07 213.549 4.75933 GPRESSURE: 284400 71.6536 -42.4464 23.7484 60.1565 -123.98 -67.98 503.696 130.227 -45.8421 PRESSAVG: 284400 35.8569 -178.578 -51.9193 -24.1878 70.6442 38.9097 235.84 33.8728 -49.1355 GPRESSAVG: 284400 47.3163 -188.465 -57.5848 -18.4923 67.5442 21.7841 234.503 22.476 -61.3473 ENERGY: 284400 2747.7598 12014.3574 6288.7026 245.1082 -121931.3630 1985.4323 744.4853 0.0000 30865.3500 -67040.1673 300.5622 -66828.3201 -66817.5815 299.6975 -49.6068 -32.7230 468739.6002 19.1218 17.8377 PRESSURE: 284450 -368.79 166.655 -419.585 -100.537 151.957 -308.077 -114.085 -25.8772 -464.187 GPRESSURE: 284450 -319.916 65.1461 -335.301 -14.7846 152.698 -166.56 -129.125 19.1461 -458.73 PRESSAVG: 284450 19.9966 -15.7592 -228.774 -76.3919 43.5117 -193.922 250.78 26.6029 -55.1643 GPRESSAVG: 284450 13.9563 -12.2885 -228.532 -76.8969 47.0887 -180.827 251.009 28.9089 -46.8749 ENERGY: 284450 2714.6309 11987.8566 6310.3360 266.6127 -121697.5653 1844.9133 708.1448 0.0000 30860.6476 -67004.4233 300.5164 -66790.2926 -66784.5076 299.6706 -227.0066 -208.6493 468215.3215 2.7813 4.7233 TCL: membrane dimensions at step 33500: {16.5133330159 -15.5459239946} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4636 4660 4675 4687 4726 4747 4768 4846 4900 4915 5173 5218 5233 5284 5329 5422 5533 5539 5611 5737 5740 5800 5836 5905 5908 5968 6037 6061 9849 9852 9888 9918 10035 10047 10062 10095 10200 10245 10293 10338 10374 10413 10548 10671 10797 14871 14880 14895 14904 14925 14928 14958 14982 15042 15054 15120 15132 15165 15267 15408 15414 15492 15555 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 19570 20485 22009 23035 25804 26092 30783 30867 30894 30921 30945 32708 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4789 4819 4855 4897 4909 4966 5068 5200 5224 5254 5395 5434 5548 5758 5803 5875 9864 9906 9909 9912 9936 9972 10011 10086 10128 10215 10239 10248 10320 10341 10350 10461 10560 10563 10698 10722 10977 14886 14913 14916 14919 14931 14949 14973 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15342 15396 15486 15489 15513 15522 15552 15612 15825 15867 15948 15984 16074 16083 16104 18958 18982 19021 19030 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19900 19933 20722 24142 24250 24979 25456 26293 26653 26722 27346 27598 30792 30813 30876 30882 30969 32738 32801 34603 34726 34732 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 33500 PRESSURE: 284500 81.6141 9.51683 -290.731 -180.252 328.361 -414.908 -378.37 -116.858 286.753 GPRESSURE: 284500 45.6552 29.9776 -247.736 -21.7448 409.323 -590.405 -398.979 -48.3276 305.174 PRESSAVG: 284500 -102.456 173.358 -336.098 -149.851 -13.8275 -122.303 -229.733 159.868 -20.2368 GPRESSAVG: 284500 -107.864 163.856 -334.415 -144.326 -9.65362 -138.886 -223.493 163.907 -25.5254 TIMING: 284500 CPU: 957.017, 0.0275132/step Wall: 957.017, 0.0275133/step, 1.66226 hours remaining, 87744 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 284500 2754.6670 12136.6987 6296.0938 269.6118 -122208.9212 2237.8232 744.8896 0.0000 30719.1778 -67049.9595 299.1388 -66833.0290 -66834.7512 300.2734 232.2429 253.3841 467601.2240 -45.5067 -47.6810 PRESSURE: 284550 64.5006 -59.1594 -727.595 154.203 -304.924 -264.611 -845.734 -160.017 193.794 GPRESSURE: 284550 101.65 -34.0299 -754.219 130.01 -80.3585 -302.768 -958.227 -21.9637 47.7767 PRESSAVG: 284550 95.4277 -24.1765 -186.538 -14.8189 -20.1139 -108.18 -350.383 156.861 53.892 GPRESSAVG: 284550 97.8131 -21.5745 -194.907 -11.2467 -21.7082 -115.057 -350.069 159.157 55.2485 ENERGY: 284550 2742.3716 12083.4113 6257.9878 268.7937 -122120.6118 2213.8313 705.0207 0.0000 30823.2339 -67025.9616 300.1520 -66812.2437 -66802.3934 300.1608 -15.5432 23.0228 468157.0403 43.0686 43.7845 TCL: membrane dimensions at step 33600: {16.5136305479 -15.5622676602} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4636 4660 4687 4726 4747 4768 4846 4900 4915 5173 5218 5230 5284 5329 5422 5533 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9849 9852 9888 9918 10035 10047 10062 10095 10200 10236 10293 10332 10338 10374 10413 10548 10671 10797 14871 14874 14880 14895 14904 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15804 16086 16110 16260 18952 18979 19018 19114 19117 19126 19132 19270 19300 19540 19570 20485 22009 23035 25804 30783 30834 30867 30894 30921 30945 32708 32819 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5635 5758 5803 5809 5875 9864 9906 9909 9912 9936 9972 10011 10086 10128 10239 10320 10341 10350 10461 10518 10560 10563 10698 10722 14886 14913 14916 14919 14931 14949 14973 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15825 15849 15867 15948 15984 16074 16083 16104 18958 18982 19021 19060 19084 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24979 25456 26653 26722 27346 27598 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 33600 PRESSURE: 284600 -16.5835 -546.628 309.151 -267.545 -369.518 563.766 195.391 288.095 -298.809 GPRESSURE: 284600 98.5866 -373.062 302.301 -223.824 -490.132 553.116 101.725 372.349 -237.949 PRESSAVG: 284600 -25.3304 -316.786 -185.246 -38.9957 -8.44907 214.511 -266.519 110.121 -131.823 GPRESSAVG: 284600 -16.1938 -309.218 -178.999 -46.3376 -12.0465 217.597 -276.814 108.451 -136.083 ENERGY: 284600 2817.1679 11995.7695 6263.9602 246.5710 -122394.2904 2219.9282 731.8006 0.0000 31014.7726 -67104.3204 302.0172 -66890.3179 -66881.5741 300.5043 -228.3036 -209.8315 467461.8267 -55.2008 -54.7745 PRESSURE: 284650 -490.232 -288.758 -159.671 -57.0188 -435.143 256.879 167.538 -350.287 111.739 GPRESSURE: 284650 -431.659 -326.659 -194.96 -70.7844 -364.123 262.553 164.903 -238.217 26.7773 PRESSAVG: 284650 60.0297 -242.714 -57.8497 25.0432 91.6442 449.045 56.1441 -33.4995 153.806 GPRESSAVG: 284650 53.776 -232.367 -56.2152 22.167 91.5747 459.568 69.3784 -32.9199 166.426 ENERGY: 284650 2809.4490 11910.4097 6293.9686 236.3884 -122053.6251 2024.0929 727.2767 0.0000 30912.8982 -67139.1415 301.0252 -66923.2024 -66924.4396 300.0949 -271.2118 -256.3350 467774.9903 101.8268 103.9256 TCL: membrane dimensions at step 33700: {16.5322795513 -15.5169094854} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4636 4660 4687 4726 4747 4768 4846 4900 4915 5056 5173 5218 5230 5233 5284 5422 5533 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10200 10236 10293 10332 10374 10413 10548 10671 10797 14871 14880 14895 14904 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15726 15804 16086 16110 16260 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 19570 20485 22009 23035 23800 25804 26092 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5803 5875 9864 9906 9909 9912 9936 9972 10086 10128 10215 10248 10320 10341 10350 10461 10560 10563 10698 10722 10920 14886 14913 14919 14931 14949 14973 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15396 15438 15486 15489 15513 15522 15552 15612 15825 15867 15948 15984 16074 16083 16104 18958 18982 19021 19060 19084 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24979 25456 26293 26653 26722 27346 27598 30792 30813 30876 30882 32738 32801 34603 34726 34732 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 33700 PRESSURE: 284700 409.188 141.482 -425.585 37.3519 40.0366 8.66458 0.450531 -444.099 87.3524 GPRESSURE: 284700 441.36 140.416 -465.682 19.4336 22.7628 18.1751 76.2348 -356.397 142.141 PRESSAVG: 284700 25.6571 119.899 -110.357 154.438 -34.1406 275.849 248.029 -274.887 -21.2285 GPRESSAVG: 284700 20.9131 109.068 -110.639 148.647 -27.9868 278.184 238.726 -284.023 -31.9059 ENERGY: 284700 2708.4499 12146.0271 6293.4915 225.1808 -122193.0244 2132.2931 741.6201 0.0000 30750.0710 -67195.8909 299.4396 -66976.6221 -66992.6344 300.1507 178.8590 202.0877 467356.8106 -9.9040 -12.9932 PRESSURE: 284750 51.1561 341.689 -430.763 188.798 -442.587 179.461 -179.351 -6.47792 130.098 GPRESSURE: 284750 40.8755 314.494 -509.817 27.3747 -416.901 206.47 -142.047 9.64817 156.421 PRESSAVG: 284750 49.6394 206.595 -286.16 7.09781 2.47578 120.47 63.3416 -145.363 -1.03435 GPRESSAVG: 284750 58.1407 215.603 -291.92 10.0164 -0.492393 127.01 72.3071 -149.125 -1.46644 ENERGY: 284750 2736.3026 12030.6398 6237.2921 247.3058 -121986.9485 2082.6383 723.7745 0.0000 30789.0353 -67139.9600 299.8190 -66923.8809 -66929.6856 300.0802 -87.1110 -73.2014 467371.5126 17.0269 18.7273 TCL: membrane dimensions at step 33800: {16.5112574585 -15.4621895538} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4636 4660 4675 4687 4726 4747 4768 4846 4900 4915 5056 5173 5218 5233 5284 5329 5422 5449 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10200 10245 10293 10413 10548 10671 10797 14871 14880 14895 14904 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15804 16086 16110 16260 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 25804 26092 30783 30834 30894 30921 30945 32708 32819 34633 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5395 5434 5548 5758 5803 9864 9906 9909 9912 9936 9972 10086 10128 10215 10320 10341 10350 10461 10482 10560 10563 10617 10698 10722 14886 14913 14919 14931 14949 14973 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15342 15396 15438 15486 15489 15513 15522 15552 15612 15642 15678 15825 15867 15948 15984 16074 16083 16104 18958 18982 19021 19060 19084 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19798 19900 19933 20722 24142 24250 24979 25456 26293 26653 26722 27346 27598 30792 30813 30876 30882 30969 34603 34726 34732 36567 36657 39331 39802 43678 TCL: Reassign waters to push at step: 33800 PRESSURE: 284800 -453.262 -134.338 66.8541 17.1387 -19.1542 -158.513 -203.274 126.218 -524.644 GPRESSURE: 284800 -380.527 61.2942 59.6966 -55.5011 -56.3556 -242.577 -58.7191 204.796 -505.18 PRESSAVG: 284800 -107.397 23.1562 -100.798 2.90312 -7.75622 50.8653 -37.8321 67.0652 -14.4825 GPRESSAVG: 284800 -105.823 15.8637 -115.557 6.06655 -9.33745 39.0947 -29.4054 73.462 -15.2283 ENERGY: 284800 2742.9883 11950.8282 6255.6669 238.4079 -121860.8872 1975.8144 748.8443 0.0000 30861.8956 -67086.4416 300.5285 -66872.1852 -66869.0919 300.1194 -332.3532 -314.0210 467867.5464 -43.2119 -43.4629 PRESSURE: 284850 358.208 -217.151 -2.64283 130.263 -220.941 -637.4 -341.771 35.8432 -225.041 GPRESSURE: 284850 201.816 -115.829 27.3412 -64.578 -60.3619 -654.944 -233.189 -8.55906 -153.224 PRESSAVG: 284850 101.671 -275.703 115.476 15.3833 -7.97055 -437.368 -188.679 77.3022 -10.5942 GPRESSAVG: 284850 97.5072 -268.935 126.571 10.4751 -8.88942 -438.571 -202.784 71.5079 -4.88367 ENERGY: 284850 2829.3641 11924.0316 6266.0231 227.0143 -122157.3895 2319.0438 716.5045 0.0000 30806.6568 -67068.7514 299.9906 -66854.7078 -66851.7629 300.8146 -29.2583 -3.9233 467912.9285 27.7020 27.9114 TCL: membrane dimensions at step 33900: {16.4609444612 -15.4633412544} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4726 4747 4768 4840 4846 4900 4915 5056 5218 5284 5329 5422 5539 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10095 10200 10245 10293 10374 10413 10416 10548 10671 10797 14871 14880 14895 14904 14925 14928 14958 14979 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15804 16086 16110 16260 18949 18979 19018 19114 19117 19126 19132 19270 19300 19315 19348 19525 19540 20485 22009 23035 25804 26092 30783 30894 30921 30945 32708 32819 34633 34744 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5011 5068 5200 5224 5254 5395 5434 5548 5758 5803 5809 9861 9864 9906 9909 9912 9936 10086 10215 10239 10320 10341 10350 10461 10482 10560 10617 10698 10722 14886 14913 14919 14931 14949 14973 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15327 15396 15438 15486 15489 15513 15522 15552 15612 15678 15825 15867 15948 15984 16074 16083 16104 18958 18982 19021 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24979 25456 26293 26653 26722 27346 27598 30792 30813 30876 30882 32738 34603 34726 34732 36567 36657 39331 39802 43678 TCL: Reassign waters to push at step: 33900 PRESSURE: 284900 -493.936 15.0486 184.628 38.6286 -167.47 -586.248 110.581 -235.065 -280.055 GPRESSURE: 284900 -506.196 146.511 142.655 67.6969 -147.411 -572.119 207.72 -243.952 -217.68 PRESSAVG: 284900 -5.71865 -229.382 127.831 22.1727 32.1876 -458.808 -99.0558 46.943 34.0151 GPRESSAVG: 284900 -9.23039 -230.95 124.075 14.8907 43.5542 -462.635 -95.9631 55.4527 29.4333 ENERGY: 284900 2810.7080 12050.4719 6316.4447 219.3555 -122292.5418 2162.2896 750.7803 0.0000 30844.9005 -67137.5912 300.3630 -66924.3974 -66917.4365 300.5515 -313.8201 -290.4288 467502.4808 20.1614 21.2524 PRESSURE: 284950 -253.314 234.11 389.612 179.387 -111.957 310.104 407.263 91.686 409.6 GPRESSURE: 284950 -220.65 399.002 406.224 35.719 -105.169 235.294 491.917 38.267 473.819 PRESSAVG: 284950 -45.6721 83.5315 86.201 15.2985 27.9574 21.4832 53.6246 26.7032 -7.65951 GPRESSAVG: 284950 -40.5681 81.714 103.983 23.3716 19.9758 29.7947 46.2995 18.6418 -5.3039 ENERGY: 284950 2831.5687 11955.1917 6280.7002 245.4391 -122159.4837 2086.4418 714.1594 0.0000 31030.3593 -67015.6235 302.1690 -66804.2769 -66793.0510 301.5055 14.7765 49.3330 468317.1165 -8.4581 -8.6321 TCL: membrane dimensions at step 34000: {16.4223178155 -15.4730836715} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4636 4660 4675 4687 4726 4747 4768 4846 4900 4915 5056 5218 5230 5284 5329 5422 5539 5611 5737 5740 5827 5905 5908 5968 6037 6061 9852 9882 9888 9918 10035 10047 10062 10095 10200 10236 10293 10374 10413 10416 10548 10671 10737 10797 10851 14871 14880 14895 14904 14925 14928 14958 14979 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15693 15804 16086 16110 16221 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19348 19540 20485 22009 23035 23800 25804 26092 30783 30834 30867 30894 30921 30945 32708 32819 34633 34744 36669 TCL: Waters to push Down: 4444 4459 4480 4522 4552 4585 4651 4654 4789 4807 4819 4855 4897 4909 4921 4966 4996 5068 5200 5224 5254 5395 5434 5548 5635 5803 5809 5875 9864 9906 9909 9912 9936 10128 10188 10215 10239 10320 10341 10350 10461 10560 10563 10698 10722 14886 14913 14919 14931 14949 14973 15039 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15984 16074 16083 16104 18958 18982 19021 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24403 24979 25456 26293 26653 26722 27346 27598 30792 30813 30876 30882 32738 34603 34726 34732 34762 36567 36657 39331 39532 39802 43678 TCL: Reassign waters to push at step: 34000 PRESSURE: 285000 -97.2669 -89.3671 -134.51 -100.278 -94.7869 345.012 47.7002 57.6129 -4.24041 GPRESSURE: 285000 -116.037 -1.91983 -191.946 -74.3996 61.1283 229.97 86.6759 134.048 -64.1018 PRESSAVG: 285000 -27.4824 105.731 -125.468 33.856 -48.9009 332.362 -15.9208 44.2648 44.9822 GPRESSAVG: 285000 -28.9611 109.08 -134.244 39.9474 -48.8017 316.356 -10.5121 52.6976 36.9225 TIMING: 285000 CPU: 970.886, 0.0277392/step Wall: 970.886, 0.0277392/step, 1.67206 hours remaining, 87856 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 285000 2817.6603 12146.9299 6242.3028 249.2310 -122079.4312 2033.1689 731.8225 0.0000 30870.9231 -66987.3928 300.6164 -66770.1879 -66777.7835 300.7289 -65.4314 -39.6701 468608.4040 -10.4671 -13.6134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING COORDINATES TO DCD FILE AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 285050 377.516 -448.623 -796.205 -309.096 169.402 163.84 -678.906 139.881 -187.253 GPRESSURE: 285050 391.167 -512.436 -841.281 -283.653 108.689 126.736 -575.677 9.43308 -100.031 PRESSAVG: 285050 57.1431 -38.0582 -263.017 49.4485 84.8984 175.893 -111.338 9.74398 65.5495 GPRESSAVG: 285050 50.8832 -54.6125 -265.633 38.0583 85.3717 180.456 -116.49 1.4998 60.7122 ENERGY: 285050 2813.6384 12113.8796 6219.9342 241.8801 -122157.8667 2133.2600 707.5256 0.0000 30932.9464 -66994.8024 301.2204 -66781.0407 -66772.6399 300.4727 119.8884 133.2748 468592.8438 69.1970 65.6557 TCL: membrane dimensions at step 34100: {16.4268283943 -15.5309431544} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4636 4660 4675 4687 4726 4747 4768 4840 4846 4900 4915 5056 5218 5230 5284 5422 5611 5737 5740 5827 5905 5908 5968 6037 6061 9852 9888 9918 10035 10041 10047 10062 10095 10200 10236 10245 10293 10374 10413 10416 10548 10671 10797 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15693 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19348 19540 20485 21124 22009 23035 23800 25804 26092 30783 30834 30867 30894 30921 30945 32708 32819 34633 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4480 4522 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5011 5068 5200 5224 5254 5395 5434 5548 5635 5803 5809 5875 9855 9864 9906 9909 9912 9936 10128 10188 10215 10239 10320 10341 10350 10461 10560 10698 10722 14886 14913 14916 14919 14931 14949 14973 15039 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15327 15396 15438 15486 15489 15513 15522 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24979 25423 25456 26653 26722 27346 30792 30813 30876 30882 34603 34726 34732 36657 39331 39532 39802 43678 TCL: Reassign waters to push at step: 34100 PRESSURE: 285100 -106.646 -329.115 -233.922 -384.845 -616.54 -420.661 -75.9348 -302.865 -139.218 GPRESSURE: 285100 -52.5126 -290.591 -172.522 -334.238 -658.854 -426.309 -312.683 -153.36 -54.1232 PRESSAVG: 285100 -17.1171 -116.149 -465.899 -68.8953 -138.295 -186.2 -306.987 -73.2187 133.285 GPRESSAVG: 285100 -12.2303 -102.636 -471.498 -65.6017 -144.033 -192.525 -300.12 -79.4224 133.001 ENERGY: 285100 2845.0323 12070.7217 6341.3692 249.7162 -122304.3297 2140.5919 705.2159 0.0000 31011.0155 -66940.6669 301.9806 -66728.0124 -66711.6300 301.1710 -287.4682 -255.1634 469276.8781 -7.3758 -7.7543 PRESSURE: 285150 135.359 -26.0102 -100.307 -94.2191 46.072 -57.91 -225.006 -7.21254 86.6292 GPRESSURE: 285150 60.6852 29.9666 -78.5102 -122.612 199.325 -85.3878 -213.253 17.9158 121.971 PRESSAVG: 285150 -9.56133 10.732 -100.145 -97.4631 -30.3738 -94.5905 -62.3565 -27.5865 94.817 GPRESSAVG: 285150 -14.0327 -4.62089 -98.3085 -91.7134 -26.3137 -101.069 -63.7008 -19.0749 91.5098 ENERGY: 285150 2748.8937 12158.8186 6299.4330 257.4647 -122045.4919 2151.6568 726.0662 0.0000 30734.3355 -66968.8233 299.2864 -66745.6837 -66769.2109 300.9332 89.3534 127.3273 468849.4548 18.2939 17.0545 TCL: membrane dimensions at step 34200: {16.4370842776 -15.5459079075} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4675 4687 4726 4747 4768 4846 4900 4915 5218 5284 5329 5422 5470 5611 5737 5740 5800 5827 5905 5908 6037 6061 9849 9852 9888 9918 10035 10041 10047 10062 10095 10200 10245 10293 10374 10413 10416 10548 10671 10740 10797 14871 14880 14895 14904 14925 14928 14958 14982 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15693 15726 15804 16086 16110 16260 18949 18979 19018 19114 19117 19126 19132 19270 19300 19315 19348 19540 20485 22009 23035 23800 25804 26092 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 34744 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4966 5068 5200 5224 5254 5395 5434 5548 5635 5803 5809 5875 9864 9906 9909 9912 9936 9972 10188 10239 10320 10341 10350 10560 10563 10698 10722 14886 14913 14916 14919 14931 14949 15039 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15327 15342 15396 15438 15486 15489 15513 15522 15549 15552 15612 15642 15825 15867 15909 15948 15984 16074 16083 16104 18958 18982 19048 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19900 19933 20722 24142 24250 24979 25423 25456 26293 26653 26722 27346 30792 30813 30876 30882 30897 32738 34603 34726 34732 36657 39331 39532 39802 43678 TCL: Reassign waters to push at step: 34200 PRESSURE: 285200 169.041 -25.7038 467.009 8.58934 -296.27 54.7717 83.2267 74.6776 765.307 GPRESSURE: 285200 157.161 -4.83301 495.184 176.383 -92.2019 215.789 -14.0312 -81.3872 666.322 PRESSAVG: 285200 -19.4164 168.608 416.562 156.055 5.84861 40.2171 100.11 102.944 -76.9515 GPRESSAVG: 285200 -21.921 169.991 409.888 160.644 6.13424 56.6459 101.871 79.3874 -74.4627 ENERGY: 285200 2759.3136 12151.2740 6257.8473 230.6621 -122273.5081 2380.2614 737.1262 0.0000 30832.0090 -66925.0145 300.2375 -66710.7942 -66701.4243 300.5608 212.6925 243.7604 468960.3422 -30.1731 -30.0832 PRESSURE: 285250 -280.051 84.6492 -238.238 201.797 444.967 365.576 -283.249 314.87 -251.136 GPRESSURE: 285250 -198.614 90.2287 -136.291 145.324 312.008 373.42 -247.174 386.302 -146.332 PRESSAVG: 285250 49.2933 -21.3203 238.559 63.0847 39.0519 131.087 -10.2413 106.769 -44.9483 GPRESSAVG: 285250 46.0266 -15.7851 236.158 51.3072 41.5031 124.976 -14.1146 124.301 -47.3284 ENERGY: 285250 2742.4045 12088.6536 6285.4045 250.2611 -122122.3979 2034.7962 731.0126 0.0000 30980.0916 -67009.7737 301.6795 -66800.5003 -66774.2915 300.3578 -28.7403 -10.9797 470007.7912 14.4656 13.4004 TCL: membrane dimensions at step 34300: {16.43877632 -15.5377026796} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4549 4564 4573 4594 4633 4636 4660 4675 4687 4726 4747 4768 4846 4900 4915 5218 5284 5422 5470 5533 5611 5737 5740 5800 5905 5908 5968 6037 6061 9852 9888 9918 10035 10041 10047 10062 10095 10200 10236 10245 10293 10374 10413 10416 10548 10671 10779 10797 11115 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15414 15492 15555 15693 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 22009 23035 25804 26092 28144 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4480 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5758 5803 5809 5875 9864 9906 9909 9912 9936 10188 10239 10320 10341 10350 10461 10560 10563 10698 10722 14886 14913 14916 14919 14931 14949 15039 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15327 15342 15396 15438 15486 15489 15513 15522 15549 15552 15612 15642 15825 15867 15909 15984 16074 16077 16083 16104 18958 18982 19021 19048 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24979 25423 25456 26293 26653 26722 27346 27598 30792 30813 30876 30882 30969 32738 34603 34726 34732 36657 39331 39532 39802 43678 TCL: Reassign waters to push at step: 34300 PRESSURE: 285300 -448.71 36.7904 -72.5301 46.1485 -212.455 235.108 200.102 233.287 155.714 GPRESSURE: 285300 -332.74 -29.7879 -40.4254 79.9627 -171.127 259.287 230.192 222.7 66.9567 PRESSAVG: 285300 38.9331 109.765 -238.817 167.214 -2.6648 276.894 -69.2006 199.635 59.7713 GPRESSAVG: 285300 38.0492 110.431 -230.904 168.34 1.17938 275.556 -72.283 191.504 51.9809 ENERGY: 285300 2785.4116 12093.6226 6300.2425 251.0134 -121935.8048 1955.9904 718.6873 0.0000 30788.6609 -67042.1760 299.8154 -66824.1216 -66833.1724 300.2550 -168.4837 -145.6369 469897.1411 32.0132 30.4032 PRESSURE: 285350 -482.08 -30.1101 -467.266 -202.445 -483.564 -529.796 -103.952 -372.181 -846.132 GPRESSURE: 285350 -394.838 84.2526 -636.248 -86.8977 -455.344 -472.238 -212.88 -356.309 -880.181 PRESSAVG: 285350 -58.1305 60.9913 -226.654 -9.85311 -34.8602 21.2764 25.5168 75.709 20.4575 GPRESSAVG: 285350 -53.9838 60.4314 -232.106 -10.3544 -45.6397 31.5364 37.1842 82.2114 29.5526 ENERGY: 285350 2767.7450 12034.4657 6315.4589 248.6927 -121809.2011 2004.2584 725.8416 0.0000 30609.5231 -67103.2157 298.0710 -66889.4661 -66884.3833 299.6582 -603.9253 -576.7878 470070.6733 -24.1777 -23.3570 TCL: membrane dimensions at step 34400: {16.5040495304 -15.5717784478} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4549 4564 4573 4594 4636 4660 4675 4687 4726 4747 4768 4846 4900 4915 5218 5284 5329 5422 5533 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10095 10200 10236 10245 10293 10413 10416 10671 10797 14871 14880 14895 14910 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 23800 25804 28144 30783 30867 30894 30921 30945 32708 32819 34717 34744 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5635 5803 5809 5875 9864 9906 9909 9912 9936 9972 10188 10239 10320 10350 10455 10461 10518 10560 10563 10698 10722 10977 14886 14913 14916 14919 14931 14949 15039 15066 15078 15177 15249 15282 15285 15288 15306 15327 15342 15363 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15948 15984 16074 16077 16083 16104 18958 18982 19021 19048 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24979 25423 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 34603 34726 34732 34762 36657 39331 39532 39802 TCL: Reassign waters to push at step: 34400 PRESSURE: 285400 -219.605 -21.1129 -49.5949 -56.5198 164.013 -117.154 282.548 84.8365 392.912 GPRESSURE: 285400 -172.721 -125.299 -76.8026 -11.0361 268.762 -80.0059 237.12 196.284 358.554 PRESSAVG: 285400 -25.6563 60.5447 -329.3 -93.6453 -190.335 -208.784 19.4597 15.3855 40.2058 GPRESSAVG: 285400 -23.9248 61.0519 -328.136 -97.8895 -186.752 -215.669 23.1002 2.94054 33.6927 ENERGY: 285400 2808.1438 11928.9710 6282.8112 276.8107 -122135.7189 2186.1386 714.3701 0.0000 30709.5194 -67228.9541 299.0447 -67015.3945 -67006.8295 299.3941 112.4398 151.5316 469261.4800 -58.5951 -58.9946 PRESSURE: 285450 -14.1024 -195.926 -67.8044 116.506 -231.634 -59.4211 1.50931 38.1961 -4.64275 GPRESSURE: 285450 23.4879 -146.598 -82.929 148.201 -165.152 -143.032 -121.799 48.1873 -15.964 PRESSAVG: 285450 10.3151 -84.8585 43.8978 47.8985 2.67943 -89.1312 246.624 54.8527 111.817 GPRESSAVG: 285450 -7.58087 -94.0006 54.3618 60.4577 10.1493 -103.545 233.674 60.748 114.642 ENERGY: 285450 2811.1945 12146.7242 6268.5513 272.6869 -121946.9727 1962.3989 719.3627 0.0000 30725.2772 -67040.7770 299.1982 -66824.5511 -66827.9367 299.5455 -83.4598 -52.5427 468663.0895 41.6039 39.0701 TCL: membrane dimensions at step 34500: {16.5303032319 -15.5901778359} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4675 4687 4726 4747 4768 4846 4900 4915 5218 5284 5422 5533 5539 5611 5626 5737 5740 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10095 10200 10236 10245 10293 10374 10413 10416 10671 10797 14871 14880 14895 14925 14928 14958 14982 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 23800 25804 30783 30834 30867 30894 30921 30945 32708 32819 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4480 4522 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5395 5434 5548 5635 5803 5809 5875 9864 9906 9909 9912 9936 10188 10239 10320 10341 10350 10455 10461 10518 10560 10563 10698 10722 10977 14886 14913 14919 14931 14949 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15327 15342 15363 15396 15438 15486 15489 15513 15522 15549 15552 15612 15744 15825 15849 15867 15909 15948 15984 16074 16083 16104 18958 18982 19021 19048 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24403 24979 25423 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 34603 34726 34732 34762 36567 36657 39331 39715 39802 TCL: Reassign waters to push at step: 34500 PRESSURE: 285500 -292.917 48.5734 207.085 441.372 -106.402 37.0327 127.411 -67.4851 -440.4 GPRESSURE: 285500 -273.886 34.0079 103.189 429.621 -67.6675 -101.394 125.536 -18.1306 -495.885 PRESSAVG: 285500 -27.8528 -32.6426 -12.9354 385.759 67.4192 -87.2033 4.08286 -96.9714 -96.2954 GPRESSAVG: 285500 -14.7077 -15.6918 -22.4088 374.047 54.7792 -80.7506 13.3199 -88.5057 -98.7502 TIMING: 285500 CPU: 984.772, 0.0277721/step Wall: 984.772, 0.0277721/step, 1.67018 hours remaining, 87747 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 285500 2792.9548 12052.4543 6264.5023 266.5675 -122189.0862 2080.8278 740.5644 0.0000 30953.9635 -67037.2515 301.4251 -66825.4348 -66815.2139 300.3566 -279.9064 -279.1461 467917.1137 -18.9097 -19.5596 PRESSURE: 285550 -453.415 14.2996 -87.5808 227.004 64.813 87.9373 -483.516 28.0583 345.453 GPRESSURE: 285550 -377.537 1.19196 90.8746 219.239 217.684 3.74519 -517.858 40.8487 232.652 PRESSAVG: 285550 -18.4605 5.21319 245.524 290.754 23.1413 129.955 -29.148 11.8138 -88.0625 GPRESSAVG: 285550 -22.7167 -7.63546 251.58 287.762 25.4734 136.276 -41.4754 -7.32012 -87.2857 ENERGY: 285550 2763.5297 11908.4869 6297.7590 266.4048 -121950.7273 2046.9902 741.8938 0.0000 30832.5676 -67093.0953 300.2429 -66880.6373 -66871.2441 300.5477 -14.3830 24.2664 467999.7087 -27.7939 -28.1763 TCL: membrane dimensions at step 34600: {16.5578052761 -15.5567267003} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4726 4747 4768 4846 4900 4915 5218 5284 5329 5422 5611 5737 5740 5800 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10095 10200 10236 10245 10293 10413 10416 10548 10671 10797 11115 14871 14874 14880 14895 14925 14928 14958 14982 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 20485 21124 22009 23035 25804 30783 30834 30867 30894 30921 30945 32708 32819 34717 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5395 5434 5548 5635 5803 5809 5875 9864 9906 9909 9912 9936 9972 10086 10188 10239 10320 10341 10350 10455 10461 10560 10563 10698 10722 10977 14886 14913 14919 14931 14949 15039 15066 15078 15093 15177 15180 15249 15282 15285 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15642 15825 15849 15867 15909 15984 16074 16083 16104 18958 18982 19021 19048 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24979 25423 25456 26293 26653 26722 27346 30792 30876 30882 32738 34603 34726 34732 36567 36657 39331 39802 43678 TCL: Reassign waters to push at step: 34600 PRESSURE: 285600 -417.633 -49.4714 293.774 -289.787 -471.201 -195.079 -1.79287 -125.351 -333.021 GPRESSURE: 285600 -352.659 -63.4508 202.258 -346.517 -533.532 -201.323 63.0473 -91.1535 -219.539 PRESSAVG: 285600 -36.5665 -14.7575 216.823 -14.1993 57.288 9.09243 -120.546 11.6768 -67.9092 GPRESSAVG: 285600 -31.6897 -2.84436 220.771 -12.6945 55.2627 -5.90328 -116.531 23.7422 -64.5538 ENERGY: 285600 2843.6282 12136.9366 6349.1361 252.1911 -122243.0480 2158.2593 722.3229 0.0000 30661.2231 -67119.3507 298.5744 -66902.0035 -66910.8362 300.1050 -407.2851 -368.5767 467056.5686 -15.7292 -13.6602 PRESSURE: 285650 292.965 232.635 -214.994 -68.12 146.598 -431.617 -116.521 -367.513 147.966 GPRESSURE: 285650 265.045 109.853 -361.157 -44.3407 219.561 -426.225 -86.6676 -412.133 171.007 PRESSAVG: 285650 68.1638 88.85 15.8218 -207.912 57.5858 -86.9559 -68.3472 -20.2374 -20.9764 GPRESSAVG: 285650 68.9295 84.6174 17.8142 -195.312 58.0818 -70.5674 -72.9363 -43.1208 -18.8046 ENERGY: 285650 2784.4748 12060.5219 6294.0670 268.5407 -122212.8466 2109.0164 724.2398 0.0000 30916.1875 -67055.7985 301.0572 -66844.9861 -66830.4238 300.6105 195.8429 218.5376 466863.9239 34.9244 36.0689 TCL: membrane dimensions at step 34700: {16.6178702559 -15.567757755} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4636 4660 4663 4675 4687 4726 4747 4768 4840 4846 4900 4915 5218 5284 5329 5422 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10095 10161 10200 10236 10245 10293 10413 10416 10671 10797 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 23800 25804 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5395 5434 5548 5632 5635 5803 5809 5875 9864 9906 9909 9912 9936 9972 10086 10188 10215 10239 10320 10341 10350 10455 10482 10518 10560 10563 10698 10722 10977 14886 14913 14919 14931 14949 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15849 15867 15909 15984 16074 16083 16104 18958 18982 19021 19048 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24979 25423 25456 26293 26653 26722 27346 30792 30876 30882 32738 34603 34726 34732 36657 39331 39802 43678 TCL: Reassign waters to push at step: 34700 PRESSURE: 285700 103.879 540.305 -284.343 277.403 -215.754 -335.863 60.001 -339.349 -104.511 GPRESSURE: 285700 175.36 381.034 -189.508 190.842 -201.4 -232.344 27.0861 -311.843 -144.445 PRESSAVG: 285700 10.2946 200.8 -143.576 -117.675 -28.5073 -173.31 129.985 -111.238 5.85574 GPRESSAVG: 285700 6.44693 197.135 -143.409 -118.158 -21.802 -180.13 133.985 -98.9487 3.91938 ENERGY: 285700 2813.2176 11927.3319 6326.5525 249.0435 -121686.4420 1875.6699 730.2984 0.0000 30758.7560 -67005.5722 299.5242 -66791.6342 -66788.9946 300.2252 -72.1286 -56.8281 467166.1778 -4.1190 -3.8119 PRESSURE: 285750 -97.0429 -99.6878 245.296 102.512 -198.489 -167.64 483.367 -97.5558 -43.2067 GPRESSURE: 285750 -196.795 6.1186 207.611 134.857 -64.2984 -97.8126 428.052 -168.578 16.1864 PRESSAVG: 285750 -21.4055 148.685 -200.028 153.601 -31.5669 -144.345 133.879 -154.238 -32.383 GPRESSAVG: 285750 -26.0666 157.076 -196.115 149.77 -34.5168 -135.741 135.563 -161.053 -35.1845 ENERGY: 285750 2794.8229 12029.5362 6361.0025 245.1709 -121846.6462 1877.5491 728.0271 0.0000 30846.0618 -66964.4757 300.3743 -66751.0110 -66745.0989 299.8232 -112.9128 -81.6357 467368.9826 -28.4518 -31.9226 TCL: membrane dimensions at step 34800: {16.6334935239 -15.563719492} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4726 4747 4768 4840 4846 4900 4915 5218 5284 5422 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9852 9882 9888 9918 10035 10041 10047 10062 10095 10161 10200 10236 10293 10416 10671 10740 10788 10797 11115 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15291 15324 15408 15492 15555 15693 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 23800 25804 26818 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5395 5434 5548 5803 5809 5875 9864 9903 9906 9909 9912 9936 9972 10086 10128 10188 10215 10239 10320 10341 10350 10455 10461 10482 10518 10560 10563 10698 10722 10920 10977 14886 14913 14919 14931 14949 15039 15066 15078 15177 15180 15249 15282 15285 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15849 15867 15909 15984 16074 16077 16083 16104 18958 18982 19021 19048 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19594 19597 19624 19714 19759 19840 19900 19933 24142 24250 24403 24979 25423 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 36657 39331 39802 43678 TCL: Reassign waters to push at step: 34800 PRESSURE: 285800 -341.391 16.286 -19.0743 483.074 54.2751 -24.2297 -60.7985 146.613 -416.56 GPRESSURE: 285800 -318.052 130.45 -90.0618 495.986 38.2072 -31.9 -102.421 92.3776 -302.117 PRESSAVG: 285800 -26.9362 -83.7051 4.89266 313.268 -42.8894 -89.2935 37.2566 41.5703 26.3594 GPRESSAVG: 285800 -29.7763 -84.0077 -0.300529 314.476 -43.8359 -98.4661 29.0227 41.7235 30.736 ENERGY: 285800 2800.1281 11932.8302 6258.1649 254.8317 -121801.5435 1946.5273 704.8039 0.0000 30901.8026 -67002.4547 300.9171 -66788.1623 -66781.7635 301.3762 -234.5588 -193.9871 467870.2549 -14.4887 -14.2921 PRESSURE: 285850 -38.2281 444.095 -131.21 486.433 -125.53 -349.215 -128.055 -33.0656 138.798 GPRESSURE: 285850 8.04967 434.465 -208.627 361.309 -54.4129 -311.281 -12.3055 21.3322 59.9104 PRESSAVG: 285850 54.2815 -56.3792 94.4505 245.301 10.5822 -195.344 56.3131 48.0785 -30.4338 GPRESSAVG: 285850 52.2954 -68.4369 83.5401 250.521 10.4562 -199.002 75.1038 59.4349 -35.9089 ENERGY: 285850 2801.2588 12033.4856 6302.4609 244.3926 -121987.3849 1983.9391 752.5866 0.0000 30776.3138 -67092.9475 299.6951 -66876.6904 -66879.2156 299.9674 -8.3203 4.5157 467581.9034 11.4766 8.9476 TCL: membrane dimensions at step 34900: {16.609741067 -15.523238469} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4675 4687 4726 4747 4768 4840 4846 4900 4915 5218 5233 5284 5422 5611 5737 5800 5827 5905 5908 5968 6037 6061 9849 9852 9858 9882 9888 9918 10035 10047 10062 10200 10236 10293 10374 10413 10671 10740 10788 10797 11115 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 19567 20485 21124 23035 23800 25804 26818 30783 30834 30894 30921 30945 32708 32819 34633 34717 34744 36558 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5632 5635 5758 5803 5809 5875 9861 9864 9903 9906 9909 9912 9936 9972 10128 10188 10239 10287 10320 10341 10350 10461 10482 10518 10560 10563 10698 10722 10920 10977 14886 14913 14919 14931 14949 15039 15066 15078 15177 15249 15282 15285 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19048 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24979 25423 25456 26293 26653 26722 27346 30792 30813 30876 30882 30897 32801 34603 34726 34732 36567 36657 39331 39715 39802 TCL: Reassign waters to push at step: 34900 PRESSURE: 285900 -485.402 -88.7949 -190.075 -223.305 -130.894 -256.042 -128.706 58.5339 448.603 GPRESSURE: 285900 -432.425 -152.505 -103.718 -18.6899 -204.731 -446.615 -159.567 24.5052 520.651 PRESSAVG: 285900 -1.23538 225.982 -4.92875 102.264 -18.7351 -277.238 39.553 18.0933 -7.9404 GPRESSAVG: 285900 -4.10706 236.973 4.27524 98.8359 -20.0134 -286.488 30.3137 15.7052 -0.38944 ENERGY: 285900 2740.6623 12110.9543 6294.0362 228.7545 -121914.6743 1843.1673 718.1211 0.0000 30702.3036 -67276.6749 298.9744 -67059.5533 -67065.7506 299.2355 -55.8976 -38.8349 467354.5599 -9.3036 -8.1700 PRESSURE: 285950 -253.563 -164.864 107.281 -15.0972 100.522 -499.986 -137.182 -302.313 381.592 GPRESSURE: 285950 -224.978 -213.541 7.95032 42.2927 185.116 -413.39 -88.1859 -198.123 425.642 PRESSAVG: 285950 -54.5478 -219.1 47.6036 -215.924 26.7735 -268.697 -67.7915 -25.745 199.42 GPRESSAVG: 285950 -64.1114 -231.483 43.5411 -221.833 29.6629 -260.785 -66.8747 -20.222 200.052 ENERGY: 285950 2749.5597 11993.1522 6335.9741 239.3433 -122168.9412 2095.9272 727.2359 0.0000 30677.4479 -67350.3009 298.7324 -67134.3478 -67138.3102 298.7217 76.1836 128.5932 466709.5170 57.2153 55.2010 TCL: membrane dimensions at step 35000: {16.6049453317 -15.5193283749} TCL: Waters to push Up: 4435 4438 4453 4465 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4726 4747 4768 4840 4846 4900 4915 5218 5233 5284 5422 5611 5737 5800 5827 5905 5908 5968 6037 6061 9852 9882 9888 9918 10035 10047 10062 10095 10200 10236 10293 10374 10413 10416 10671 10740 10788 10797 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 23035 23800 25804 26818 30783 30834 30894 30921 30945 32708 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5395 5434 5548 5803 5809 5875 9861 9864 9906 9909 9912 9936 9972 10128 10188 10215 10239 10287 10320 10341 10350 10455 10461 10482 10518 10560 10563 10698 10722 10920 10977 14886 14913 14919 14931 14949 14973 15039 15066 15078 15102 15177 15180 15249 15282 15285 15288 15306 15327 15342 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15849 15867 15909 15984 16074 16077 16083 16104 18958 18982 19021 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19594 19597 19624 19714 19759 19900 19933 24142 24250 24403 24979 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 32801 34603 34726 34732 36567 36657 39331 39715 39802 43678 TCL: Reassign waters to push at step: 35000 PRESSURE: 286000 205.592 -79.074 121.566 6.31761 -266.069 242.663 -28.2876 87.9762 217.045 GPRESSURE: 286000 182.475 11.6443 189.764 29.2069 -207.941 135.895 -38.4262 96.1782 243.005 PRESSAVG: 286000 12.1614 -258.457 196.122 -77.9365 -22.0936 -177.822 -12.3341 -133.293 -82.6126 GPRESSAVG: 286000 17.6414 -244.021 197.763 -86.567 -18.4957 -176.401 -25.6043 -132.119 -85.7287 TIMING: 286000 CPU: 998.711, 0.0278778/step Wall: 998.711, 0.0278778/step, 1.67267 hours remaining, 87825 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 286000 2777.6278 11913.1342 6348.0430 274.5160 -122317.4585 2200.4277 718.7311 0.0000 30682.5692 -67402.4094 298.7823 -67188.2229 -67185.1001 298.6392 52.1893 72.5130 465744.0664 -30.8483 -28.8610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 286000 WRITING COORDINATES TO DCD FILE AT STEP 286000 WRITING COORDINATES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 286050 -74.1705 -55.4505 504.38 -147.133 -37.559 94.6679 495.55 -169.196 387.147 GPRESSURE: 286050 6.47295 -33.9436 616.473 -115.596 42.5711 121.374 397.688 -253.988 338.782 PRESSAVG: 286050 101.875 -58.5076 129.408 -76.2212 53.9839 215.907 142.84 -13.2889 -23.77 GPRESSAVG: 286050 100.432 -66.1567 119.611 -62.634 53.3999 218.368 149.29 -27.1112 -23.9405 ENERGY: 286050 2827.6744 12077.6586 6286.2996 262.0350 -122458.4124 2380.9288 725.0341 0.0000 30579.7565 -67319.0254 297.7811 -67105.2859 -67100.7474 299.0461 91.8059 129.2755 465220.4189 44.0297 43.2972 TCL: membrane dimensions at step 35100: {16.6098070698 -15.4508810427} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4726 4747 4768 4840 4846 4900 4915 5218 5233 5284 5422 5611 5737 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10161 10200 10236 10293 10374 10413 10416 10671 10740 10788 10797 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 23035 23800 25804 26818 30729 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5632 5803 5809 5875 9861 9864 9906 9909 9912 9936 9972 10086 10188 10215 10239 10320 10341 10350 10455 10461 10518 10560 10563 10698 10722 10920 14886 14913 14919 14931 14949 15039 15066 15078 15087 15102 15177 15180 15249 15282 15285 15288 15306 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19900 19933 24142 24250 24979 25456 26293 26653 26722 27346 30792 30876 30882 32738 32801 34603 34726 34732 34762 36657 39331 39715 39802 43678 TCL: Reassign waters to push at step: 35100 PRESSURE: 286100 -582.031 43.1573 143.725 100.796 74.8731 -53.0079 204.956 -63.4097 -518.042 GPRESSURE: 286100 -456.664 -35.7459 117.351 54.0249 -6.97061 11.9187 8.79178 -94.4413 -492.461 PRESSAVG: 286100 57.5879 33.3449 246.898 -13.7074 34.8314 -78.3226 231.13 -278.721 45.495 GPRESSAVG: 286100 64.1815 29.4023 262.111 -19.0548 29.6253 -86.0348 234.846 -265.429 47.7344 ENERGY: 286100 2819.5188 12018.3240 6244.3941 257.5393 -122188.8248 2061.8705 741.6891 0.0000 30843.1616 -67202.3273 300.3461 -66986.9419 -66988.9483 300.6752 -341.7331 -318.6985 465316.6247 45.9714 47.1804 PRESSURE: 286150 537.554 62.2897 -237.447 197.188 105.75 -110.56 -4.45625 189.989 502.747 GPRESSURE: 286150 590.407 21.6905 -217.564 189.086 137.06 -106.541 -52.2986 87.0213 446.824 PRESSAVG: 286150 -74.0422 -52.3177 -108.859 48.6028 11.2982 -182.816 17.952 7.59053 -0.849967 GPRESSAVG: 286150 -78.8865 -54.9408 -114.022 43.4395 13.6443 -170.909 17.6788 -1.01368 -3.65262 ENERGY: 286150 2771.9368 11952.9332 6287.4900 255.3908 -121931.8285 1893.5967 728.0644 0.0000 30790.0601 -67252.3565 299.8290 -67036.2802 -67035.6762 299.5716 382.0171 391.4302 465551.9752 -21.1980 -22.9649 TCL: membrane dimensions at step 35200: {16.6380863858 -15.4299210404} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5218 5233 5284 5422 5611 5737 5800 5827 5836 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10236 10245 10293 10413 10416 10671 10737 10740 10788 10797 14871 14874 14880 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 23035 23800 25804 26818 30783 30867 30894 30921 30945 32708 32792 32819 34633 34717 34744 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5632 5803 5809 5875 9861 9864 9903 9906 9909 9912 9936 9972 10011 10086 10188 10239 10320 10341 10350 10455 10461 10560 10563 10698 10722 10920 14886 14913 14916 14919 14931 14949 15039 15066 15078 15087 15102 15177 15180 15249 15282 15285 15288 15306 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19759 19840 19900 19933 24142 24250 24403 24979 26293 26653 26722 27346 30792 30876 30882 32738 32801 34603 34726 34732 34741 34762 36657 39331 TCL: Reassign waters to push at step: 35200 PRESSURE: 286200 -83.0713 109.939 -216.98 -22.9404 -298.03 -355.141 -132.362 -239.465 34.6992 GPRESSURE: 286200 46.0909 71.3876 -62.419 39.7191 -343.411 -320.702 -234.712 -119.704 5.15869 PRESSAVG: 286200 56.5283 -72.2378 -169.511 -82.5316 -21.8032 -104.609 -30.0073 112.9 23.2045 GPRESSAVG: 286200 65.0512 -54.5189 -163.737 -77.4397 -21.6737 -111.151 -29.6314 110.833 19.4589 ENERGY: 286200 2744.7886 12051.8185 6330.7109 244.7643 -122159.5984 2040.7036 754.1412 0.0000 30895.0675 -67097.6040 300.8515 -66879.3541 -66888.2057 299.9936 -115.4674 -97.3871 465969.6527 19.3099 20.9455 PRESSURE: 286250 231.957 284.665 221.738 -57.6097 -146.156 13.7283 341.254 179.373 -47.5905 GPRESSURE: 286250 232.765 235.479 210.239 -214.496 -146.745 -149.558 80.6981 174.006 41.4977 PRESSAVG: 286250 -20.8238 243.969 -94.6241 3.32655 -25.9812 88.25 30.4306 206.862 -5.13038 GPRESSAVG: 286250 -17.8325 231.635 -94.9807 3.23913 -34.7067 92.7796 26.5539 207 0.657142 ENERGY: 286250 2794.7753 12071.0582 6330.2000 239.4979 -121940.4917 2068.8367 729.2364 0.0000 30642.0629 -67064.8244 298.3878 -66845.5225 -66857.4661 300.1526 12.7368 42.5061 466442.5950 -17.3118 -17.2940 TCL: membrane dimensions at step 35300: {16.6371564671 -15.4738587957} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5056 5218 5233 5284 5422 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10200 10236 10245 10275 10293 10374 10413 10416 10671 10788 10797 14871 14880 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 25804 26818 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 34744 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5395 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 9972 10011 10086 10239 10320 10341 10350 10461 10518 10563 10698 10722 10920 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19759 19840 19900 19933 24142 24250 24403 24979 26653 26722 27346 30792 30876 30882 32738 32765 32801 34603 34726 34732 34762 36567 36657 39331 TCL: Reassign waters to push at step: 35300 PRESSURE: 286300 513.666 -311.343 220.875 -324.487 188.57 -244.284 190.492 -111.834 339.411 GPRESSURE: 286300 535.087 -267.384 169.446 -163.864 293.473 -197.168 335.609 -77.0956 304.73 PRESSAVG: 286300 37.6473 4.82922 192.925 -163.874 24.2141 -81.6486 249.323 125.805 40.6547 GPRESSAVG: 286300 29.7701 12.6901 185.836 -163.084 30.571 -81.9412 247.664 133.017 40.7239 ENERGY: 286300 2686.3357 12083.4009 6301.3037 261.5163 -122083.6195 2220.1698 757.3842 0.0000 30727.3781 -67046.1307 299.2186 -66829.5832 -66834.7614 299.9235 347.2157 377.7632 466417.6549 34.1721 33.6884 PRESSURE: 286350 -187.467 15.9109 274.362 58.7467 89.6957 157.48 258.744 -7.63872 -579.598 GPRESSURE: 286350 -109.088 -40.7689 178.078 13.7198 4.73429 90.0045 363.727 -85.3992 -509.941 PRESSAVG: 286350 25.7854 -143.727 221.087 -96.2026 -5.22774 -57.0978 219.549 -98.1414 41.9082 GPRESSAVG: 286350 31.8919 -147.384 234.915 -86.6696 -14.6698 -53.3751 214.814 -101.478 46.0849 ENERGY: 286350 2819.0492 12094.7368 6330.5583 262.1230 -122079.6335 2018.6503 739.7487 0.0000 30899.6410 -66915.1261 300.8961 -66700.4185 -66699.0555 300.3874 -225.7899 -204.7648 466048.1530 20.8220 21.1023 TCL: membrane dimensions at step 35400: {16.6187634756 -15.4857145434} TCL: Waters to push Up: 4435 4453 4474 4489 4501 4525 4540 4549 4564 4573 4594 4636 4660 4663 4675 4687 4726 4747 4768 4840 4846 4900 4915 5218 5233 5284 5422 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10200 10236 10245 10293 10374 10413 10416 10578 10671 10740 10788 10797 14871 14874 14880 14895 14910 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15726 15804 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19348 19540 20485 21124 22009 23035 23800 25804 30783 30894 30921 30945 32708 32819 34633 34717 34744 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10215 10239 10320 10341 10350 10461 10482 10563 10698 10722 10920 14886 14913 14919 14949 15066 15078 15177 15249 15282 15285 15288 15306 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19759 19840 19900 19933 24142 24250 24979 25456 26293 26653 26722 27346 30792 30876 30882 32738 32765 32801 34603 34726 34732 34762 36567 36657 39331 39715 TCL: Reassign waters to push at step: 35400 PRESSURE: 286400 246.35 -52.6325 -251.204 -41.796 258.186 41.5796 -397.864 -334.765 431.769 GPRESSURE: 286400 223.974 -25.189 -180.495 0.356129 354.579 16.1398 -224.908 -404.487 456.824 PRESSAVG: 286400 3.77485 -69.9925 140.798 -15.0375 56.7862 75.0756 56.0654 -212.776 23.6859 GPRESSAVG: 286400 3.08842 -64.6159 139.169 -26.1571 54.2454 71.444 65.8283 -207.966 28.5379 ENERGY: 286400 2708.2262 11992.1935 6257.5255 255.5349 -122012.1181 2038.2288 737.2556 0.0000 30990.0740 -67033.0796 301.7767 -66818.3226 -66815.0313 301.3712 312.1017 345.1257 466093.9459 28.0823 28.6239 PRESSURE: 286450 65.3594 19.5085 241.465 -108.208 107.586 -27.5058 -121.276 -41.4136 -598.685 GPRESSURE: 286450 45.9785 84.0833 365.16 -30.0443 167.159 -72.1003 -194.506 -46.2499 -554.38 PRESSAVG: 286450 -3.22486 125.2 193.82 65.8991 27.2352 61.8957 -54.5353 -162.676 45.3572 GPRESSAVG: 286450 -6.7596 132.627 190.577 75.368 35.1838 53.8186 -48.0285 -160.109 33.693 ENERGY: 286450 2811.8030 12002.6005 6311.9131 256.2785 -122051.4345 1975.1824 715.1850 0.0000 30983.7065 -66994.7657 301.7147 -66779.6834 -66780.5078 300.4018 -141.9131 -113.7476 466216.8871 23.1225 20.7057 TCL: membrane dimensions at step 35500: {16.6333041401 -15.4780943906} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4501 4525 4540 4549 4564 4573 4594 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5218 5233 5284 5329 5422 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10200 10236 10245 10293 10374 10413 10578 10671 10740 10788 10797 11115 14871 14874 14880 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19348 19540 20485 21124 22009 23035 23800 25804 30783 30834 30894 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5053 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10215 10239 10320 10341 10350 10461 10563 10698 10722 10920 10977 14886 14913 14919 14949 15003 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19060 19138 19141 19147 19150 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19759 19840 19900 19933 24142 24250 24979 26293 26653 26722 27346 30792 30876 30882 30969 32765 32801 34603 34726 34732 34741 36567 36657 39331 39715 43678 TCL: Reassign waters to push at step: 35500 PRESSURE: 286500 -269.076 92.5196 378.373 -160.554 182.641 -146.159 -326.201 -57.0145 -109.194 GPRESSURE: 286500 -356.72 87.2938 281.728 -205.983 278.617 -310.596 -315.965 -28.8209 -4.69881 PRESSAVG: 286500 26.6911 210.794 363.388 32.041 97.7868 -61.4257 -211.431 6.94165 20.53 GPRESSAVG: 286500 23.5869 211.59 372.23 20.759 96.4315 -48.0275 -220.905 -3.8133 24.3195 TIMING: 286500 CPU: 1012.69, 0.0279506/step Wall: 1012.69, 0.0279506/step, 1.67315 hours remaining, 87693 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 286500 2779.5260 12102.1759 6352.6599 265.0266 -121816.5695 1747.6186 729.6547 0.0000 30714.3495 -67125.5582 299.0917 -66909.8087 -66911.3839 299.9528 -65.2095 -27.6005 466376.9411 48.3360 48.1126 PRESSURE: 286550 -200.801 -190.654 164.305 -372.198 -459.077 -446.939 -422.278 -258.876 538.311 GPRESSURE: 286550 -104.17 -138.268 295.468 -230.92 -348.721 -487.51 -321.631 -351.757 367.817 PRESSAVG: 286550 15.5401 190.381 347.772 -70.7365 -86.6559 -218.135 -311.321 -68.315 -51.5143 GPRESSAVG: 286550 15.0612 192.146 347.875 -63.6947 -81.5216 -225.029 -304.036 -62.2553 -64.2401 ENERGY: 286550 2792.8234 11986.9565 6232.8835 250.3039 -121737.2851 1890.7431 722.4020 0.0000 30780.5639 -67080.6087 299.7365 -66868.7096 -66859.2203 299.9258 -40.5224 -28.3580 465987.8889 -40.8767 -43.5668 TCL: membrane dimensions at step 35600: {16.6541764757 -15.4974817169} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5218 5233 5284 5422 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9852 9882 9888 9918 10035 10047 10062 10095 10200 10236 10245 10293 10413 10578 10671 10740 10779 10788 10797 11115 14871 14880 14895 14910 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15378 15408 15492 15555 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 23800 25804 28144 30783 30834 30894 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5053 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 10011 10239 10287 10320 10341 10350 10461 10482 10563 10698 10722 10920 14886 14913 14919 14949 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19048 19060 19138 19141 19147 19150 19165 19177 19234 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 24142 24979 25456 26293 26653 26722 27346 30792 30813 30876 30882 30969 32738 32765 32801 34603 34726 34732 34741 34762 36567 36657 39331 39715 43678 TCL: Reassign waters to push at step: 35600 PRESSURE: 286600 -87.2468 -80.7939 317.599 -173.287 -187.248 -256.65 100.507 -161.699 160.209 GPRESSURE: 286600 -75.3009 -103.234 272.789 -132.549 -240.583 -97.255 248.458 -141.827 276.582 PRESSAVG: 286600 12.6102 -55.0693 312.081 -196.659 24.6645 -334.123 -92.9914 -108.007 -14.2476 GPRESSAVG: 286600 16.8928 -59.6123 313.056 -195.589 10.3748 -325.138 -92.6607 -104.233 -4.35868 ENERGY: 286600 2687.6589 12011.6211 6219.4903 266.5584 -121667.3020 1881.8929 737.7085 0.0000 30745.4437 -67116.9282 299.3945 -66905.0826 -66899.3440 299.6767 -38.0954 -13.1004 467168.5847 7.6757 7.6363 PRESSURE: 286650 217.625 52.2852 -190.514 234.192 -19.6774 182.016 45.1245 112.443 -60.2864 GPRESSURE: 286650 285.501 -90.0946 -240.963 327.438 -81.4297 103.172 9.36038 -54.8155 4.42266 PRESSAVG: 286650 -60.8542 68.2785 -68.3995 120.991 -18.3545 -54.9374 -40.3605 -27.2121 -135.578 GPRESSAVG: 286650 -68.4272 58.5574 -70.189 134.633 -16.1834 -52.0194 -51.3323 -36.3113 -137.323 ENERGY: 286650 2739.5491 11979.6592 6285.6697 241.9433 -121925.3670 2013.4922 729.8778 0.0000 30707.4530 -67227.7229 299.0246 -67013.6896 -67016.4883 299.4010 45.8870 69.4981 467257.9268 -71.5954 -73.9777 TCL: membrane dimensions at step 35700: {16.6945530139 -15.5204637115} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4675 4687 4747 4768 4840 4846 4900 4915 5233 5284 5422 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10200 10236 10245 10293 10413 10578 10671 10740 10788 10797 11115 14871 14880 14895 14910 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15291 15324 15408 15492 15555 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 23800 25804 28144 30783 30834 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4651 4654 4738 4819 4855 4897 4909 4921 4966 5053 5068 5200 5224 5254 5395 5434 5548 5632 5803 5809 5875 9864 9906 9909 9912 9936 9972 10011 10086 10215 10239 10287 10320 10341 10350 10461 10563 10698 10722 14886 14913 14919 14949 15039 15066 15087 15102 15177 15249 15282 15288 15306 15327 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16077 16083 16104 18958 18982 19021 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19759 19840 19900 19933 24142 24979 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 32765 32801 34603 34726 34732 34741 34762 36567 36657 39331 39715 TCL: Reassign waters to push at step: 35700 PRESSURE: 286700 -367.757 -170.563 -263.894 183.598 53.082 247.305 185.575 187.74 -95.713 GPRESSURE: 286700 -277.518 -234.835 -319.775 248.163 101.081 203.139 265.113 278.005 -125.983 PRESSAVG: 286700 41.29 42.9601 -157.497 312.847 -72.309 8.73069 203.574 -34.0702 27.7 GPRESSAVG: 286700 37.0029 42.0408 -166.651 302.127 -66.7743 -1.51306 204.956 -41.7064 30.1714 ENERGY: 286700 2761.3717 11921.3831 6301.3184 257.4623 -121628.9203 1739.8740 714.9071 0.0000 30868.9708 -67063.6330 300.5974 -66853.2955 -66840.2355 299.2917 -136.7960 -100.8070 467995.3418 -1.1063 0.1334 PRESSURE: 286750 -9.4301 -68.298 -56.8897 58.7979 -378.545 -103.17 -27.261 -288.026 -387.916 GPRESSURE: 286750 3.47273 -70.3802 -111.601 185.061 -391.782 -26.3318 50.6095 -213.285 -328.606 PRESSAVG: 286750 -18.7262 -26.5476 -182.653 249.713 -55.1132 200.839 158.052 77.8646 18.5662 GPRESSAVG: 286750 -15.0696 -14.8805 -177.313 244.985 -57.8258 216.909 161.932 92.6893 20.4556 ENERGY: 286750 2769.3695 12212.1523 6321.0874 262.7763 -122084.2695 1999.9445 738.5247 0.0000 30577.3704 -67203.0445 297.7579 -66986.1835 -66996.1809 299.3966 -258.6304 -238.9717 467911.0231 -18.4244 -17.4800 TCL: membrane dimensions at step 35800: {16.7024160491 -15.5286848233} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4675 4687 4726 4747 4768 4840 4846 4900 4915 5218 5233 5284 5422 5611 5737 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10200 10245 10275 10293 10413 10578 10671 10740 10779 10788 10797 11115 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 23800 25804 28144 30783 30834 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5053 5068 5200 5224 5254 5395 5434 5548 5632 5803 5809 5875 9864 9906 9909 9912 9936 9972 10011 10086 10215 10239 10287 10320 10341 10350 10461 10482 10518 10563 10698 10722 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15948 15984 16074 16077 16083 16104 18958 18982 19021 19048 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 24142 24403 24979 25423 25456 26110 26293 26653 26722 27346 27850 30792 30813 30876 30882 30969 32738 32765 32801 34603 34726 34732 34741 34762 36567 36657 39331 39715 39802 TCL: Reassign waters to push at step: 35800 PRESSURE: 286800 173.758 290.866 481.944 13.4036 -261.346 -261.473 -143.123 -516.766 -298.944 GPRESSURE: 286800 201.974 194.445 434.234 -84.1523 -207.572 -263.942 -192.324 -599.331 -317.035 PRESSAVG: 286800 -64.8619 17.5664 47.4223 -83.0107 66.8016 -4.17085 -306.834 -187.799 -46.7171 GPRESSAVG: 286800 -60.312 22.4389 48.6318 -76.8195 65.0042 0.299676 -305.745 -192.935 -46.7257 ENERGY: 286800 2755.8333 11995.8629 6303.6472 233.3180 -122003.9071 2052.2529 760.7526 0.0000 30718.2112 -67184.0290 299.1293 -66972.6795 -66963.4882 299.5730 -128.8440 -107.5444 467904.8417 -14.9258 -14.0112 PRESSURE: 286850 -76.6593 146.266 266.299 -232.998 60.6234 305.298 -90.911 42.7925 150.355 GPRESSURE: 286850 -150.9 135.621 53.9167 -152.758 178.186 238.617 -43.0324 9.91084 198.921 PRESSAVG: 286850 91.2681 125.584 238.987 -199.216 -6.96193 144.115 -359.646 -115.496 113.583 GPRESSAVG: 286850 92.2554 113.878 232.167 -198.623 -7.56473 126.206 -363.125 -105.655 117.537 ENERGY: 286850 2718.6120 11881.9930 6244.6637 250.0495 -122228.2016 2164.7257 734.0923 0.0000 31038.6572 -67195.4080 302.2498 -66983.0069 -66975.3589 300.0902 44.7729 75.4026 466414.0788 65.9630 67.4091 TCL: membrane dimensions at step 35900: {16.6887395237 -15.5071369253} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4726 4747 4768 4840 4846 4900 4915 5218 5233 5284 5422 5611 5737 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 9960 10035 10047 10062 10095 10236 10245 10293 10338 10413 10578 10671 10740 10779 10788 10797 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15726 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 19567 20485 21124 22009 23035 23800 25804 28144 30783 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4966 5053 5068 5200 5224 5254 5395 5425 5434 5548 5632 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10128 10188 10215 10239 10287 10320 10341 10350 10461 10518 10563 10698 10722 14886 14913 14919 14949 15039 15066 15078 15087 15177 15249 15282 15285 15288 15306 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15984 16068 16074 16077 16083 16104 18958 18982 19021 19030 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 24142 24403 24979 25423 25456 26110 26293 26653 26722 27346 30792 30813 30876 30882 32738 32765 32801 34603 34726 34732 34741 36567 36657 39331 39715 39802 TCL: Reassign waters to push at step: 35900 PRESSURE: 286900 171.844 185.151 -147.63 118.734 -20.6147 154.868 155.661 13.8595 207.687 GPRESSURE: 286900 168.3 192.007 -89.7288 106.512 132.829 168.922 204.166 -4.54286 170.7 PRESSAVG: 286900 34.1249 101.767 52.3735 -151.645 10.0477 113.994 69.8422 -150.649 69.5197 GPRESSAVG: 286900 34.7495 105.787 59.5832 -148.141 16.9213 119.423 76.5153 -159.198 65.7527 ENERGY: 286900 2812.1944 11904.1611 6329.9721 262.2444 -122380.5561 2215.0537 735.9375 0.0000 31105.1380 -67015.8550 302.8972 -66802.5959 -66799.2709 300.7868 119.6387 157.2764 466651.1376 37.8974 39.1412 PRESSURE: 286950 27.9311 7.02776 74.5317 160.731 125.181 -58.8497 246.403 11.155 -213.558 GPRESSURE: 286950 -8.60618 -15.4809 -47.9922 40.677 265.024 -107.592 428.812 65.2896 -213.102 PRESSAVG: 286950 -52.9109 22.6599 -59.6735 76.5235 85.9019 -12.0623 259.92 -24.9447 21.4467 GPRESSAVG: 286950 -48.0644 21.782 -75.8037 77.6331 77.172 3.89731 269.601 -34.0613 21.8253 ENERGY: 286950 2737.9494 12062.0746 6288.7718 238.4230 -122046.1829 1928.2684 745.9513 0.0000 31008.3617 -67036.3826 301.9548 -66822.2153 -66818.5779 301.3153 -20.1488 14.4386 467237.8862 18.1459 16.9776 TCL: membrane dimensions at step 36000: {16.7249171771 -15.5373282796} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5233 5284 5422 5611 5737 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10095 10224 10245 10293 10413 10548 10578 10671 10740 10788 10797 14871 14880 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19540 19567 20485 21124 22009 23035 23800 25804 28144 30783 30834 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4789 4819 4855 4897 4909 4966 5053 5068 5200 5224 5254 5395 5425 5434 5548 5569 5632 5803 5809 5875 9864 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10239 10287 10320 10341 10350 10461 10518 10563 10698 10722 10920 14886 14913 14919 14949 15039 15066 15078 15087 15177 15249 15282 15285 15288 15306 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16077 16083 16104 18958 18982 19021 19030 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19717 19759 19840 19900 19933 20722 24142 24250 24403 24979 25330 25423 25456 26293 26653 26722 27346 30792 30813 30876 30882 30969 32738 32765 32801 34603 34726 34732 34741 36567 36657 39331 39802 TCL: Reassign waters to push at step: 36000 WRITING COORDINATES TO DCD FILE AT STEP 287000 WRITING COORDINATES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 287000 326.845 -156.39 115.715 -68.3981 -157.972 251.247 42.1729 584.643 -205.548 GPRESSURE: 287000 354.542 -137.006 205.996 -124.772 -224.187 175.891 103.623 614.626 -131.53 PRESSAVG: 287000 154.936 -168.392 106.785 -52.881 -44.4575 -71.5575 145.15 148.743 -44.6304 GPRESSAVG: 287000 148.516 -165.061 121.668 -57.8968 -44.7164 -78.4393 139.392 144.992 -42.6767 TIMING: 287000 CPU: 1026.65, 0.0279251/step Wall: 1026.65, 0.0279251/step, 1.66775 hours remaining, 87965 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 287000 2768.1655 12057.3675 6368.0280 270.9260 -122270.3555 2121.3801 736.8669 0.0000 30939.9090 -67007.7124 301.2882 -66791.7532 -66794.4772 300.5152 -12.2252 -0.3919 467063.5469 21.9492 20.3744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 287000 PRESSURE: 287050 -68.3437 -194.708 -239.949 -268.453 -463.476 -625.86 -486.607 -414.08 -227.786 GPRESSURE: 287050 61.5863 -177.467 -282.75 -286.649 -485.401 -629.982 -514.575 -187.893 -217.538 PRESSAVG: 287050 29.7127 -12.4969 -106.895 -33.9697 44.1672 -179.395 -315.364 141.701 0.299236 GPRESSAVG: 287050 30.4865 -7.24888 -101.734 -38.2388 39.646 -173.055 -317.557 136.723 0.99711 ENERGY: 287050 2796.4167 12015.7761 6344.0088 261.7130 -121875.1262 1968.8142 732.4368 0.0000 30722.9737 -67032.9869 299.1757 -66816.2511 -66821.2550 300.1040 -253.2017 -213.7843 468323.4038 24.7264 23.7099 TCL: membrane dimensions at step 36100: {16.8135316105 -15.5849798482} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4636 4660 4663 4675 4687 4726 4747 4768 4840 4846 4900 4915 5023 5233 5284 5422 5611 5737 5740 5800 5827 5905 5908 5968 6031 6037 6061 9849 9852 9882 9888 9918 9960 10035 10041 10047 10062 10095 10200 10236 10245 10293 10338 10413 10416 10578 10671 10740 10788 10797 11115 14871 14880 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15291 15324 15372 15378 15408 15492 15555 15693 16086 16110 16242 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19540 19567 20485 21124 22009 23035 25804 27940 28144 30783 30834 30921 30945 32708 32792 32819 34633 34717 36558 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4819 4855 4909 4966 5053 5068 5200 5224 5254 5395 5425 5434 5548 5632 5803 5809 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10239 10287 10320 10341 10350 10461 10563 10698 10722 10920 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16077 16083 16104 18958 18982 19021 19030 19048 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19717 19759 19840 19900 19933 22231 24142 24403 24979 25330 25456 26653 26722 27346 30792 30813 30876 30882 32738 32765 32801 34603 34726 34732 34741 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 36100 PRESSURE: 287100 -722.83 31.1008 -193.657 -139.163 381.452 -405.026 -488.424 -342.547 -217.67 GPRESSURE: 287100 -746.418 119.663 -222.581 -170.506 421.486 -472.557 -379.6 -383.889 -147.96 PRESSAVG: 287100 -66.954 67.9086 -230.567 -54.8077 -74.4876 -381.686 -574.161 -238.948 -0.139914 GPRESSAVG: 287100 -67.8574 66.6423 -244.198 -45.318 -73.3502 -385.256 -562.688 -221.053 3.01192 ENERGY: 287100 2778.5679 12007.8357 6353.0479 243.4352 -121966.4998 2085.5472 744.8039 0.0000 30690.9579 -67062.3041 298.8640 -66844.9720 -66851.4403 300.4071 -186.3493 -157.6309 467895.6642 -47.1938 -46.0652 PRESSURE: 287150 23.9841 -62.8341 391.204 -135.644 -119.705 165.386 431.419 -172.145 160.132 GPRESSURE: 287150 154.115 5.04815 462.56 -18.4979 -132.25 38.8917 460.647 -274.289 91.9283 PRESSAVG: 287150 -1.86518 123.053 119.038 -1.2736 -11.8015 -202.498 -72.6397 -306.313 -63.0736 GPRESSAVG: 287150 -7.3504 118.938 116.685 -12.8225 -10.7509 -194.283 -66.3035 -318.91 -56.3836 ENERGY: 287150 2788.5961 11980.6998 6334.8356 255.6754 -121856.2660 1841.5062 729.9886 0.0000 30829.1972 -67095.7671 300.2101 -66879.3654 -66881.5369 299.7988 21.4705 37.9310 467846.5206 -25.5801 -24.8283 TCL: membrane dimensions at step 36200: {16.7783139044 -15.5660381463} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5023 5233 5284 5422 5611 5737 5740 5800 5827 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10095 10200 10245 10293 10413 10416 10578 10671 10788 10797 11115 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 20485 21124 22009 23035 25804 28144 30783 30894 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4819 4855 4909 4966 5053 5068 5200 5224 5254 5395 5425 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10239 10287 10320 10341 10350 10461 10563 10698 10722 10920 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16077 16083 16104 18958 18982 19021 19030 19048 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19717 19759 19840 19900 19933 24142 24250 24979 25330 25423 25456 26653 26722 27346 30792 30876 30882 30897 30969 32738 32765 32801 34603 34726 34732 34741 34762 36567 36657 39331 TCL: Reassign waters to push at step: 36200 PRESSURE: 287200 231.876 -228.176 -13.0062 -85.4799 274.452 184.081 201.396 -230.69 -34.186 GPRESSURE: 287200 233.164 -230.668 6.32432 -179.276 326.452 245.744 277.074 -179.556 -54.1488 PRESSAVG: 287200 -25.4378 -122.81 159.413 -28.5391 86.9834 224.013 353.983 -201.116 73.9324 GPRESSAVG: 287200 -21.2821 -124.057 161.641 -10.402 98.26 220.878 354.45 -201.969 61.8482 ENERGY: 287200 2823.9312 11953.3279 6288.0186 258.7400 -121996.8713 2003.6062 733.5993 0.0000 30834.4255 -67101.2224 300.2610 -66886.6293 -66884.8948 299.2359 157.3805 168.4892 467654.3195 45.1593 46.2754 PRESSURE: 287250 44.3632 -295.402 84.0752 -65.7244 -424.093 -108.882 14.522 -184.839 723.884 GPRESSURE: 287250 131.676 -301.071 132.759 -91.4091 -356.021 -47.0272 44.5918 -179.91 703.33 PRESSAVG: 287250 -25.4419 -16.6565 174.683 204.012 -22.4118 185.927 233.63 -125.359 -33.4118 GPRESSAVG: 287250 -24.4429 -18.3334 185.507 201.142 -19.1423 189.402 228.41 -122.523 -31.5855 ENERGY: 287250 2762.1451 12076.2315 6350.0755 239.9887 -122011.4224 2015.9010 714.7604 0.0000 30798.0185 -67054.3016 299.9065 -66837.8116 -66840.2319 300.3788 114.7179 159.6620 467312.3113 -27.0885 -25.0569 TCL: membrane dimensions at step 36300: {16.7487839861 -15.5936039867} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4525 4534 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5023 5233 5284 5422 5611 5737 5800 5905 5908 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10200 10236 10245 10293 10413 10416 10578 10671 10788 10797 11115 14871 14880 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15726 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 19567 20485 21124 23035 25804 28144 30729 30783 30834 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4819 4855 4897 4909 4921 4966 5053 5068 5200 5224 5254 5395 5425 5434 5548 5632 5758 5803 5809 9864 9906 9909 9912 9936 10011 10128 10215 10239 10287 10320 10341 10350 10560 10563 10698 10722 10920 14886 14913 14919 14949 15039 15066 15087 15177 15180 15249 15282 15285 15288 15306 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15984 16074 16077 16083 16104 18958 18982 19021 19030 19048 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 24142 24979 25330 25423 25456 26653 26722 27346 30792 30813 30876 30882 32738 32765 32801 34603 34726 34732 34741 34762 36567 36588 36657 39331 TCL: Reassign waters to push at step: 36300 PRESSURE: 287300 -282.831 231.711 88.1124 110.427 -631.361 91.4557 -66.9552 207.016 -539.621 GPRESSURE: 287300 -324.331 346.255 109.403 -83.3199 -585.244 30.4207 -221.844 248.522 -467.796 PRESSAVG: 287300 -13.1598 -40.5577 192.881 56.7933 -8.64807 24.3244 99.3475 94.545 26.2489 GPRESSAVG: 287300 -7.96425 -36.7084 183.28 47.7964 -20.4017 12.5798 105.584 97.0571 32.5759 ENERGY: 287300 2740.5885 12123.0498 6346.3213 247.7462 -122109.0931 1948.6857 725.0925 0.0000 30727.7434 -67249.8657 299.2222 -67033.8312 -67032.7402 299.9206 -484.6042 -459.1233 467639.1748 1.4803 1.4033 PRESSURE: 287350 267.144 -21.0907 -103.453 -323.265 -137.284 -481.569 -59.3087 -191.502 -384.93 GPRESSURE: 287350 348.355 56.8777 -92.8517 -187.89 -101.584 -380.691 -135.433 -123.666 -395.982 PRESSAVG: 287350 -37.5623 151.92 211.529 -140.712 16.751 -159.883 142.562 60.7324 -44.3078 GPRESSAVG: 287350 -43.2628 156.14 201.837 -132.274 27.305 -155.434 136.441 51.2581 -54.1361 ENERGY: 287350 2865.8313 11953.1067 6359.7937 239.3126 -122080.6430 1948.7094 736.5419 0.0000 30687.2896 -67290.0578 298.8282 -67075.3952 -67075.6322 299.1844 -85.0233 -49.7366 466901.2695 -21.7064 -23.3646 LDB: TIME 1046.73 LOAD: AVG 2.57492 MAX 2.72163 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.689473 LDB: TIME 1046.73 LOAD: AVG 2.57492 MAX 2.62554 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.689473 TCL: membrane dimensions at step 36400: {16.7429276768 -15.5993937101} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5023 5233 5284 5422 5611 5737 5800 5905 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10200 10245 10293 10389 10413 10416 10548 10578 10671 10788 10797 14871 14880 14889 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15726 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19540 19567 20485 21124 23035 25804 28144 30729 30783 30834 30894 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4627 4651 4654 4738 4819 4855 4897 4909 4921 4966 5053 5068 5200 5224 5254 5395 5434 5548 5758 5803 5809 9864 9906 9909 9912 9936 9939 10011 10086 10128 10287 10320 10341 10350 10563 10698 10722 14886 14913 14919 14949 15039 15066 15087 15177 15180 15249 15282 15285 15288 15306 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15984 16074 16077 16083 16104 18958 18982 19021 19030 19048 19060 19090 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19759 19900 19933 22231 24142 24250 24979 25330 25423 25456 26653 26722 27346 30792 30813 30876 30882 32738 32765 32801 34603 34726 34732 34741 34762 36567 36588 36657 39331 39532 TCL: Reassign waters to push at step: 36400 PRESSURE: 287400 -122.597 12.3481 -295.828 64.6225 -179.487 7.78971 43.7305 98.2768 154.094 GPRESSURE: 287400 -161.056 -59.2612 -199.659 64.0751 -58.9208 2.06461 133.275 159.721 169.431 PRESSAVG: 287400 -37.3648 -38.4822 -202.536 -185.083 42.1061 -235.313 11.9003 -5.15669 14.1972 GPRESSAVG: 287400 -38.076 -40.7226 -190.623 -183.33 46.3694 -230.901 15.1457 5.2657 11.5865 ENERGY: 287400 2765.7966 12029.8535 6312.8484 260.8748 -122129.8723 1952.9661 738.2369 0.0000 30775.7993 -67293.4967 299.6901 -67079.6496 -67076.9447 299.5628 -49.3303 -16.8487 466781.1910 6.3128 6.6266 PRESSURE: 287450 95.7012 -48.2756 157.856 -163.843 -789.392 214.128 223.959 -60.6512 -153.125 GPRESSURE: 287450 149.705 -61.7631 193.691 -221.634 -678.774 103.253 115.342 -10.5463 -160.592 PRESSAVG: 287450 0.579752 -16.1268 -89.7638 0.720162 32.2028 -152.04 130.781 -274.668 -40.277 GPRESSAVG: 287450 -0.729114 -17.8961 -98.2085 -12.2169 28.1678 -152.523 124.568 -270.772 -28.513 ENERGY: 287450 2793.5726 11997.0641 6254.7057 233.8712 -122067.5510 2093.8797 731.3834 0.0000 30763.0556 -67200.0188 299.5660 -66979.3773 -67001.0914 299.9971 -282.2720 -229.8869 467650.8188 -2.4981 -0.3581 TCL: membrane dimensions at step 36500: {16.7193735096 -15.6033008944} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4525 4534 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5023 5233 5284 5422 5611 5737 5800 5905 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10200 10224 10245 10293 10389 10413 10416 10578 10671 10788 10797 14871 14874 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15804 16086 16110 16242 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 20485 21124 23035 23800 25804 28144 30729 30783 30834 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4627 4651 4654 4738 4819 4855 4897 4909 4966 5053 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 9939 10011 10086 10128 10239 10287 10320 10341 10350 10560 10563 10698 10722 10770 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15288 15306 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15948 15984 16074 16083 16104 18958 18982 19021 19030 19048 19060 19090 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 24142 24250 24979 25330 25423 25456 26653 26722 27346 30792 30813 30876 30882 30897 32738 32765 32801 34603 34726 34732 34741 34762 36567 36657 39331 39532 TCL: Reassign waters to push at step: 36500 PRESSURE: 287500 270.765 112.804 124.359 -73.6428 19.6597 249.179 -35.0078 -64.36 244.327 GPRESSURE: 287500 418.731 258.892 245.388 -57.8133 -52.2307 298.925 -221.134 99.4499 246.69 PRESSAVG: 287500 31.6374 171.518 188.905 22.5129 15.1034 312.746 116.763 15.4558 42.6154 GPRESSAVG: 287500 32.2145 192.258 197.835 36.6678 22.1555 321.958 114.601 0.369919 35.2451 TIMING: 287500 CPU: 1040.6, 0.0279006/step Wall: 1040.6, 0.0279006/step, 1.66241 hours remaining, 87691 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 287500 2747.6972 11973.8853 6244.3380 254.1305 -121963.8558 2101.6911 688.4214 0.0000 30679.0556 -67274.6368 298.7481 -67057.1550 -67064.6385 299.9983 178.2504 204.3967 467013.7426 29.7854 29.8717 PRESSURE: 287550 72.7605 -1.77836 -169.576 -218.125 -538.598 520.593 -205.675 467.901 -612.512 GPRESSURE: 287550 -61.0766 -40.1938 -115.379 -206.698 -352.352 591.639 -123.035 429.645 -548.998 PRESSAVG: 287550 13.4469 167.871 89.5716 -57.0269 -28.6901 217.531 -21.3955 23.2678 68.5777 GPRESSAVG: 287550 16.8697 146.397 89.4579 -55.0156 -27.6234 214.703 -12.9641 28.5903 74.7996 ENERGY: 287550 2857.9487 11919.7851 6296.5503 248.2230 -121867.8083 1918.7118 728.7930 0.0000 30612.2607 -67285.5358 298.0976 -67072.3593 -67067.0532 299.1274 -359.4499 -320.8088 467456.6418 17.7781 21.3486 TCL: membrane dimensions at step 36600: {16.7369592219 -15.6081005754} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5023 5233 5284 5422 5533 5611 5737 5800 5905 5968 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10110 10200 10236 10245 10293 10413 10416 10578 10671 10788 10797 14871 14874 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 20485 21124 23035 25804 28144 30783 30894 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4819 4855 4909 4966 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10128 10188 10239 10287 10320 10341 10350 10461 10560 10563 10698 10722 10920 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19021 19030 19048 19060 19090 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 24142 24250 24403 24979 25330 25456 26653 26722 27346 30792 30876 30882 32738 32765 32801 34603 34726 34732 34741 34762 36567 36657 39331 39532 39802 TCL: Reassign waters to push at step: 36600 PRESSURE: 287600 337.884 -4.98291 -233.055 -147.463 623.991 -218.611 -255.393 -28.6601 486.242 GPRESSURE: 287600 519.667 -18.0362 -332.236 -223.535 548.822 -243.115 -226.631 -2.98769 475.426 PRESSAVG: 287600 51.7283 126.394 -74.3838 -71.0451 -79.5895 -120.829 -47.8599 -50.4341 10.2572 GPRESSAVG: 287600 49.2749 125.211 -80.6401 -74.7495 -79.5099 -118.082 -55.5415 -58.295 9.12716 ENERGY: 287600 2763.9514 11991.8251 6322.1422 262.7551 -122253.1439 2126.4656 732.3338 0.0000 30795.0858 -67258.5848 299.8779 -67044.9600 -67044.8621 299.9486 482.7059 514.6384 466890.2924 -5.8680 -7.0359 PRESSURE: 287650 -324.625 173.656 -234.855 198 -188.847 -184.065 -344.018 -70.3429 -12.8973 GPRESSURE: 287650 -283.572 180.087 -154.525 237.905 -232.999 -187.768 -295.858 -17.239 60.4944 PRESSAVG: 287650 116.22 29.8908 -112.818 -48.9581 56.9286 -314.085 -212.237 -129.069 -110.87 GPRESSAVG: 287650 128.879 35.6304 -108.897 -46.5915 47.1441 -327.836 -207.185 -123.709 -109.077 ENERGY: 287650 2785.0809 11977.9968 6290.3587 251.4419 -122023.1503 1913.0332 722.9098 0.0000 30739.5069 -67342.8221 299.3367 -67129.6144 -67125.5318 299.8373 -175.4566 -152.0256 467165.3382 20.7594 22.3155 TCL: membrane dimensions at step 36700: {16.7413237701 -15.5572823757} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5233 5284 5422 5611 5737 5800 5905 5968 6037 6061 9849 9852 9858 9882 9888 9918 10035 10047 10062 10095 10110 10200 10245 10293 10413 10416 10578 10671 10737 10797 14871 14874 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15804 16086 16110 18949 18979 19018 19114 19117 19126 19132 19270 19300 19525 20485 21124 22009 23035 25804 28144 30729 30783 30867 30921 30945 32708 32792 32819 34633 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4819 4855 4909 4921 4966 5053 5068 5200 5224 5254 5395 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10128 10287 10320 10341 10350 10461 10560 10698 10722 10977 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15285 15288 15306 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19030 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 24142 24250 24979 25330 25456 26293 26653 26722 27346 30792 30876 30882 32738 32765 32801 34603 34726 34732 34741 34762 36657 39331 39532 39802 TCL: Reassign waters to push at step: 36700 PRESSURE: 287700 207.241 5.06136 338.518 233.664 -253.895 -182.721 -27.0115 -139.949 404.131 GPRESSURE: 287700 287.477 -85.3269 539.315 175.852 -144.869 -184.472 -130.536 -152.35 321.457 PRESSAVG: 287700 92.5364 -46.2566 130.686 125.502 -127.846 -240.591 -162.402 -106.431 -4.66758 GPRESSAVG: 287700 90.5947 -45.0227 131.217 121.823 -124.086 -235.339 -163.117 -102.616 -5.57268 ENERGY: 287700 2824.9049 11963.7993 6326.2523 250.5917 -122276.6047 2247.6096 704.6033 0.0000 30685.4347 -67273.4088 298.8102 -67060.2341 -67059.8505 298.6664 119.1588 154.6882 467419.6044 -13.3256 -13.0214 PRESSURE: 287750 215.969 173.281 367.565 132.865 -368.349 -290.08 346.698 -65.2994 -306.004 GPRESSURE: 287750 192.274 244.005 381.415 236.633 -284.894 -284.256 273.76 0.988809 -294.107 PRESSAVG: 287750 79.5589 -97.371 311.687 -18.5788 -46.5612 -129.482 130.46 -40.9252 -109.085 GPRESSAVG: 287750 76.433 -97.1549 306.007 -20.621 -40.2564 -120.683 124.601 -41.0438 -113.21 ENERGY: 287750 2789.0816 11865.2010 6334.0367 251.7603 -122267.8526 2154.2992 744.1836 0.0000 30763.5632 -67365.7270 299.5710 -67156.3680 -67142.4901 298.3383 -152.7947 -128.9087 466895.6674 -25.3625 -25.6778 TCL: membrane dimensions at step 36800: {16.7955515994 -15.5186582112} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5233 5284 5422 5611 5737 5800 5905 5968 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10200 10245 10293 10338 10389 10413 10416 10578 10671 10737 10788 10797 14871 14874 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19396 19525 20485 21124 22009 23035 25804 27940 28144 30729 30783 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4819 4855 4909 4921 4966 5053 5068 5224 5254 5395 5434 5548 5635 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10128 10287 10320 10341 10350 10461 10560 10563 10698 10722 10977 14886 14913 14919 14949 15003 15039 15066 15087 15177 15180 15249 15282 15288 15306 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19030 19060 19138 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19900 19933 24142 24250 24979 25330 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 32765 32801 34603 34726 34732 34762 36657 39331 39532 39802 TCL: Reassign waters to push at step: 36800 PRESSURE: 287800 497.607 185.11 174.995 72.344 551.735 31.2192 293.581 288.094 358.229 GPRESSURE: 287800 516.921 141.15 151.012 39.1358 593.715 32.1199 295.19 369.74 359.325 PRESSAVG: 287800 24.635 166.871 77.2729 64.0156 -4.40303 -45.3731 205.206 127.739 -11.9173 GPRESSAVG: 287800 24.8543 165.601 77.3089 73.7985 -3.54686 -47.5332 204.344 120.43 -12.3725 ENERGY: 287800 2694.9367 11973.4782 6316.5523 273.1175 -122112.9370 2097.3164 733.8653 0.0000 30794.0846 -67229.5860 299.8682 -67017.6421 -67012.3420 299.5604 469.1904 489.9870 466843.0891 2.7716 2.9783 PRESSURE: 287850 -266.766 94.8333 -130.853 107.726 -127.457 21.7034 122.441 310.283 -251.769 GPRESSURE: 287850 -195.854 70.6864 -225.141 0.349012 -70.4094 -5.47383 86.5979 371.242 -282.391 PRESSAVG: 287850 -24.1141 72.4028 -5.90018 50.0282 90.6899 -42.5681 186.727 280.634 -32.165 GPRESSAVG: 287850 -27.3002 63.1359 -2.76926 42.6144 94.442 -42.0886 179.969 284.333 -26.7182 ENERGY: 287850 2808.3522 11898.5418 6226.5909 257.0582 -121887.9355 2016.8870 746.1773 0.0000 30708.7686 -67225.5594 299.0374 -67012.5090 -67010.8922 299.2533 -215.3304 -182.8848 467609.4962 11.4703 13.4745 TCL: membrane dimensions at step 36900: {16.8003819421 -15.5105729949} TCL: Waters to push Up: 4435 4465 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5233 5284 5422 5539 5611 5737 5800 5827 5905 5968 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10200 10245 10293 10338 10389 10413 10416 10578 10671 10740 10779 10788 10797 14871 14874 14880 14889 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 16221 16260 18949 18979 19018 19114 19117 19126 19132 19270 19300 19396 19525 19540 20485 21124 22009 23035 23800 25804 27940 28144 30834 30921 30945 32708 32792 32819 34633 34744 36558 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4819 4855 4909 4921 4966 5053 5068 5200 5224 5254 5395 5434 5548 5608 5803 5809 5875 9864 9906 9909 9912 9936 9939 9972 10011 10086 10128 10287 10320 10341 10350 10461 10560 10563 10617 10698 10722 10977 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15288 15306 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19030 19048 19060 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19798 19840 19900 19933 22870 24142 24250 24403 24979 25330 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 32765 32801 34603 34726 34732 34741 34762 36657 39331 39802 TCL: Reassign waters to push at step: 36900 PRESSURE: 287900 -314.149 -41.4887 -794.104 -21.3311 191.408 -114.387 -484.458 110.61 397.124 GPRESSURE: 287900 -176.402 -66.4952 -718.691 64.4131 191.182 -289.333 -228.962 256.291 357.113 PRESSAVG: 287900 -81.4135 -61.2275 -447.561 -70.8327 36.3846 -110.217 -142.006 118.729 16.5482 GPRESSAVG: 287900 -73.9288 -63.9765 -439.565 -68.6179 32.1556 -116.457 -134.318 119.635 15.3159 ENERGY: 287900 2828.0534 12056.7062 6257.3621 257.1868 -122488.8491 2272.8647 717.9364 0.0000 30843.2656 -67255.4738 300.3471 -67040.7250 -67040.3827 300.3947 91.4611 123.9643 466762.6860 -9.4936 -8.8191 PRESSURE: 287950 -564.372 82.7693 -120.103 163.582 -203.934 -194.302 -22.4261 -214.256 -587.422 GPRESSURE: 287950 -508.601 122.025 -75.9647 198.268 -169.233 -270.326 -90.187 -159.358 -591.818 PRESSAVG: 287950 49.3831 76.2782 -406.13 156.633 -34.4539 -185.774 -203.888 -98.639 95.8328 GPRESSAVG: 287950 46.6023 78.3768 -406.677 152.303 -39.9943 -177.647 -205.622 -97.2718 94.7711 ENERGY: 287950 2854.2100 12021.4219 6258.7390 256.4846 -122256.8003 2041.6909 719.7004 0.0000 30861.9180 -67242.6357 300.5287 -67028.6286 -67024.9277 300.8673 -451.9093 -423.2173 466457.1323 36.9207 33.7930 TCL: membrane dimensions at step 37000: {16.8166501581 -15.5081335854} TCL: Waters to push Up: 4435 4465 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5023 5041 5233 5284 5422 5539 5611 5737 5905 5968 6037 6061 9852 9882 9888 9918 10035 10041 10047 10062 10095 10245 10293 10389 10413 10416 10548 10578 10671 10737 10740 10797 14871 14874 14880 14889 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15768 16086 16110 16221 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19396 19540 20485 21124 22009 23035 23800 25804 27940 28144 30834 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4819 4855 4897 4909 4921 4966 5053 5068 5200 5224 5254 5395 5434 5548 5635 5758 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10128 10188 10239 10287 10320 10341 10350 10461 10560 10563 10617 10698 10722 10977 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15288 15306 15363 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19030 19060 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 22870 24142 24250 24979 25330 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 32765 32801 34603 34726 34732 34741 34762 36657 39331 39802 TCL: Reassign waters to push at step: 37000 WRITING COORDINATES TO DCD FILE AT STEP 288000 WRITING COORDINATES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 288000 -108.953 438.27 189.595 442.635 -494.893 -204.621 25.6899 -409.275 198.554 GPRESSURE: 288000 -16.3284 402.344 128.437 182.86 -477.004 -115.829 122.45 -278.18 206.533 PRESSAVG: 288000 -70.5575 88.1861 -114.051 165.046 -15.828 67.779 -107.804 -136.958 13.6864 GPRESSAVG: 288000 -71.3198 93.4232 -105.476 179.76 -15.6173 63.8067 -107.892 -138.925 6.11413 TIMING: 288000 CPU: 1054.49, 0.027777/step Wall: 1054.49, 0.027777/step, 1.65119 hours remaining, 87952 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 288000 2798.6884 11944.7954 6258.7997 260.2070 -122232.1999 2045.4385 747.6198 0.0000 30860.7266 -67315.9245 300.5171 -67102.8465 -67096.8321 299.7877 -135.0975 -95.5998 466354.9677 -24.2330 -26.9410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 288000 PRESSURE: 288050 -247.374 -142.125 323.444 -173.283 19.7024 45.046 -13.6767 -41.1881 -114.895 GPRESSURE: 288050 -146.298 -63.47 188.945 -254.197 54.7008 -40.2679 43.8965 -103.222 -131.293 PRESSAVG: 288050 10.4648 126.844 414.869 96.0685 -86.4962 23.9307 96.6464 -102.568 -46.5004 GPRESSAVG: 288050 5.77075 119.749 410.489 94.5959 -82.3418 28.588 99.5283 -103.005 -48.1874 ENERGY: 288050 2786.6466 11992.0937 6298.5245 263.6016 -122318.0583 2063.9465 733.9880 0.0000 30849.4193 -67329.8382 300.4070 -67111.0217 -67125.5375 300.0046 -114.1891 -74.2966 466362.6412 -40.8439 -41.5862 TCL: membrane dimensions at step 37100: {16.796421632 -15.4038924976} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4525 4534 4540 4549 4561 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4900 4915 5233 5284 5422 5611 5737 5800 5905 5968 6037 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10236 10245 10293 10389 10413 10416 10548 10578 10671 10737 10788 10797 14871 14874 14880 14889 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 16086 16110 16221 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 20485 21124 22009 23035 23800 25804 30834 30921 30945 32708 32792 32819 34633 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4819 4855 4897 4909 4966 5068 5200 5224 5254 5395 5434 5548 5608 5632 5758 5803 5809 5875 9864 9906 9909 9912 9936 10011 10128 10287 10320 10341 10350 10461 10560 10617 10698 10722 10977 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15288 15306 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19030 19060 19099 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 22870 24142 24979 25330 25456 26653 26722 27346 30792 30876 30882 32738 32765 32801 34603 34726 34732 34762 36567 36657 39331 39802 TCL: Reassign waters to push at step: 37100 PRESSURE: 288100 -118.222 -216.572 -322.58 -210.142 -220.68 -26.3613 -227.089 -223.454 -682.648 GPRESSURE: 288100 -90.5892 -157.489 -304.585 -158.042 -116.718 21.6276 -287.23 -355.585 -712.173 PRESSAVG: 288100 99.8534 -64.5986 192.205 -76.8056 125.429 105.61 100.68 -16.8894 -3.12369 GPRESSAVG: 288100 98.526 -53.372 181.086 -79.1158 123.764 108.209 95.3645 -23.7455 -1.7181 ENERGY: 288100 2772.2955 12060.0405 6268.5743 261.2382 -121887.7324 1801.0165 717.7799 0.0000 30651.5996 -67355.1878 298.4807 -67137.8192 -67149.4633 299.5159 -340.5168 -306.4934 466616.8584 74.0529 73.5240 PRESSURE: 288150 479.809 248.419 -538.466 209.218 363.419 542.964 -268.602 301.488 666.576 GPRESSURE: 288150 353.669 204.723 -464.957 24.5537 499.091 505.857 -116.886 361.344 744.106 PRESSAVG: 288150 7.91977 -37.023 -404.809 -16.2359 -34.2363 131.032 -165.722 -113.757 26.9782 GPRESSAVG: 288150 6.42821 -48.1268 -408.945 -20.5658 -37.0238 131.823 -149.551 -104.8 28.982 ENERGY: 288150 2733.9369 12035.0001 6293.0994 244.0994 -122328.9303 2165.6009 737.1214 0.0000 30912.2387 -67207.8336 301.0188 -66995.4239 -66986.5387 300.5184 503.2681 532.2889 465816.7149 0.2205 -0.5378 TCL: membrane dimensions at step 37200: {16.7852944913 -15.3949683194} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4540 4549 4561 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5041 5233 5284 5422 5539 5611 5737 5800 5905 5968 6037 6061 9852 9882 9888 9918 10035 10047 10062 10095 10200 10245 10293 10374 10389 10413 10416 10578 10671 10737 10779 10788 10797 14871 14874 14880 14889 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15768 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 20485 21124 22009 23035 23800 25804 30783 30867 30921 30945 32708 32819 34633 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4603 4651 4654 4738 4789 4819 4855 4897 4909 4921 4966 5053 5068 5200 5224 5254 5395 5434 5548 5632 5758 5803 5809 5875 9864 9906 9909 9912 9936 10011 10071 10086 10128 10188 10287 10320 10341 10350 10461 10560 10563 10698 10722 10977 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15288 15306 15327 15486 15489 15513 15522 15549 15552 15612 15615 15642 15777 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19030 19060 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 22870 24142 24403 24979 25330 25456 26293 26653 26722 27346 30792 30876 30882 32738 32765 32801 34603 34726 34732 34762 36657 39331 39532 39802 TCL: Reassign waters to push at step: 37200 PRESSURE: 288200 173.827 -211.568 269.025 -295.218 -556.182 283.106 205.827 31.4192 -198.644 GPRESSURE: 288200 286.544 -125.547 130.243 -116.6 -540.682 345.055 268.54 31.2894 -199.549 PRESSAVG: 288200 -2.43859 -115.097 -241.168 -152.725 93.1258 399.442 -137.389 87.1492 29.4123 GPRESSAVG: 288200 -2.31947 -106.68 -231.515 -146.396 94.3729 397.555 -142.212 81.3125 22.0617 ENERGY: 288200 2763.7568 12029.6014 6257.1562 253.8584 -122000.6027 1998.3088 751.3386 0.0000 30830.0249 -67116.5575 300.2182 -66900.1656 -66907.8321 300.5668 -193.6662 -151.2291 466706.0891 40.0332 38.0384 PRESSURE: 288250 831.435 166.526 282.565 75.6508 170.282 -105.344 -61.3776 -34.6312 685.756 GPRESSURE: 288250 871.635 169.954 310.956 80.6246 177.604 -81.812 -106.498 31.8049 659.476 PRESSAVG: 288250 -11.8633 33.7583 212.951 -50.7275 44.2058 159.702 3.53738 83.9817 12.5555 GPRESSAVG: 288250 -8.1624 32.4044 217.633 -58.9454 38.7918 156.715 -1.07059 88.1056 13.599 ENERGY: 288250 2707.3398 12056.5052 6296.4188 263.8923 -122138.5647 2227.8386 735.0058 0.0000 30793.8504 -67057.7137 299.8659 -66843.6625 -66845.1997 300.2481 562.4912 569.5716 466275.8138 14.9660 14.7428 TCL: membrane dimensions at step 37300: {16.7766582849 -15.3671340378} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4540 4549 4561 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4900 4915 4999 5023 5041 5233 5284 5422 5485 5611 5737 5800 5905 5968 6037 6061 9852 9858 9882 9918 9960 10035 10041 10047 10062 10095 10200 10245 10293 10374 10389 10413 10416 10575 10578 10671 10737 10779 10788 10797 14871 14874 14880 14889 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 20485 21124 22009 23035 23800 25804 27940 28144 30867 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4738 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5395 5434 5548 5632 5635 5758 5803 5809 5875 9864 9906 9909 9912 9936 9939 10011 10071 10086 10128 10188 10287 10320 10341 10350 10461 10560 10563 10698 10722 10977 14886 14913 14919 14949 15039 15066 15078 15087 15177 15180 15249 15282 15288 15306 15327 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16074 16083 16104 18958 18982 19021 19030 19060 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 22870 24109 24142 24250 24403 24979 25330 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 32765 32801 34603 34726 34732 34762 36567 36657 39331 39532 39802 43678 TCL: Reassign waters to push at step: 37300 PRESSURE: 288300 40.3276 13.6781 450.494 9.54112 -95.1503 141.491 277.446 266.225 -270.828 GPRESSURE: 288300 77.3751 60.3966 483.545 -84.5585 -62.5464 141.174 245.471 156.799 -298.484 PRESSAVG: 288300 -4.83001 27.7817 398.584 -74.3129 -104.155 207.749 100.428 395.095 -25.6136 GPRESSAVG: 288300 -11.1352 27.1546 385.609 -67.1495 -100.334 206.487 110.362 403.926 -29.9934 ENERGY: 288300 2685.5710 11965.4451 6272.6563 250.2969 -121690.8634 1816.1785 701.8081 0.0000 30982.3820 -67016.5256 301.7018 -66805.2024 -66797.1026 300.6202 -108.5503 -94.5519 466683.4949 -44.8661 -47.1541 PRESSURE: 288350 -214.09 -14.8542 -25.392 121.601 405.82 -304.52 44.1364 -341.017 -217.13 GPRESSURE: 288350 -200.34 112.872 -88.752 255.234 323.424 -348.291 0.0904652 -322.415 -103.264 PRESSAVG: 288350 -29.2745 -129.515 84.0009 -55.2131 -37.9869 23.544 28.3861 95.9503 -53.978 GPRESSAVG: 288350 -27.7647 -127.151 88.9473 -49.8428 -39.1936 26.8894 20.9822 87.8507 -54.4801 ENERGY: 288350 2752.2080 12092.3190 6299.1151 255.1702 -121774.2114 1882.8422 740.3479 0.0000 30852.8023 -66899.4066 300.4400 -66682.7284 -66697.2667 300.5744 -8.4669 6.6066 466594.1548 -40.4131 -40.4795 TCL: membrane dimensions at step 37400: {16.7733062976 -15.3794825925} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4498 4501 4525 4534 4540 4549 4561 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5023 5041 5233 5284 5422 5485 5611 5737 5800 5905 5968 6037 6061 9852 9858 9882 9888 9918 9960 10035 10041 10047 10062 10095 10236 10245 10293 10374 10389 10413 10416 10578 10671 10737 10788 10797 14871 14874 14880 14889 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19396 19540 20485 21124 22009 23035 23800 25804 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4738 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5632 5758 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10128 10188 10239 10287 10320 10341 10350 10461 10560 10563 10617 10698 10722 10977 14886 14913 14919 14949 15039 15066 15078 15087 15177 15249 15282 15288 15306 15327 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19060 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 24109 24142 24250 24403 24979 25330 25456 26293 26653 26722 27346 30792 30813 30876 30882 32765 34603 34726 34732 34762 36567 36657 39331 39532 39802 43678 TCL: Reassign waters to push at step: 37400 PRESSURE: 288400 212.494 -67.1185 -479.176 311.036 59.1169 297.605 -376.704 -61.5165 171.558 GPRESSURE: 288400 180.193 -53.5552 -332.375 275.41 196.127 243.01 -372.955 -152.213 117.145 PRESSAVG: 288400 -74.6486 -29.9206 -213.114 206.605 99.4213 -8.2751 -162.638 -211.921 -43.2352 GPRESSAVG: 288400 -77.1397 -27.6314 -201.5 194.895 100.427 -2.9638 -159.241 -214.056 -43.2499 ENERGY: 288400 2721.7698 12146.3443 6323.2353 257.1918 -121903.4702 2080.8995 714.4496 0.0000 30777.7678 -66881.8120 299.7093 -66660.2883 -66691.4424 301.0376 147.7231 164.4885 466324.8212 -6.1542 -6.6542 PRESSURE: 288450 160.099 255.477 -83.7172 475.183 -592.421 198.875 -48.6579 -104.463 -397.896 GPRESSURE: 288450 218.084 245.657 -127.899 384.583 -580.887 88.5577 -58.2936 -83.2541 -430.989 PRESSAVG: 288450 105.936 -52.2141 -119.822 316.608 -6.76589 245.887 -13.6389 -89.8033 -23.5148 GPRESSAVG: 288450 104.996 -63.8616 -125.162 312.366 -5.00473 241.192 -11.6993 -86.1334 -25.5105 ENERGY: 288450 2778.1361 12023.4864 6303.2541 246.3659 -121938.2119 1915.7253 730.6663 0.0000 30938.9472 -67001.6307 301.2788 -66784.6717 -66795.8641 300.9206 -276.7392 -264.5976 466481.5359 25.2185 24.8269 TCL: membrane dimensions at step 37500: {16.7653894865 -15.3576633183} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4540 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4726 4747 4768 4840 4900 4915 4999 5023 5041 5233 5284 5422 5611 5737 5800 5905 5968 6037 6061 9852 9858 9882 9918 10035 10041 10047 10062 10095 10236 10245 10293 10374 10389 10413 10416 10578 10671 10737 10788 10797 14871 14874 14880 14889 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19396 19525 19540 19570 20485 21124 23035 23800 25804 30834 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4789 4819 4855 4897 4909 4921 4966 5068 5224 5254 5434 5548 5608 5632 5758 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10128 10239 10287 10320 10341 10350 10461 10560 10563 10698 10722 10977 14886 14913 14919 14949 15039 15066 15078 15087 15177 15249 15282 15288 15306 15420 15486 15489 15513 15522 15549 15552 15612 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19021 19060 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19900 19933 22870 24109 24142 24250 24979 25330 25423 25456 26293 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 34762 36657 39331 39532 39802 43678 TCL: Reassign waters to push at step: 37500 PRESSURE: 288500 -331.362 271.321 171.557 74.4494 -168.219 96.1359 114.31 335.655 484.68 GPRESSURE: 288500 -346.035 250.075 216.383 11.8488 -109.141 165.622 153.182 216.553 486.774 PRESSAVG: 288500 -58.8273 231.85 65.1616 243.988 -10.1174 9.57693 94.0783 -87.6863 19.887 GPRESSAVG: 288500 -67.2948 241.092 61.1177 254.331 0.177713 13.7299 94.9697 -87.8503 13.9438 TIMING: 288500 CPU: 1068.37, 0.0277603/step Wall: 1068.37, 0.0277603/step, 1.64634 hours remaining, 87695 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 288500 2733.0323 11967.0298 6277.3384 259.2357 -121808.1258 1795.7378 746.9045 0.0000 30951.8962 -67076.9512 301.4049 -66866.3060 -66852.9088 300.2707 -4.9670 10.5324 466438.6340 -16.3526 -17.7244 PRESSURE: 288550 71.4943 -241.632 319.93 -367.915 367.079 -23.2311 14.5575 437.374 292.754 GPRESSURE: 288550 44.4976 -264.308 220.822 -327.792 382.524 31.5869 146.937 351.79 389.357 PRESSAVG: 288550 2.52303 83.1449 325.497 -160.957 74.4505 -67.967 183.694 316.696 34.2278 GPRESSAVG: 288550 9.54514 77.9307 327.935 -150.68 62.5122 -73.7185 185.633 316.526 37.8843 ENERGY: 288550 2739.5990 12082.8588 6361.8160 244.8412 -121883.7120 2035.7959 723.9860 0.0000 30579.0583 -67115.7568 297.7743 -66899.9551 -66909.5973 299.8877 243.7757 272.1263 466766.2092 37.0671 36.6472 TCL: membrane dimensions at step 37600: {16.790447082 -15.3840411474} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5041 5233 5284 5422 5485 5611 5737 5740 5800 5836 5905 5968 6031 6037 6061 9852 9858 9882 9888 9918 9960 10035 10041 10047 10062 10095 10200 10236 10245 10293 10374 10389 10413 10416 10578 10671 10737 10740 10788 10797 10851 14871 14874 14880 14889 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19396 19525 20485 21124 22009 23035 23800 25804 30834 30921 30945 32708 32792 32819 34633 34717 34804 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4738 4819 4855 4909 4921 4966 5053 5068 5224 5254 5434 5548 5608 5632 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10128 10188 10239 10287 10320 10341 10350 10461 10560 10563 10617 10698 10722 10977 14886 14913 14919 14949 15039 15063 15066 15078 15087 15102 15177 15249 15282 15288 15306 15396 15420 15486 15489 15513 15522 15549 15552 15612 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19021 19030 19060 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19531 19534 19546 19597 19624 19714 19759 19900 19933 22870 24109 24142 24979 25330 25423 25456 26293 26497 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 34762 36567 36657 39331 39532 39802 43678 TCL: Reassign waters to push at step: 37600 PRESSURE: 288600 -238.538 -25.7446 11.1815 7.53358 -177.967 -640.712 -116.04 4.29827 -563.138 GPRESSURE: 288600 -221.754 47.2372 37.8907 -115.892 -46.3302 -503.958 -145.038 -172.084 -674.395 PRESSAVG: 288600 -17.8722 -116.191 80.09 -126.048 -78.5744 -286.863 -122.276 289.005 -77.6194 GPRESSAVG: 288600 -23.1657 -116.032 85.2466 -139.332 -72.5973 -288.052 -124.932 282.404 -78.4035 ENERGY: 288600 2736.8291 12133.2400 6331.6376 253.3251 -121759.4854 1840.1828 730.0316 0.0000 30587.1804 -67147.0588 297.8534 -66926.4987 -66952.3643 298.9798 -326.5481 -314.1597 467440.8541 -58.0220 -58.0555 PRESSURE: 288650 224.545 -67.4095 233.599 -119.584 428.791 -439.85 18.2916 -262.507 -557.047 GPRESSURE: 288650 216.069 -128.037 248.355 -42.3916 431.067 -578.217 10.7059 -123.416 -499.818 PRESSAVG: 288650 34.5558 -47.6237 143.172 -49.9345 34.0492 -519.929 -79.2271 -52.5863 63.661 GPRESSAVG: 288650 31.8518 -42.7922 143.627 -55.0595 36.7094 -516.892 -81.1568 -54.6363 61.0852 ENERGY: 288650 2776.8520 12032.7212 6347.4741 243.8131 -121948.3106 2009.1612 725.8382 0.0000 30917.0798 -66895.3711 301.0659 -66682.1365 -66681.0445 299.7925 32.0961 49.1061 467014.8265 44.0887 43.2155 TCL: membrane dimensions at step 37700: {16.7935440579 -15.3663287971} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4549 4564 4573 4594 4633 4636 4660 4663 4687 4747 4768 4840 4900 4915 5041 5233 5284 5422 5611 5737 5740 5800 5836 5905 5968 6031 6037 6061 9852 9858 9882 9888 9918 9960 10035 10041 10047 10062 10095 10200 10236 10245 10293 10374 10413 10416 10578 10671 10737 10740 10788 10797 10851 14871 14874 14880 14889 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19396 19540 20485 21124 22009 23035 23800 25804 27940 30834 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4738 4777 4819 4855 4897 4909 4921 4966 5053 5068 5200 5224 5254 5434 5548 5608 5632 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10128 10188 10239 10287 10320 10341 10350 10383 10461 10560 10563 10698 10722 10977 14886 14913 14919 14949 15039 15063 15066 15078 15177 15249 15282 15288 15306 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16083 16104 18958 18982 19021 19030 19060 19141 19147 19150 19177 19234 19276 19291 19324 19333 19357 19411 19477 19531 19534 19546 19597 19624 19714 19759 19900 19933 22870 24109 24142 24979 25330 25456 26293 26722 27346 30792 30876 30882 32765 34603 34726 34732 34762 36567 36657 38140 39331 39532 39715 39802 43678 TCL: Reassign waters to push at step: 37700 PRESSURE: 288700 53.6874 20.4282 -139.974 -109.561 429.597 -295.172 -80.6443 -706.475 -107.612 GPRESSURE: 288700 166.573 -22.4171 -151.898 -109.861 352.373 -255.014 -12.3223 -789.544 -83.5581 PRESSAVG: 288700 -90.8221 -33.0151 70.1706 -104.974 17.9071 -165.583 -16.8458 -307.745 -60.5745 GPRESSAVG: 288700 -93.4013 -30.1694 75.401 -110.34 14.157 -162.144 -11.8416 -304.95 -54.0289 ENERGY: 288700 2836.7879 12070.6529 6307.5822 259.9151 -122137.3151 2164.0170 727.1465 0.0000 30773.0295 -66998.1839 299.6632 -66780.6725 -66790.8484 300.6521 125.2244 145.1290 467151.8787 -44.4965 -44.4244 PRESSURE: 288750 95.7086 -76.0343 -84.6554 -299.339 554.393 256.151 316.577 -141.669 -529.252 GPRESSURE: 288750 268.02 -39.9388 -172.223 -404.08 504.361 212.314 305.593 -62.7559 -533.411 PRESSAVG: 288750 -55.1005 -93.0988 -32.2849 -240.719 35.1353 172.08 184.96 -268.352 74.7557 GPRESSAVG: 288750 -49.7644 -98.7123 -34.9706 -246.202 36.554 165.971 177.987 -266.999 70.109 ENERGY: 288750 2764.7405 12200.4936 6284.7781 246.6109 -122109.9533 2154.7742 759.0664 0.0000 30723.2800 -66976.2095 299.1787 -66758.4257 -66768.6729 299.8964 40.2832 79.6569 467702.6123 18.2635 18.9662 TCL: membrane dimensions at step 37800: {16.8243408293 -15.3733447535} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4549 4564 4573 4594 4633 4636 4660 4663 4687 4747 4768 4840 4900 4915 4999 5041 5233 5284 5422 5611 5737 5740 5800 5836 5905 5968 6031 6037 6061 9849 9852 9858 9882 9888 9918 10035 10047 10062 10095 10200 10236 10293 10374 10389 10413 10578 10671 10737 10779 10788 10797 10851 14871 14874 14880 14889 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15768 15804 16086 18949 18979 19018 19114 19117 19126 19132 19270 19300 19525 19540 20485 21124 22009 23035 23800 25804 27940 30867 30921 30945 32708 32792 32819 34633 34804 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4738 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5632 5803 5809 5875 9864 9906 9909 9912 9936 10011 10188 10287 10320 10350 10383 10455 10461 10560 10563 10584 10698 10722 10977 14886 14913 14919 14949 15003 15039 15063 15066 15078 15102 15177 15249 15282 15288 15306 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16083 16104 18958 18982 19030 19060 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 22870 24109 24142 24403 24979 25330 25423 25456 26293 26722 27346 30792 30813 30876 30882 32765 34603 34726 34732 34762 36567 36657 39331 39532 39802 43678 TCL: Reassign waters to push at step: 37800 PRESSURE: 288800 260.525 103.637 -374.307 -113.25 189.913 -21.5086 79.4275 -74.8267 115.18 GPRESSURE: 288800 198.034 93.9839 -385.06 -92.9527 142.778 -14.271 114.621 -94.205 278.268 PRESSAVG: 288800 31.8641 226.027 -302.773 -25.3426 52.2789 315.48 191.95 22.6489 -5.81102 GPRESSAVG: 288800 25.1128 234.9 -313.253 -26.8429 56.327 315.731 192.881 24.5958 -8.31301 ENERGY: 288800 2796.7545 12111.9256 6263.4331 245.1465 -122192.2825 2133.7414 755.6256 0.0000 30873.2951 -67012.3607 300.6395 -66795.9335 -66801.1251 301.0438 188.5394 206.3600 467948.6489 26.1107 24.3756 PRESSURE: 288850 -621.178 74.2399 144.185 -14.1892 -271.841 52.3162 399.671 479.167 128.21 GPRESSURE: 288850 -657.222 45.3026 147.302 -51.9104 -188.086 -128.421 362.071 491.719 118.213 PRESSAVG: 288850 -61.6555 146.131 -43.8609 16.0166 116.047 107.52 299.041 340.215 -89.0496 GPRESSAVG: 288850 -58.1445 135.298 -31.0898 15.5354 114.494 112.239 294.787 332.297 -91.6138 ENERGY: 288850 2806.8634 12046.8416 6297.3589 251.1695 -121885.9344 1913.5389 773.8051 0.0000 30855.6852 -66940.6717 300.4680 -66722.5467 -66736.5646 300.3927 -254.9364 -242.3649 467806.1684 -11.5526 -11.7546 TCL: membrane dimensions at step 37900: {16.7714582757 -15.3384784371} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 4999 5041 5233 5284 5422 5533 5611 5737 5800 5836 5905 5968 6031 6037 6061 9849 9852 9882 9918 10035 10041 10047 10062 10095 10245 10293 10374 10389 10413 10416 10578 10671 10737 10779 10788 10797 10851 14871 14874 14880 14895 14925 14928 14958 14967 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15768 15804 16086 16110 18949 18979 19018 19114 19117 19126 19132 19270 19300 19567 20485 21124 23035 23800 25804 27940 30867 30921 30945 32708 32792 32819 34633 34804 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4738 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5608 5632 5803 5809 5875 9864 9906 9909 9912 10011 10086 10188 10287 10320 10350 10383 10455 10461 10560 10563 10584 10617 10698 10722 10977 14886 14913 14919 14949 15039 15063 15066 15078 15087 15102 15177 15249 15282 15288 15306 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16083 16104 18958 18982 19030 19060 19141 19147 19150 19177 19234 19276 19291 19324 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19900 19933 20722 22870 24109 24142 24403 24979 25330 25456 26293 26722 27346 30792 30813 30876 30882 32765 34603 34726 34732 34762 36567 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 37900 PRESSURE: 288900 386.238 80.3031 -254.176 86.0462 291.081 -63.4525 -233.844 467.509 24.5839 GPRESSURE: 288900 417.278 26.0805 -241.121 15.8179 441.419 -124.922 -213.407 242.258 -63.8272 PRESSAVG: 288900 -35.9667 -38.0001 -122.895 -51.3857 -64.3817 -158.993 57.299 383.287 55.4474 GPRESSAVG: 288900 -35.8292 -41.5259 -119.854 -50.2002 -67.7603 -149.214 53.2461 376.871 53.6972 ENERGY: 288900 2731.0637 12075.0509 6263.9679 264.3876 -121977.1301 2080.0865 705.0048 0.0000 30963.5798 -66893.9890 301.5187 -66678.3108 -66681.2272 300.1218 233.9673 264.9566 466957.8545 -14.9670 -16.6307 PRESSURE: 288950 -646.288 -36.0494 233.278 120.385 -639.302 12.6222 -178.71 46.8782 6.9844 GPRESSURE: 288950 -688.136 -43.735 196.724 180.253 -603.296 -23.0031 -75.6083 135.258 48.1072 PRESSAVG: 288950 119.561 -145.782 165.21 -68.2448 24.6769 -309.426 -44.3739 -24.9808 -117.86 GPRESSAVG: 288950 120.683 -140.572 162.879 -73.6867 21.0111 -327.764 -43.1392 -15.0281 -119.131 ENERGY: 288950 2760.3722 11989.4524 6356.2474 261.4270 -121608.2694 1734.2187 740.8438 0.0000 30932.9879 -66832.7199 301.2208 -66619.4874 -66613.1516 300.6233 -426.2019 -414.4417 467388.1408 8.7926 7.5210 TCL: membrane dimensions at step 38000: {16.7901632066 -15.321521548} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4534 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4900 4915 5041 5233 5284 5422 5611 5737 5800 5836 5905 5968 6031 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10200 10236 10293 10338 10374 10389 10413 10416 10578 10671 10779 10788 10797 14871 14874 14880 14889 14895 14925 14928 14958 14967 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19396 19525 19567 21124 23800 25804 27940 30867 30921 30945 32708 32792 32819 34633 34804 36558 36669 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4738 4777 4819 4855 4897 4909 4966 5068 5200 5224 5254 5434 5548 5632 5803 5809 5875 9864 9906 9909 9912 9936 10011 10188 10239 10287 10320 10341 10350 10383 10461 10560 10563 10584 10617 10698 10722 14886 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19060 19141 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 22870 24109 24142 24403 24979 25330 25423 25456 26293 26722 27346 27598 30792 30813 30876 30882 32765 34603 34726 34732 34762 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 38000 WRITING COORDINATES TO DCD FILE AT STEP 289000 WRITING COORDINATES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 289000 189.947 -206.378 163.681 17.7168 379.852 360.604 -77.9961 -90.4899 -31.1644 GPRESSURE: 289000 127.336 -19.097 56.486 73.9299 448.711 346.336 -64.6488 21.7191 75.2499 PRESSAVG: 289000 99.3529 -29.9966 350.118 211.272 -23.7507 19.6478 -31.6032 -240.08 60.6671 GPRESSAVG: 289000 93.2581 -25.6678 351.483 207.805 -20.8246 19.1268 -26.848 -230.817 66.6339 TIMING: 289000 CPU: 1082.3, 0.0278666/step Wall: 1082.3, 0.0278666/step, 1.64877 hours remaining, 87950 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 289000 2809.2804 12047.0918 6260.5663 263.4191 -122346.9064 2279.6902 755.9745 0.0000 31101.9179 -66828.9662 302.8658 -66614.3999 -66610.2567 301.6494 179.5450 217.0990 466633.3498 45.4231 46.3558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 289000 PRESSURE: 289050 -491.654 -12.4547 -162.415 170.035 -177.964 532.259 68.9945 110.467 -511.897 GPRESSURE: 289050 -395.956 -61.2058 -270.653 207.641 -277.868 487.64 283.701 19.0902 -426.065 PRESSAVG: 289050 -58.0187 70.7051 34.2867 231.027 -107.298 231.393 49.1149 -235.336 -53.9236 GPRESSAVG: 289050 -51.579 60.7993 30.0106 244.845 -105.818 231.209 38.5786 -251.385 -55.2726 ENERGY: 289050 2837.9570 12176.9211 6281.3522 248.9430 -121714.0794 1638.9556 720.7751 0.0000 30945.0591 -66864.1163 301.3384 -66645.3454 -66655.6627 301.2047 -393.8382 -366.6298 467718.6559 -73.0802 -70.8898 TCL: membrane dimensions at step 38100: {16.7707203642 -15.3152212862} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4525 4534 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4846 4900 4915 5041 5233 5284 5422 5533 5611 5737 5800 5836 5905 5968 6031 6061 9849 9852 9858 9882 9918 10035 10047 10062 10095 10236 10293 10338 10374 10389 10413 10416 10578 10671 10737 10740 10788 10797 14871 14874 14880 14895 14925 14928 14958 14967 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19567 22009 23035 23800 25804 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4624 4651 4654 4777 4819 4855 4897 4909 4966 5068 5200 5224 5254 5434 5548 5632 5803 5809 5875 9864 9906 9909 9912 9936 10011 10239 10287 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10617 10698 10722 14886 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19048 19060 19141 19147 19150 19165 19177 19234 19267 19276 19291 19333 19357 19411 19477 19531 19534 19546 19597 19624 19714 19759 19900 19933 22231 22870 24109 24142 24979 25330 25456 26293 26653 26722 27346 30792 30813 30876 30882 30969 32765 34603 34726 34732 34762 36567 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 38100 PRESSURE: 289100 441.264 -29.5699 -281.634 182.852 11.7781 -246.414 135.799 -218.628 332.202 GPRESSURE: 289100 392.89 105.189 -193.578 251.692 180.008 -265.703 76.5771 -64.5256 304.146 PRESSAVG: 289100 45.7887 16.6125 -300.423 244.599 0.3992 228.227 46.1394 36.0597 -108.265 GPRESSAVG: 289100 47.8396 28.1267 -285.559 234.372 -1.1723 227.493 48.1454 41.0931 -106.857 ENERGY: 289100 2786.9817 11963.0666 6315.3982 259.3653 -122117.6816 2409.7596 733.6554 0.0000 30898.5423 -66750.9125 300.8854 -66533.5567 -66541.3177 301.4051 261.7479 292.3479 465998.8110 -20.6922 -20.0633 PRESSURE: 289150 -205.544 -271.89 -210.279 -179.009 30.1753 -181.65 -256.885 352.949 467.64 GPRESSURE: 289150 -190.156 -160.662 -135.091 -148.68 116.217 -182.304 -101.699 278.879 409.647 PRESSAVG: 289150 33.984 -36.4971 -186.366 64.5644 -32.6698 -227.59 -5.20412 114.591 6.42044 GPRESSAVG: 289150 34.9814 -39.0816 -177.456 69.1896 -31.7881 -227.604 -11.4561 120.478 3.28392 ENERGY: 289150 2772.5658 11987.1518 6307.5523 254.6115 -121875.1828 2061.5405 729.0313 0.0000 30903.3682 -66859.3613 300.9324 -66645.5748 -66637.1524 301.6097 97.4237 111.9025 467092.4925 2.5782 2.1591 TCL: membrane dimensions at step 38200: {16.761590768 -15.3589939579} TCL: Waters to push Up: 4435 4453 4474 4492 4525 4534 4549 4564 4573 4594 4633 4636 4660 4663 4675 4687 4747 4768 4840 4900 4915 5041 5233 5284 5422 5533 5611 5737 5740 5800 5905 5968 6031 6061 9852 9882 9918 10035 10047 10062 10095 10236 10293 10338 10389 10413 10578 10671 10788 10797 10851 14871 14874 14880 14895 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19540 21124 22009 23800 25804 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4624 4651 4654 4777 4819 4855 4897 4909 4921 4966 5068 5107 5200 5224 5254 5434 5548 5686 5803 5809 5875 9861 9864 9906 9909 9912 9936 10011 10188 10287 10320 10350 10383 10461 10464 10560 10563 10584 10617 10698 10722 10977 14886 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19021 19030 19060 19141 19147 19165 19177 19234 19267 19276 19291 19333 19357 19411 19477 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 22231 22870 24109 24142 24979 25330 25423 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 34762 36567 36657 39331 39715 39802 43252 43678 TCL: Reassign waters to push at step: 38200 PRESSURE: 289200 541.613 304.493 -165.636 307.06 246.181 -629.508 -298.132 -342.32 -284.412 GPRESSURE: 289200 588.179 252.267 27.7486 109.418 180.056 -676.879 -515.037 -164.496 -236.778 PRESSAVG: 289200 -74.7443 -83.6028 -16.9454 -30.3142 2.49117 -244.674 -174.141 219.223 -31.3508 GPRESSAVG: 289200 -73.5003 -81.0189 -13.4898 -34.4832 2.19685 -250.872 -178.494 219.112 -33.6644 ENERGY: 289200 2776.2911 12093.0361 6308.5281 276.6537 -121775.4779 1902.7642 729.2704 0.0000 30761.5101 -66927.4242 299.5510 -66711.7285 -66711.6888 301.0266 167.7937 177.1526 467545.3170 -34.5347 -34.9893 PRESSURE: 289250 -173.021 -151.634 -254.996 -207.824 -151.112 29.9707 95.775 -282.69 332.658 GPRESSURE: 289250 -178.483 -108.644 -407.876 -57.7455 -133.036 198.237 201.952 -259.197 380.669 PRESSAVG: 289250 1.27971 -2.38939 -354.246 -29.343 -32.7939 -37.6977 -198.725 -30.8523 46.6988 GPRESSAVG: 289250 2.66797 4.88203 -367.034 -40.5352 -36.0402 -38.1117 -193.387 -32.1984 52.2977 ENERGY: 289250 2836.8886 12020.0724 6320.3460 244.3579 -121958.6052 2058.4526 757.6155 0.0000 30711.7284 -67009.1438 299.0662 -66795.7129 -66788.1703 300.4939 2.8419 23.0498 467109.0849 5.0615 6.3085 TCL: membrane dimensions at step 38300: {16.767649554 -15.3386700745} TCL: Waters to push Up: 4435 4453 4474 4489 4492 4525 4534 4549 4564 4573 4594 4633 4636 4660 4663 4687 4747 4768 4840 4846 4900 4915 5041 5233 5284 5422 5533 5611 5737 5740 5800 5905 5968 6031 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10236 10293 10338 10413 10578 10671 10737 10788 10797 10851 14871 14874 14880 14895 14925 14928 14958 14967 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19525 19540 19567 21124 23800 25804 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4624 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 10011 10071 10128 10188 10239 10287 10320 10350 10383 10461 10464 10482 10560 10563 10584 10698 10722 10920 10977 14886 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19021 19030 19060 19105 19141 19147 19165 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19546 19597 19624 19714 19759 19840 19900 19933 22231 24109 24142 24979 25330 25456 26293 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 34762 36567 36657 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 38300 PRESSURE: 289300 248.071 393.701 -143.98 202.381 -83.3851 601.229 287.543 -21.4592 975.737 GPRESSURE: 289300 358.212 289.033 -52.6695 82.9611 1.90546 703.208 354.747 -6.93182 884.068 PRESSAVG: 289300 -76.6707 155.111 -251.624 6.99862 -54.312 478.881 166.125 -103.147 75.7114 GPRESSAVG: 289300 -80.1494 153.322 -245.022 13.4526 -47.5311 477.934 167.712 -99.1429 72.9771 ENERGY: 289300 2731.1898 12026.9757 6288.6124 242.8419 -121995.4251 2205.3094 727.9561 0.0000 30788.8351 -66983.7048 299.8171 -66767.9076 -66773.5852 300.0129 380.1408 414.7285 466239.8193 -18.4238 -18.2345 PRESSURE: 289350 -199.173 469.698 -41.1951 399.339 -483.012 571.878 259.285 153.528 -446.307 GPRESSURE: 289350 -244.256 326.393 -123.47 231.639 -481.061 647.605 291.411 -0.249181 -305.985 PRESSAVG: 289350 79.434 174.19 -62.2938 70.7929 -36.9582 503.514 349.609 -14.7762 30.8234 GPRESSAVG: 289350 79.6512 167.483 -55.421 63.1759 -35.6435 502.416 351.055 -21.0234 30.457 ENERGY: 289350 2797.5541 11904.8385 6259.6042 260.0745 -121672.0688 1954.6815 726.6809 0.0000 30739.7542 -67028.8808 299.3391 -66816.6196 -66808.0845 300.8501 -376.1639 -343.7671 467193.2528 24.4331 24.8216 TCL: membrane dimensions at step 38400: {16.7631452749 -15.3690461955} TCL: Waters to push Up: 4435 4453 4474 4492 4525 4534 4549 4564 4573 4594 4660 4687 4747 4768 4840 4846 4900 4915 5041 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10095 10236 10293 10374 10389 10413 10578 10671 10788 10797 14871 14874 14880 14895 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15291 15324 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 19567 20485 21124 23800 25804 30867 30921 30945 32708 32792 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 10011 10071 10086 10128 10239 10287 10320 10341 10350 10461 10464 10518 10560 10563 10584 10698 10722 10920 10977 14886 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15327 15396 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19060 19141 19147 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19717 19759 19840 19900 19933 22231 24109 24142 24979 25330 25423 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 34762 36567 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 38400 PRESSURE: 289400 -161.271 152.607 -400.671 -71.1582 276.446 156.254 -520.419 204.294 541.946 GPRESSURE: 289400 -126.615 261.457 -381.334 -54.744 428.783 46.6247 -404.21 296.522 485.828 PRESSAVG: 289400 38.0054 138.507 -19.9899 57.4442 -33.6449 372.495 28.8113 228.133 84.2246 GPRESSAVG: 289400 34.6048 132.292 -37.0225 66.4819 -34.9316 363.743 28.7094 232.317 86.1844 ENERGY: 289400 2623.8423 12096.1910 6274.3561 254.1496 -121959.3538 2061.3418 729.9111 0.0000 30827.8736 -67091.6883 300.1972 -66876.9187 -66879.3209 300.2025 219.0400 262.6652 466344.8159 29.5284 28.6192 PRESSURE: 289450 177.308 233.793 -207.514 -99.5721 -153.995 -503.891 -307.103 -219.26 -679.511 GPRESSURE: 289450 235.978 251.764 -258.054 -73.368 -151.725 -475.689 -180.531 -180.911 -676.172 PRESSAVG: 289450 -50.5741 152.714 -8.69519 -151.4 -8.33379 -226.801 -156.095 -59.3893 32.1205 GPRESSAVG: 289450 -48.6103 163.56 -9.35444 -154.872 -9.96615 -212.861 -137.61 -53.049 28.5434 ENERGY: 289450 2855.7411 11907.5596 6292.7693 253.6387 -122249.1418 1995.3386 726.7107 0.0000 31047.9557 -67169.4281 302.3403 -66957.3562 -66948.9519 300.3211 -218.7328 -197.3065 465515.9783 -8.9291 -10.0110 TCL: membrane dimensions at step 38500: {16.7808145309 -15.3478432558} TCL: Waters to push Up: 4435 4453 4465 4474 4492 4525 4534 4549 4564 4573 4594 4633 4636 4660 4687 4747 4768 4840 4900 4915 5041 5233 5284 5422 5533 5611 5737 5800 5827 5836 5905 5968 6031 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10236 10293 10374 10389 10413 10578 10671 10737 10788 10797 10851 14871 14874 14880 14904 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 19567 21124 22009 23035 23800 25804 28144 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 10011 10071 10128 10188 10239 10287 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10650 10698 10722 10977 14886 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15327 15396 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19060 19141 19147 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19717 19759 19840 19900 19933 20722 22231 22870 24109 24142 24979 25330 25423 25456 26293 26653 26722 27346 30792 30876 30882 32738 32765 34603 34726 34732 34762 36567 36657 39331 39532 39715 39802 43678 TCL: Reassign waters to push at step: 38500 PRESSURE: 289500 137.54 64.2207 512.912 -314.589 73.8709 -341.32 382.736 -99.148 41.3365 GPRESSURE: 289500 99.441 56.2746 373.116 -395.717 98.6369 -462.039 417.494 -144.485 105.803 PRESSAVG: 289500 83.1726 117.356 166.605 -217.604 1.40458 -509.478 93.4381 -285.861 -17.1627 GPRESSAVG: 289500 86.0187 115.823 165.398 -213.811 7.2037 -516.241 79.3811 -290.09 -13.4137 TIMING: 289500 CPU: 1096.19, 0.0277784/step Wall: 1096.19, 0.0277784/step, 1.6397 hours remaining, 87702 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 289500 2806.9259 12072.1822 6264.3447 243.9700 -122029.7589 1895.3253 743.9123 0.0000 30632.5073 -67370.5910 298.2948 -67153.5986 -67160.8919 299.9227 84.2493 101.2936 465193.8792 22.4715 26.6029 PRESSURE: 289550 -277 36.5208 267.998 -69.6792 -121.917 94.522 159.587 -2.44469 -71.691 GPRESSURE: 289550 -157.207 56.8717 375.099 -212.673 -171.419 204.314 203.019 57.086 -62.1773 PRESSAVG: 289550 -36.2659 -71.2264 461.811 -311.597 -35.2944 -131.082 310.348 -19.0425 -32.6985 GPRESSAVG: 289550 -34.9273 -73.927 472.732 -306.641 -39.0461 -130.157 303.243 -14.0799 -29.2563 ENERGY: 289550 2757.7436 11999.5370 6369.2619 252.8687 -122177.3974 2055.8900 736.2569 0.0000 30655.8577 -67349.9816 298.5222 -67142.2203 -67115.7730 298.8703 -156.8694 -130.2676 465361.4523 -34.7530 -34.4099 TCL: membrane dimensions at step 38600: {16.7870986757 -15.3484751896} TCL: Waters to push Up: 4435 4453 4465 4474 4492 4525 4534 4549 4564 4573 4594 4633 4636 4660 4687 4747 4768 4840 4900 4915 4999 5041 5233 5284 5422 5533 5611 5737 5740 5827 5905 5968 6037 6061 9852 9882 9888 9918 10035 10047 10062 10236 10245 10293 10338 10374 10389 10413 10416 10578 10671 10788 10797 10851 14871 14874 14880 14904 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 19540 21124 22009 23035 23800 25804 28144 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4627 4651 4654 4777 4807 4819 4855 4909 4921 4966 5068 5200 5224 5254 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 10011 10071 10086 10239 10287 10320 10341 10350 10383 10461 10464 10482 10518 10560 10563 10584 10698 10722 10977 14886 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19060 19105 19141 19147 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19717 19759 19840 19900 19933 22231 22870 24142 24250 24979 25330 25456 26293 26722 27346 30792 30876 30882 32738 32765 34603 34726 34732 34741 34762 36657 38140 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 38600 PRESSURE: 289600 29.5672 -248.613 393.144 -161.382 207.477 443.67 655.796 421.599 -87.5237 GPRESSURE: 289600 82.3861 -171.742 386.149 -44.1996 239.601 366.461 499.696 284.716 -34.5645 PRESSAVG: 289600 -39.3236 -136.505 236.29 -124.648 -24.7855 232.978 279.566 243.504 -92.28 GPRESSAVG: 289600 -36.2413 -136.906 235.419 -131.571 -22.5771 226.453 287.09 240.597 -95.0635 ENERGY: 289600 2738.2530 11971.7309 6301.1947 257.0746 -122036.5027 2002.2639 713.7719 0.0000 30749.6786 -67302.5352 299.4358 -67089.3559 -67085.4078 299.5497 49.8401 95.8074 465222.6084 -52.1297 -51.2939 PRESSURE: 289650 262.196 100.3 160.812 345.89 -242.78 0.129504 385.341 30.7708 -129.883 GPRESSURE: 289650 271.934 11.6792 170.367 252.666 -267.685 -18.0267 426.305 103.058 -92.28 PRESSAVG: 289650 21.7084 -28.8802 3.83596 145.261 -8.63623 203.149 252.982 196.276 -20.8797 GPRESSAVG: 289650 25.9415 -25.7879 6.63936 142.046 -7.69059 204.133 251.764 199.396 -21.6114 ENERGY: 289650 2841.7323 11979.1594 6300.9280 262.8566 -122211.8430 2107.3308 718.6369 0.0000 30855.5049 -67145.6940 300.4663 -66931.1144 -66929.4734 300.6806 -36.8226 -29.3438 465557.2164 -2.6025 -1.1202 TCL: membrane dimensions at step 38700: {16.760878408 -15.3589058305} TCL: Waters to push Up: 4435 4453 4465 4474 4492 4501 4525 4534 4549 4564 4573 4594 4636 4660 4687 4747 4768 4840 4900 4915 5041 5233 5284 5422 5533 5611 5737 5740 5827 5905 5968 6031 6037 6061 9849 9852 9882 9888 9918 10035 10047 10062 10236 10245 10293 10338 10374 10389 10413 10578 10671 10737 10740 10788 10797 10851 14871 14874 14880 14904 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 19540 20485 21124 22009 23035 23800 25804 28144 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4819 4855 4897 4909 4921 4966 4996 5068 5200 5224 5254 5434 5548 5803 5809 5875 9855 9864 9906 9909 9912 9936 10011 10071 10188 10239 10287 10320 10341 10350 10461 10464 10482 10560 10563 10584 10698 10722 10977 14886 14913 14919 14949 15039 15063 15066 15078 15087 15177 15249 15282 15288 15306 15327 15396 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19060 19141 19147 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19717 19759 19840 19900 19933 22231 24109 24142 24979 25330 25423 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 34741 34762 36588 36657 36856 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 38700 PRESSURE: 289700 -604.912 37.7712 -1.891 303.45 -138.728 -157.82 -57.7247 -81.0114 301.337 GPRESSURE: 289700 -605.64 -22.3701 123.54 348.478 -18.5105 -288.67 -28.5079 -0.436235 279.229 PRESSAVG: 289700 -31.2267 -15.9147 -108.363 215.063 -67.0236 18.5774 -15.7889 127.416 -0.0360128 GPRESSAVG: 289700 -31.3699 -18.9684 -110.357 221.72 -60.7014 13.2675 -10.1692 129.078 -7.22312 ENERGY: 289700 2803.8843 12080.2001 6355.7162 241.3136 -121945.2748 1849.6332 727.2879 0.0000 30747.2474 -67139.9922 299.4121 -66927.7698 -66913.5111 300.2003 -147.4341 -114.9737 465873.1760 -32.7621 -33.0982 PRESSURE: 289750 -188.061 -354.762 -113.934 -341.214 536.37 -26.7038 -211.781 -132.744 -109.052 GPRESSURE: 289750 -254.978 -345.21 -10.6849 -412.122 635.844 -46.7505 -234.722 3.91522 -80.4667 PRESSAVG: 289750 28.9781 -221.453 -28.5126 -29.0132 68.2766 16.2305 -164.716 -49.118 -10.1583 GPRESSAVG: 289750 23.5008 -232.807 -19.7864 -35.3359 69.6679 24.4356 -156.89 -57.6582 -5.62402 ENERGY: 289750 2734.5466 12006.3972 6301.5670 264.4511 -122008.7769 1873.6314 716.6872 0.0000 30871.0001 -67240.4963 300.6172 -67025.7512 -67021.1183 300.0917 79.7525 100.1334 465470.1788 29.0321 29.1816 TCL: membrane dimensions at step 38800: {16.7768041083 -15.3561331972} TCL: Waters to push Up: 4435 4453 4465 4474 4501 4525 4534 4549 4564 4573 4594 4660 4687 4747 4768 4840 4900 4915 5041 5233 5284 5422 5533 5611 5737 5740 5827 5905 5968 6031 6061 9849 9852 9882 9888 9918 10035 10047 10062 10236 10245 10293 10338 10374 10389 10413 10416 10578 10671 10737 10740 10788 10797 10851 14871 14874 14880 14904 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15291 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 19540 20485 21124 22009 23035 23800 25804 28144 30834 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5608 5803 5809 9864 9906 9909 9912 9936 10011 10071 10188 10239 10287 10320 10341 10350 10455 10461 10464 10482 10560 10563 10584 10650 10698 10722 10977 14886 14913 14919 14949 15039 15063 15066 15078 15087 15177 15249 15282 15288 15306 15396 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19105 19141 19147 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19714 19717 19759 19840 19900 19933 22231 24109 24142 24250 24979 25330 25456 26653 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 34762 36657 36856 39331 39532 39715 39802 43252 TCL: Reassign waters to push at step: 38800 PRESSURE: 289800 108.861 -110.001 247.565 -351.852 41.1538 -1.6905 248.527 -170.618 450.994 GPRESSURE: 289800 260.186 53.3136 142.962 -307.041 31.9536 -97.1881 90.0795 -210.828 417.65 PRESSAVG: 289800 -103.843 -68.924 12.1924 -214.152 -3.25261 -97.7011 -46.1719 -200.37 -16.6105 GPRESSAVG: 289800 -96.9941 -49.6371 11.7602 -211.538 -6.94127 -102.515 -55.6926 -195.863 -21.7722 ENERGY: 289800 2776.1697 11955.8736 6279.8546 248.2790 -122375.7247 2194.4893 722.8902 0.0000 30939.2267 -67258.9415 301.2816 -67042.8692 -67045.9709 299.8527 200.3365 236.5965 465348.1916 -41.2355 -41.9025 PRESSURE: 289850 -408.46 348.831 367.469 231.705 -463.641 272.991 397.692 75.7164 -82.3295 GPRESSURE: 289850 -338.03 237.398 421.974 204.741 -436.823 237.081 359.278 108.217 -97.4799 PRESSAVG: 289850 17.724 97.8689 167.807 -89.3902 99.8937 -32.3538 206.515 -185.63 35.9983 GPRESSAVG: 289850 15.7572 92.5829 166.545 -85.8048 91.6452 -30.2397 202.054 -190.843 42.25 ENERGY: 289850 2789.1172 12217.3444 6350.3112 255.3574 -122338.4855 2123.8821 728.4131 0.0000 30789.7894 -67084.2706 299.8264 -66867.7453 -66868.6704 300.5050 -318.1436 -290.7777 465313.7821 51.2053 49.8841 TCL: membrane dimensions at step 38900: {16.7885272612 -15.3860393172} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4525 4534 4549 4561 4564 4573 4594 4633 4660 4675 4687 4747 4768 4840 4846 4900 4915 5041 5233 5284 5422 5533 5611 5737 5740 5800 5827 5836 5905 5968 6031 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10236 10245 10293 10338 10374 10389 10413 10416 10578 10671 10740 10788 10797 10851 14871 14874 14880 14904 14925 14928 14958 14967 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 16221 16260 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20485 21124 22009 23035 23800 25804 28144 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5608 5803 5809 9864 9906 9909 9912 9936 10011 10071 10188 10239 10287 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10698 10722 10977 14886 14913 14919 14949 15039 15063 15066 15078 15087 15177 15249 15282 15288 15306 15420 15486 15489 15513 15522 15549 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19099 19105 19141 19147 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19714 19717 19759 19840 19900 19933 22231 24109 24142 24250 24979 25330 25423 25456 26722 27346 30792 30813 30876 30882 32738 32765 34726 34732 34762 36567 36657 36856 39331 39532 39715 39802 43252 TCL: Reassign waters to push at step: 38900 PRESSURE: 289900 -30.9211 235.203 338.998 254.751 496.957 164.043 184.058 -19.9149 121.449 GPRESSURE: 289900 38.8332 269.61 437.716 209.081 436.48 211.063 186.61 200.163 115.435 PRESSAVG: 289900 -66.2612 132.439 409.288 68.0594 2.49303 68.8442 297.018 -120.809 19.7326 GPRESSAVG: 289900 -66.7902 130.987 414.521 58.6611 -1.51495 61.3681 307.808 -108.085 21.1511 ENERGY: 289900 2808.5845 12062.2850 6329.7015 258.4281 -122232.4301 2149.8682 750.7918 0.0000 30742.0198 -67130.7512 299.3612 -66913.4584 -66917.4193 300.4527 195.8281 196.9159 465449.7861 -14.6785 -15.7180 PRESSURE: 289950 -72.9755 -339.539 -211.438 -207.716 98.9799 333.617 -333.798 60.2989 -264.305 GPRESSURE: 289950 -50.5819 -276.944 -174.568 -137.365 187.95 389.184 -395.729 26.8833 -283.092 PRESSAVG: 289950 -13.8283 -93.3815 208.766 15.0142 -21.4759 251.321 109.221 17.2142 14.9413 GPRESSAVG: 289950 -17.5918 -79.818 196.953 23.031 -19.7193 253.103 116.534 14.4826 22.5359 ENERGY: 289950 2864.1171 11979.7604 6278.2585 239.5646 -122137.1166 2033.4197 761.6513 0.0000 30780.1672 -67200.1778 299.7327 -66985.6239 -66977.6067 300.8656 -79.4336 -48.5747 465263.4818 -6.7876 -4.9250 TCL: membrane dimensions at step 39000: {16.8014744222 -15.4393643459} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4501 4525 4549 4564 4573 4594 4633 4660 4687 4726 4747 4768 4840 4900 4915 4999 5041 5233 5284 5422 5533 5539 5611 5737 5740 5800 5827 5836 5905 5968 6031 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10200 10236 10245 10293 10338 10374 10389 10413 10578 10671 10788 10797 10851 14871 14874 14880 14904 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 16221 18949 18952 18979 19003 19018 19114 19117 19126 19132 19270 19300 19315 19396 19525 19567 20485 21124 22009 23800 25804 27940 28144 30834 30867 30894 30921 30945 32708 32792 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4627 4651 4654 4777 4789 4807 4819 4855 4909 4921 4966 5068 5200 5224 5254 5434 5548 5803 5809 5875 9855 9864 9906 9909 9912 9936 10011 10071 10188 10239 10287 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10590 10698 10722 10920 10977 11127 14886 14913 14919 14949 14994 15039 15063 15066 15078 15087 15177 15249 15288 15306 15327 15396 15420 15486 15489 15513 15522 15549 15612 15615 15642 15777 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19021 19030 19048 19060 19099 19141 19147 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19714 19717 19759 19840 19900 19933 22231 22870 24109 24142 24250 24979 25423 25456 26722 27346 30792 30813 30876 30882 32738 32765 34726 34732 36567 36657 36856 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 39000 WRITING COORDINATES TO DCD FILE AT STEP 290000 WRITING COORDINATES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 290000 -92.007 -2.96777 18.832 177.122 15.5308 -211.862 -104.401 -456.302 -632.052 GPRESSURE: 290000 -147.178 48.8599 53.0996 116.201 85.4842 -229.635 -7.1442 -362.966 -571.181 PRESSAVG: 290000 31.7874 -97.9989 80.1611 84.6844 36.1861 182.851 -57.1226 -81.9164 -23.7772 GPRESSAVG: 290000 31.7469 -103.761 82.3386 86.3728 34.4041 179.647 -55.2248 -87.1409 -22.5602 TIMING: 290000 CPU: 1110.12, 0.0278571/step Wall: 1110.12, 0.0278571/step, 1.64047 hours remaining, 87954 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290000 2746.1270 11885.4409 6354.0821 237.9848 -122284.9571 1991.2649 733.8845 0.0000 30982.7629 -67353.4099 301.7055 -67141.5465 -67122.2826 300.1583 -236.1760 -210.9584 466139.8687 14.7321 14.5303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 PRESSURE: 290050 -200.14 -210.778 205.517 -420.161 -251.078 37.3099 161.019 74.1494 261.474 GPRESSURE: 290050 -223.088 -283.713 91.3369 -409.717 -181.647 -66.5467 148.572 132.672 255.192 PRESSAVG: 290050 20.9144 -106.619 2.01118 -118.164 -74.1519 -5.86205 -96.9857 -57.5378 -38.2165 GPRESSAVG: 290050 17.3397 -106.67 2.08054 -132.418 -68.6436 -16.1483 -106.632 -40.558 -39.247 ENERGY: 290050 2830.9886 11994.8997 6311.5758 264.5020 -122437.3597 2222.0606 759.3175 0.0000 30810.2488 -67243.7667 300.0256 -67031.2383 -67022.4201 299.5343 -63.2479 -49.8474 465967.1608 -30.4847 -30.1836 TCL: membrane dimensions at step 39100: {16.7455370029 -15.4198147491} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4492 4498 4525 4549 4561 4564 4573 4594 4633 4636 4660 4687 4726 4747 4768 4840 4900 4915 4999 5041 5233 5284 5407 5422 5539 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10224 10236 10245 10293 10338 10374 10389 10413 10671 10788 10797 10851 14871 14874 14880 14904 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 16221 16260 18949 18952 18979 19003 19018 19114 19117 19126 19132 19270 19300 19315 19525 19567 20485 21124 22009 23800 25804 28144 30834 30867 30921 30945 32708 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5068 5200 5224 5254 5434 5548 5803 5809 5875 9855 9864 9906 9909 9912 9936 10011 10071 10188 10239 10287 10320 10350 10383 10461 10464 10482 10560 10563 10584 10617 10698 10722 10977 14886 14913 14919 14949 14994 15039 15063 15066 15078 15177 15249 15288 15306 15327 15396 15420 15486 15489 15513 15522 15549 15612 15615 15642 15777 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19021 19030 19048 19060 19141 19147 19165 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19546 19597 19624 19714 19717 19759 19900 19933 22231 24142 24403 24979 25423 25456 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 36567 36657 36856 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 39100 PRESSURE: 290100 -32.9677 211.762 282.916 -263.915 44.8028 -283.704 325.402 -321.592 274.472 GPRESSURE: 290100 14.4498 286.331 324.501 -205.233 24.106 -378.564 353.603 -174.495 348.858 PRESSAVG: 290100 -22.2619 218.236 -9.73044 -218.127 67.7481 -55.8713 6.83759 -16.3797 46.8118 GPRESSAVG: 290100 -21.938 211.974 -10.773 -211.748 63.4008 -39.8062 11.9796 -22.1345 51.599 ENERGY: 290100 2833.0638 11899.7505 6307.1621 241.2262 -122511.1853 2176.8980 687.7824 0.0000 31014.2792 -67351.0231 302.0124 -67140.1857 -67125.2940 300.6873 95.4358 129.1381 465553.0018 30.7660 31.0206 PRESSURE: 290150 15.0279 293.892 -29.2715 173.378 -143.201 226.699 -24.4243 316.141 -15.2316 GPRESSURE: 290150 90.0884 258.024 -42.3239 113.535 -132.222 201.838 22.2725 218.868 36.7643 PRESSAVG: 290150 30.697 287.335 -37.4881 -22.2055 22.0251 -9.21282 2.29477 47.2008 20.4163 GPRESSAVG: 290150 29.0179 303.737 -40.5754 -20.4688 26.1747 -18.7462 0.9894 43.8591 14.9895 ENERGY: 290150 2765.5554 12034.2553 6314.1855 261.8843 -122278.2516 1972.3365 740.8326 0.0000 30799.1847 -67390.0173 299.9179 -67177.5006 -67168.3449 299.2202 -47.8017 -1.7898 465134.0860 24.3795 23.3941 TCL: membrane dimensions at step 39200: {16.7405388613 -15.4383294767} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4549 4564 4573 4594 4633 4636 4660 4687 4726 4747 4768 4840 4900 4915 5041 5233 5284 5422 5533 5539 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10236 10245 10293 10338 10374 10389 10413 10416 10671 10737 10788 10797 10851 14871 14874 14880 14904 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 16221 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 19567 20485 21124 22009 23800 25804 28144 30834 30867 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5803 5809 5875 9855 9864 9906 9909 9912 9936 10011 10071 10188 10239 10287 10320 10350 10383 10455 10461 10464 10482 10560 10563 10584 10590 10698 10722 10977 11004 14886 14913 14919 14949 14994 15039 15063 15066 15078 15177 15249 15288 15306 15327 15396 15420 15486 15489 15513 15522 15549 15612 15615 15642 15777 15825 15867 15909 15984 16020 16068 16074 16083 16104 18958 18982 19021 19030 19048 19060 19099 19141 19147 19165 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19531 19537 19546 19597 19624 19714 19717 19759 19900 19933 22231 22870 24109 24142 24979 25423 25456 26293 26722 27346 30792 30876 30882 32738 32765 34603 34726 34732 36567 36657 36856 39331 39532 39802 43252 TCL: Reassign waters to push at step: 39200 PRESSURE: 290200 289.723 111.957 30.8713 350.445 583.911 -203.746 -87.3768 -83.4281 -358.203 GPRESSURE: 290200 141.361 141.217 -118.962 293.752 747.091 -259.624 -42.4242 -4.65152 -300.277 PRESSAVG: 290200 -35.4233 136.982 -8.13489 177.101 -5.25388 -154.148 -62.0626 -29.2626 87.0317 GPRESSAVG: 290200 -39.1493 127.29 -19.2734 179.242 -4.95264 -151.06 -68.4467 -30.038 92.5803 ENERGY: 290200 2784.8469 11957.4925 6320.1540 259.3060 -122485.2141 2248.9927 731.0552 0.0000 30871.9564 -67311.4105 300.6265 -67097.2947 -67092.3927 299.6548 171.8104 196.0583 465838.8541 15.4515 16.1594 PRESSURE: 290250 -5.04925 84.6285 177.035 424.616 183.483 289.515 41.7128 244.338 -197.05 GPRESSURE: 290250 107.871 132.697 289.671 362.929 168.978 259.693 45.099 66.8711 -220.309 PRESSAVG: 290250 16.7 -255.656 -80.3016 95.5711 28.6978 42.3612 -152.557 120.022 134.384 GPRESSAVG: 290250 23.5191 -246.656 -63.6181 99.7536 27.8053 49.0274 -146.498 103.188 127.039 ENERGY: 290250 2778.1051 12004.7020 6294.1744 242.6713 -122244.4440 2038.6469 730.2262 0.0000 30782.9856 -67372.9325 299.7601 -67162.0020 -67142.9997 300.2826 -6.2054 18.8468 465647.9065 59.9272 59.4544 TCL: membrane dimensions at step 39300: {16.7307155137 -15.4096331964} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4564 4573 4594 4633 4636 4660 4663 4687 4726 4747 4768 4840 4900 4915 4999 5041 5233 5284 5407 5422 5533 5611 5737 5740 5800 5827 5836 5905 6031 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10236 10245 10293 10338 10374 10413 10416 10578 10671 10737 10788 10797 10851 14871 14874 14880 14904 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15372 15408 15492 15555 15693 15768 15804 16086 16110 16221 18949 18952 18979 19003 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 19567 20485 21124 22009 23800 25804 28144 30729 30783 30867 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4426 4444 4459 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 4996 5068 5200 5224 5254 5434 5548 5803 5809 5875 9855 9864 9906 9909 9912 9936 10011 10071 10188 10239 10287 10320 10350 10383 10461 10464 10482 10560 10563 10584 10650 10698 10722 10977 14886 14919 14949 14994 15039 15063 15066 15078 15177 15249 15288 15306 15327 15420 15486 15489 15513 15522 15549 15612 15615 15642 15711 15777 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19099 19141 19147 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19531 19537 19546 19597 19624 19714 19717 19759 19798 19900 19933 22231 24109 24142 24979 25456 26293 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 36657 36856 39331 39532 39715 39802 43252 TCL: Reassign waters to push at step: 39300 PRESSURE: 290300 -1251.66 -179.268 -64.9638 -160.605 -395.421 277.855 -175.132 294.621 -219.561 GPRESSURE: 290300 -1185.47 -168.251 -1.61539 -143.649 -332.331 370.241 50.4825 228.331 -263.963 PRESSAVG: 290300 111.054 -26.8033 143.987 181.841 -45.8601 103.587 9.4404 109.487 -39.1418 GPRESSAVG: 290300 112.621 -34.9718 128.711 178.328 -50.8352 100.41 19.4282 111.885 -32.1468 ENERGY: 290300 2801.5346 12120.4700 6275.5285 243.5061 -122082.2698 1761.1914 733.8149 0.0000 30734.2170 -67412.0073 299.2852 -67193.1160 -67204.8019 300.1653 -622.2124 -593.9211 466509.1808 8.6841 9.8796 PRESSURE: 290350 387.486 142.117 274.28 -425.772 376.437 -88.4784 273.47 174.91 -151.684 GPRESSURE: 290350 399.157 -27.2768 279.499 -340.61 392.528 -143.771 240.309 317.996 -125.612 PRESSAVG: 290350 22.925 201.679 78.8207 -104.336 34.1425 50.2868 46.6795 146.513 -38.9559 GPRESSAVG: 290350 15.3512 192.067 86.4353 -96.9178 36.8813 48.4969 36.1807 158.314 -37.9356 ENERGY: 290350 2729.9239 12014.3310 6324.4219 246.8119 -122355.8805 2153.4072 723.0036 0.0000 30621.3100 -67542.6711 298.1857 -67335.0276 -67304.3877 298.8765 204.0796 222.0247 466169.7633 6.0372 4.7656 TCL: membrane dimensions at step 39400: {16.7302901464 -15.3506278167} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4561 4564 4573 4594 4636 4660 4687 4726 4747 4768 4840 4900 4915 4999 5233 5284 5287 5407 5422 5533 5611 5737 5740 5800 5827 5836 5905 6031 6061 9852 9882 9888 9918 10035 10041 10047 10062 10236 10245 10293 10338 10374 10413 10578 10671 10737 10788 10797 10851 14871 14874 14880 14925 14958 14967 15042 15054 15120 15132 15165 15267 15408 15492 15555 15693 15768 15804 16086 16110 16221 18949 18952 18979 19003 19018 19114 19117 19126 19132 19270 19300 19315 19396 19525 19540 20485 21124 22009 23800 25804 28144 30834 30867 30921 30945 32708 32819 34633 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4789 4807 4819 4855 4897 4909 4921 4966 4996 5068 5200 5224 5254 5434 5548 5803 5809 5875 9855 9864 9906 9909 9912 9936 10011 10071 10188 10239 10287 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10650 10698 10722 10977 14886 14919 14949 14994 15039 15063 15066 15078 15177 15249 15288 15306 15327 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15777 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19000 19021 19030 19048 19060 19099 19105 19141 19147 19165 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19531 19534 19537 19546 19597 19624 19714 19717 19759 19840 19900 19933 22231 24109 24142 24250 24979 25456 26293 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 36615 36657 36856 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 39400 PRESSURE: 290400 206.559 92.8527 -166.821 -357.633 148.544 -314.397 131.558 -120.075 -267.294 GPRESSURE: 290400 210.528 173.089 -199.789 -468.628 217.496 -305.1 203.229 -228.107 -231.792 PRESSAVG: 290400 -55.9955 199.086 -61.3686 -389.694 13.7439 -132.92 112.213 95.7246 48.7592 GPRESSAVG: 290400 -57.7313 205.88 -71.0128 -393.775 18.0341 -141.418 133.181 98.0752 46.5866 ENERGY: 290400 2768.2809 12035.7519 6255.3997 254.5352 -122553.0055 2122.2000 731.2870 0.0000 30817.3572 -67568.1936 300.0948 -67351.4050 -67356.4505 298.7171 29.2697 65.4104 466023.9165 2.1692 2.2965 PRESSURE: 290450 -288.305 104.195 -264.098 78.5544 -79.6982 -97.0716 30.8048 -163.918 -208.788 GPRESSURE: 290450 -210.805 99.3665 -320.622 88.3829 -20.5147 -42.0155 66.3754 -173.457 -260.988 PRESSAVG: 290450 -42.7358 38.0749 -399.178 -185.334 -4.97526 -73.2629 -43.2438 26.537 26.3112 GPRESSAVG: 290450 -43.9491 28.8163 -385.244 -166.782 -5.41282 -78.2335 -47.7997 24.2403 20.5635 ENERGY: 290450 2810.0809 11887.6595 6346.1531 248.6364 -122300.6780 1990.7281 754.0405 0.0000 30781.5819 -67481.7976 299.7464 -67270.4455 -67256.7770 299.3886 -192.2639 -164.1027 466073.5322 -7.1333 -9.5995 TCL: membrane dimensions at step 39500: {16.7044240204 -15.3830397858} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4549 4561 4564 4573 4594 4636 4660 4687 4726 4747 4768 4840 4900 4915 5233 5284 5287 5422 5539 5611 5737 5740 5827 5905 6031 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10236 10245 10293 10338 10374 10389 10413 10416 10578 10671 10737 10740 10779 10788 10797 10851 14871 14874 14880 14925 14958 14967 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 16221 18949 18952 18979 19003 19018 19114 19117 19126 19132 19270 19300 19315 19396 19525 19540 19567 20485 22009 23800 25804 28144 30783 30834 30867 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4591 4651 4654 4777 4789 4807 4819 4855 4897 4909 4921 4966 4996 5053 5068 5200 5224 5254 5434 5548 5803 5809 5875 9855 9864 9906 9909 9912 9936 9954 10011 10071 10188 10239 10287 10320 10341 10350 10461 10464 10482 10560 10563 10584 10650 10698 10722 10920 10977 14913 14919 14949 14994 15039 15063 15066 15078 15087 15177 15249 15288 15306 15327 15420 15486 15489 15513 15522 15549 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19099 19105 19141 19147 19165 19177 19234 19246 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19714 19717 19759 19840 19900 19933 20722 24109 24142 24979 25456 26293 26653 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 34741 36657 36856 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 39500 PRESSURE: 290500 -367.156 20.5049 -176.79 49.9536 29.3749 40.9361 49.8672 -256.247 -278.569 GPRESSURE: 290500 -320.302 -67.6991 -137.332 77.9848 -14.5898 68.0622 -6.33129 -78.5881 -230.254 PRESSAVG: 290500 -50.2353 -31.2174 -226.311 -1.8108 67.5333 -124.461 59.3258 -376.511 -16.6738 GPRESSAVG: 290500 -52.6874 -24.878 -236.452 -17.4158 62.0042 -117.089 56.3788 -380.187 -8.86231 TIMING: 290500 CPU: 1124.06, 0.0278794/step Wall: 1124.06, 0.0278795/step, 1.63792 hours remaining, 87754 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290500 2760.9324 11973.6498 6270.5433 236.9268 -122221.2818 1955.2307 727.6354 0.0000 30791.1233 -67505.2401 299.8393 -67287.5577 -67296.1100 299.4697 -205.4500 -188.3821 465792.6926 0.2081 0.1515 PRESSURE: 290550 68.3792 125.482 57.9625 210.385 -93.2451 -78.4494 -121.867 -19.8342 -42.829 GPRESSURE: 290550 97.9276 42.9139 91.659 131.167 20.2345 -137.679 -146.468 44.1075 -79.7699 PRESSAVG: 290550 -6.99842 -61.9478 -161.893 -17.4653 40.4205 89.3461 -113.998 -54.138 19.9133 GPRESSAVG: 290550 -2.28385 -66.086 -163.266 -24.3865 42.1636 83.2454 -106.55 -57.9451 9.29809 ENERGY: 290550 2854.9960 11950.3725 6267.4755 254.4174 -122486.7101 2105.7104 731.1557 0.0000 30753.7612 -67568.8216 299.4755 -67355.9591 -67344.6912 299.2103 -22.5649 12.7974 465614.6243 17.7785 16.3926 TCL: membrane dimensions at step 39600: {16.7584217133 -15.4204571367} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4549 4561 4564 4573 4594 4636 4660 4687 4726 4747 4768 4840 4900 4915 5233 5284 5287 5422 5611 5737 5740 5800 5827 5905 6031 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10224 10236 10245 10293 10338 10374 10413 10578 10671 10737 10740 10788 10797 10851 14871 14880 14889 14925 14928 14958 14967 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 16221 18949 18952 18979 19003 19018 19114 19117 19126 19132 19270 19300 19525 19540 19567 20485 21124 22009 23800 25804 27940 28144 30783 30834 30867 30921 30945 32708 32819 34633 34717 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4627 4651 4654 4777 4789 4807 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5632 5803 5809 5875 9864 9906 9909 9912 9936 9972 10011 10071 10086 10128 10188 10239 10287 10320 10341 10350 10455 10461 10482 10560 10563 10584 10698 10722 10920 10977 14913 14919 14949 14994 15039 15063 15066 15078 15177 15249 15288 15306 15327 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15777 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19099 19105 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19531 19537 19546 19597 19624 19714 19717 19759 19900 19933 20722 24109 24142 24403 24979 25456 26293 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 34741 36657 39331 39532 39715 39802 43252 TCL: Reassign waters to push at step: 39600 PRESSURE: 290600 35.3821 -481.762 -108.164 -79.3712 196.385 -392.477 -401.177 14.2595 -297.582 GPRESSURE: 290600 -28.778 -488.957 -19.7302 -216.191 212.741 -400.721 -331.931 39.2846 -225.006 PRESSAVG: 290600 81.3285 -184.336 12.2232 46.769 -27.0983 -63.1783 -240.593 152.949 75.2506 GPRESSAVG: 290600 85.2211 -190.663 24.8736 49.7014 -32.9905 -68.0191 -251.053 162.667 77.105 ENERGY: 290600 2846.8517 11956.1786 6302.3887 257.7148 -122651.6658 2275.3168 731.0548 0.0000 30823.4514 -67458.7090 300.1542 -67242.4418 -67243.3496 299.9964 -21.9381 -13.6811 466170.9773 43.1603 43.1119 PRESSURE: 290650 -292.207 0.0747978 -76.5204 98.1507 38.6494 407.86 -179.748 674.838 570.297 GPRESSURE: 290650 -295.325 59.0636 -96.9167 182.979 38.2298 273.463 -115.413 636.649 644.925 PRESSAVG: 290650 2.71281 27.7312 13.8064 310.096 -123.978 -127.136 -172.076 249.497 64.6994 GPRESSAVG: 290650 4.33118 29.408 -0.428985 311.14 -126.734 -122.967 -166.282 249.137 65.3113 ENERGY: 290650 2780.6153 11954.0013 6288.8789 244.0396 -122618.8649 2307.6871 749.9725 0.0000 30782.1286 -67511.5416 299.7518 -67292.8549 -67303.9469 299.4489 105.5797 129.2768 466381.9781 -18.8553 -19.0306 TCL: membrane dimensions at step 39700: {16.7488657444 -15.4183249348} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4636 4660 4687 4726 4768 4840 4900 4915 5233 5284 5287 5422 5539 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10236 10245 10293 10338 10374 10389 10413 10416 10578 10671 10737 10788 10797 11115 14871 14880 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 19567 20485 22009 23800 25804 27940 28144 30783 30867 30921 30945 32708 32819 34633 34717 36558 36669 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4777 4789 4807 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5632 5803 5809 9861 9864 9906 9909 9912 9936 9972 10011 10071 10128 10188 10239 10287 10320 10350 10383 10455 10461 10464 10482 10560 10563 10584 10698 10722 10920 10977 14913 14919 14949 15039 15063 15066 15078 15087 15102 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15777 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19105 19141 19147 19165 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19714 19717 19759 19900 19933 22231 24109 24142 24250 24403 24979 25456 26293 27346 30792 30876 30882 32738 32765 34603 34726 34732 34741 36567 36657 39331 39532 39715 39802 43252 TCL: Reassign waters to push at step: 39700 PRESSURE: 290700 24.9997 191.232 -437.583 7.12202 -0.788922 537.63 -221.558 184.138 -603.052 GPRESSURE: 290700 -14.2164 76.6918 -462.202 -31.8557 -0.431568 561.442 0.315113 75.678 -478.491 PRESSAVG: 290700 15.2389 62.0751 -104.185 -0.981576 99.1926 277.454 -30.2105 196.026 -49.7534 GPRESSAVG: 290700 9.03661 68.8173 -110.244 -8.06638 108.843 272.535 -21.3957 183.59 -49.8286 ENERGY: 290700 2783.9687 11971.0011 6283.3712 245.8507 -122514.8188 2268.5192 735.7524 0.0000 30602.0837 -67624.2719 297.9985 -67409.9649 -67402.1345 299.8663 -192.9471 -164.3797 465964.7114 21.5594 22.6838 PRESSURE: 290750 47.6698 79.1513 -44.6751 7.81764 -386.95 357.162 49.8278 -23.4355 412.889 GPRESSURE: 290750 79.9674 -24.3018 -17.5325 -88.1738 -303.184 454.692 -28.7232 -16.7821 368.892 PRESSAVG: 290750 -19.2395 104.185 39.2111 -31.9574 -41.8735 355.602 182.859 -88.0741 -65.787 GPRESSAVG: 290750 -10.97 97.8823 45.9895 -38.0501 -44.2354 369.737 184.575 -84.334 -71.7084 ENERGY: 290750 2763.4807 11972.6950 6332.4106 262.2178 -122340.6879 2085.2217 732.2929 0.0000 30728.6599 -67463.7094 299.2311 -67250.0658 -67243.9793 298.8966 24.5360 48.5585 466287.0177 -42.3000 -42.3046 TCL: membrane dimensions at step 39800: {16.7858925647 -15.3698409253} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4561 4564 4573 4594 4636 4660 4687 4726 4768 4846 4900 4915 5233 5284 5287 5422 5533 5539 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10236 10245 10293 10338 10389 10413 10416 10578 10671 10737 10788 10797 11115 14871 14874 14880 14889 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19003 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 19567 20485 22009 23800 25804 28144 30783 30867 30921 30945 32708 32819 34633 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4777 4789 4807 4819 4855 4897 4909 4921 4966 5068 5200 5224 5254 5434 5548 5803 5809 5875 9864 9906 9909 9912 9936 9972 10011 10071 10128 10188 10287 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10617 10698 10722 10920 10977 14913 14919 14949 15039 15063 15066 15078 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15825 15867 15909 15984 16020 16068 16074 16083 16104 18958 18982 19030 19048 19060 19090 19105 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19714 19717 19759 19900 19933 24109 24142 24403 24979 25456 26293 26722 27346 30792 30813 30876 30882 32738 32765 34603 34726 34732 34741 36567 36657 39331 39532 39715 39802 43252 TCL: Reassign waters to push at step: 39800 PRESSURE: 290800 -63.6188 -373.173 39.6199 -286.247 -237.823 -92.027 62.2211 -104.78 87.3285 GPRESSURE: 290800 -109.038 -163.141 -26.0729 -308.602 -145.642 -172.674 62.0238 -37.3823 105.092 PRESSAVG: 290800 18.1533 -151.471 35.8726 -163.555 31.8806 56.0177 34.5601 -120.069 -8.20529 GPRESSAVG: 290800 20.8624 -155.484 42.1351 -149.688 33.722 51.03 25.903 -125.719 -9.07363 ENERGY: 290800 2791.5472 12076.8797 6325.0679 225.4266 -122356.4022 2197.1521 722.0323 0.0000 30549.1663 -67469.1300 297.4832 -67251.9680 -67259.4237 298.8101 -71.3710 -49.8626 465306.5021 13.9429 15.1702 PRESSURE: 290850 -163.342 19.0023 411.912 -165.896 -107.142 -388.433 293.29 -5.08985 -188.597 GPRESSURE: 290850 -217.549 13.4682 425.415 -31.3594 -30.0622 -375.912 378.046 82.972 -177.833 PRESSAVG: 290850 -138.985 -143.347 -18.9144 -162.349 -30.0899 -226.821 -19.723 -24.5629 -105.397 GPRESSAVG: 290850 -144.016 -146.029 -23.2916 -168.327 -23.2862 -226.674 -20.9939 -20.3787 -107.81 ENERGY: 290850 2704.3639 11999.5966 6335.1800 269.2745 -122444.1065 2168.1150 732.8873 0.0000 30734.5725 -67500.1167 299.2887 -67287.3187 -67280.2380 298.9973 -153.0268 -141.8147 466348.9343 -91.4906 -91.7039 TCL: membrane dimensions at step 39900: {16.8096902624 -15.309661767} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4549 4561 4564 4573 4594 4636 4660 4687 4726 4747 4768 4840 4900 4915 5284 5287 5422 5533 5539 5611 5737 5740 5800 5905 6031 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10236 10245 10293 10338 10389 10413 10416 10578 10671 10737 10788 10797 14871 14874 14880 14889 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19525 19540 19567 20485 21124 22009 23800 25804 27940 28144 30783 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4807 4819 4855 4909 4966 5068 5200 5224 5254 5434 5548 5632 5803 5809 5875 9906 9909 9912 9936 9972 10011 10086 10287 10320 10341 10350 10455 10461 10464 10482 10560 10563 10584 10698 10722 10920 14913 14919 14949 15039 15063 15066 15078 15087 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19090 19105 19141 19147 19165 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19714 19717 19759 19900 19933 24109 24142 24979 25456 26293 26497 27346 30792 30876 30882 32738 32765 32894 34603 34726 34732 34741 36567 36657 36856 39331 39532 39715 39802 43252 TCL: Reassign waters to push at step: 39900 PRESSURE: 290900 302.92 215.984 103.695 -6.45229 -259.852 -390.937 -134.697 -119.51 80.296 GPRESSURE: 290900 377.451 143.756 64.6003 101.683 -245.999 -305.642 -200.686 87.5996 77.0334 PRESSAVG: 290900 45.429 156.03 271.888 -67.9329 -39.0282 -316.801 34.4192 28.1103 -6.65847 GPRESSAVG: 290900 53.957 158.291 269.598 -76.7664 -53.8384 -301.237 51.256 25.0636 -6.47393 ENERGY: 290900 2817.3000 12017.7026 6278.9547 243.6964 -122392.2936 2061.6319 738.4545 0.0000 30728.3873 -67506.1662 299.2284 -67292.5529 -67287.7805 299.1384 41.1214 69.4950 466564.1152 -0.0859 -2.1184 PRESSURE: 290950 187.803 308.719 54.1301 102.628 -257.694 450.054 178.413 265.903 -266.409 GPRESSURE: 290950 193.105 258.407 69.2399 146.273 -128.828 511.177 94.9734 250.942 -298.348 PRESSAVG: 290950 37.1209 200.53 183.618 32.5077 -42.8662 17.3096 89.5636 85.8887 -53.1098 GPRESSAVG: 290950 37.0941 193.969 191.468 39.7545 -35.0329 4.28334 85.1534 85.871 -60.7639 ENERGY: 290950 2797.7394 12059.2058 6367.3979 255.4192 -122301.5075 1948.9250 749.2748 0.0000 30495.8686 -67627.6769 296.9642 -67410.4252 -67421.6498 298.3251 -112.0999 -78.0237 467327.1927 -19.6184 -19.5676 TCL: membrane dimensions at step 40000: {16.755376731 -15.2800612833} TCL: Waters to push Up: 4453 4465 4474 4525 4549 4561 4564 4573 4594 4636 4660 4663 4687 4726 4768 4840 4900 4915 5284 5287 5422 5533 5611 5737 5740 5800 5905 6031 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10236 10245 10293 10338 10389 10413 10416 10578 10671 10737 10788 10797 10851 14871 14880 14895 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 19567 20485 21124 22009 23800 25804 28144 30783 30867 30921 30945 32708 32819 34633 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4789 4807 4819 4855 4909 4966 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 9861 9906 9909 9912 9936 9972 10011 10128 10188 10287 10320 10350 10455 10461 10464 10482 10560 10584 10698 10722 10920 10977 14913 14919 14949 15039 15063 15066 15078 15087 15102 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15825 15867 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19531 19537 19546 19597 19624 19714 19717 19759 19900 19933 22870 24109 24142 24403 24979 25456 26293 27346 30792 30876 30882 32738 32765 32894 34603 34726 34732 34741 36567 36657 39331 39532 39715 39802 43252 TCL: Reassign waters to push at step: 40000 WRITING COORDINATES TO DCD FILE AT STEP 291000 WRITING COORDINATES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 291000 -235.656 480.171 -230.419 399.19 468.122 353.817 71.5309 162.777 193.167 GPRESSURE: 291000 -120.399 501.51 -208.572 364.46 400.829 386.421 204.105 293.128 255.488 PRESSAVG: 291000 -25.0622 424.039 -228.601 227.949 37.6722 428.364 25.2737 221.93 -11.7628 GPRESSAVG: 291000 -24.5454 433.176 -235.55 222.896 36.2072 435.683 15.9825 225.517 -8.93885 TIMING: 291000 CPU: 1138.01, 0.0279044/step Wall: 1138.01, 0.0279044/step, 1.63551 hours remaining, 87966 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 291000 2794.8001 11995.3216 6306.8354 247.3327 -122326.9704 2050.7606 760.5582 0.0000 30657.6932 -67513.6686 298.5400 -67299.6551 -67302.3580 298.2038 141.8777 178.6393 466996.5673 0.2824 0.9077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 291000 PRESSURE: 291050 190.859 -232.997 59.1144 1.95156 -52.5949 -252.964 168.109 -110.775 -158.486 GPRESSURE: 291050 263.236 -257.755 32.9321 118.121 -116.09 -184.885 232.949 -212.251 -67.4802 PRESSAVG: 291050 54.0544 72.286 -55.1055 180.662 91.8408 144.069 138.622 131.47 86.9633 GPRESSAVG: 291050 49.1362 71.8678 -46.4249 178.469 93.473 146.495 137.707 126.574 91.7561 ENERGY: 291050 2799.0205 11939.5009 6326.5113 230.1775 -122437.3589 2229.9258 734.4452 0.0000 30731.2973 -67446.4803 299.2568 -67233.8343 -67226.7246 298.7469 -6.7408 26.5551 466714.7856 77.6195 78.1218 TCL: membrane dimensions at step 40100: {16.7338981063 -15.2719023118} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4564 4573 4594 4636 4660 4663 4687 4726 4768 4840 4900 4915 5284 5287 5422 5533 5611 5737 5740 5800 5905 6031 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10245 10293 10332 10338 10389 10413 10416 10578 10671 10737 10740 10788 10797 14871 14874 14880 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19003 19018 19114 19117 19126 19132 19270 19300 19525 19540 19567 20485 21124 22009 23800 25804 28144 30834 30921 30945 32708 32819 34717 36558 36669 47077 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4789 4807 4819 4855 4909 4966 5068 5140 5200 5224 5254 5434 5548 5803 5809 9861 9906 9909 9936 9972 10011 10086 10320 10341 10350 10455 10461 10464 10482 10560 10563 10584 10650 10698 10722 10920 10977 14913 14919 14949 15039 15063 15066 15078 15087 15102 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19105 19141 19147 19165 19177 19234 19267 19276 19291 19324 19333 19357 19411 19477 19531 19546 19597 19624 19714 19717 19759 19840 19900 19933 22870 24109 24142 24250 24403 24979 25330 25456 26293 26722 27346 30792 30813 30876 30882 32738 32765 32894 34603 34726 34732 34741 36567 36657 39331 39532 39715 39802 40021 43252 TCL: Reassign waters to push at step: 40100 PRESSURE: 291100 -424.062 -153.012 -92.1902 -186.088 258.607 -20.229 291.118 116.394 -505.514 GPRESSURE: 291100 -427.05 -146.971 -236.815 -93.6918 255.04 -5.45329 318.236 154.174 -451.669 PRESSAVG: 291100 -15.5452 -110.446 -93.3103 29.8343 9.36766 -262.944 139.542 -99.4059 -79.4425 GPRESSAVG: 291100 -21.4105 -97.9351 -95.6832 18.5434 14.3284 -266.995 147.788 -94.2942 -81.2631 ENERGY: 291100 2741.3307 12039.2217 6263.1099 240.2647 -122182.5269 1947.8262 745.0284 0.0000 30865.6703 -67340.0752 300.5653 -67124.6597 -67125.6268 298.9767 -223.6564 -207.8930 466061.4076 -28.5400 -29.4484 PRESSURE: 291150 249.433 -207.83 -404.94 -381.324 434.06 -336.463 -64.7932 -480.558 499.395 GPRESSURE: 291150 181.383 -213.948 -442.557 -472.085 496.025 -274.925 -16.0265 -422.675 554.244 PRESSAVG: 291150 -15.7266 -167.851 -398.397 -294.024 81.264 -191.707 26.3017 -182.706 -52.018 GPRESSAVG: 291150 -10.4068 -182.166 -405.348 -288.166 76.4744 -184.009 24.8265 -176.398 -52.473 ENERGY: 291150 2698.9190 12133.4951 6332.5068 269.4178 -122270.2848 1974.5704 725.5221 0.0000 30726.3892 -67409.4644 299.2090 -67192.9719 -67197.1222 299.1260 394.2958 410.5509 464336.2971 4.5065 4.5315 TCL: membrane dimensions at step 40200: {16.7141578151 -15.1952434827} TCL: Waters to push Up: 4435 4453 4465 4474 4498 4525 4549 4561 4564 4573 4594 4636 4660 4687 4726 4747 4768 4840 4900 4915 5284 5287 5422 5533 5539 5611 5737 5740 5827 5905 6031 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10245 10293 10332 10338 10413 10578 10671 10737 10788 10797 10851 11115 14871 14880 14889 14904 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19525 19540 19567 20485 21124 22009 23800 25804 28144 30921 30945 32708 32819 34717 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4777 4789 4807 4819 4855 4897 4909 4966 5068 5140 5200 5254 5434 5548 5803 5809 9861 9906 9909 9912 9936 9972 10011 10188 10215 10287 10320 10350 10455 10461 10464 10482 10560 10563 10584 10698 10722 10920 10977 14886 14913 14919 14949 15039 15063 15066 15078 15087 15102 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15825 15867 15984 16068 16083 16104 18982 19021 19030 19048 19060 19099 19105 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19546 19597 19624 19714 19717 19759 19840 19900 19933 22870 24142 24403 24979 25330 25456 26293 26722 27346 30792 30813 30876 30882 32738 32765 32894 34603 34726 34732 34741 36567 36657 39331 39532 39715 39802 40021 43252 TCL: Reassign waters to push at step: 40200 PRESSURE: 291200 -370.134 93.1613 342.033 108.844 -122.744 -146.598 290.691 -95.7747 -223.09 GPRESSURE: 291200 -263.43 48.9239 231.014 161.364 -94.3321 -228.389 290.762 -72.5887 -239.466 PRESSAVG: 291200 -26.4818 -105.568 79.523 -213.044 78.5473 -12.3251 224.972 -66.4205 -102.462 GPRESSAVG: 291200 -23.3426 -102.009 94.265 -221.358 80.9358 -16.6394 219.905 -67.2185 -97.4232 ENERGY: 291200 2777.3175 12014.2397 6340.7041 252.5491 -122503.9244 2115.5434 760.4140 0.0000 30804.6521 -67438.5045 299.9711 -67224.9695 -67216.7120 300.0038 -238.6560 -199.0762 464904.5100 -16.7988 -13.2767 PRESSURE: 291250 -89.9637 280.558 571.261 349.408 254.68 266.989 230.654 324.97 -775.939 GPRESSURE: 291250 -70.5922 239.251 432.469 347.867 193.24 203.097 93.7841 314.048 -643.683 PRESSAVG: 291250 -18.1808 104.113 352.986 168.358 12.0425 73.5977 82.6132 183.157 -19.6803 GPRESSAVG: 291250 -18.7526 106.957 327.191 168.777 9.54923 70.8131 85.7123 173.47 -14.3323 ENERGY: 291250 2805.9401 12080.7687 6306.2660 255.1837 -122526.2804 2029.9599 720.1952 0.0000 30862.2564 -67465.7105 300.5320 -67249.0071 -67253.3952 300.0280 -203.7409 -173.6781 464429.1282 -8.6062 -7.8452 TCL: membrane dimensions at step 40300: {16.7475720811 -15.2280658021} TCL: Waters to push Up: 4435 4453 4465 4474 4501 4525 4549 4561 4564 4573 4594 4636 4660 4663 4687 4726 4747 4768 4840 4900 4915 5083 5233 5284 5287 5422 5533 5539 5611 5737 5740 5800 5827 5905 6031 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10236 10245 10293 10332 10338 10389 10413 10578 10671 10737 10740 10788 10797 10851 11115 14871 14874 14880 14889 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 19540 19567 20485 21124 22009 23800 25804 28144 30783 30834 30867 30921 30945 32708 32819 34744 36558 36669 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4591 4627 4651 4654 4744 4777 4807 4819 4855 4909 4921 4966 5068 5140 5200 5254 5434 5548 5632 5803 5809 9861 9906 9909 9912 9936 9954 9972 10011 10086 10128 10188 10320 10350 10383 10455 10461 10482 10560 10563 10584 10698 10722 10920 10977 14913 14919 14949 15039 15063 15066 15078 15087 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15825 15867 15984 16068 16074 16083 16104 18982 19030 19048 19060 19099 19105 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19714 19717 19759 19840 19900 19933 24142 24250 24979 25330 25456 26722 27346 30792 30813 30876 30882 32765 32894 34603 34726 34732 34741 36567 36657 39331 39532 39715 39802 40021 43252 TCL: Reassign waters to push at step: 40300 PRESSURE: 291300 -172.926 67.8045 -263.759 66.8769 -70.1531 286.726 -585.286 125.833 311.315 GPRESSURE: 291300 -68.623 56.2887 -270.149 281.408 -103.137 363.392 -482.662 193.469 351.105 PRESSAVG: 291300 70.2692 79.9238 355.819 111.144 -31.8273 33.0602 -14.2747 -27.189 21.8318 GPRESSAVG: 291300 74.8603 77.0736 370.464 104.699 -35.9157 37.4993 -34.1635 -19.4582 23.7015 ENERGY: 291300 2759.2359 12005.4308 6322.3902 253.9245 -122476.3766 2150.8586 733.7123 0.0000 30736.6916 -67514.1326 299.3093 -67301.0042 -67293.3833 299.6846 22.7454 59.7816 464300.7219 20.0912 20.8820 PRESSURE: 291350 139.532 134.245 -15.778 -84.3976 97.8241 61.0167 -70.705 65.4248 451.601 GPRESSURE: 291350 187.233 93.3956 -84.9599 -55.0108 151.261 55.0182 -84.8457 -29.8285 433.996 PRESSAVG: 291350 130.754 -12.4463 71.6796 -78.2015 -20.8898 94.8802 -144.031 -23.1418 55.9789 GPRESSAVG: 291350 127.877 -8.93222 86.3807 -75.0365 -17.1345 99.8112 -136.347 -30.2378 57.4128 ENERGY: 291350 2797.3377 11951.5961 6330.3351 264.9137 -122584.4913 2195.9462 749.3075 0.0000 30863.4410 -67431.6141 300.5436 -67218.0553 -67212.1435 299.8935 229.6523 257.4967 463926.6020 55.2810 56.0517 LDB: TIME 1158.06 LOAD: AVG 2.57961 MAX 2.68179 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.687825 LDB: TIME 1158.06 LOAD: AVG 2.57961 MAX 2.63016 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.687825 TCL: membrane dimensions at step 40400: {16.7749495047 -15.2775884392} TCL: Waters to push Up: 4453 4465 4474 4501 4525 4549 4561 4564 4573 4594 4633 4636 4660 4663 4687 4726 4747 4768 4840 4900 4915 5233 5284 5287 5422 5533 5539 5611 5737 5740 5800 5827 5905 6031 6037 6061 9852 9858 9882 9888 9918 10035 10047 10095 10236 10245 10293 10338 10413 10578 10671 10737 10740 10788 10797 10851 14871 14880 14889 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 19567 20485 20863 21124 22009 23800 25804 28144 30834 30921 30945 32708 32819 34633 36558 36669 TCL: Waters to push Down: 4426 4444 4459 4585 4624 4651 4654 4777 4807 4819 4855 4909 4921 4966 5068 5140 5200 5254 5434 5548 5632 5803 5809 5875 9861 9906 9909 9912 9936 9972 10011 10086 10287 10320 10350 10383 10461 10464 10482 10560 10563 10584 10698 10722 10977 14913 14919 14949 15039 15063 15066 15078 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15984 16068 16074 16083 16104 18982 19030 19048 19060 19105 19141 19147 19165 19177 19183 19234 19246 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19714 19717 19759 19840 19900 19933 22231 24109 24142 24250 24979 25330 25456 26722 27346 30792 30813 30876 30882 32765 32894 34603 34726 34732 34741 36567 36657 36856 39331 39532 39715 39802 40021 43678 TCL: Reassign waters to push at step: 40400 PRESSURE: 291400 -142.929 337.944 -266.415 37.5706 209.802 -266.173 -132.265 -192.754 180.186 GPRESSURE: 291400 -44.275 212.762 -253.272 -122.175 120.326 -265.319 69.4002 -170.175 228.317 PRESSAVG: 291400 31.3608 49.8755 -107.412 -238.095 -26.302 -366.524 -109.613 -304.151 57.1223 GPRESSAVG: 291400 40.0248 35.9618 -119.909 -238.758 -28.9471 -363.854 -120.432 -312.582 51.3777 ENERGY: 291400 2840.4250 11970.1759 6360.2818 276.4999 -122113.3312 1962.0949 712.3402 0.0000 30612.2750 -67379.2386 298.0978 -67164.0562 -67163.6087 299.8415 82.3528 101.4561 465083.0529 20.7270 20.8185 PRESSURE: 291450 386.031 -6.64491 -234.197 21.5326 -268.141 69.9139 38.2386 127.431 -238.448 GPRESSURE: 291450 349.366 -2.76913 -194.633 136.809 -262.685 -5.51187 1.09579 148.848 -193.201 PRESSAVG: 291450 5.50334 82.9638 -287.624 -94.0358 18.9137 -165.909 -49.2689 -46.0948 -0.169998 GPRESSAVG: 291450 2.30985 88.1415 -288.258 -101.612 18.2765 -182.639 -38.5495 -39.5016 0.79432 ENERGY: 291450 2788.1939 11984.0371 6328.4632 255.4435 -122123.8707 1890.9532 732.2537 0.0000 30912.9656 -67231.5604 301.0258 -67021.3131 -67004.2976 299.7156 -40.1861 -35.5067 464272.5858 8.0823 7.1269 TCL: membrane dimensions at step 40500: {16.8159463318 -15.3229271321} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4747 4768 4840 4900 4915 5041 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10200 10236 10245 10293 10338 10374 10413 10416 10575 10578 10671 10737 10740 10788 10797 10851 14871 14874 14880 14889 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 20485 21124 22009 23800 25804 28144 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4624 4651 4654 4777 4807 4819 4855 4909 4921 4966 4996 5068 5140 5200 5254 5434 5548 5632 5803 5809 5875 9864 9906 9909 9912 9936 9972 10011 10188 10215 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10698 10722 10920 14913 14919 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19060 19087 19099 19141 19147 19165 19177 19183 19234 19246 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19717 19759 19900 22231 22870 24109 24142 24403 24979 25330 25456 26722 27346 30792 30813 30876 30882 32738 32765 32894 34603 34726 34732 36567 36657 39331 39532 39715 39802 40021 43678 TCL: Reassign waters to push at step: 40500 PRESSURE: 291500 201.344 194.322 118.591 426.621 264.483 341.041 80.7363 1.4005 -186.045 GPRESSURE: 291500 189.712 51.2573 29.4511 383.798 376.348 237.412 45.7452 106.517 -188.767 PRESSAVG: 291500 23.3846 -33.1148 -112.675 193.039 27.5925 129.445 -44.3681 51.9785 25.3694 GPRESSAVG: 291500 22.441 -27.2028 -118.269 203.683 32.9121 136.394 -58.0638 57.8136 14.4707 TIMING: 291500 CPU: 1151.94, 0.0278664/step Wall: 1151.94, 0.0278664/step, 1.62941 hours remaining, 87685 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 291500 2792.3473 12150.4111 6355.4578 274.2290 -121913.1578 1823.8482 722.8711 0.0000 30585.8454 -67208.1480 297.8404 -66990.1339 -66999.7067 300.2836 93.2608 125.7647 464233.6533 25.4489 23.2746 PRESSURE: 291550 -299.333 283.723 186.995 169.472 -1.82922 616.58 92.3027 100.984 253.044 GPRESSURE: 291550 -220.327 140.008 113.179 84.8307 -33.8621 729.617 164.05 25.3507 300.424 PRESSAVG: 291550 -17.9564 11.9866 225.775 83.6573 29.8378 572.951 121.421 63.6513 -32.648 GPRESSAVG: 291550 -20.2586 -1.14324 228.675 85.5297 24.4093 571.718 135.321 52.8565 -30.9067 ENERGY: 291550 2756.0477 11937.2194 6333.7042 261.3028 -121930.1427 1861.5869 731.4715 0.0000 30773.1809 -67275.6292 299.6646 -67060.5232 -67059.1361 299.2929 -16.0392 15.4117 464519.8822 -6.9222 -8.9187 TCL: membrane dimensions at step 40600: {16.838328453 -15.360374779} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4747 4768 4840 4900 4915 5041 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9858 9882 9888 9918 10035 10047 10062 10077 10095 10200 10236 10245 10293 10338 10374 10413 10416 10575 10578 10671 10737 10740 10788 10797 10851 14871 14880 14904 14925 14928 14958 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18952 18979 19003 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 20485 20863 21124 22009 23800 25804 28144 30834 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9861 9864 9906 9909 9912 9936 9972 10011 10188 10215 10320 10341 10350 10455 10461 10482 10560 10563 10584 10698 10722 14913 14919 14949 15039 15063 15066 15102 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18982 19030 19060 19087 19099 19141 19147 19165 19177 19183 19234 19246 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19717 19759 19798 19900 22231 22870 24109 24142 24979 25330 25423 25456 26293 26722 27346 30792 30813 30876 30882 32738 32765 32894 34603 34726 34732 36657 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 40600 PRESSURE: 291600 -392.144 -238.302 110.915 -548.295 -483.834 -20.7075 396.886 -84.0887 -585.569 GPRESSURE: 291600 -524.649 -83.8179 121.969 -405.953 -401.384 -17.3811 176.34 -153.349 -478.588 PRESSAVG: 291600 -94.0542 142.001 93.6796 -89.4824 20.8703 300.337 146.763 1.86912 -10.0518 GPRESSAVG: 291600 -91.7317 150.574 93.3698 -83.0464 20.1474 292.484 138.018 3.23951 -4.95173 ENERGY: 291600 2855.6686 12048.9707 6314.3184 249.5236 -121933.7473 1781.7492 726.2875 0.0000 30691.4310 -67265.7982 298.8686 -67051.4747 -67045.8354 299.3644 -487.1821 -468.2071 466018.8666 -27.7452 -25.5120 PRESSURE: 291650 -10.4536 -192.76 -504.613 -440.778 29.5732 109.528 40.3804 245.043 684.841 GPRESSURE: 291650 104.008 -165.589 -465.341 -588.138 165.399 101.747 79.4847 180.001 527.926 PRESSAVG: 291650 -7.36643 67.8414 -439.61 -224.211 102.801 173.923 56.4138 218.229 87.4375 GPRESSAVG: 291650 -3.026 65.9055 -433.095 -230.68 108.919 185.297 57.5964 219.358 79.9703 ENERGY: 291650 2752.8605 11985.3777 6352.9117 275.5091 -122420.7992 2094.7937 687.9351 0.0000 30812.0735 -67459.3380 300.0434 -67244.7991 -67240.1958 298.9369 234.6537 265.7777 465541.2865 60.9575 61.9544 TCL: membrane dimensions at step 40700: {16.8071794681 -15.3315016496} TCL: Waters to push Up: 4435 4453 4465 4474 4498 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4747 4768 4840 4900 4915 5041 5233 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9858 9882 9888 9918 10035 10047 10062 10095 10236 10293 10332 10413 10416 10578 10671 10737 10740 10788 10797 10851 14871 14880 14889 14895 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 19540 20485 20863 21124 22009 23035 23800 25804 28144 30921 30945 32708 32819 34633 34717 34744 36642 36669 47077 TCL: Waters to push Down: 4426 4444 4459 4522 4528 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 5875 9861 9864 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10287 10320 10341 10350 10383 10455 10461 10482 10560 10563 10584 10650 10698 10722 10920 10977 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15288 15306 15327 15363 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15825 15867 15909 15984 16068 16074 16083 16104 18982 19000 19030 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19546 19597 19624 19717 19759 19900 22231 22870 24142 24250 24979 25330 25456 26293 27346 30792 30813 30876 30882 32738 32765 32894 34603 34726 34732 36657 39331 39532 39715 39802 TCL: Reassign waters to push at step: 40700 PRESSURE: 291700 -22.5445 187.604 -188.095 -37.5839 238.049 -437.822 158.095 -342.742 -463.168 GPRESSURE: 291700 -133.905 240.897 -166.969 -200.15 257.401 -416.176 26.136 -243.742 -311.175 PRESSAVG: 291700 -0.613946 -36.1013 -297.165 -271.468 -20.5275 -132.838 135.218 40.1576 -16.3454 GPRESSAVG: 291700 -8.34203 -28.5922 -305.823 -288.366 -21.3605 -130.076 138.569 41.4612 -13.4249 ENERGY: 291700 2749.0782 12090.0649 6259.5208 263.9984 -122252.4586 1920.1669 733.6544 0.0000 30735.8876 -67500.0876 299.3015 -67285.4764 -67282.9233 299.4933 -82.5546 -62.5598 466096.8695 -12.4956 -14.3758 PRESSURE: 291750 -152.314 -80.3429 -30.5169 -30.0935 -39.1334 2.56695 16.7805 61.6272 9.29755 GPRESSURE: 291750 7.48653 -120.618 36.5705 10.3245 -89.321 -40.7776 9.83952 167.855 -9.7041 PRESSAVG: 291750 81.3268 87.2379 -357.556 -2.42069 -6.05934 -185.87 -143.811 -81.5657 22.3659 GPRESSAVG: 291750 78.459 93.8773 -350.03 1.24148 -10.7427 -184.961 -150.287 -82.7919 26.1755 ENERGY: 291750 2748.3184 11865.6129 6270.7455 233.7146 -122195.2660 1977.9963 715.7846 0.0000 30808.4361 -67574.6575 300.0079 -67361.5099 -67355.1212 298.2876 -60.7168 -30.5129 465633.4288 32.5444 31.2973 TCL: membrane dimensions at step 40800: {16.7774096067 -15.3113756654} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4747 4768 4840 4900 4915 5233 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9858 9882 9888 9918 10035 10047 10062 10077 10095 10200 10236 10293 10332 10374 10413 10416 10575 10578 10671 10737 10740 10788 10797 10851 14871 14874 14880 14889 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19396 19525 19540 20863 21124 22009 23035 23800 25804 28144 30921 30945 32708 32819 34717 34744 36642 36669 TCL: Waters to push Down: 4426 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 4996 5068 5140 5200 5254 5434 5548 5632 5803 5809 5875 9864 9906 9909 9912 9936 10011 10128 10188 10215 10320 10341 10350 10383 10455 10482 10560 10563 10584 10617 10698 10722 10920 10977 14913 14919 14949 15039 15063 15066 15078 15087 15102 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15777 15825 15867 15984 16068 16074 16083 16104 18982 19000 19030 19060 19087 19090 19099 19141 19147 19165 19177 19183 19234 19246 19267 19276 19291 19324 19333 19411 19477 19531 19537 19546 19597 19624 19717 19759 19840 19900 22231 22870 24142 24979 25423 25456 26293 26722 27346 30792 30813 30876 30882 32738 32765 32894 34603 34726 34732 36567 36657 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 40800 PRESSURE: 291800 -32.7391 -145.639 -115.758 330.454 298.303 115.014 -76.0823 169.964 284.074 GPRESSURE: 291800 -91.3892 -312.323 -12.1304 208.528 380.3 -71.0812 13.1615 256.985 330.083 PRESSAVG: 291800 -48.1987 -261.854 147.586 72.7354 27.6026 15.2175 168.22 50.2626 55.5229 GPRESSAVG: 291800 -46.7255 -263.691 149.01 67.6937 32.4671 9.30552 176.913 49.6517 47.7264 ENERGY: 291800 2689.9234 11994.6212 6332.4039 254.8472 -122309.5764 2019.6973 728.5371 0.0000 30695.8847 -67593.6616 298.9119 -67381.6053 -67373.5833 299.0610 183.2125 206.3311 465523.2538 11.6423 11.1560 PRESSURE: 291850 -165.196 -257.277 22.3732 207.414 -276.255 -243.632 -125.774 -221.365 -263.373 GPRESSURE: 291850 -143.379 -316.287 -8.46581 233.702 -222.193 -276.691 -53.441 -20.3036 -278.493 PRESSAVG: 291850 59.0043 -282.667 169.711 213.903 21.2372 26.312 146.143 89.7652 19.6885 GPRESSAVG: 291850 60.9875 -296.575 172.358 228.82 23.3642 24.3638 145.065 97.6217 15.6123 ENERGY: 291850 2769.6670 11962.2768 6328.4544 268.7586 -122377.3604 1977.9387 704.9385 0.0000 30825.4856 -67539.8408 300.1740 -67327.5114 -67322.2443 299.0188 -234.9411 -214.6883 465105.1579 33.3100 33.3213 TCL: membrane dimensions at step 40900: {16.7983568298 -15.2736591986} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4561 4564 4573 4594 4633 4660 4687 4726 4747 4768 4840 4900 4915 5233 5284 5287 5422 5533 5539 5611 5737 5740 5800 5827 5905 6031 6037 6061 9852 9858 9882 9888 9918 10035 10047 10062 10077 10095 10245 10293 10332 10413 10416 10575 10578 10671 10737 10788 10797 10851 14871 14880 14889 14904 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20863 21124 22009 23035 23800 25804 28144 30867 30921 30945 32708 32819 34717 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4777 4819 4855 4897 4909 4921 4966 4996 5068 5140 5200 5254 5434 5548 5632 5803 5809 9861 9864 9906 9909 9912 9936 9972 10011 10128 10188 10215 10320 10341 10350 10383 10455 10464 10482 10560 10563 10584 10650 10698 10722 10920 10977 14913 14919 14949 15039 15063 15066 15078 15087 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15777 15825 15867 15984 16068 16074 16083 16104 18982 19000 19030 19060 19087 19099 19141 19147 19177 19234 19267 19276 19291 19333 19357 19411 19477 19531 19537 19546 19597 19624 19717 19759 19840 19900 22231 24142 24979 25456 26293 26722 27346 30792 30813 30876 30882 32765 32894 34726 34732 36588 36657 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 40900 PRESSURE: 291900 -569.055 -126.34 223.051 -106.82 196.146 497.361 -79.5057 440.84 -678.325 GPRESSURE: 291900 -452.689 -35.8514 44.8427 59.9472 145.836 363.695 -175.064 470.177 -647.156 PRESSAVG: 291900 40.3225 -193.067 199.66 39.833 84.6641 101.284 -58.0076 79.2795 -4.00541 GPRESSAVG: 291900 46.3461 -172.23 186.631 42.7803 81.5902 99.5161 -54.0146 82.8459 -4.25497 ENERGY: 291900 2724.1502 11990.0756 6267.5713 262.3592 -121919.4886 1770.3094 719.0195 0.0000 30765.7718 -67420.2317 299.5925 -67205.9741 -67209.2066 298.9972 -350.4114 -318.0028 465761.6177 40.3271 41.2271 PRESSURE: 291950 17.7742 225.606 73.6352 -39.8291 -211.533 442.86 -25.2823 102.653 -285.587 GPRESSURE: 291950 104.665 161.164 144.268 46.223 -266.131 493.986 115.273 163.281 -218.999 PRESSAVG: 291950 1.47105 63.1183 -9.98577 -73.4274 17.188 340.494 -343.854 121.345 -41.3317 GPRESSAVG: 291950 5.93227 53.5413 -6.63812 -77.9754 10.4982 349.76 -346.47 105.065 -32.9891 ENERGY: 291950 2709.5037 11911.6190 6343.4714 248.9264 -122159.6366 1875.3410 719.8384 0.0000 30818.4718 -67532.4648 300.1057 -67317.7695 -67320.5207 299.6222 -159.7820 -126.8217 465701.4368 -7.5576 -5.5196 TCL: membrane dimensions at step 41000: {16.7478504203 -15.2767930492} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4747 4768 4840 4846 4900 4915 5233 5284 5422 5533 5539 5611 5737 5740 5800 5827 5905 6031 9849 9852 9858 9882 9888 9918 10035 10047 10062 10095 10245 10293 10332 10413 10416 10575 10578 10671 10737 10788 10797 10851 14871 14874 14880 14889 14895 14904 14925 14928 14958 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19540 19567 20863 21124 22009 23035 23800 25804 28144 30867 30921 30945 32708 32819 34717 34744 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4777 4789 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5803 5809 9864 9903 9906 9909 9912 9936 9972 10011 10128 10188 10215 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10617 10650 10698 10722 10977 14886 14913 14919 14949 15039 15063 15066 15078 15087 15102 15177 15249 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15777 15825 15867 15909 15984 16068 16074 16083 16104 18982 19000 19030 19060 19087 19099 19141 19147 19177 19234 19267 19276 19291 19333 19411 19477 19531 19537 19546 19597 19624 19717 19759 19900 19933 22231 24142 24250 24979 25423 25456 26722 27346 30792 30813 30876 30882 32738 32765 32894 34603 34726 34732 36567 36588 36657 39331 39532 39715 43678 TCL: Reassign waters to push at step: 41000 PRESSURE: 292000 -777.257 62.1879 -90.7695 -77.5824 -684.787 379.305 63.0757 28.4107 -85.2537 GPRESSURE: 292000 -793.269 249.798 -200.952 -108.817 -573.554 298.546 159.47 92.6784 -150.214 PRESSAVG: 292000 -55.6161 59.4559 -93.6521 -123.478 1.92501 537.843 -7.99551 131.001 -59.4025 GPRESSAVG: 292000 -61.9288 68.063 -92.9097 -126.234 3.5742 531.24 -8.55851 145.287 -63.0946 TIMING: 292000 CPU: 1165.71, 0.0275271/step Wall: 1165.71, 0.0275271/step, 1.60575 hours remaining, 87826 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 292000 2798.9675 12034.8032 6333.3768 260.6349 -122206.9149 1863.0606 728.0872 0.0000 30696.8362 -67491.1484 298.9212 -67277.8933 -67275.6507 298.9898 -515.7661 -505.6790 466184.8252 -37.6979 -40.4831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 292000 WRITING COORDINATES TO DCD FILE AT STEP 292000 WRITING COORDINATES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 292050 692.727 149.945 -54.5549 247.551 -28.4426 251.37 190.229 448.883 -85.8149 GPRESSURE: 292050 698.191 288.916 -71.166 222.845 -22.8355 93.3019 138.338 328.06 21.841 PRESSAVG: 292050 -29.7526 113.089 -128.942 62.5064 36.859 183.882 63.9862 14.2089 51.4343 GPRESSAVG: 292050 -23.6344 108.854 -127.674 67.6062 37.152 182.665 56.9838 9.44788 49.3057 ENERGY: 292050 2738.8055 11887.0597 6338.5012 268.7453 -122219.4354 2148.2709 728.7638 0.0000 30630.5768 -67478.7121 298.2760 -67262.6787 -67271.6489 298.8875 192.8233 232.3988 465383.8108 19.5136 20.9411 TCL: membrane dimensions at step 41100: {16.7954815056 -15.2592411852} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4549 4561 4564 4573 4594 4633 4636 4660 4687 4726 4747 4768 4840 4846 4900 4915 5233 5284 5422 5533 5539 5611 5737 5740 5800 5827 5905 6031 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10245 10293 10332 10413 10416 10575 10578 10671 10737 10788 10797 10851 14871 14874 14880 14889 14895 14925 14928 14958 14967 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 19567 20485 22009 23035 23800 25804 28144 30921 30945 32708 32819 34717 34744 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4591 4651 4654 4819 4855 4897 4909 4966 5068 5140 5200 5254 5434 5548 5803 5809 5875 9861 9903 9906 9909 9912 9936 10011 10086 10188 10215 10287 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10617 10650 10698 10722 10977 11127 14886 14913 14919 14949 15039 15063 15066 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15867 15984 16068 16074 16083 16104 18982 19000 19030 19060 19087 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19531 19537 19546 19597 19624 19717 19759 19840 19900 22231 22870 24142 24250 24979 25423 25456 26293 26722 27346 30792 30813 30876 30882 32738 32765 32894 34603 34726 34732 36588 36657 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 41100 PRESSURE: 292100 -344.314 -181.154 -324.995 -69.9168 -155.794 -360.923 -281.17 179.889 -310.589 GPRESSURE: 292100 -352.894 -131.649 -234.659 -44.542 -85.6851 -413.966 -184.136 211.285 -235.188 PRESSAVG: 292100 -34.9034 65.0215 -38.7682 220.698 -59.0924 -254.737 84.9664 207.2 103.947 GPRESSAVG: 292100 -37.8793 72.053 -36.0688 211.699 -60.0962 -253.436 91.1076 210.289 103.299 ENERGY: 292100 2778.8770 11788.7192 6381.9986 252.4389 -121733.7453 1637.1452 703.2472 0.0000 30786.0680 -67405.2510 299.7901 -67193.8504 -67185.4127 299.0820 -270.2326 -224.5892 465617.8412 3.3170 1.7743 PRESSURE: 292150 256.116 236.892 562.236 -47.281 180.247 -83.2523 359.43 123.395 355.816 GPRESSURE: 292150 324.507 321.223 436.577 0.750115 219.594 -67.952 351.721 112.365 314.405 PRESSAVG: 292150 -71.5179 66.6923 175.134 -22.3738 -17.538 -215.537 63.9555 139.4 38.4589 GPRESSAVG: 292150 -67.475 61.5748 170.748 -13.8356 -17.8722 -204.055 56.0934 134.166 38.8192 ENERGY: 292150 2751.8527 11969.9543 6357.3532 272.7558 -122134.7909 1949.1250 772.6885 0.0000 30624.6548 -67436.4066 298.2183 -67220.7975 -67230.4608 298.1787 264.0598 286.1685 465035.5153 -16.8657 -15.5093 TCL: membrane dimensions at step 41200: {16.7827895296 -15.269715135} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4549 4564 4573 4594 4633 4660 4687 4726 4747 4768 4840 4846 4900 4915 5083 5233 5284 5422 5533 5539 5611 5737 5740 5800 5827 5905 6031 6037 6061 9852 9858 9882 9918 10035 10041 10047 10062 10095 10245 10293 10413 10416 10575 10671 10737 10740 10788 10797 10851 14871 14874 14880 14889 14895 14904 14925 14928 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 20485 20863 21124 22009 23035 23800 25804 28144 30921 30945 32708 32819 34717 34744 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4585 4624 4651 4654 4777 4807 4819 4855 4897 4909 4966 5068 5140 5200 5254 5434 5548 5803 5809 5875 9861 9864 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10320 10341 10350 10383 10455 10461 10464 10482 10518 10560 10563 10617 10698 10722 11127 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15288 15306 15327 15396 15420 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15777 15825 15867 15984 16068 16074 16083 16104 18982 19030 19060 19087 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19717 19759 19798 19840 19900 22231 24142 24250 24979 25423 25456 26722 27346 30792 30813 30876 30882 32738 32765 32894 34603 34726 34732 36588 36657 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 41200 PRESSURE: 292200 -250.183 -92.5337 13.2918 -316.291 250.427 387.897 -181.929 232.415 88.2834 GPRESSURE: 292200 -218.735 -76.5498 54.8568 -419.775 234.708 444.754 -105.272 203.944 132.265 PRESSAVG: 292200 -40.8848 89.0382 230.489 -212.162 16.6723 57.8908 43.9489 26.041 57.517 GPRESSAVG: 292200 -38.4709 90.9275 239.86 -218.086 16.3747 44.4566 47.4732 32.4521 57.078 ENERGY: 292200 2796.6254 12023.5606 6307.9481 258.2726 -122081.5264 2001.2017 726.3976 0.0000 30630.3315 -67337.1890 298.2736 -67125.8204 -67120.9854 298.4601 29.5092 49.4126 465029.2472 11.1015 11.6606 PRESSURE: 292250 -117.487 -298.212 295.734 -144.883 109.163 141.585 328.874 54.7024 -13.1718 GPRESSURE: 292250 -79.1841 -183.612 358.475 -70.1832 168.216 58.7134 305.657 78.4314 -28.749 PRESSAVG: 292250 16.6138 28.0216 105.049 3.72612 9.06754 252.826 39.6568 125.237 -17.8061 GPRESSAVG: 292250 8.947 14.1468 114.004 17.7771 9.79693 246.765 26.0913 128.504 -10.7833 ENERGY: 292250 2770.1759 12073.7713 6279.3301 280.6437 -122242.2688 2067.6546 738.8849 0.0000 30764.6964 -67267.1119 299.5820 -67048.5456 -67065.0998 299.6854 -7.1655 20.0942 465260.5433 2.6251 2.6536 TCL: membrane dimensions at step 41300: {16.8128618372 -15.3050229517} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4540 4549 4564 4573 4594 4633 4660 4687 4726 4747 4768 4840 4846 4900 4915 5233 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10245 10293 10413 10416 10575 10578 10671 10737 10740 10788 10797 14871 14880 14889 14895 14904 14910 14925 14928 14967 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 20863 21124 22009 23035 23800 25804 28144 30921 30945 32708 32819 34717 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4624 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5254 5434 5548 5803 5809 9864 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10617 10698 10722 10977 11127 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15288 15306 15327 15363 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15867 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19546 19597 19624 19717 19759 19798 19840 19900 22231 24250 24979 25423 25456 26722 27346 30792 30876 30882 32738 32765 34603 34726 34732 36588 36657 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 41300 PRESSURE: 292300 -843.485 -442.4 171.693 -152.759 -222.229 187.712 223.376 171.473 -226.17 GPRESSURE: 292300 -634.277 -457.134 205.322 -125.505 -272.175 235.091 179.986 262.143 -307.314 PRESSAVG: 292300 -42.0787 -168.01 5.67498 78.306 -12.7153 168.218 34.4292 136.228 -83.8152 GPRESSAVG: 292300 -34.764 -154.33 -0.27901 65.6764 -10.543 178.996 43.996 129.98 -87.1551 ENERGY: 292300 2776.8633 12032.9296 6318.4804 259.6789 -122274.1911 1941.3769 720.0756 0.0000 30890.2779 -67334.5084 300.8049 -67118.0533 -67122.1996 300.4389 -430.6280 -404.5889 465955.3970 -46.2031 -44.1540 PRESSURE: 292350 -404.797 100.299 -320.402 180.802 -35.5562 -284.371 -332.866 -205.422 -243.545 GPRESSURE: 292350 -552.991 116.056 -281.631 99.8946 51.4384 -412.265 -249.151 -132.279 -98.5347 PRESSAVG: 292350 -31.768 -206.505 -106.204 -30.8686 49.214 -87.0807 -40.0518 -85.3313 73.4541 GPRESSAVG: 292350 -29.55 -211.546 -118.938 -31.0045 45.0149 -94.1203 -41.4895 -75.8805 69.6289 ENERGY: 292350 2759.9627 12035.3788 6277.2662 259.7691 -122013.7851 1823.5437 752.1619 0.0000 30709.1629 -67396.5398 299.0412 -67178.0932 -67190.9068 299.5548 -227.9658 -200.0290 466363.7812 30.3000 28.3646 TCL: membrane dimensions at step 41400: {16.8312876879 -15.2787946181} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4564 4573 4594 4633 4636 4660 4687 4726 4747 4768 4840 4846 4900 4915 5083 5233 5284 5422 5533 5539 5611 5737 5740 5800 5827 5905 6031 6037 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10245 10293 10332 10389 10413 10416 10578 10671 10737 10740 10788 10797 10851 14871 14874 14880 14889 14895 14904 14925 14928 14967 15042 15054 15120 15132 15165 15267 15291 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19486 19525 20863 21124 22009 23035 23800 25804 28144 30867 30921 30945 32708 32819 34717 34744 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5053 5068 5140 5200 5254 5434 5548 5803 5809 5875 9906 9909 9912 9936 10011 10086 10128 10215 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10617 10698 10722 10977 11127 14886 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15849 15867 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19087 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19759 19798 19840 19900 22231 24250 24979 25423 25456 26497 26722 27346 30792 30876 30882 32738 32765 32894 34726 34732 36588 36657 39331 39532 39715 43252 43678 TCL: Reassign waters to push at step: 41400 PRESSURE: 292400 -146.886 380.592 482.09 78.5695 -377.101 -150.364 120.623 -6.08325 152.999 GPRESSURE: 292400 -107.651 481.378 497.123 74.6313 -255.896 -255.84 136.19 41.9313 35.8977 PRESSAVG: 292400 -46.0248 27.9789 113.67 -79.9723 -28.9463 -99.2473 -84.7346 25.393 4.98892 GPRESSAVG: 292400 -54.7467 20.2267 124.02 -74.8775 -25.1428 -91.2042 -84.7854 23.1856 12.2383 ENERGY: 292400 2740.0311 12066.9561 6279.5197 251.4565 -122381.9485 1980.2113 752.8608 0.0000 30909.1570 -67401.7559 300.9887 -67194.8633 -67166.8056 299.5139 -123.6624 -109.2164 466158.3254 -23.3274 -22.5504 PRESSURE: 292450 251.459 126.843 515.73 -301.924 960.826 232.865 -113.619 80.5489 -291.725 GPRESSURE: 292450 357.897 -39.2675 459.041 -408.928 861.649 80.8608 -38.0403 84.9747 -245.264 PRESSAVG: 292450 15.146 88.9656 641.939 -323.728 -60.2622 -9.48964 131.842 -32.7933 34.6372 GPRESSAVG: 292450 15.0602 91.7709 646.955 -331.045 -63.8729 -14.2468 137.485 -37.1139 34.2111 ENERGY: 292450 2742.2188 11859.2224 6265.4859 265.9296 -122008.3128 1854.0243 722.7492 0.0000 30946.7739 -67351.9087 301.3551 -67144.7803 -67118.2456 299.5247 306.8531 324.7607 466323.1728 -3.4930 -4.8672 TCL: membrane dimensions at step 41500: {16.8032495296 -15.3069136817} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4561 4564 4573 4594 4633 4636 4660 4663 4687 4747 4768 4840 4846 4900 4915 5083 5233 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10200 10245 10293 10374 10413 10416 10578 10671 10737 10740 10788 10797 10851 14871 14874 14880 14889 14904 14925 14967 14979 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 19540 19567 20485 20863 21124 22009 23035 23800 25804 28144 30867 30894 30921 30945 32708 32819 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4528 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5053 5068 5140 5200 5254 5434 5548 5632 5803 5809 9906 9909 9912 9936 10011 10086 10128 10188 10320 10341 10350 10383 10461 10482 10560 10563 10650 10698 10722 11127 14886 14913 14919 14931 14949 15039 15063 15066 15102 15177 15249 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15984 16068 16074 16083 16104 18982 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19717 19759 19798 19840 19900 19933 22231 24142 24250 24403 24979 25423 25456 26293 26497 26722 27346 30792 30876 30882 32765 32894 34726 34732 36588 36657 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 41500 PRESSURE: 292500 143.534 -54.8175 288.639 -376.273 -312.072 215.78 -138.947 -62.3875 -546.69 GPRESSURE: 292500 141.676 -108.922 332.77 -202.773 -342.689 284.584 -137.636 -131.507 -462.537 PRESSAVG: 292500 -86.6763 50.533 468.859 -357.018 -7.81112 140.778 -104.774 -103.465 3.80491 GPRESSAVG: 292500 -74.5786 50.3557 470.211 -353.333 -19.2346 135.789 -120.279 -105.593 5.1258 TIMING: 292500 CPU: 1179.55, 0.0276771/step Wall: 1179.55, 0.0276771/step, 1.61066 hours remaining, 87683 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 292500 2833.1631 12065.6790 6324.7242 265.8136 -122218.7755 1978.8592 720.7191 0.0000 30672.9809 -67356.8364 298.6889 -67140.1714 -67150.1235 298.8443 -238.4092 -221.1834 465994.0078 -30.2275 -29.5624 PRESSURE: 292550 154.987 110.468 -392.927 47.0826 -2.14722 37.6466 -392.899 -347.017 226.833 GPRESSURE: 292550 239.717 -22.9849 -339.829 -19.6327 84.7988 265.869 -408.699 -354.292 157.256 PRESSAVG: 292550 124.757 53.5761 3.42449 -102.074 70.8697 307.032 -234.491 -48.2689 128.75 GPRESSAVG: 292550 113.545 59.7484 1.68379 -104.771 74.5882 323.262 -224.508 -53.1988 135.559 ENERGY: 292550 2795.3376 12058.1904 6252.5092 244.2522 -122320.5547 2168.0681 702.6941 0.0000 30749.0622 -67350.4409 299.4298 -67131.6421 -67147.1134 299.9482 126.5576 160.5907 465134.0513 108.1255 107.8975 TCL: membrane dimensions at step 41600: {16.8355718534 -15.3123127402} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4636 4660 4663 4687 4726 4747 4768 4840 4846 4900 4915 5233 5284 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10245 10293 10374 10413 10416 10575 10578 10671 10737 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15435 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 19567 20485 21124 22009 23035 23800 25804 28144 30921 30945 32708 32819 34717 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4651 4654 4807 4819 4855 4897 4909 4966 4996 5002 5068 5140 5200 5254 5434 5548 5632 5803 5809 5875 9864 9906 9909 9912 9936 10011 10086 10128 10287 10341 10350 10383 10461 10482 10560 10563 10617 10698 10722 11127 14913 14919 14949 15039 15063 15066 15087 15102 15177 15249 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15867 15984 16068 16074 16083 16104 18982 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19717 19759 19798 19840 19900 19933 22231 24142 24250 24403 24979 25423 25456 26293 26722 27346 30792 30876 30882 32738 32765 34603 34726 34732 36588 36657 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 41600 PRESSURE: 292600 713.281 -65.4323 -97.4492 107.1 -84.0855 51.9859 212.963 -119.826 -343.536 GPRESSURE: 292600 635.283 -13.0504 -141.06 186.301 -40.063 96.9808 102.665 -180.053 -254.319 PRESSAVG: 292600 183.211 -74.6288 -204.902 -23.8316 10.3188 111.147 72.0585 -245.498 -23.9704 GPRESSAVG: 292600 187.965 -76.3444 -210.664 -12.5493 12.3946 109.854 78.045 -253.609 -30.496 ENERGY: 292600 2763.4122 11993.8205 6303.7772 249.8880 -122565.4698 2321.1636 743.8533 0.0000 30878.5909 -67310.9641 300.6911 -67094.7853 -67100.8219 300.6321 95.2199 113.6339 465345.1628 56.5196 56.6211 PRESSURE: 292650 -74.9445 178.323 200.506 324.94 -78.6433 -74.9683 -38.9593 161.984 513.243 GPRESSURE: 292650 -9.20565 365.153 237.682 320.831 27.4904 -19.7358 -36.0915 176.457 429.13 PRESSAVG: 292650 -8.33842 49.9757 -41.8171 222.229 5.68644 -46.131 39.4775 -20.0386 -68.4638 GPRESSAVG: 292650 -9.33675 52.0389 -39.3014 217.846 7.78501 -58.5376 29.4842 -8.36548 -72.165 ENERGY: 292650 2870.7517 12040.4207 6312.0978 257.4951 -122308.5774 2092.6165 761.0145 0.0000 30782.9899 -67191.1912 299.7601 -66974.2219 -66980.8876 301.0051 119.8851 149.1381 465282.0416 -23.7053 -24.5722 TCL: membrane dimensions at step 41700: {16.7538188887 -15.3144419088} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4561 4564 4573 4594 4633 4636 4660 4663 4687 4726 4747 4768 4840 4846 4900 4915 5233 5284 5422 5533 5539 5611 5737 5740 5800 5827 5905 6031 6037 6061 9852 9882 9918 10035 10041 10047 10062 10095 10245 10293 10413 10416 10578 10671 10737 10740 10788 10797 10851 14871 14880 14889 14904 14925 14979 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15693 15768 15804 16086 16221 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 19567 20485 21124 22009 23035 23800 25804 28144 30921 30945 32708 32819 34633 34717 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4480 4522 4585 4591 4651 4654 4807 4819 4855 4897 4909 4921 4966 5002 5053 5068 5140 5200 5224 5434 5548 5803 5809 5875 9906 9909 9912 9936 9972 10011 10086 10128 10188 10320 10341 10350 10383 10461 10464 10482 10560 10563 10617 10698 10722 11127 14913 14919 14949 15039 15063 15066 15102 15177 15249 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15849 15867 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19717 19759 19798 19840 19900 19933 22231 22870 24142 24250 24403 24979 25423 25456 26293 26722 27346 30792 30876 30882 32765 32894 34603 34726 34732 36567 36588 36657 39331 39532 39715 39802 43252 43678 45517 TCL: Reassign waters to push at step: 41700 PRESSURE: 292700 -465.788 393.954 426.169 373.333 264.607 299.128 -158.18 255.307 435.62 GPRESSURE: 292700 -478.882 385.423 532.603 321.363 301.454 135.317 -262.74 202.98 464.3 PRESSAVG: 292700 42.6945 215.189 301.182 293.33 12.7927 -59.3015 -161.014 129.226 95.0322 GPRESSAVG: 292700 38.9311 213.505 306.442 301.469 13.316 -46.9912 -159.825 127.977 95.091 ENERGY: 292700 2773.3962 12088.5371 6286.4417 246.8821 -121880.3047 1862.3091 720.5266 0.0000 30841.7402 -67060.4718 300.3322 -66843.1183 -66850.8657 300.5831 78.1463 95.6239 465409.0044 50.1731 49.1127 PRESSURE: 292750 -259.995 195.988 317.45 95.2269 175.869 -9.94856 -309.491 -78.8908 353.609 GPRESSURE: 292750 -159.301 156.053 264.023 170.773 99.201 22.3243 -335.267 -161.658 460.713 PRESSAVG: 292750 -38.0371 95.5109 494.244 18.1743 52.3284 10.809 -148.307 -79.3752 -34.3496 GPRESSAVG: 292750 -37.4669 88.4725 494.978 12.6354 44.0398 6.65967 -152.08 -72.7537 -27.9088 ENERGY: 292750 2740.6904 12009.5797 6318.3384 263.0752 -121961.7137 1846.9881 713.4326 0.0000 30880.1997 -67189.4096 300.7068 -66977.2397 -66962.1853 299.7077 89.8277 133.5378 466145.0741 -6.6861 -7.1120 TCL: membrane dimensions at step 41800: {16.7724703162 -15.3425480771} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4561 4564 4573 4594 4633 4636 4660 4687 4726 4747 4768 4840 4900 4915 5083 5233 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9852 9882 9918 10035 10041 10047 10062 10245 10293 10413 10416 10578 10671 10788 10797 10851 14871 14880 14889 14904 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 16221 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19540 20485 21124 22009 23035 23800 25804 28144 30921 30945 32708 32819 34717 34744 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4591 4651 4654 4807 4855 4909 4921 4966 5002 5053 5068 5140 5200 5254 5434 5548 5803 5809 5875 9906 9909 9936 10011 10032 10086 10128 10188 10320 10341 10350 10383 10461 10464 10482 10560 10563 10617 10698 10722 11127 14886 14913 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15711 15825 15849 15867 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19087 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19717 19759 19798 19840 19900 19933 22231 22870 24142 24403 24979 25423 25456 26293 26722 27346 30792 30876 30882 32765 32894 34603 34726 34732 36588 36657 39331 39532 39715 43252 43678 45517 TCL: Reassign waters to push at step: 41800 PRESSURE: 292800 168.585 -139.976 24.2008 -152.45 27.3252 -492.679 -222.482 -369.199 258.04 GPRESSURE: 292800 234.355 -187.079 159.965 -68.8508 28.2757 -429.405 -246.27 -275.705 238.477 PRESSAVG: 292800 -6.51322 -17.2387 363.068 -98.9387 27.0315 -96.9617 -114.796 -45.9939 -19.7441 GPRESSAVG: 292800 -9.4686 -0.232473 365.962 -102.747 28.5256 -82.9076 -116.88 -57.3623 -26.8929 ENERGY: 292800 2724.8916 11937.0237 6324.6447 243.9832 -121891.0885 1901.5574 722.8453 0.0000 30856.3194 -67179.8231 300.4742 -66965.9308 -66960.7017 300.0068 151.3165 167.0358 465860.7393 0.2580 -2.6120 PRESSURE: 292850 -770.793 -89.2371 135.642 -171.994 -233.592 -510.84 200.412 -300.368 -42.5244 GPRESSURE: 292850 -778.819 -85.9214 130.381 -236.443 -228.606 -555.297 193.631 -337.376 -11.9783 PRESSAVG: 292850 7.71002 -119.51 34.7172 -162.306 51.1402 -267.958 -30.3488 -90.966 29.3378 GPRESSAVG: 292850 6.3699 -132.941 38.7061 -163.07 53.6634 -275.974 -30.0931 -90.2244 19.3587 ENERGY: 292850 2803.1261 12061.4844 6326.2615 243.2296 -121918.9353 1881.4322 731.5628 0.0000 30689.6327 -67182.2060 298.8510 -66963.1354 -66975.0213 299.4375 -348.9700 -339.8009 467385.0501 29.3960 26.4640 TCL: membrane dimensions at step 41900: {16.7470770379 -15.4096111542} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4747 4768 4840 4846 4900 4915 4999 5083 5233 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9882 9918 10035 10041 10047 10062 10245 10293 10374 10413 10416 10578 10671 10737 10740 10788 10797 14871 14880 14889 14925 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15768 15804 16086 16110 16221 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 19567 20485 21124 22009 23035 23800 25804 28144 30834 30921 30945 32708 32819 34717 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4591 4651 4654 4807 4819 4855 4897 4909 4966 5002 5053 5068 5140 5200 5254 5434 5548 5803 5809 5875 9906 9909 9912 9936 9954 10011 10032 10086 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10563 10617 10698 10722 11127 14913 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15867 15909 15984 16068 16074 16077 16083 16104 18982 19030 19048 19060 19087 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19633 19717 19759 19798 19840 19900 19933 22231 24142 24250 24403 24979 25423 25456 26722 27346 30792 30876 30882 32765 32894 34603 34726 34732 36588 36657 39331 39532 39715 39802 43252 43678 TCL: Reassign waters to push at step: 41900 PRESSURE: 292900 89.8954 -77.9026 -213.11 -381.452 -268.94 -345.294 220.166 -260.788 -488.197 GPRESSURE: 292900 30.384 -124.809 -305.451 -234.648 -234.84 -444.948 80.4127 -229.807 -387.111 PRESSAVG: 292900 -28.1788 213.017 34.8682 30.1219 81.3682 -351.1 274.242 -132.037 85.9385 GPRESSAVG: 292900 -28.3846 224.725 27.0625 34.4598 76.7139 -349.102 274.278 -138.809 92.2219 ENERGY: 292900 2830.1744 12018.1429 6391.4386 260.9195 -122042.4796 1886.0498 733.7442 0.0000 30792.8196 -67129.1905 299.8559 -66913.1227 -66914.2769 299.6419 -222.4139 -197.1890 466662.5266 46.3760 46.8504 PRESSURE: 292950 77.9492 145.451 -79.1125 -91.0138 321.245 160.839 304.125 45.7367 233.023 GPRESSURE: 292950 165.477 -60.255 1.87887 -137.028 320.645 265.765 335.609 43.4799 228.972 PRESSAVG: 292950 1.21864 194.346 -90.5137 -68.7188 -73.9925 -15.4 375.182 -72.0128 -65.1693 GPRESSAVG: 292950 0.34056 181.236 -82.5605 -76.2366 -75.6148 -10.1985 372.924 -66.888 -65.1836 ENERGY: 292950 2670.2906 12003.0743 6356.4067 226.3068 -122122.6451 1991.3288 705.8298 0.0000 30975.1546 -67194.2534 301.6314 -66979.6245 -66974.8726 299.7798 210.7390 238.3645 466185.0100 -45.9810 -46.8193 TCL: membrane dimensions at step 42000: {16.8018803442 -15.40449291} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4846 4900 4915 4999 5083 5233 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9858 9882 9918 10035 10041 10047 10062 10245 10293 10374 10389 10413 10416 10578 10671 10737 10740 10788 10797 14871 14874 14880 14889 14904 14910 14925 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 16221 18949 18952 18979 19003 19015 19018 19093 19114 19117 19126 19132 19270 19300 19315 19486 19525 19567 20485 21124 22009 23800 25804 30921 30945 32708 32819 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4591 4651 4654 4807 4819 4855 4897 4909 4921 4966 4996 5002 5053 5068 5140 5200 5224 5254 5434 5548 5803 5809 9906 9909 9912 9936 10011 10032 10086 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10617 10698 10722 11127 14913 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15420 15486 15489 15513 15522 15549 15552 15570 15612 15615 15642 15711 15867 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19633 19717 19759 19798 19840 19900 19933 22231 24109 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 32765 32894 34603 34726 34732 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 42000 WRITING COORDINATES TO DCD FILE AT STEP 293000 WRITING COORDINATES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART COORDINATES PRESSURE: 293000 -8.68531 -269.094 542.772 -319.914 210.994 39.3878 420.954 -106.238 -254.623 GPRESSURE: 293000 8.38842 -59.7584 522.549 -435.374 242.851 94.7272 403.749 18.655 -227.944 PRESSAVG: 293000 27.9436 -16.2563 -9.82415 -138.633 56.2234 272.694 135.755 104.756 6.03454 GPRESSAVG: 293000 32.4064 -11.0094 -12.7238 -139.805 54.5931 274.472 143.494 104.684 6.55738 TIMING: 293000 CPU: 1193.33, 0.0275725/step Wall: 1193.33, 0.0275725/step, 1.60074 hours remaining, 87981 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 293000 2787.4933 12027.9168 6368.8063 244.4026 -122282.1608 2080.4473 742.9532 0.0000 30814.7258 -67215.4155 300.0692 -66999.4062 -67001.6596 300.2133 -17.4379 7.7651 466023.1061 30.0672 31.1856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 293000 WRITING VELOCITIES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 293050 -211.104 25.7494 136.798 -51.4385 -206.756 502.928 -295.738 33.7628 296.885 GPRESSURE: 293050 -3.51862 -17.9925 155.017 102.333 -293.615 371.473 -285.479 106.645 246.108 PRESSAVG: 293050 -4.26439 -52.2147 245.276 -111.087 -75.4889 364.717 -108.171 35.2992 94.651 GPRESSAVG: 293050 -8.17866 -50.389 243.165 -104.793 -65.352 359.205 -116.108 38.3473 86.9078 ENERGY: 293050 2758.9937 12065.4959 6347.1580 278.2302 -121969.9864 1868.8453 733.1281 0.0000 30737.7020 -67180.4332 299.3191 -66963.1564 -66972.7210 300.1978 -40.3251 -17.0088 466287.9688 4.9659 4.4590 TCL: membrane dimensions at step 42100: {16.8328278479 -15.3841427509} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4846 4900 4915 4999 5083 5101 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10095 10245 10293 10389 10413 10416 10578 10671 10737 10788 10797 10851 14871 14880 14889 14904 14925 15042 15054 15120 15132 15165 15267 15324 15378 15408 15492 15555 15693 15804 16086 16110 16221 18949 18952 18979 19015 19018 19093 19114 19117 19126 19132 19270 19300 19315 19486 19525 19567 20485 20863 21124 22009 23035 23800 25804 30834 30921 30945 32708 32819 34633 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4591 4651 4654 4777 4807 4819 4855 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5803 5809 5875 9855 9906 9909 9912 9936 10011 10086 10128 10188 10215 10287 10320 10341 10350 10383 10464 10482 10518 10560 10563 10584 10698 10722 11127 14913 14919 14931 14949 15039 15063 15066 15087 15102 15177 15249 15288 15306 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15867 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19087 19099 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19633 19717 19759 19798 19840 19900 19933 22231 22870 24109 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 32765 32894 34726 34732 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 42100 PRESSURE: 293100 -141.428 43.4812 217.457 169.956 244.189 -80.768 41.8906 -313.451 -444.94 GPRESSURE: 293100 -26.2581 7.33901 384.624 207.074 85.6721 -147.428 -40.366 -354.207 -377.159 PRESSAVG: 293100 149.214 84.4513 112.069 81.2775 3.48107 297.246 -182.515 -48.9979 -47.0395 GPRESSAVG: 293100 154.078 85.7577 111.136 85.4166 -4.24047 295.493 -186.911 -48.687 -46.9171 ENERGY: 293100 2838.6684 12143.3947 6294.6293 262.1864 -122019.5590 1985.4384 711.3545 0.0000 30750.1304 -67033.7569 299.4402 -66815.4064 -66825.8963 300.0134 -114.0594 -105.9151 466106.1272 35.2185 34.3067 PRESSURE: 293150 -269.525 -172.729 -451.633 -36.6457 31.1017 36.7195 -173.102 -135.135 226.834 GPRESSURE: 293150 -251.021 -228.217 -365.518 -80.1262 90.0019 27.1673 -95.7776 -172.077 293.171 PRESSAVG: 293150 -136.913 -34.2778 -435.474 115.017 -31.6468 157.252 -362.232 -2.18626 -96.9591 GPRESSAVG: 293150 -138.832 -16.7784 -445.283 101.714 -34.0174 154.786 -347.884 10.0316 -89.4496 ENERGY: 293150 2750.2301 11989.9264 6337.5048 255.0294 -122002.4237 1985.4298 747.0401 0.0000 30888.6519 -67048.6111 300.7891 -66834.5284 -66827.5233 300.1324 -3.8631 44.0506 465965.5633 -88.5064 -87.4329 TCL: membrane dimensions at step 42200: {16.8992522867 -15.3906965154} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4540 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4747 4768 4840 4846 4900 4915 5083 5101 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9849 9852 9882 9918 10035 10041 10047 10062 10245 10293 10374 10413 10416 10575 10578 10671 10737 10779 10788 10797 14871 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15408 15435 15492 15555 15693 15768 15804 16086 16110 16221 18949 18952 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 19567 20485 20863 21124 22009 23035 23800 25804 30834 30921 30945 32708 32819 34633 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5632 5803 5809 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10287 10320 10341 10350 10383 10464 10482 10560 10563 10617 10698 10722 11127 14913 14919 14931 14949 15039 15063 15066 15087 15102 15177 15249 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15867 15984 16068 16074 16077 16083 16104 18958 18982 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19357 19402 19411 19477 19519 19531 19537 19546 19597 19624 19633 19717 19759 19798 19840 19900 22231 22870 24142 24250 24979 25423 25456 26722 27346 30792 30876 30882 32765 32894 34603 34726 34732 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 42200 PRESSURE: 293200 203.679 -3.93064 -320.166 -10.319 84.4006 245.154 260.058 45.0577 99.6283 GPRESSURE: 293200 147.891 48.7621 -286.343 -8.52921 219.957 123.243 309.525 8.42129 75.989 PRESSAVG: 293200 -28.3421 9.97358 -463.515 80.2806 -75.7269 -17.9264 -36.1481 -215.601 -94.1895 GPRESSAVG: 293200 -33.0446 -0.386975 -454.161 90.6035 -66.7677 -13.2613 -45.395 -219.057 -104.592 ENERGY: 293200 2762.5841 12176.9042 6364.4864 237.9656 -122286.4079 2143.3658 740.0847 0.0000 30958.7612 -66902.2559 301.4718 -66683.7844 -66694.5769 300.9460 129.2360 147.9458 465381.9128 -66.0862 -68.1346 PRESSURE: 293250 -166.089 430.849 -113.254 400.848 712.034 39.2086 285.477 -127.694 309.934 GPRESSURE: 293250 -32.8022 528.325 3.44714 167.113 616.821 10.1591 161.853 -84.4187 357.843 PRESSAVG: 293250 35.3982 43.2698 -190.594 8.49632 6.3491 36.0461 304.673 -111.987 133.712 GPRESSAVG: 293250 35.5679 38.5715 -184.54 7.60839 -1.49935 34.6656 300.985 -101.219 133.681 ENERGY: 293250 2776.5020 12103.4035 6331.8814 248.9573 -122047.3486 2060.5313 725.7551 0.0000 30879.3467 -66920.9713 300.6985 -66702.6343 -66708.4895 301.0539 285.2928 313.9539 465535.7111 58.4865 55.9166 TCL: membrane dimensions at step 42300: {16.9007486386 -15.3898001631} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4498 4525 4540 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4747 4768 4840 4846 4900 4915 4999 5101 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9882 9918 10035 10047 10062 10161 10200 10245 10293 10374 10413 10416 10578 10671 10737 10740 10788 10797 14871 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15372 15408 15492 15555 15693 15804 16086 16110 16221 18949 18952 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 20485 20863 21124 22009 23800 25804 28144 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5053 5068 5140 5200 5224 5254 5434 5632 5803 5809 5875 9906 9909 9936 9954 9972 10011 10086 10128 10188 10215 10320 10341 10350 10383 10464 10482 10560 10563 10698 10722 11127 14886 14913 14919 14931 14949 15039 15063 15066 15087 15102 15177 15249 15288 15306 15327 15363 15396 15486 15489 15513 15522 15549 15552 15570 15612 15615 15642 15711 15825 15867 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19087 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19633 19717 19759 19798 19900 19933 22231 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 32765 32894 34726 34732 36588 36657 39331 39532 39802 43252 43678 45517 TCL: Reassign waters to push at step: 42300 PRESSURE: 293300 -75.8594 348.997 -338.898 266.178 -180.837 -37.558 -339.474 -114.477 -375.897 GPRESSURE: 293300 -60.3506 411.336 -266.472 118.133 -132.957 49.375 -175.362 -175.668 -297.29 PRESSAVG: 293300 -63.749 215.178 -134.069 180.243 21.8982 86.6661 104.062 -93.3759 -33.8401 GPRESSAVG: 293300 -73.9014 216.044 -130.949 172.218 25.258 89.828 101.206 -99.2165 -29.9077 ENERGY: 293300 2780.6625 12121.8848 6362.1228 256.6118 -122257.1190 2046.8922 736.1604 0.0000 30979.5551 -66973.2295 301.6743 -66756.6131 -66754.9467 301.4642 -210.8644 -163.5326 465437.2496 -25.2303 -26.1837 PRESSURE: 293350 -47.6143 97.7308 -14.1052 113.622 -281.27 -120.456 -161.679 151.019 -20.4362 GPRESSURE: 293350 -91.9515 -58.393 -85.0674 77.0284 -129.134 -112.127 -4.1031 230.74 -57.6057 PRESSAVG: 293350 -58.688 16.2166 -138.308 -23.1305 24.2785 -21.893 -264.171 93.6568 76.4908 GPRESSAVG: 293350 -53.0518 19.4198 -143.83 -20.8159 20.7557 -40.276 -248.288 95.0154 76.8241 ENERGY: 293350 2817.7977 12049.8449 6336.7933 255.6811 -122339.1975 2147.2018 732.7061 0.0000 30970.7401 -67028.4325 301.5884 -66807.7300 -66821.8967 301.9949 -116.4400 -92.8970 464861.4888 14.0271 14.8427 TCL: membrane dimensions at step 42400: {16.8848399663 -15.386003764} TCL: Waters to push Up: 4435 4453 4474 4489 4525 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4747 4768 4840 4846 4900 4915 4999 5101 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9858 9882 9918 10014 10035 10041 10047 10062 10095 10161 10200 10245 10293 10374 10413 10416 10578 10671 10737 10740 10779 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15267 15300 15324 15372 15378 15408 15492 15555 15693 15768 15804 16086 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 19540 20485 22009 23800 25804 28144 30834 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4651 4654 4819 4855 4897 4909 4966 4996 5053 5068 5140 5200 5224 5254 5434 5608 5632 5803 5875 9906 9909 9936 10011 10086 10128 10188 10215 10320 10341 10350 10383 10455 10464 10482 10560 10563 10617 10698 10722 11127 14886 14913 14919 14931 14949 15039 15063 15066 15087 15102 15177 15249 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15570 15612 15615 15642 15711 15825 15867 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19087 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19633 19717 19759 19798 19900 19933 22231 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 32765 32894 34726 34732 36588 36657 39331 39532 39802 43252 43678 45517 TCL: Reassign waters to push at step: 42400 PRESSURE: 293400 21.227 -245.994 -151.324 -457.442 -689.732 -402.662 -382.186 -79.5626 -589.281 GPRESSURE: 293400 45.1073 -133.135 -177.743 -483.121 -628.289 -221.197 -383.135 -25.2919 -566.764 PRESSAVG: 293400 6.12242 -170.116 -45.6238 -224.872 -49.0749 -267.423 -272.054 53.3498 -118.643 GPRESSAVG: 293400 -2.33727 -182.991 -43.6328 -238.458 -38.3743 -244.609 -280.772 52.8079 -118.066 ENERGY: 293400 2866.3485 12092.1397 6344.2745 245.3544 -122352.9457 2145.1618 737.7076 0.0000 30906.2780 -67015.6811 300.9607 -66796.7672 -66803.5355 301.7509 -419.2621 -383.3154 464568.5250 -53.8652 -52.9259 PRESSURE: 293450 -146.836 -278.177 -195.924 -605.002 -154.819 167.991 -409.553 25.9245 203.187 GPRESSURE: 293450 -18.6404 -124.239 -247.709 -642.325 -321.82 145.256 -334.05 -100.302 340.152 PRESSAVG: 293450 -21.0708 57.1579 -26.2893 -232.903 -3.96635 -205.537 -247.97 -104.255 76.988 GPRESSAVG: 293450 -18.2076 68.5296 -29.2173 -226.255 -10.2516 -217.947 -254.695 -110.822 80.9552 ENERGY: 293450 2812.6609 12058.0641 6329.7179 263.5658 -122131.8156 1968.6963 727.1035 0.0000 31009.5380 -66962.4691 301.9662 -66747.5844 -66738.7336 301.1711 -32.8226 -0.1027 464842.6960 17.3170 17.4987 TCL: membrane dimensions at step 42500: {16.8739496048 -15.3660017288} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4900 4915 5101 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9882 9918 10035 10041 10047 10062 10095 10161 10200 10245 10293 10374 10413 10416 10578 10671 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 15024 15042 15054 15120 15132 15165 15267 15291 15294 15324 15408 15492 15555 15693 15768 15804 16086 16110 16242 18949 18952 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 19567 20485 21124 22009 23035 23800 25804 30729 30834 30921 30945 32708 32819 34633 34717 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4651 4654 4819 4855 4897 4909 4966 4996 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9894 9906 9909 9936 10011 10086 10128 10188 10215 10320 10341 10350 10383 10455 10482 10560 10563 10698 10722 11127 14913 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15867 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19087 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19633 19717 19759 19798 19900 19933 22231 24142 24250 24979 25423 25456 26722 27346 30792 30876 30882 32765 32894 34603 34726 34732 36588 36657 39331 39532 43252 43678 45517 TCL: Reassign waters to push at step: 42500 PRESSURE: 293500 314.517 -172.225 228.075 -256.373 -496.608 354.1 297.569 -31.569 95.9902 GPRESSURE: 293500 309.643 -197.936 151.15 -336.69 -386.519 289.315 257.566 100.227 66.111 PRESSAVG: 293500 -27.6978 -90.9938 -28.8674 -280.448 -59.1861 147.515 -74.641 -138.446 -56.8686 GPRESSAVG: 293500 -31.5758 -98.2308 -34.0545 -278.147 -60.6362 147.077 -73.4142 -132.858 -55.0968 TIMING: 293500 CPU: 1207.24, 0.0278049/step Wall: 1207.24, 0.0278049/step, 1.61037 hours remaining, 87745 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 293500 2811.2185 12155.9782 6337.6414 253.6827 -121990.7791 1835.2223 749.6994 0.0000 30838.7385 -67008.5982 300.3030 -66788.6561 -66796.5519 301.0980 -28.7001 -3.5886 464305.4021 -47.9175 -49.1029 PRESSURE: 293550 84.6855 -9.13855 -173.856 199.765 112.03 507.222 211.649 152.204 -1111.88 GPRESSURE: 293550 197.396 89.7156 -218.164 34.0318 120.517 533.549 200.328 252.094 -1097.1 PRESSAVG: 293550 62.441 -73.9743 -121.562 -13.2553 36.5049 338.253 149.226 -55.147 140.832 GPRESSAVG: 293550 65.4544 -70.5285 -121.624 -1.82911 44.0822 343.669 148.061 -44.2435 134.182 ENERGY: 293550 2806.3182 12081.3336 6322.4786 254.3315 -122033.1719 2001.7052 752.5262 0.0000 30767.5808 -67046.8979 299.6101 -66832.8740 -66820.1681 300.7999 -305.0548 -259.7296 465381.8492 79.9258 81.2396 TCL: membrane dimensions at step 42600: {16.8477178217 -15.3325928337} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4846 4900 4915 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9858 9882 9918 10035 10041 10047 10062 10095 10161 10200 10245 10293 10374 10413 10416 10578 10671 10737 10740 10788 10797 14871 14880 14889 14904 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15804 16086 16110 16221 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 19540 19567 20485 20863 21124 22009 23035 23800 25804 28144 30921 30945 32708 32819 34633 34717 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4819 4855 4897 4909 4966 4996 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 5875 9894 9906 9909 9972 10011 10086 10128 10215 10320 10341 10350 10383 10461 10464 10482 10551 10560 10563 10617 10698 10722 11127 14913 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15570 15612 15615 15642 15711 15825 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19087 19099 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19717 19759 19798 19900 19933 22231 22870 24109 24142 24250 24979 25423 25456 26722 27346 30792 30876 30882 32765 32894 34603 34726 34732 36588 36657 39331 39532 39802 43252 43678 45517 TCL: Reassign waters to push at step: 42600 PRESSURE: 293600 -72.7878 -332.544 -167.493 -86.8752 -85.0142 -114.454 22.7385 109.322 -498.016 GPRESSURE: 293600 51.8246 -263.109 -167.083 -77.449 -241.499 -191.611 64.5864 164.622 -437.98 PRESSAVG: 293600 20.9685 42.9856 -295.584 280.319 19.0983 213.969 -36.4254 86.4865 48.5427 GPRESSAVG: 293600 24.1014 51.5295 -296.368 277.998 14.65 212.21 -41.711 84.0789 46.5666 ENERGY: 293600 2823.5603 12055.7405 6306.5952 233.4149 -121737.9670 1676.1587 733.6774 0.0000 30855.2946 -67053.5254 300.4642 -66836.3548 -66836.8166 300.2234 -218.6058 -209.2180 466023.7204 29.5365 28.4393 PRESSURE: 293650 274.531 48.2202 36.7132 233.912 143.368 -436.707 -103.506 43.3371 -46.0956 GPRESSURE: 293650 238.125 -26.1291 11.7137 248.967 234.628 -377.82 -14.8865 -74.6848 -59.1606 PRESSAVG: 293650 -14.4898 -35.6112 20.0079 229.134 48.365 -458.069 64.4279 -77.2785 -27.2123 GPRESSAVG: 293650 -17.2818 -38.229 23.0939 224.223 56.9453 -456.313 72.6952 -81.5628 -29.3048 ENERGY: 293650 2751.7460 12075.3792 6344.6557 257.1708 -122008.4263 2098.2664 744.7308 0.0000 30669.4433 -67067.0341 298.6544 -66850.1120 -66849.1281 299.8342 123.9345 137.8640 465616.5124 2.2209 3.4529 TCL: membrane dimensions at step 42700: {16.8118376724 -15.3315405298} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4900 4915 4999 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10200 10245 10293 10374 10413 10575 10578 10671 10737 10740 10788 10797 14871 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19567 20485 20863 21124 22009 23800 25804 28144 30729 30834 30921 30945 32708 32819 34633 34744 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4819 4855 4897 4909 4966 5053 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 5875 9894 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10320 10341 10350 10383 10464 10482 10560 10563 10617 10698 10722 11127 14886 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15486 15489 15513 15522 15549 15570 15612 15615 15642 15711 15825 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19717 19759 19798 19900 19933 22231 22870 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 32765 32894 34603 34726 34732 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 42700 PRESSURE: 293700 408.017 -107.481 449.996 -98.3112 -396.514 -656.896 173.303 -439.919 366.663 GPRESSURE: 293700 500.048 -210.311 496.844 -134.216 -404.233 -618.483 163.772 -275.305 367.337 PRESSAVG: 293700 19.4007 -102.584 413.022 -8.51267 -63.8452 -515.555 151.221 -129.557 37.3318 GPRESSAVG: 293700 16.4632 -104.264 415.1 -5.83846 -72.7088 -510.391 159.577 -133.103 46.2636 ENERGY: 293700 2790.9156 11980.3424 6300.0184 264.7729 -122040.9984 2110.8758 723.4562 0.0000 30773.6122 -67097.0049 299.6688 -66878.5437 -66884.7486 299.8810 126.0552 154.3839 465402.8704 -2.3709 -3.3274 PRESSURE: 293750 70.2303 -189.599 53.9295 -247.458 -56.61 -44.0213 67.4347 -132.078 541.474 GPRESSURE: 293750 61.5331 -136.423 167.845 -172.455 50.9724 -116.061 -56.6568 -59.6318 525.208 PRESSAVG: 293750 -69.997 -138.042 286.172 -159.049 11.6347 -93.6836 151.871 -98.232 6.39525 GPRESSAVG: 293750 -68.5092 -141.546 272.813 -160.551 6.60369 -93.743 142.133 -86.5031 5.54274 ENERGY: 293750 2814.7193 11854.5507 6317.1350 234.3700 -122292.1903 2271.2030 728.8805 0.0000 30947.3145 -67124.0172 301.3603 -66906.9530 -66905.5646 300.8442 185.0313 212.5712 464257.8950 -17.3224 -18.7876 TCL: membrane dimensions at step 42800: {16.8122163339 -15.3190382982} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 4999 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9858 9882 9918 10035 10041 10047 10062 10095 10200 10245 10293 10332 10413 10575 10578 10671 10737 10788 10797 14871 14880 14889 14904 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15378 15408 15492 15693 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 20485 21124 22009 23035 23800 25804 30834 30921 30945 32708 32819 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4459 4522 4585 4651 4654 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5254 5434 5548 5632 5803 5809 9894 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10320 10341 10350 10383 10482 10518 10560 10563 10617 10698 10722 11127 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15486 15489 15513 15522 15549 15570 15612 15615 15642 15711 15825 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19546 19624 19717 19759 19798 19900 19933 22231 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 32765 32894 34603 34726 34732 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 42800 PRESSURE: 293800 -254.599 -11.6744 91.9224 48.3157 -231.926 565.893 292.592 196.358 183.062 GPRESSURE: 293800 -239.316 12.8094 69.6668 -37.7203 -234.793 518.923 178.383 106.447 226.916 PRESSAVG: 293800 -35.7041 -66.0491 36.7882 -108.966 -30.0975 218.587 144.62 -11.4013 26.6943 GPRESSAVG: 293800 -43.127 -65.1123 47.8317 -105.385 -15.5646 208.841 146.106 -16.4181 28.9201 ENERGY: 293800 2801.5044 12115.6530 6336.9320 258.3503 -122011.7105 1871.3485 732.3545 0.0000 30762.0898 -67133.4779 299.5566 -66915.0069 -66922.3278 299.9475 -101.1546 -82.3974 464638.8414 -13.0358 -9.9238 PRESSURE: 293850 -150.843 57.7694 -126.256 154.941 361.878 -17.6662 -154.867 -111.005 -657.307 GPRESSURE: 293850 -39.5946 -61.285 -132.64 203.599 336.519 12.4086 12.3325 -176.13 -690.179 PRESSAVG: 293850 -10.3152 -81.9146 31.9096 38.0698 -51.8144 241.227 162.857 -84.3932 -55.1908 GPRESSAVG: 293850 -4.73417 -86.6177 26.2986 39.0282 -60.7864 250.586 164.243 -87.8975 -57.7068 ENERGY: 293850 2807.6594 12054.1291 6285.4558 242.6925 -121865.1001 1745.1826 718.9361 0.0000 30907.4745 -67103.5701 300.9724 -66882.0387 -66902.4505 300.8908 -148.7574 -131.0846 464200.3837 -39.1068 -41.0758 TCL: membrane dimensions at step 42900: {16.7607275821 -15.3203496809} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4900 4915 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9849 9852 9858 9882 9918 10035 10047 10062 10095 10161 10200 10245 10293 10332 10374 10413 10671 10788 10797 10851 14871 14874 14880 14889 14904 14910 14925 14928 15042 15054 15120 15132 15165 15267 15324 15378 15408 15435 15492 15693 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 19540 19567 20485 20863 21124 22009 23035 23800 25804 27940 28144 30834 30921 30945 32708 32792 32819 34633 34717 34744 36558 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5608 5803 5809 5875 9894 9906 9909 9912 9936 9972 10011 10086 10128 10188 10320 10341 10350 10383 10455 10482 10560 10563 10584 10617 10698 10722 11127 14886 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15984 16068 16074 16083 16104 18982 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19717 19759 19798 19900 19933 22231 24142 24250 24403 24979 25423 25456 26722 27346 30792 30876 30882 32765 32894 34603 34726 34732 36567 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 42900 PRESSURE: 293900 -102.075 -28.2845 156.377 105.354 -192.205 -249.184 -25.1411 -106.741 -399.845 GPRESSURE: 293900 -134.01 162.434 7.5737 103.588 -87.7343 -144.539 93.2043 -11.5314 -382.802 PRESSAVG: 293900 -81.896 139.379 -70.9175 218.539 32.9864 -170.306 -161.85 -113.37 -47.3699 GPRESSAVG: 293900 -77.6969 149.528 -56.8772 210.105 34.0615 -178.39 -164.468 -102.418 -47.2801 ENERGY: 293900 2761.6766 11921.8417 6290.2291 246.9986 -121784.6113 1765.9490 723.1201 0.0000 31013.4701 -67061.3260 302.0045 -66843.2305 -66852.2344 300.5576 -231.3752 -201.5155 464265.7239 -32.0932 -30.3052 PRESSURE: 293950 170.742 312.865 -69.0634 425.111 286.481 -326.366 -377.804 -198.113 -439.388 GPRESSURE: 293950 115.121 112.24 -78.0631 311.81 348.589 -290.426 -332.704 -325.552 -359.481 PRESSAVG: 293950 26.8058 2.32548 -94.8617 150.482 111.096 -297.227 -290.039 -142.278 -2.63535 GPRESSAVG: 293950 21.2228 8.3473 -99.933 156.018 110.625 -301.53 -292.187 -155.447 3.38405 ENERGY: 293950 2769.1961 11923.7773 6250.5625 234.3711 -121988.1488 1987.0903 745.2124 0.0000 30744.5393 -67333.3997 299.3857 -67119.8796 -67110.8603 300.3153 5.9450 34.7428 463877.6662 45.0888 45.0773 TCL: membrane dimensions at step 43000: {16.7739187977 -15.3256274068} TCL: Waters to push Up: 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4900 4915 5101 5275 5284 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9849 9852 9858 9882 9918 10035 10047 10062 10095 10200 10245 10293 10374 10413 10416 10578 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15378 15408 15435 15492 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 19540 20485 21124 22009 23035 23800 25804 28144 30783 30834 30921 30945 32708 32792 32819 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4807 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9894 9906 9909 9912 9936 9972 10011 10086 10188 10320 10341 10350 10383 10461 10482 10560 10584 10617 10698 10722 11127 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15984 16068 16074 16083 16104 18982 19030 19048 19060 19087 19099 19141 19147 19165 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19534 19537 19546 19597 19624 19717 19759 19798 19900 19933 22231 24109 24142 24250 24403 24979 25423 25456 26722 27346 30792 30876 30882 32765 32894 34603 34726 34732 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 43000 WRITING COORDINATES TO DCD FILE AT STEP 294000 WRITING COORDINATES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 294000 573.947 -173.806 316.293 9.83953 -262.219 61.5017 -27.5815 -108.734 417.419 GPRESSURE: 294000 639.271 -87.5848 347.295 41.3488 -211.019 20.5873 39.0075 -165.37 362.69 PRESSAVG: 294000 27.6444 -72.537 154.926 106.721 33.6125 -206.552 -169.405 -184.884 32.1155 GPRESSAVG: 294000 28.7222 -76.1583 156.985 98.3486 39.2456 -201.11 -173.366 -185.422 25.4286 TIMING: 294000 CPU: 1221.2, 0.0279214/step Wall: 1221.2, 0.0279214/step, 1.61324 hours remaining, 87970 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 294000 2708.7367 12003.5627 6344.2483 226.7412 -122095.8817 1932.1224 747.4286 0.0000 30727.3210 -67405.7208 299.2181 -67190.3572 -67193.5625 299.4678 243.0488 263.6472 464556.0562 31.1241 31.1321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 294000 PRESSURE: 294050 225.239 -209.353 330.517 -123.829 -449.152 279.151 244.075 58.4891 -438.748 GPRESSURE: 294050 248.724 -233.773 223.071 -35.5765 -531.121 295.27 227.649 86.0994 -289.311 PRESSAVG: 294050 72.4304 -180.32 279.288 -53.4396 40.8135 166.77 51.2184 -51.2222 -121.599 GPRESSAVG: 294050 68.8716 -191.174 278.223 -46.8385 37.3981 168.126 63.1423 -45.4129 -117.729 ENERGY: 294050 2729.4675 11943.8892 6303.8564 230.8826 -122065.3377 2009.5641 731.4174 0.0000 30611.5926 -67504.6678 298.0911 -67294.7560 -67280.6972 298.9211 -220.8870 -190.5695 464393.3002 -2.7850 -3.8198 TCL: membrane dimensions at step 43100: {16.822636306 -15.2943660426} TCL: Waters to push Up: 4453 4465 4474 4489 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10200 10245 10293 10374 10413 10416 10575 10578 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 14979 15024 15042 15054 15120 15132 15165 15267 15300 15324 15378 15408 15435 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 20485 20863 22009 23035 23800 25804 28144 30783 30834 30921 30945 32708 32819 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4807 4819 4855 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5803 9855 9894 9906 9909 9912 9936 9972 10011 10086 10128 10188 10320 10341 10350 10383 10482 10560 10584 10617 10698 10722 11127 14913 14931 14949 15039 15063 15066 15087 15102 15177 15249 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15984 16068 16074 16083 16104 18982 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19633 19717 19759 19798 19900 19933 22231 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 32738 32765 32894 34603 34726 34732 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 43100 PRESSURE: 294100 20.0958 467.643 -3.24381 560.047 2.50939 113.301 99.7982 -97.6532 -2.163 GPRESSURE: 294100 6.51273 341.535 81.0565 410.548 -14.2197 133.311 58.5884 -118.276 196.648 PRESSAVG: 294100 -34.7217 11.6972 155.239 57.6342 59.5189 228.338 169.407 47.5012 72.5589 GPRESSAVG: 294100 -32.8189 6.07707 151.071 71.9002 53.2527 232.439 163.267 43.2474 75.0174 ENERGY: 294100 2768.8063 11800.5074 6342.0427 258.3336 -121950.1194 1832.9978 744.3228 0.0000 30642.7844 -67560.3245 298.3948 -67346.1778 -67350.0677 298.2271 6.8141 62.9804 464440.5962 32.4521 31.8171 PRESSURE: 294150 39.7529 49.0251 -542.236 321.977 1.83521 224.466 -266.108 167.724 186.252 GPRESSURE: 294150 113.961 -88.1878 -469.55 409.097 88.7236 218.866 -287.956 111.152 129.682 PRESSAVG: 294150 -7.34971 39.4982 92.8276 247.756 -33.2578 146.138 283.267 14.0671 -63.4462 GPRESSAVG: 294150 -8.20311 36.9102 94.7418 244.791 -37.5228 139.278 284.85 20.4356 -62.1935 ENERGY: 294150 2803.0109 11843.7917 6306.3719 244.9378 -122271.4416 2150.5154 721.3432 0.0000 30706.6016 -67494.8690 299.0163 -67284.2364 -67272.7474 298.1413 75.9466 110.7887 465443.8210 -34.6846 -35.9731 TCL: membrane dimensions at step 43200: {16.8398661196 -15.3076516154} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10200 10245 10293 10374 10413 10416 10575 10578 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15042 15054 15120 15132 15165 15267 15300 15324 15378 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 19567 20485 20863 21124 22009 23035 23800 25804 27940 28144 30783 30834 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 45706 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4591 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9855 9894 9906 9909 9912 9936 9972 10011 10086 10128 10188 10320 10341 10350 10383 10461 10482 10560 10563 10617 10698 10722 11127 14913 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15984 16068 16074 16083 16104 18982 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19402 19411 19477 19519 19531 19534 19537 19546 19624 19717 19759 19798 19900 19933 22231 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 30897 32765 34726 34732 36588 36657 39331 39532 39802 40048 43252 43678 TCL: Reassign waters to push at step: 43200 PRESSURE: 294200 -85.0079 84.4408 -39.9257 15.4911 292.467 -171.869 218.285 -320.132 522.033 GPRESSURE: 294200 -25.448 95.6737 -79.2793 -49.6891 258.428 -134.223 76.8153 -459.011 559.313 PRESSAVG: 294200 -98.0076 140.422 -97.7187 200.823 15.026 -30.4284 134.306 -106.512 55.0054 GPRESSAVG: 294200 -96.3666 149.017 -99.0446 190.793 17.6013 -16.2448 133.087 -116.993 51.3655 ENERGY: 294200 2799.6935 11896.8296 6306.2305 254.1368 -122114.7912 1951.1158 735.4561 0.0000 30768.5111 -67402.8178 299.6192 -67187.5117 -67195.0377 298.8884 243.1640 264.0976 464925.7589 -9.3254 -9.1333 PRESSURE: 294250 -301.537 -26.7011 -18.0094 -68.1665 -334.195 32.1899 47.5434 -133.098 24.0674 GPRESSURE: 294250 -122.899 37.9341 -19.9581 -145.972 -477.622 -36.2681 52.0772 -118.111 87.1559 PRESSAVG: 294250 8.45181 1.10004 -183.447 -63.3022 82.1799 -83.9905 36.9055 -285.725 -4.76139 GPRESSAVG: 294250 3.23668 -2.3241 -174.976 -61.8646 77.9523 -92.547 30.7836 -293.998 0.444669 ENERGY: 294250 2794.7850 11969.4936 6338.8928 250.2090 -121868.9069 1768.7967 737.5163 0.0000 30604.0008 -67405.2127 298.0172 -67191.6601 -67194.5372 298.1973 -203.8881 -171.1215 465351.2637 28.6234 27.2112 TCL: membrane dimensions at step 43300: {16.8308929503 -15.2879308438} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10200 10245 10293 10413 10578 10671 10737 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15042 15054 15120 15132 15165 15267 15300 15324 15378 15408 15435 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19567 20485 20863 22009 22786 23035 23800 25804 27940 28144 30783 30834 30921 30945 32708 32819 34633 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4807 4819 4855 4897 4909 4921 4966 4996 5053 5068 5140 5200 5224 5254 5434 5548 5803 5809 9894 9906 9909 9912 9936 9972 10011 10086 10128 10341 10350 10383 10461 10464 10482 10560 10563 10617 10698 10722 14913 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19402 19411 19477 19519 19531 19537 19624 19717 19759 19798 19900 19933 22231 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 32765 34726 34732 36567 36588 36657 39331 39532 39802 40048 43678 TCL: Reassign waters to push at step: 43300 PRESSURE: 294300 152.265 153.224 408.848 80.7453 -231.628 -224.037 264.652 17.0801 552.117 GPRESSURE: 294300 63.0761 129.152 333.274 52.1327 -10.312 -118.491 202.43 -122.978 495.2 PRESSAVG: 294300 17.6152 -1.49125 -61.6605 -121.669 -42.2432 163.153 -98.3009 166.548 -90.6212 GPRESSAVG: 294300 25.7009 -1.3951 -66.5046 -124.331 -34.3874 166.534 -96.2146 159.406 -97.1559 ENERGY: 294300 2787.1140 11958.3225 6289.4929 235.8452 -122169.8697 2006.5106 712.8833 0.0000 30725.8425 -67453.8588 299.2037 -67242.5662 -67234.5623 298.2357 157.5846 182.6547 464454.0696 -38.4164 -35.2808 PRESSURE: 294350 -76.9012 201.865 -160.001 218.716 19.8022 -404.415 -233.023 -39.5636 130.726 GPRESSURE: 294350 33.6442 252.306 -249.61 205.923 -49.3219 -312.501 -138.592 -85.2082 156.926 PRESSAVG: 294350 -106.159 70.3079 177.457 61.1474 -72.0295 -339.142 -38.7336 14.5369 10.2236 GPRESSAVG: 294350 -110.149 79.7014 180.993 63.7367 -69.3696 -338.568 -47.6258 10.3011 6.18159 ENERGY: 294350 2801.2205 11886.8857 6290.7907 250.8291 -122621.7381 2388.5668 746.9726 0.0000 30739.5181 -67516.9545 299.3368 -67305.7056 -67298.7131 299.0156 24.5422 47.0829 465100.7661 -55.9885 -57.7790 TCL: membrane dimensions at step 43400: {16.8631428932 -15.268375386} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 5101 5275 5284 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9858 9882 9918 10035 10041 10047 10062 10095 10200 10242 10245 10293 10413 10416 10578 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15267 15300 15324 15378 15408 15492 15555 15693 15768 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20485 20863 21124 22009 23035 23800 25804 28144 30783 30834 30921 30945 32708 32819 34633 34717 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5632 5803 5875 9894 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10341 10350 10383 10461 10464 10482 10560 10563 10617 10698 10722 10977 11127 14886 14913 14919 14931 14949 15039 15063 15066 15087 15177 15249 15288 15306 15327 15396 15438 15486 15489 15513 15522 15549 15612 15615 15642 15825 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19099 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19624 19633 19717 19759 19798 19900 19933 22231 24142 24250 24403 24979 25423 25456 26293 26722 27346 30792 30876 30882 30897 32738 32765 34726 34732 36567 36588 36657 39331 39532 40048 43252 43678 TCL: Reassign waters to push at step: 43400 PRESSURE: 294400 -414.454 67.9984 54.1226 169.57 36.4575 239.714 196.827 149.749 208.596 GPRESSURE: 294400 -451.686 56.9421 130.852 201.593 2.66271 265.753 238.869 180.44 388.732 PRESSAVG: 294400 -19.8573 88.0558 -2.24361 125.016 -41.0266 -98.7555 60.9609 68.5375 75.2764 GPRESSAVG: 294400 -17.1903 81.6774 -15.2063 123.471 -48.6051 -102.275 68.0489 79.1294 78.6059 ENERGY: 294400 2741.3542 11955.8770 6268.8802 235.8148 -122300.6023 1993.9165 729.4111 0.0000 30790.8961 -67584.4523 299.8371 -67370.8465 -67374.4471 299.1757 -56.4669 -20.0973 465534.1140 4.7975 4.2702 PRESSURE: 294450 -5.88934 -247.845 200.897 -169.87 287.043 768.076 179.712 219.426 433.522 GPRESSURE: 294450 13.6033 -241.546 240.507 -163.908 290.312 705.908 200.497 55.8464 423.374 PRESSAVG: 294450 54.0118 -5.03466 -24.3682 110.038 66.8471 344.451 79.3621 35.9024 -40.713 GPRESSAVG: 294450 45.2379 6.3848 -21.2078 120.82 78.6865 350.772 82.3694 24.8761 -41.6315 ENERGY: 294450 2752.5678 12064.2755 6239.2280 270.0266 -122661.1645 2235.6426 722.8508 0.0000 30738.7130 -67637.8602 299.3290 -67425.8592 -67422.3006 298.6521 238.2249 242.4298 465478.9678 26.7153 27.4310 TCL: membrane dimensions at step 43500: {16.8958337151 -15.2780008549} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 5101 5275 5284 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9858 9882 9918 10035 10041 10047 10062 10095 10200 10224 10245 10413 10416 10575 10578 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15024 15042 15054 15120 15132 15165 15267 15300 15324 15378 15408 15492 15693 15768 15804 16086 16110 16242 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 19567 20485 20863 21124 22009 23035 23800 25804 27940 28144 30783 30834 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 9906 9909 9912 9936 9972 10011 10053 10086 10128 10188 10215 10341 10350 10383 10461 10464 10482 10560 10563 10617 10698 10722 11127 14886 14913 14919 14931 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15327 15363 15438 15486 15489 15513 15522 15549 15612 15615 15642 15825 15849 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19099 19141 19147 19177 19183 19234 19276 19291 19333 19357 19402 19411 19477 19519 19531 19537 19546 19597 19624 19633 19717 19759 19798 19840 19900 19933 22231 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 30897 32738 32765 34726 34732 36567 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 43500 PRESSURE: 294500 109.081 68.0983 322.128 2.23346 -256.158 337.611 315.423 -305.067 116.095 GPRESSURE: 294500 76.4348 50.0449 460.715 141.929 -225.11 449.129 189.474 -422.156 214.059 PRESSAVG: 294500 76.0708 64.8307 139.792 64.1565 30.1113 522.481 143.51 -115.2 -58.4215 GPRESSAVG: 294500 72.7661 62.2501 148.224 63.8488 28.1099 535.978 133.563 -115.811 -53.058 TIMING: 294500 CPU: 1235.12, 0.0278385/step Wall: 1235.12, 0.0278385/step, 1.60458 hours remaining, 87732 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 294500 2764.5723 11862.6302 6264.8009 254.8536 -122202.5632 1984.3988 719.2599 0.0000 30710.4393 -67641.6083 299.0537 -67425.5789 -67439.9502 298.8365 -10.3274 21.7944 465663.5829 15.9202 15.9393 PRESSURE: 294550 451.085 -49.7067 445.583 -47.3389 3.7228 238.498 238.516 46.4124 36.4007 GPRESSURE: 294550 429.225 -112.245 449.604 -122.7 30.5643 179.561 339.971 54.7124 144.388 PRESSAVG: 294550 34.6345 -167.914 175.978 -186.694 -83.6928 165.645 99.1943 -263.451 30.9209 GPRESSAVG: 294550 45.337 -170.39 162.616 -185.966 -88.9146 154.459 117.742 -255.724 27.6764 ENERGY: 294550 2762.3435 11955.4685 6263.2659 274.6919 -122189.0645 1984.2953 730.2239 0.0000 30506.9681 -67711.8074 297.0723 -67497.9260 -67502.0271 298.3743 163.7362 201.3926 465373.5094 -6.0458 -5.3004 TCL: membrane dimensions at step 43600: {16.9202960097 -15.2729496522} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 5101 5275 5284 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9882 9918 10035 10047 10062 10095 10161 10200 10242 10245 10413 10416 10542 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15408 15492 15555 15693 15768 15804 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19525 20485 21124 22009 22786 23035 23800 25804 27940 28144 30783 30834 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4807 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 9906 9909 9912 9936 10011 10086 10128 10215 10341 10350 10383 10455 10461 10464 10482 10560 10563 10617 10698 10722 10920 11127 14886 14913 14919 14931 14949 15039 15063 15066 15078 15102 15177 15249 15282 15288 15306 15486 15489 15513 15522 15549 15612 15615 15642 15825 15849 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19402 19411 19477 19519 19531 19537 19546 19624 19633 19717 19759 19798 19840 19900 19933 22231 24142 24250 24979 25330 25423 25456 26293 26722 27346 30792 30876 30882 32738 32765 34726 34732 36567 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 43600 PRESSURE: 294600 -83.5829 -287.631 -165.87 -116.412 -236.052 -319.304 -419.847 -63.3134 -26.058 GPRESSURE: 294600 -98.1765 -210.23 27.9628 -47.672 -243.452 -171.482 -536.893 -44.5609 37.6558 PRESSAVG: 294600 87.9315 -22.2123 187.121 63.0298 -16.0544 -74.7943 -80.1556 -42.5147 -30.96 GPRESSAVG: 294600 82.9995 -18.2818 198.998 53.2526 -15.1645 -71.6886 -92.4752 -35.7262 -29.5389 ENERGY: 294600 2775.5676 11869.2651 6279.0693 247.8051 -122317.8461 2045.3340 734.3490 0.0000 30613.4010 -67753.0548 298.1087 -67542.9311 -67532.8632 297.7400 -115.2310 -101.3241 464962.9310 13.6391 12.7653 PRESSURE: 294650 174.865 192.771 -100.435 447.047 -303.631 -148.847 -220.103 134.497 -450.971 GPRESSURE: 294650 264.019 145 -182.813 364.616 -366.342 -260.787 -139.386 32.8485 -413.062 PRESSAVG: 294650 -56.7388 -180.55 95.3078 -17.9176 -93.7216 -133.983 -64.2072 189.665 -21.118 GPRESSAVG: 294650 -48.9042 -171.026 92.0663 -7.39903 -99.4843 -131.689 -64.0687 179.782 -26.7428 ENERGY: 294650 2846.7105 12093.5923 6249.6216 247.1663 -122407.4648 2002.3442 739.5489 0.0000 30426.7197 -67801.7613 296.2908 -67585.9905 -67595.1909 298.3870 -193.2458 -171.7953 465273.3099 -57.1928 -58.3771 TCL: membrane dimensions at step 43700: {16.9444446219 -15.3137707912} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 5275 5284 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9882 9918 10035 10041 10047 10062 10095 10200 10242 10245 10413 10416 10542 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15372 15378 15408 15435 15492 15555 15693 15804 16086 16110 16242 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 20485 21124 22009 23035 23800 25804 27940 28144 30729 30783 30834 30921 30945 32708 32819 34633 34717 34744 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4807 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5803 5875 9906 9909 9912 9936 9972 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10617 10698 10722 14886 14913 14919 14931 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15327 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15984 16068 16074 16083 16104 18958 18982 19000 19030 19048 19060 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19402 19411 19477 19519 19531 19537 19597 19624 19633 19717 19759 19798 19840 19900 19933 20659 22231 22870 24109 24142 24250 24403 24979 25423 25456 26293 26722 27346 30792 30876 30882 30897 32738 32765 34726 34732 36567 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 43700 PRESSURE: 294700 -180.491 -206.948 -152.975 84.7987 198.19 5.31574 86.5736 -109.513 95.8997 GPRESSURE: 294700 -238.586 -232.776 -37.3082 51.0688 265.464 88.8722 78.0213 -165.108 149.449 PRESSAVG: 294700 -58.5929 -84.7022 -69.2921 215.998 20.3119 -51.6315 15.2531 89.0273 -20.4606 GPRESSAVG: 294700 -67.9664 -96.4681 -72.6321 203.407 26.6094 -53.0532 11.3426 88.8354 -20.7166 ENERGY: 294700 2836.0520 11972.1262 6282.0987 245.2329 -122445.6385 2071.5258 705.6670 0.0000 30414.9487 -67917.9873 296.1762 -67703.0363 -67708.6237 297.7997 37.8662 58.7755 464381.0103 -19.5805 -20.6912 PRESSURE: 294750 327.923 -97.9444 -30.3344 -157.692 -260.372 494.523 127.052 -29.2713 -307.947 GPRESSURE: 294750 289.352 -50.3395 -58.3195 -134.252 -158.94 605.017 130.079 -116.219 -285.847 PRESSAVG: 294750 85.2808 -66.0622 -61.9431 20.2535 2.34816 312.007 95.3586 28.7645 26.8355 GPRESSAVG: 294750 88.1793 -57.0686 -69.4253 26.8812 -3.8919 320.281 103.697 25.7446 35.346 ENERGY: 294750 2728.9015 11789.3874 6231.4383 244.3480 -122299.1706 1878.9488 723.7765 0.0000 30716.6060 -67985.7641 299.1137 -67776.6428 -67760.8431 298.1415 -80.1321 -51.8116 465025.9955 38.1548 39.8778 TCL: membrane dimensions at step 43800: {16.9341915909 -15.3215066084} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 4999 5275 5284 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9882 9918 10035 10041 10047 10062 10095 10200 10242 10245 10413 10416 10542 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15267 15378 15408 15435 15492 15555 15693 15768 15804 16086 16110 16242 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19567 20485 21124 22009 23035 23800 25804 27940 28144 30729 30783 30834 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4807 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5803 5875 9906 9909 9912 9936 10011 10086 10188 10215 10320 10341 10350 10383 10461 10482 10518 10560 10563 10617 10698 10722 10920 11127 14886 14919 14931 14949 15039 15063 15066 15078 15087 15102 15177 15249 15282 15288 15306 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19546 19597 19624 19633 19717 19759 19798 19840 19900 19933 22231 24109 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 30897 32738 32765 34726 34732 36567 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 43800 PRESSURE: 294800 688.929 -124.231 310.791 -238.697 340.234 -7.08872 259.852 -345.074 488.353 GPRESSURE: 294800 761.379 32.4194 364.396 -318.249 338.567 14.4677 296.757 -374.511 464.924 PRESSAVG: 294800 -77.769 -104.892 57.9537 -210.575 -58.3084 74.8584 162.313 -451.605 -24.3297 GPRESSAVG: 294800 -77.0113 -110.488 67.1555 -212.356 -55.7459 58.5415 159.171 -440.939 -31.2492 ENERGY: 294800 2800.8618 11897.5095 6256.0232 235.5557 -122747.3883 2309.2408 721.8984 0.0000 30482.8037 -68043.4952 296.8370 -67832.5285 -67824.7739 297.1568 505.8388 521.6233 464107.5558 -53.4690 -54.6688 PRESSURE: 294850 -33.7499 -90.806 37.422 -85.7669 -343.168 -190.467 25.0014 -130.214 15.3588 GPRESSURE: 294850 -26.1008 -111.896 77.9836 -38.1381 -200.448 -104.752 -32.6075 22.3809 -39.2921 PRESSAVG: 294850 39.1368 -130.825 217.42 -212.363 -52.2447 -91.7027 134.742 -222.093 72.3116 GPRESSAVG: 294850 37.5125 -134.639 217.588 -208.25 -57.6606 -87.4844 134.716 -221.316 81.7136 ENERGY: 294850 2691.7122 12010.6777 6276.9843 245.7839 -122292.0106 1870.5234 707.1282 0.0000 30590.7942 -67898.4068 297.8886 -67688.0645 -67681.5815 297.3532 -120.5198 -88.6135 465084.2531 19.7345 20.5218 TCL: membrane dimensions at step 43900: {16.9621793199 -15.3986955312} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 5020 5101 5275 5284 5422 5503 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9882 9918 10035 10041 10047 10062 10095 10200 10242 10245 10389 10413 10416 10542 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15042 15054 15120 15132 15165 15225 15267 15324 15372 15378 15408 15435 15492 15693 15804 15828 16086 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19567 20485 21124 23035 23800 25804 28144 30729 30783 30834 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4459 4522 4552 4585 4651 4654 4777 4807 4855 4897 4909 4921 4966 5068 5140 5200 5254 5434 5548 5803 9906 9909 9912 9936 9972 10011 10086 10188 10215 10320 10341 10350 10383 10461 10482 10518 10560 10563 10617 10698 10722 14886 14913 14919 14931 14949 15039 15063 15066 15087 15102 15177 15186 15249 15282 15288 15306 15420 15438 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19546 19624 19717 19759 19798 19840 19900 19933 22231 24109 24142 24250 24979 25330 25423 25456 26293 26722 27346 30792 30876 30882 30897 32738 32765 34726 34732 36567 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 43900 PRESSURE: 294900 -395.821 134.118 -33.5707 179.386 -540.137 -188.934 -129.435 -4.24581 -46.4326 GPRESSURE: 294900 -436.397 -8.80773 -9.66754 118.498 -546.365 -196.934 -112.729 34.5768 10.9765 PRESSAVG: 294900 1.37358 13.9306 27.3215 40.3168 7.31441 20.4071 -52.7239 165.548 -47.1218 GPRESSAVG: 294900 1.27293 17.4901 20.7994 34.3498 10.034 23.0108 -47.9145 165.101 -50.9496 ENERGY: 294900 2788.0317 12047.3499 6301.7523 258.3379 -122093.3881 1752.6727 727.6887 0.0000 30573.8755 -67643.6794 297.7238 -67428.4628 -67435.7045 298.5977 -327.4637 -323.9282 465263.8316 -12.8113 -13.2142 PRESSURE: 294950 -414.366 217.134 90.0334 232.963 -245.111 122.027 124.333 289.473 202.212 GPRESSURE: 294950 -369.125 209.894 188.542 302.76 -308.34 75.0814 64.5234 216.386 294.25 PRESSAVG: 294950 -61.9441 66.5717 -80.2856 83.6001 -23.5975 -150.398 -64.6732 47.1622 116.728 GPRESSAVG: 294950 -61.1711 61.2111 -90.6246 87.3583 -27.2078 -149.448 -74.7121 45.0625 115.554 ENERGY: 294950 2801.1028 12037.1993 6278.8385 261.3745 -122361.7512 1906.0533 709.5336 0.0000 30632.3221 -67735.3272 298.2930 -67520.0866 -67526.1503 298.3436 -152.4218 -127.7386 465496.2641 10.3955 9.0585 TCL: membrane dimensions at step 44000: {16.9770185986 -15.4032348635} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 4999 5101 5275 5284 5287 5407 5422 5533 5737 5740 5800 5827 5905 6031 6061 9849 9852 9882 9918 10035 10041 10047 10062 10200 10224 10242 10245 10293 10416 10671 10737 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15372 15378 15408 15435 15492 15693 15804 15828 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20485 21124 23035 23800 25804 27940 28144 30729 30783 30834 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5803 9855 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10320 10341 10350 10383 10455 10482 10560 10563 10617 10698 10722 10920 14886 14913 14919 14931 14949 15039 15063 15066 15087 15177 15249 15282 15288 15306 15363 15396 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15849 15984 16068 16074 16083 16104 18958 18982 19000 19030 19048 19060 19084 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19546 19624 19633 19714 19717 19759 19798 19840 19900 19933 22231 24109 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 32738 32765 34726 34732 36567 36588 36657 39331 39532 39802 43678 TCL: Reassign waters to push at step: 44000 WRITING COORDINATES TO DCD FILE AT STEP 295000 WRITING COORDINATES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 295000 154.469 -181.673 104.72 -223.921 61.4441 799.989 112.551 680.383 508.091 GPRESSURE: 295000 206.294 -90.0026 96.0804 -170.054 33.0882 696.793 102.555 729.219 582.675 PRESSAVG: 295000 -59.8817 90.2102 -49.6917 51.1074 -84.6176 162.209 -13.3794 208.982 -70.6521 GPRESSAVG: 295000 -60.9466 88.0764 -47.4715 59.4542 -79.894 160.766 -13.8253 207.046 -70.5664 TIMING: 295000 CPU: 1249.1, 0.0279615/step Wall: 1249.1, 0.0279615/step, 1.60779 hours remaining, 87978 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 295000 2807.9526 11993.2119 6266.2631 240.3424 -122695.4749 2352.9463 727.7346 0.0000 30492.1167 -67814.9074 296.9277 -67603.1509 -67594.4626 298.2029 241.3347 274.0190 465061.8187 -71.7171 -70.4690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 PRESSURE: 295050 -460.738 -108.837 77.9218 -210.758 -166.425 285.427 238.174 75.5094 -63.3239 GPRESSURE: 295050 -369.818 -102.935 48.2425 -116.952 -178.267 179.228 477.941 179.175 -46.3276 PRESSAVG: 295050 12.7239 111.904 17.0837 56.3033 88.6836 394.355 78.0126 175.904 80.753 GPRESSAVG: 295050 14.3287 125.174 24.4197 52.146 84.0064 401.662 82.4764 168.352 84.2174 ENERGY: 295050 2765.2269 11957.7278 6271.5078 245.1178 -122193.7286 1736.8259 722.5475 0.0000 30677.8984 -67816.8766 298.7368 -67602.5556 -67605.5755 298.4643 -230.1621 -198.1374 466040.9297 60.7201 60.8508 TCL: membrane dimensions at step 44100: {16.9887900615 -15.4001810251} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 5020 5041 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9852 9882 9918 10035 10041 10047 10062 10200 10224 10242 10245 10389 10413 10416 10575 10671 10737 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15225 15267 15324 15378 15408 15435 15492 15693 15768 15804 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20485 22009 23035 23800 25804 28144 30729 30783 30834 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5803 5875 9855 9906 9909 9912 9936 9972 10011 10086 10128 10215 10320 10341 10350 10383 10461 10482 10560 10584 10617 10698 10722 10920 14886 14919 14931 14949 15003 15039 15063 15066 15078 15177 15249 15282 15288 15306 15327 15363 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19087 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19546 19624 19633 19714 19717 19759 19798 19840 19900 19933 20659 22231 24109 24142 24250 24979 25330 25423 25456 26293 26722 27346 28240 30792 30876 30882 30897 32765 34603 34726 34732 36567 36588 36657 36723 39331 39532 40048 43678 TCL: Reassign waters to push at step: 44100 PRESSURE: 295100 -94.2836 352.929 57.1369 382.055 148.75 -251.065 126.937 -276.394 -148.135 GPRESSURE: 295100 25.5263 210.778 20.5083 279.53 146.345 -214.485 122.763 -276.943 -146.817 PRESSAVG: 295100 -145.062 -51.9777 58.2338 -84.9414 26.5519 -66.8738 195.057 -205.847 14.0854 GPRESSAVG: 295100 -144.562 -54.3382 63.2052 -99.2526 18.1744 -72.5085 192.892 -192.617 17.7302 ENERGY: 295100 2766.4545 11881.0268 6221.3268 243.6004 -122331.5898 2031.4380 702.9896 0.0000 30636.9895 -67847.7643 298.3384 -67635.4346 -67632.4571 297.7053 -31.2228 8.3512 465280.7331 -34.8084 -36.2191 PRESSURE: 295150 -184.121 -127.066 -71.274 -37.9479 -114.475 -259.715 -67.4728 -172.674 -305.926 GPRESSURE: 295150 -121.569 -116.794 -47.7647 107.686 -111.247 -305.588 -155.87 -85.1225 -303.369 PRESSAVG: 295150 -31.1068 14.1813 -76.718 53.6426 -19.3315 -190.632 -88.3762 -145.023 0.470537 GPRESSAVG: 295150 -29.8155 13.7766 -76.9733 68.291 -18.9781 -186.536 -94.9277 -158.372 3.4566 ENERGY: 295150 2721.3555 11903.2858 6266.0110 258.2128 -122257.5235 1858.7387 710.4416 0.0000 30702.0395 -67837.4386 298.9719 -67626.5921 -67617.7576 298.0502 -201.5075 -178.7285 465529.1671 -16.6559 -15.1123 TCL: membrane dimensions at step 44200: {16.9696042513 -15.4015390629} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4768 4840 4846 4900 4915 5020 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9882 9888 9918 10035 10041 10047 10062 10095 10200 10245 10413 10416 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15372 15378 15408 15435 15492 15693 15768 15804 16086 16110 16242 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 21124 22009 23035 23800 25804 27940 28144 30729 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 5875 9861 9906 9909 9912 9936 9972 10011 10071 10086 10128 10188 10320 10341 10350 10383 10461 10482 10518 10560 10563 10617 10698 10722 10920 14886 14913 14919 14931 14949 15003 15039 15063 15066 15078 15093 15102 15177 15249 15282 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15984 16068 16074 16083 16104 18958 18982 19000 19030 19048 19060 19084 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19546 19594 19624 19633 19714 19717 19759 19798 19840 19900 19933 22231 24109 24142 24250 24403 24979 25330 25423 25456 26293 26722 27346 28240 30792 30876 30882 30897 32738 32765 34726 34732 36567 36588 36657 39331 39532 39802 40048 43252 43678 TCL: Reassign waters to push at step: 44200 PRESSURE: 295200 85.0366 -75.9161 -247.706 -71.1097 -270.195 -257.225 -421.893 179.782 297.187 GPRESSURE: 295200 45.605 -57.9053 -110.187 -94.2976 -238.773 -205.984 -360.84 179.457 370.559 PRESSAVG: 295200 58.3839 -32.709 -149.619 -1.46153 -50.6749 -154.929 -227.367 116.112 -161.778 GPRESSAVG: 295200 54.0471 -35.4162 -147.792 -2.95772 -44.7894 -161.069 -214.094 121.567 -161.644 ENERGY: 295200 2738.8077 11880.7180 6267.7005 248.0396 -122481.6629 2258.2533 713.8400 0.0000 30718.6626 -67655.6414 299.1337 -67443.4263 -67438.6957 298.3462 37.3429 59.1302 464832.5959 -51.3562 -50.7953 PRESSURE: 295250 146.353 300.044 -99.331 232.003 -213.23 -456.707 -422.677 -27.2862 614.965 GPRESSURE: 295250 200.625 230.758 -83.3559 302.878 -201.735 -563.611 -389.785 17.9007 664.499 PRESSAVG: 295250 29.6957 -62.0234 68.652 -27.0818 92.0194 -285.664 -261.658 208.097 22.9132 GPRESSAVG: 295250 28.6686 -67.9493 65.0215 -32.829 96.2261 -270.403 -258.613 203.297 17.5566 ENERGY: 295250 2782.5958 11969.2659 6305.0234 250.8217 -122186.2028 1941.5768 710.1140 0.0000 30546.6604 -67680.1448 297.4588 -67466.1360 -67470.1432 298.4776 182.6963 221.1298 464979.6247 48.2095 47.4837 TCL: membrane dimensions at step 44300: {16.912239904 -15.3769360127} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4663 4687 4768 4840 4846 4900 4915 5101 5233 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9882 9918 10035 10041 10047 10062 10095 10200 10224 10245 10389 10413 10416 10578 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15225 15267 15324 15372 15378 15408 15435 15492 15693 15768 15804 16086 16110 16242 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20485 21124 22009 23035 23800 25804 28144 30783 30834 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 5875 9906 9909 9912 9936 9954 9972 10011 10032 10086 10128 10188 10215 10320 10341 10350 10383 10461 10482 10518 10560 10563 10584 10617 10698 10722 10920 11127 14886 14913 14919 14931 14949 15039 15063 15066 15102 15177 15186 15249 15282 15288 15306 15327 15396 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15867 15984 16068 16074 16083 16104 18958 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19594 19624 19633 19714 19717 19759 19798 19840 19900 19933 20683 22231 24109 24142 24250 24979 25330 25423 25456 26293 26722 27346 28240 30792 30876 30882 30897 32765 34726 34732 34741 36567 36588 36657 39331 39532 39802 40048 43252 43678 TCL: Reassign waters to push at step: 44300 PRESSURE: 295300 -410.684 45.6655 22.0628 -279.59 44.7474 147.042 -99.0585 145.074 -23.5663 GPRESSURE: 295300 -343.88 -4.66156 11.6558 -145.042 18.9518 119.831 -67.5192 -26.4976 28.482 PRESSAVG: 295300 86.4263 131.015 58.4272 -66.7238 -139.813 -35.2586 -164.117 207.108 -0.314845 GPRESSAVG: 295300 84.4654 132.22 63.2846 -65.9021 -142.164 -32.1052 -184.169 199.784 3.14984 ENERGY: 295300 2811.0499 12021.0870 6294.8915 239.1372 -122505.3818 2090.7127 726.8044 0.0000 30571.4162 -67750.2831 297.6999 -67539.0802 -67527.4246 298.0319 -129.8343 -98.8154 464249.9946 -17.9007 -18.1829 PRESSURE: 295350 10.8375 -140.116 393.747 -169.363 103.81 -346.153 154.304 -607.787 -0.630002 GPRESSURE: 295350 -98.7108 -17.8268 593.87 -125.276 222.916 -312.648 80.6939 -558.228 27.5904 PRESSAVG: 295350 19.1728 184.981 90.9264 -35.582 92.6926 57.9308 -58.027 -99.5086 -100.133 GPRESSAVG: 295350 17.1956 190.175 95.9532 -35.1717 94.7978 46.088 -40.7807 -89.3104 -101.45 ENERGY: 295350 2810.9610 12076.2563 6306.5781 241.1463 -122240.6068 1996.3999 729.0312 0.0000 30419.8421 -67660.3919 296.2239 -67444.5340 -67451.2285 297.7616 38.0057 50.5987 464523.8488 3.9109 3.5144 LDB: TIME 1269.15 LOAD: AVG 2.58422 MAX 2.71616 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693532 LDB: TIME 1269.15 LOAD: AVG 2.58422 MAX 2.63331 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.693532 TCL: membrane dimensions at step 44400: {16.8967522097 -15.3512440454} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 5020 5101 5233 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6061 9849 9852 9882 9918 9999 10035 10041 10047 10062 10095 10200 10224 10245 10413 10416 10578 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15225 15267 15324 15372 15378 15408 15435 15492 15693 15768 15804 15828 16086 16110 16242 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 20485 21124 22009 23035 23800 25804 27940 28144 30729 30783 30834 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9855 9906 9909 9912 9936 9972 10011 10032 10086 10128 10215 10320 10341 10350 10383 10455 10461 10482 10518 10560 10563 10584 10617 10698 10722 10920 11127 14886 14913 14919 14931 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15327 15486 15489 15513 15522 15549 15612 15615 15642 15711 15825 15984 16068 16074 16083 16104 18958 18982 19000 19030 19048 19060 19084 19099 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19516 19519 19531 19537 19546 19624 19633 19714 19717 19759 19798 19840 19900 19933 20683 22231 24109 24142 24250 24403 24979 25423 25456 26293 26722 27346 28240 30792 30876 30882 30897 32765 34726 34732 36567 36588 36657 39331 39532 39802 40048 43252 43678 TCL: Reassign waters to push at step: 44400 PRESSURE: 295400 106.993 -355.739 207.787 -18.6451 -302.309 -10.2935 128.612 -424.379 -306.513 GPRESSURE: 295400 65.3067 -511.282 233.893 -235.618 -227.991 30.5821 98.4215 -432.858 -213.86 PRESSAVG: 295400 30.4061 -21.4829 317.883 159.6 20.2926 58.7935 163.957 -264.147 82.515 GPRESSAVG: 295400 31.8469 -28.4739 306.344 157.59 22.5397 68.6789 162.621 -272.846 82.8936 ENERGY: 295400 2769.9813 12013.2938 6286.9932 252.4844 -122452.9625 1996.3601 708.3000 0.0000 30801.0968 -67624.4529 299.9365 -67413.8754 -67402.2435 298.7024 -167.2764 -125.5148 464157.5027 44.4046 45.7600 PRESSURE: 295450 5.36892 -715.542 -385.364 -363.717 413.491 -174.631 -221.833 -348.548 458.777 GPRESSURE: 295450 163.17 -610.223 -403.294 -140.876 306.158 -77.8318 -137.476 -449.296 456.239 PRESSAVG: 295450 -92.2615 -254.518 -74.7047 94.4722 -2.24272 39.009 -61.6438 -306.551 -109.654 GPRESSAVG: 295450 -93.4156 -255.786 -74.2178 104.653 1.528 39.7725 -58.4859 -294.2 -111.216 ENERGY: 295450 2734.9348 11968.1703 6272.8476 255.0606 -122390.1208 2123.3999 728.7296 0.0000 30701.1560 -67605.8221 298.9633 -67391.3288 -67391.3495 300.0884 292.5456 308.5226 463612.5288 -68.0528 -67.7011 TCL: membrane dimensions at step 44500: {16.9243017429 -15.4032061424} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4846 4900 4915 5020 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9882 9918 10035 10041 10047 10062 10095 10200 10224 10245 10413 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15225 15267 15324 15372 15408 15435 15492 15693 15804 16086 16110 16242 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19567 20485 21124 22009 23035 23800 25804 27940 28144 30729 30783 30834 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9855 9906 9909 9912 9936 9972 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10455 10461 10482 10518 10560 10563 10617 10698 10722 10920 10977 14886 14919 14931 14949 15039 15063 15066 15087 15093 15102 15177 15249 15282 15288 15306 15363 15420 15486 15489 15513 15522 15549 15552 15612 15615 15825 15984 16068 16074 16083 16104 18958 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19546 19624 19633 19714 19717 19759 19798 19840 19900 19933 20683 22231 24109 24142 24250 24979 25423 25456 26293 26722 27346 28240 30792 30876 30882 30897 32765 34726 34732 36567 36588 36657 39331 39532 39802 40048 43252 43678 45340 TCL: Reassign waters to push at step: 44500 PRESSURE: 295500 78.9044 -294.33 139.506 -209.101 -616.116 -85.2085 89.3823 125.353 -151.018 GPRESSURE: 295500 68.2317 -250.345 195.479 -148.462 -741.801 -131.858 -15.6628 140.674 -12.9548 PRESSAVG: 295500 42.6839 -362.827 -143.52 -113.804 -13.5825 -38.9431 -91.1473 -33.0159 125.622 GPRESSAVG: 295500 37.896 -351.511 -137.469 -107.439 -13.401 -55.4713 -99.7168 -31.8323 126.474 TIMING: 295500 CPU: 1263.03, 0.0278593/step Wall: 1263.03, 0.0278593/step, 1.59804 hours remaining, 87734 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 295500 2791.3101 11961.6054 6294.3599 251.7410 -122334.8398 1962.5205 700.3132 0.0000 30793.8526 -67579.1370 299.8659 -67367.6667 -67358.5820 299.0866 -229.4099 -228.8415 464338.5867 51.5745 50.3230 PRESSURE: 295550 -96.0577 -147.401 -216.434 -145.513 -134.674 -20.4669 -236.752 230.415 -239.544 GPRESSURE: 295550 -55.6141 -152.728 -280.715 -137.907 -130.11 78.957 -206.551 219.014 -164.347 PRESSAVG: 295550 31.9789 -79.7539 -56.6377 -61.7176 -73.6991 -257.922 -124.897 23.1242 -26.1434 GPRESSAVG: 295550 31.5988 -88.7407 -55.0514 -64.3237 -74.6779 -242.029 -120.196 20.1397 -31.2676 ENERGY: 295550 2787.4794 11894.6741 6287.3006 263.2882 -122345.9437 1996.9993 744.1678 0.0000 30731.6474 -67640.3870 299.2602 -67423.7346 -67431.7294 299.7431 -156.7586 -116.6904 464188.4628 -22.6212 -24.7822 TCL: membrane dimensions at step 44600: {16.9599654578 -15.3922821398} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4540 4549 4561 4564 4573 4594 4633 4636 4660 4663 4687 4726 4768 4840 4846 4900 4915 5020 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9849 9852 9882 9918 10035 10041 10047 10062 10200 10224 10245 10413 10416 10671 10740 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15024 15042 15054 15120 15132 15165 15225 15267 15372 15408 15435 15492 15693 15768 15804 16086 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 19567 20485 21124 22009 23035 23800 25804 28144 30729 30783 30834 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9861 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10518 10560 10617 10698 10722 10920 10977 11004 11127 14886 14919 14931 14949 15039 15063 15066 15087 15102 15177 15186 15249 15282 15306 15363 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15984 16068 16074 16083 16104 18958 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19546 19624 19633 19714 19717 19759 19798 19840 19900 19933 20683 22231 24109 24142 24250 24979 25423 25456 26293 26722 27346 30792 30876 30882 30897 32765 34726 34732 36567 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 44600 PRESSURE: 295600 -298.483 -35.2286 -36.5276 -194.308 -314.392 358.116 99.1408 150.768 -92.6255 GPRESSURE: 295600 -278.271 -216.777 -13.4721 -160.668 -347.033 402.978 -40.6075 6.03361 -1.61499 PRESSAVG: 295600 -6.79604 -15.9371 -177.316 -73.7189 16.1844 9.439 -121.484 11.4638 -20.4128 GPRESSAVG: 295600 -6.80033 -22.329 -184.779 -72.2158 11.3199 19.1394 -122.832 -1.68318 -17.4667 ENERGY: 295600 2776.9360 11962.6675 6324.3073 254.8812 -122468.9805 2073.2850 724.3390 0.0000 30648.3857 -67704.1788 298.4494 -67490.3669 -67488.3917 299.5076 -235.1668 -208.9732 464588.2212 -3.6748 -4.3157 PRESSURE: 295650 170.996 180.608 -463.055 141.456 -31.1803 -63.9372 -325.601 -440.196 87.7783 GPRESSURE: 295650 70.2919 228.8 -447.454 124.967 67.5046 -70.0548 -290.72 -345.47 103.163 PRESSAVG: 295650 -35.325 117.077 -281.926 15.7165 71.2869 2.31145 -144.834 -322.329 22.2732 GPRESSAVG: 295650 -31.3209 121.571 -287.672 8.53863 71.0321 -7.0087 -144.254 -311.713 22.8786 ENERGY: 295650 2749.9990 11998.7850 6326.6472 249.0185 -122190.2485 1942.1593 703.9407 0.0000 30478.8092 -67740.8897 296.7981 -67527.1713 -67527.3902 298.6021 75.8645 80.3200 464972.0502 19.4117 20.8633 TCL: membrane dimensions at step 44700: {16.9420539555 -15.3376637062} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4636 4660 4663 4687 4726 4768 4840 4846 4900 4915 5041 5083 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9882 9918 10035 10041 10047 10062 10095 10200 10245 10389 10413 10416 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15042 15054 15120 15132 15165 15225 15267 15324 15372 15378 15408 15435 15492 15555 15693 15768 15804 15828 16086 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19567 20485 21124 22009 23035 23800 25804 27940 28144 30729 30783 30834 30894 30921 30945 32708 32819 34633 34744 36558 36642 36669 TCL: Waters to push Down: 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9861 9906 9909 9912 9936 9972 10011 10128 10188 10320 10341 10350 10383 10461 10464 10482 10518 10560 10617 10698 10722 10920 10977 11004 11127 14886 14913 14919 14931 14949 15039 15063 15066 15102 15177 15186 15249 15282 15288 15306 15327 15363 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15825 15984 16068 16074 16083 16104 18958 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19597 19624 19714 19717 19759 19798 19840 19900 19933 20683 22231 24109 24142 24250 24403 24979 25423 25456 26110 26293 26722 27346 30792 30876 30882 32765 34726 34732 36567 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 44700 PRESSURE: 295700 342.382 24.1808 61.1598 28.995 -125.329 346.699 151.833 -222.71 314.748 GPRESSURE: 295700 297.06 55.679 80.331 132.692 -82.1462 480.039 487.389 -291.674 388.758 PRESSAVG: 295700 69.9397 -110.876 -65.6309 -100.061 17.0153 219.09 30.8407 -313.32 5.07348 GPRESSAVG: 295700 64.9714 -109.664 -63.547 -88.8638 22.0804 216.902 28.0993 -311.532 4.47824 ENERGY: 295700 2771.3481 11950.2875 6281.7906 250.7852 -122541.0437 2145.3658 710.4370 0.0000 30641.5984 -67789.4312 298.3833 -67575.1105 -67580.4683 298.2699 177.2669 201.2237 464281.1423 30.6762 30.5100 PRESSURE: 295750 -347.416 -22.3113 87.6526 -108.035 89.4274 125.95 161.127 -356.039 -306.433 GPRESSURE: 295750 -137.654 -15.4117 125.122 -146.055 87.2977 53.6672 45.6092 -143.927 -410.239 PRESSAVG: 295750 -1.93229 -79.0432 42.4117 -112.309 -65.5793 376.091 173.336 -165.367 -12.0677 GPRESSAVG: 295750 2.96126 -71.0843 45.47 -114.569 -66.6331 379.47 178.084 -167.121 -12.049 ENERGY: 295750 2716.5981 12010.0754 6276.3686 230.8736 -122382.4932 1898.3761 721.6593 0.0000 30836.5945 -67691.9476 300.2821 -67479.9207 -67479.8545 298.7829 -188.1403 -153.5320 464870.6541 -26.5264 -25.2403 TCL: membrane dimensions at step 44800: {16.9226220211 -15.3744296425} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9882 9918 10035 10041 10047 10062 10095 10200 10245 10413 10416 10578 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15042 15054 15120 15132 15165 15225 15267 15324 15372 15378 15408 15435 15492 15693 15768 15804 15828 16086 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19486 19540 20485 21124 22009 23035 23656 23800 25804 27940 28144 30729 30783 30834 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5062 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9906 9909 9912 9972 10011 10053 10071 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10563 10617 10698 10722 10920 10977 11127 14886 14919 14931 14949 15039 15063 15066 15087 15102 15177 15186 15249 15282 15288 15306 15327 15363 15396 15420 15486 15489 15513 15522 15549 15552 15612 15615 15711 15825 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19546 19597 19624 19714 19717 19759 19798 19840 19900 19933 20683 22231 24109 24142 24250 24403 24979 25423 25456 26293 26722 27346 30792 30876 30882 30897 32765 32894 34726 34732 36567 36588 36657 36723 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 44800 PRESSURE: 295800 -134.795 321.486 142.417 119.312 321.562 560.895 101.838 367.542 -30.3758 GPRESSURE: 295800 -62.9043 270.872 75.3586 53.0782 468.796 458.096 85.4234 523.235 -137.334 PRESSAVG: 295800 5.11979 74.9981 -21.0082 -59.4053 41.4575 477.191 -69.3849 86.2718 102.974 GPRESSAVG: 295800 2.35223 71.6803 -22.1906 -72.7356 46.0261 476.382 -72.5727 91.372 100.817 ENERGY: 295800 2775.7543 11872.0695 6316.9778 243.2150 -122367.8529 2193.1095 728.0040 0.0000 30662.8960 -67575.8269 298.5907 -67364.0835 -67361.5180 298.5593 52.1305 89.5190 464137.0339 49.8504 49.7317 PRESSURE: 295850 139.529 -69.2527 -43.5233 -1.32255 -212.595 -95.0286 -103.929 -52.5174 89.8312 GPRESSURE: 295850 190.534 -3.35912 -222.447 12.8752 -265.554 -193.71 -139.417 153.019 183.36 PRESSAVG: 295850 -59.0483 -22.1715 108.482 -135.586 -77.1455 266.111 69.2882 182.161 41.1382 GPRESSAVG: 295850 -55.8355 -25.3078 105.428 -128.027 -85.0035 262.341 59.1758 185.093 49.0576 ENERGY: 295850 2742.9389 11989.4061 6279.8485 236.1785 -122325.8342 1882.1541 735.4940 0.0000 30762.3448 -67697.4693 299.5591 -67479.2634 -67499.8121 299.0726 5.5882 36.1135 464759.4676 -31.6852 -30.5938 TCL: membrane dimensions at step 44900: {16.9221626372 -15.3594000644} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4900 4915 5101 5233 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6061 9849 9852 9882 9888 9918 9999 10035 10041 10047 10062 10200 10224 10245 10389 10413 10416 10671 10788 10797 10851 14871 14874 14880 14889 14904 14910 14925 14928 15042 15054 15120 15132 15165 15225 15267 15324 15372 15378 15408 15435 15492 15555 15693 15768 15804 15828 16086 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20485 21124 22009 23035 23800 25804 28144 30729 30783 30834 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9861 9906 9909 9912 9936 9972 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10563 10617 10698 10722 10920 10977 11127 14886 14913 14931 14949 15039 15063 15066 15087 15102 15177 15186 15249 15282 15288 15306 15363 15396 15420 15486 15489 15513 15522 15549 15552 15612 15615 15642 15711 15825 15984 16068 16074 16083 16104 18958 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19516 19519 19531 19537 19546 19597 19624 19714 19717 19759 19798 19840 19900 19933 20683 22231 22870 24109 24142 24250 24403 24979 25423 25456 26110 26722 27346 28240 30792 30876 30882 30897 32765 34726 34732 36567 36588 36657 36723 39331 39532 39802 40048 43252 43678 TCL: Reassign waters to push at step: 44900 PRESSURE: 295900 -116.03 138.513 -279.815 305.025 -116.31 -150.455 -318.986 32.1822 -63.2593 GPRESSURE: 295900 -122.047 72.9239 -150.43 236.304 -93.6855 -168.781 -268.682 90.1522 -54.0424 PRESSAVG: 295900 19.5679 -35.9554 -12.375 86.7525 45.989 -254.487 -47.8901 -66.9776 39.2298 GPRESSAVG: 295900 22.0004 -38.0889 -1.88527 97.6937 48.0997 -254.789 -41.9843 -67.4321 34.0375 ENERGY: 295900 2753.9204 11864.4482 6340.2255 246.6619 -122388.8557 2100.4382 704.5029 0.0000 30708.3129 -67670.3457 299.0330 -67455.1738 -67464.6247 299.1029 -98.5329 -89.9250 464797.3982 34.9289 34.7125 PRESSURE: 295950 -446.964 -3.94554 -21.972 222.791 -246.521 204.801 -4.92345 404.656 -250.488 GPRESSURE: 295950 -548.12 -21.0515 -53.2875 259.44 -147.941 268.225 -78.7891 299.386 -146.599 PRESSAVG: 295950 1.23417 24.4192 -169.074 205.361 8.02381 -267.608 -210.079 -151.727 11.1036 GPRESSAVG: 295950 -7.00287 24.083 -173.302 192.07 5.61832 -270.052 -212.715 -146.074 16.0126 ENERGY: 295950 2773.2783 11879.6965 6360.1363 252.4052 -122326.5939 2049.1769 705.5410 0.0000 30580.7193 -67725.6405 297.7905 -67512.1573 -67511.5439 299.1808 -314.6577 -280.8865 464983.7099 6.7872 4.8760 TCL: membrane dimensions at step 45000: {16.9223489412 -15.353596234} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4900 4915 5233 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9849 9852 9882 9888 9918 9999 10035 10041 10047 10062 10200 10245 10293 10389 10413 10416 10671 10788 10797 10851 14871 14874 14880 14889 14904 14910 14925 14928 15042 15054 15120 15132 15165 15225 15267 15300 15324 15372 15378 15408 15435 15492 15693 15768 15804 15828 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 20485 22009 23035 23800 25804 27940 28144 30729 30783 30834 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4459 4522 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5062 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9855 9861 9906 9909 9912 9936 9972 10011 10053 10086 10128 10188 10215 10287 10320 10341 10350 10383 10455 10461 10464 10482 10518 10560 10563 10617 10698 10722 10920 11004 11127 14886 14913 14919 14931 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15363 15396 15420 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15825 15984 16068 16074 16083 16104 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19195 19234 19276 19291 19333 19357 19411 19477 19516 19519 19531 19537 19546 19597 19624 19714 19717 19759 19798 19840 19900 19933 20683 22231 24109 24142 24250 24403 24979 25423 25456 26110 26722 27346 30792 30876 30882 32765 34726 34732 36567 36588 36657 36723 39331 39532 39802 40048 43252 43678 TCL: Reassign waters to push at step: 45000 PRESSURE: 296000 249.629 -93.1191 -336.063 318.554 200.182 -169.774 -247.66 233.329 -403.078 GPRESSURE: 296000 262.72 -4.82864 -299.268 315.481 198.198 -175.638 -223.365 170.637 -359.082 PRESSAVG: 296000 44.1102 -69.3664 -36.9343 311.126 68.3261 -253.811 33.8651 14.0532 23.8853 GPRESSAVG: 296000 45.0595 -66.3739 -43.8715 312.851 73.2047 -243.655 31.6186 5.44873 18.223 TIMING: 296000 CPU: 1276.9, 0.0277449/step Wall: 1276.9, 0.0277449/step, 1.58762 hours remaining, 88041 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 296000 2736.1795 11957.0351 6287.6868 251.1771 -122062.8468 1801.0721 746.4630 0.0000 30587.3939 -67695.8392 297.8555 -67482.6907 -67481.1284 298.6841 15.5776 33.9454 465247.4942 45.4405 45.4957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 296000 WRITING COORDINATES TO DCD FILE AT STEP 296000 WRITING COORDINATES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 296050 -252.157 -177.341 -398.286 58.222 -325.926 -237.083 -101.409 43.8546 -834.076 GPRESSURE: 296050 -242.002 -246.152 -368.165 84.5529 -474.96 -182.755 -237.656 110.716 -631.672 PRESSAVG: 296050 -59.5813 57.6885 -258.519 392.259 -3.87079 -219.072 -51.6534 182.15 -118.781 GPRESSAVG: 296050 -51.444 58.1092 -247.459 413.733 -10.8448 -211.945 -60.4795 185.342 -120.014 ENERGY: 296050 2766.7804 11908.6914 6358.0788 261.4813 -122108.8002 1656.2241 715.5692 0.0000 30602.3754 -67839.5995 298.0014 -67625.3362 -67626.6020 297.8377 -470.7201 -449.5447 465165.6015 -60.7445 -60.7676 TCL: membrane dimensions at step 45100: {16.8590597673 -15.270357829} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4900 4915 5083 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9849 9852 9882 9888 9918 9999 10035 10041 10047 10062 10095 10200 10245 10293 10389 10413 10416 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15042 15054 15120 15132 15165 15225 15267 15300 15324 15372 15378 15408 15435 15492 15693 15768 15804 15828 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 20485 21124 22009 23035 23800 25804 28144 30729 30783 30834 30894 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5053 5068 5140 5200 5224 5254 5290 5434 5548 5803 5809 5875 9855 9861 9906 9909 9912 9936 9972 10011 10053 10128 10215 10341 10350 10383 10455 10461 10464 10482 10518 10560 10563 10617 10698 10722 10920 10977 11127 14886 14931 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15363 15420 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15825 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19276 19291 19324 19333 19357 19411 19477 19516 19519 19531 19537 19546 19597 19624 19714 19717 19759 19798 19840 19900 19933 20683 22231 24109 24142 24250 24403 24979 25423 25456 26110 26722 27346 30792 30876 30882 30897 32765 32894 34726 34732 36567 36588 36657 36723 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 45100 PRESSURE: 296100 -273.264 -346.231 -448.681 -368.147 -554.108 603.161 -227.873 337.405 596.743 GPRESSURE: 296100 -217.776 -391.442 -432.468 -474.828 -451.305 466.187 -181.979 301.404 501.96 PRESSAVG: 296100 30.3225 39.2514 -297.634 125.59 -49.7585 94.7178 17.7627 74.9623 -23.3702 GPRESSAVG: 296100 31.5366 28.758 -303.12 118.164 -48.0031 89.9292 21.3899 66.2169 -19.8395 ENERGY: 296100 2774.1146 12072.0122 6355.0664 245.3260 -122478.4446 1954.8597 703.7906 0.0000 30698.9858 -67674.2895 298.9421 -67462.0603 -67458.7389 298.1200 -76.8763 -55.7071 463040.8687 -14.2687 -12.1020 PRESSURE: 296150 -92.3251 -116.25 -80.9505 -277.323 -302.949 6.34753 45.0329 -333.64 471.361 GPRESSURE: 296150 -84.6329 -9.15426 -82.7368 -233.277 -213.931 99.6709 147.494 -265.099 427.929 PRESSAVG: 296150 30.3719 15.627 -17.5886 -146.059 -11.5224 165.78 119.847 -196.852 72.1279 GPRESSAVG: 296150 22.8553 14.6372 -15.9255 -154.891 -4.71843 166.922 126.483 -183.429 72.6115 ENERGY: 296150 2705.9008 11910.3838 6348.4530 247.3957 -122229.7036 1975.1317 702.0879 0.0000 30603.9178 -67736.4330 298.0164 -67522.5377 -67519.9876 298.9522 25.3623 43.1216 463514.5469 30.3258 30.2495 TCL: membrane dimensions at step 45200: {16.8728575974 -15.3319535074} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4540 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4900 4915 5023 5083 5101 5233 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 6031 6037 6061 9849 9852 9882 9888 9918 9999 10035 10041 10047 10062 10200 10224 10245 10293 10389 10413 10416 10671 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 15042 15054 15120 15132 15165 15225 15267 15300 15372 15378 15408 15435 15492 15693 15768 15804 15828 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 20485 21124 22009 23035 23800 25804 27940 28144 30783 30894 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5053 5068 5140 5200 5224 5254 5290 5323 5434 5548 5803 5809 5875 9855 9906 9909 9912 9972 10011 10053 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10518 10560 10563 10617 10698 10722 10977 11127 14886 14931 14949 15039 15063 15066 15087 15177 15249 15282 15288 15306 15363 15396 15486 15489 15513 15522 15549 15612 15615 15678 15711 15825 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19195 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19546 19588 19597 19624 19714 19717 19759 19798 19840 19900 19933 20683 22231 24109 24142 24250 24403 24979 25423 25456 26110 26722 27346 30792 30876 30882 30897 32765 32894 34726 34732 36567 36588 36615 36657 36723 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 45200 PRESSURE: 296200 -149.515 52.5256 -248.774 67.5074 236.618 132.817 -174.105 39.8327 148.956 GPRESSURE: 296200 5.21651 -24.0297 -310.887 27.1937 132.135 123.099 -134.656 -30.9197 169.364 PRESSAVG: 296200 -22.4353 -189.549 -131.899 -226.914 -60.8555 79.7202 -21.2256 -146.006 15.8029 GPRESSAVG: 296200 -13.2527 -175.042 -125.619 -225.771 -64.8801 76.3097 -30.4032 -146.756 18.0781 ENERGY: 296200 2834.2136 11928.0142 6302.3665 267.1707 -122481.6381 2093.2229 716.5790 0.0000 30635.5410 -67704.5301 298.3243 -67491.3221 -67488.7908 298.8333 78.6863 102.2383 463160.8396 -22.4960 -20.0182 PRESSURE: 296250 -223.703 -281.097 115.32 -269.899 -299.604 -48.5744 140.604 390.72 -725.42 GPRESSURE: 296250 -264.161 -442.836 -43.5223 -383.12 -304.835 -159.436 167.564 325.294 -581.832 PRESSAVG: 296250 -77.5992 -107.644 63.9033 -84.7347 54.739 -165.23 190.339 -4.16523 -23.5194 GPRESSAVG: 296250 -79.2885 -120.233 50.3195 -94.0758 54.598 -164.926 194.345 4.68408 -16.7438 ENERGY: 296250 2743.8437 12032.3520 6281.4693 253.3239 -122296.5598 1897.9854 729.3981 0.0000 30573.8455 -67784.3419 297.7235 -67566.8914 -67574.7778 298.5447 -416.2425 -383.6094 463617.7316 -15.4599 -13.8114 TCL: membrane dimensions at step 45300: {16.8291239741 -15.3608070871} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 5101 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6061 9852 9882 9888 9918 9999 10035 10041 10047 10062 10095 10200 10245 10389 10413 10416 10671 10788 10797 14871 14874 14880 14904 14925 14928 15042 15054 15120 15132 15165 15225 15267 15300 15372 15408 15435 15492 15693 15768 15804 15828 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20485 22009 23035 23656 23800 25804 27940 28144 30783 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4552 4585 4627 4651 4654 4777 4807 4819 4855 4921 4966 5053 5068 5140 5200 5224 5254 5323 5434 5548 5803 5809 9906 9909 9912 9936 9972 10011 10053 10071 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10518 10551 10560 10563 10617 10698 10722 10977 14886 14919 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15363 15396 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15825 15984 16068 16074 16083 16104 18958 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19546 19588 19594 19597 19624 19714 19717 19759 19840 19900 19933 20683 22231 24109 24142 24250 24403 24979 25423 25456 26110 26293 26722 27346 28240 30792 30876 30882 32765 32894 34726 34732 36567 36588 36657 36723 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 45300 PRESSURE: 296300 -574.072 -232.46 -283.276 -76.4086 -590.839 -247.38 -187.435 6.7461 182.207 GPRESSURE: 296300 -466.282 -57.092 -268.998 -0.382094 -542.818 -146.304 -107.252 141.523 87.9279 PRESSAVG: 296300 -43.8846 -155.221 -60.804 -67.4607 -77.5184 -360.384 -13.286 69.2645 37.4272 GPRESSAVG: 296300 -37.1541 -141.745 -56.5823 -76.3535 -68.5565 -354.619 -15.6584 54.1265 27.7639 ENERGY: 296300 2780.9999 11940.3738 6266.7958 240.7652 -122371.0136 1996.3640 704.2621 0.0000 30686.8590 -67754.5938 298.8240 -67540.2518 -67537.6363 298.0690 -327.5678 -307.0572 463544.6721 -27.9919 -25.9822 PRESSURE: 296350 -254.17 -179.874 -210.415 -49.296 127.967 115.705 -84.8062 7.99005 -231.387 GPRESSURE: 296350 -255.331 -176.641 -96.7362 -126.784 214.427 162.833 -146.613 -43.1453 -207.543 PRESSAVG: 296350 59.0057 -151.9 -72.8951 -40.1699 67.6689 -129.928 58.3922 -33.655 -12.6311 GPRESSAVG: 296350 49.3066 -162.961 -57.5456 -31.0592 69.0836 -133.252 52.3879 -26.0151 -5.19581 ENERGY: 296350 2842.1477 11927.4374 6310.8478 257.1707 -122126.6115 1767.5177 717.1754 0.0000 30690.3313 -67613.9835 298.8579 -67396.9818 -67407.1686 298.7340 -119.1966 -82.8156 463458.0411 38.0145 37.7315 TCL: membrane dimensions at step 45400: {16.823391486 -15.3822603504} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4540 4549 4561 4564 4573 4594 4633 4636 4660 4687 4726 4768 4840 4900 4915 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10200 10245 10389 10413 10416 10671 10788 10797 14871 14874 14880 14904 14910 14925 14928 15042 15054 15120 15132 15165 15225 15267 15300 15324 15408 15435 15492 15768 15804 16086 16110 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19486 19540 20485 22009 23656 23800 25804 27940 28144 30783 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4909 4921 4966 5053 5062 5068 5140 5200 5224 5254 5434 5548 5803 5809 9906 9909 9912 9972 10011 10053 10071 10128 10188 10287 10320 10341 10350 10383 10455 10461 10464 10482 10518 10560 10563 10584 10617 10698 10722 10977 11004 11127 14886 14919 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15363 15438 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19087 19099 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19588 19597 19624 19714 19717 19759 19840 19900 19933 20683 22231 24109 24142 24250 24403 24979 25423 25456 26110 26722 27346 28240 30792 30876 30882 30897 32765 34726 34732 36588 36657 36723 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 45400 PRESSURE: 296400 -128.831 130.067 -83.9423 0.584431 -170.841 446.93 -180.163 -21.0883 -110.821 GPRESSURE: 296400 -33.8387 156.752 -156.834 -90.1578 -164.764 423.098 -99.6047 -54.1248 -185.796 PRESSAVG: 296400 -74.8315 89.5009 -87.1827 96.107 -25.682 104.343 -69.0142 -177.042 42.5539 GPRESSAVG: 296400 -61.8072 82.4909 -94.7956 87.0914 -28.4603 105.198 -71.8427 -174.739 30.0835 ENERGY: 296400 2707.9600 12036.3225 6290.1238 261.3929 -122232.4153 1853.5949 759.7306 0.0000 30672.7761 -67650.5146 298.6869 -67434.5189 -67435.9246 298.8047 -136.8310 -128.1328 464201.0358 -19.3199 -20.0614 PRESSURE: 296450 -418.205 79.9405 -204.734 -54.9156 -47.1345 564.654 -148.544 97.8435 304.593 GPRESSURE: 296450 -382.334 254.29 -126.459 -167.52 -88.6221 411.678 -167.211 -51.7233 406.837 PRESSAVG: 296450 68.108 83.4144 -118.991 -88.0717 11.1643 277.711 -150.274 -280.322 -134.808 GPRESSAVG: 296450 57.0796 95.8625 -109.058 -81.7544 10.2842 282.395 -149.185 -283.967 -126.948 ENERGY: 296450 2759.7032 12034.9351 6313.5728 251.7507 -122677.1164 2185.7831 715.3619 0.0000 30753.6059 -67662.4037 299.4740 -67444.9619 -67452.6800 298.9796 -53.5823 -21.3730 463446.7304 -18.5118 -19.8614 TCL: membrane dimensions at step 45500: {16.8588059072 -15.3864833627} TCL: Waters to push Up: 4435 4453 4465 4474 4489 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 5023 5083 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10200 10245 10389 10413 10416 10671 10788 10797 14871 14874 14880 14904 14925 14928 15042 15054 15120 15132 15165 15267 15300 15324 15372 15408 15435 15492 15555 15768 15804 15828 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20485 20545 21124 22009 23656 23800 25804 27940 28144 30783 30867 30894 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9906 9909 9912 9972 10011 10053 10071 10086 10188 10287 10320 10341 10350 10383 10455 10461 10464 10482 10518 10560 10563 10584 10617 10698 10722 10977 11127 14886 14913 14919 14931 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15486 15489 15513 15522 15549 15552 15612 15615 15642 15678 15711 15825 15909 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19597 19624 19633 19714 19717 19759 19840 19900 19933 20683 22231 24109 24142 24250 24403 24979 25423 25456 26110 26722 27346 28240 30792 30876 30882 30897 32765 32894 34726 34732 36588 36657 36723 39331 39532 39802 40048 43252 43678 TCL: Reassign waters to push at step: 45500 PRESSURE: 296500 187.78 -352.92 374.366 -209.165 -259.128 -115.378 29.5443 -139.072 -280.307 GPRESSURE: 296500 240.892 -433.504 377.024 -142.189 -243.425 -106.986 8.23999 -166.058 -303.689 PRESSAVG: 296500 -2.28645 -57.2811 102.553 -73.7832 -24.5549 224.739 -80.6295 -39.0435 36.325 GPRESSAVG: 296500 -4.31241 -80.0158 91.1483 -72.135 -25.8147 215.609 -72.9109 -37.8376 31.9626 TIMING: 296500 CPU: 1290.86, 0.0279273/step Wall: 1290.86, 0.0279273/step, 1.59419 hours remaining, 87715 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 296500 2747.7341 11894.1215 6322.6337 243.1388 -122310.2903 1992.2891 722.3444 0.0000 30713.0097 -67675.0190 299.0787 -67461.8628 -67456.4519 298.7078 -117.2184 -102.0742 464226.7361 3.1612 0.6118 PRESSURE: 296550 -378.394 -581.564 84.8685 -87.9913 -541.395 -294.136 -83.4305 76.7399 -1000.86 GPRESSURE: 296550 -318.756 -664.031 -56.3085 -22.9397 -502.154 -262.155 -121.564 137.962 -991.415 PRESSAVG: 296550 -9.28889 -291.039 259.075 69.3673 58.409 -152.885 -49.3608 47.6286 43.4714 GPRESSAVG: 296550 -6.16802 -266.324 262.514 56.9018 65.4253 -140.764 -55.4256 50.6783 40.0837 ENERGY: 296550 2739.6677 11993.1845 6276.6745 265.6742 -122165.1590 1748.0267 739.1328 0.0000 30671.5300 -67731.2686 298.6748 -67522.4002 -67500.8188 298.9258 -640.2148 -604.1081 464215.3887 30.8638 33.1137 TCL: membrane dimensions at step 45600: {16.8069332228 -15.368631953} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 5023 5041 5083 5101 5233 5275 5284 5287 5422 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10200 10245 10389 10413 10416 10671 10788 10797 14871 14874 14880 14904 14925 14928 15042 15054 15120 15132 15165 15267 15300 15324 15372 15408 15435 15492 15555 15768 15804 15828 16086 18952 18979 19018 19114 19117 19126 19132 19270 19300 20485 21124 22009 23035 23656 23800 25804 27940 28144 30783 30834 30867 30921 30945 32708 32792 32819 34633 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5803 5809 5875 9906 9909 9912 9972 10011 10086 10128 10188 10287 10320 10341 10350 10383 10461 10464 10482 10518 10560 10617 10698 10722 10977 11004 14886 14913 14919 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15363 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15825 15984 16068 16074 16083 16104 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19624 19633 19714 19717 19759 19798 19840 19900 19933 20683 22231 24142 24250 24979 25423 25456 26722 27346 28240 30792 30876 30882 30897 32738 32765 34726 34732 36567 36588 36657 36723 39331 39532 39802 40048 43252 43678 TCL: Reassign waters to push at step: 45600 PRESSURE: 296600 668.052 -439.947 -155.023 -146.946 -24.8287 -312.812 17.6825 123.214 608.513 GPRESSURE: 296600 696.338 -446.666 -88.5043 -245.304 41.9084 -431.709 -95.6075 6.08231 597.101 PRESSAVG: 296600 25.7028 -417.735 229.08 38.2811 -57.2098 -534.747 183.505 -32.8275 71.3032 GPRESSAVG: 296600 20.9546 -417.789 232.583 46.5961 -58.0228 -535.276 182.59 -41.1232 81.2013 ENERGY: 296600 2723.6947 11994.8063 6295.2424 256.6325 -122023.7531 1945.3749 728.5637 0.0000 30530.5735 -67548.8651 297.3022 -67333.4882 -67341.6349 297.6019 417.2455 445.1156 463618.2011 13.2654 14.7110 PRESSURE: 296650 -188.043 -80.1961 -82.104 123.243 160.562 -393.726 160.13 -422.394 518.891 GPRESSURE: 296650 -123.055 -8.27646 -167.305 145.249 118.571 -384.476 177.717 -358.391 530.405 PRESSAVG: 296650 -31.2428 -36.321 -115.471 192.595 -141.068 -270.09 139.465 -31.5179 -42.9041 GPRESSAVG: 296650 -37.9375 -31.6165 -120.429 191.499 -138.235 -271.413 144.481 -32.0326 -47.2498 ENERGY: 296650 2788.9554 11995.4049 6312.1705 255.7340 -121920.9861 1876.4171 752.1607 0.0000 30421.4635 -67518.6799 296.2397 -67301.7267 -67314.2920 298.3076 163.8033 175.3067 463663.3089 -71.7383 -74.4740 TCL: membrane dimensions at step 45700: {16.8391598565 -15.3769316923} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4636 4660 4687 4726 4768 4840 4846 4900 4915 5023 5041 5083 5101 5233 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10200 10245 10389 10413 10416 10671 10788 10797 14871 14874 14880 14904 14925 14928 15042 15054 15120 15132 15165 15225 15267 15300 15324 15372 15408 15435 15492 15555 15768 15804 16086 16110 18952 18979 19018 19114 19117 19126 19132 19270 19300 20485 22009 23035 23656 23800 25804 28144 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 5875 9906 9909 9912 9972 10011 10071 10086 10128 10188 10320 10341 10350 10383 10461 10464 10482 10545 10560 10563 10584 10617 10698 10722 10920 10977 14886 14913 14919 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15363 15420 15438 15486 15489 15513 15522 15549 15612 15615 15678 15711 15825 15984 16068 16074 16083 16104 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19624 19633 19714 19717 19759 19798 19840 19900 19933 20683 22231 24142 24250 24979 25423 25456 26722 27346 30792 30876 30882 30897 32765 32894 34726 34732 36588 36657 36723 39331 39532 40048 43252 43678 TCL: Reassign waters to push at step: 45700 PRESSURE: 296700 -288.761 309.744 -71.0834 315.597 199.855 460.388 -155.605 185.514 70.8731 GPRESSURE: 296700 -117.077 294.562 -112.502 286.286 145.993 359.401 -227.799 95.4416 31.7634 PRESSAVG: 296700 17.6105 178.927 -164.487 299.045 -100.529 61.0718 -48.3375 -134.549 -70.9805 GPRESSAVG: 296700 16.5266 176.122 -164.925 303.028 -102.367 49.7978 -49.6587 -122.659 -63.1349 ENERGY: 296700 2727.8548 12027.3578 6275.5253 262.2873 -122328.0650 2004.2038 748.2637 0.0000 30738.1931 -67544.3790 299.3239 -67332.5026 -67324.7736 298.7867 -6.0110 20.2264 462965.1059 -51.2996 -49.6583 PRESSURE: 296750 549.028 103.201 256.704 -78.9793 383.116 243.653 -9.05644 -143.991 410.926 GPRESSURE: 296750 515.93 100.384 242.196 -24.9913 464.133 305.868 75.9083 -53.4958 472.031 PRESSAVG: 296750 -45.3491 215.029 4.10083 115.97 45.8434 358.673 -167.295 -41.5254 -22.3441 GPRESSAVG: 296750 -39.4296 215.799 8.84315 118.317 42.427 364.516 -167.74 -43.1844 -23.2543 ENERGY: 296750 2731.6990 12093.2277 6334.6465 248.9361 -122553.7137 2164.0513 724.2445 0.0000 30667.0650 -67589.8435 298.6313 -67374.3639 -67377.7089 298.6158 447.6901 484.0314 462417.7444 -7.2833 -6.7523 TCL: membrane dimensions at step 45800: {16.8731862865 -15.3482178659} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4846 4900 4915 5023 5041 5083 5101 5275 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10161 10200 10242 10245 10389 10413 10416 10575 10671 10788 10797 14871 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15378 15408 15435 15492 15768 15804 15828 16086 16110 18979 19018 19114 19117 19126 19132 19270 19300 20485 21124 22009 23656 23800 25804 28144 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4459 4522 4552 4585 4627 4651 4654 4777 4789 4807 4819 4855 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 5875 9906 9909 9912 9972 10011 10188 10215 10287 10320 10341 10350 10383 10461 10464 10482 10518 10560 10563 10584 10617 10698 10722 10920 10977 14886 14913 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15363 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15825 15909 15984 16068 16074 16083 16104 18958 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19624 19633 19714 19717 19759 19798 19840 19900 19933 20683 22231 24142 24250 24979 25423 25456 26722 27346 30792 30876 30882 30897 32765 32894 34726 34732 36588 36657 36723 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 45800 PRESSURE: 296800 54.9383 -198.758 -134.516 -393.268 -450.054 -94.7493 -299.075 -86.727 17.0607 GPRESSURE: 296800 -25.8304 -181.365 -199.962 -295.49 -304.198 -106.793 -429.73 -64.7125 54.1777 PRESSAVG: 296800 62.9438 111.426 92.1279 -78.5986 44.3994 215.992 -139.163 -23.5579 33.1543 GPRESSAVG: 296800 58.0159 122.988 80.5875 -78.271 51.6693 218.872 -134.046 -28.4772 35.9524 ENERGY: 296800 2777.6624 11952.0693 6295.7198 234.2897 -122544.3013 2084.1503 737.4414 0.0000 30815.2061 -67647.7624 300.0739 -67433.4263 -67433.8341 299.3262 -126.0185 -91.9503 462898.6352 46.8325 48.5459 PRESSURE: 296850 -76.1686 -37.091 530.606 -45.6869 484.991 -424.444 316.102 -147.492 491.747 GPRESSURE: 296850 162.782 -124.572 453.508 -88.0696 417.836 -377.428 310.755 -52.3082 416.337 PRESSAVG: 296850 -7.41891 -70.7821 -12.1288 -159.885 105.012 -130.243 -169.834 66.3446 180.187 GPRESSAVG: 296850 6.35667 -76.6984 -13.2926 -164.601 95.1154 -126.572 -177.134 56.1565 176.007 ENERGY: 296850 2661.1131 11962.0396 6339.7035 248.2030 -122329.1627 2178.3981 716.5145 0.0000 30733.8166 -67489.3743 299.2813 -67274.2530 -67280.3649 299.0750 300.1898 332.3183 463268.5577 92.5934 92.4929 TCL: membrane dimensions at step 45900: {16.8976445343 -15.3699896698} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 5023 5083 5101 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10161 10200 10242 10245 10332 10413 10416 10671 10788 10797 10968 14871 14874 14880 14904 14925 14928 15042 15054 15120 15132 15165 15267 15300 15324 15408 15435 15492 15768 15804 16086 18952 18979 19018 19114 19117 19126 19132 19270 19300 19486 20485 21124 22009 23656 23800 25804 27940 28144 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 5875 9906 9909 9912 9972 10011 10086 10128 10188 10215 10320 10341 10350 10383 10455 10461 10464 10482 10518 10560 10563 10584 10617 10698 10722 10920 11127 14886 14913 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15678 15825 15909 15984 16068 16083 16104 18958 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19624 19714 19717 19759 19798 19840 19900 19933 20683 22231 24142 24250 24979 25423 25456 26722 27346 28240 30792 30876 30882 30897 32765 32894 34726 34732 36567 36588 36657 36723 36856 39331 39532 39802 40048 43252 43678 TCL: Reassign waters to push at step: 45900 PRESSURE: 296900 -52.8497 137.824 155.818 173.128 13.4363 -19.2678 -200.337 258.268 -451.977 GPRESSURE: 296900 -62.9444 93.6091 139.411 -25.1109 93.8577 -164.575 -111.623 393.421 -486.949 PRESSAVG: 296900 -47.4134 112.44 88.9666 119.059 79.2074 -133.524 -113.095 171.741 5.72453 GPRESSAVG: 296900 -55.6226 108.432 105.956 120.345 89.9946 -137.793 -120.474 171.207 5.82544 ENERGY: 296900 2850.3427 11995.4848 6334.3006 255.2015 -122121.4740 1927.8864 704.8612 0.0000 30622.7630 -67430.6338 298.1999 -67214.7090 -67221.2345 299.7362 -163.7968 -152.0119 463217.6897 12.5062 13.3991 PRESSURE: 296950 57.6051 -117.396 396.198 28.5657 -167.404 -125.848 190.806 24.5098 -108.423 GPRESSURE: 296950 138.768 -106.702 469.63 76.2683 -221.228 -99.3626 195.824 -15.6583 -44.1374 PRESSAVG: 296950 0.292025 -73.7311 303.461 51.364 68.4658 -104.027 -25.1869 93.9141 42.3665 GPRESSAVG: 296950 6.4454 -62.9915 298.929 55.2069 60.906 -110.045 -34.0984 83.1375 39.449 ENERGY: 296950 2807.9335 11988.9513 6266.6489 265.9057 -122272.4749 2008.8594 732.3453 0.0000 30632.1543 -67569.6764 298.2913 -67355.8362 -67354.2243 299.0003 -72.7407 -42.1990 464381.4532 37.0414 35.6001 TCL: membrane dimensions at step 46000: {16.8968370218 -15.346272754} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 5023 5083 5101 5284 5287 5422 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10200 10245 10413 10416 10575 10671 10788 10797 10968 14871 14874 14880 14889 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15408 15435 15492 15555 15768 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19486 19525 19540 20485 21124 22009 23035 23656 23800 25804 27940 28144 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5221 5224 5254 5434 5548 5803 5809 5875 9906 9909 9912 9972 10011 10086 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10617 10698 10722 10920 10977 14886 14913 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15678 15825 15909 15984 16068 16083 16104 18958 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19633 19714 19759 19798 19840 19900 19933 20683 22231 24142 24250 24979 25423 25456 26722 27346 28240 30792 30876 30882 30897 32765 32894 34726 34732 36588 36657 36723 36856 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 46000 PRESSURE: 297000 116.15 -328.183 -371.181 -202.064 -165.143 54.0204 -253.778 -74.5103 -114.673 GPRESSURE: 297000 74.9177 -272.478 -183.473 -109.769 -174.862 88.7015 -270.461 102.001 13.4794 PRESSAVG: 297000 35.4809 -146.216 3.68267 -52.148 -26.3526 -36.4346 4.29417 -37.672 -73.192 GPRESSAVG: 297000 30.5583 -152.865 14.9952 -48.1086 -26.7091 -27.2699 12.4674 -32.9696 -67.7946 TIMING: 297000 CPU: 1304.87, 0.0280117/step Wall: 1304.87, 0.0280117/step, 1.59511 hours remaining, 87883 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 297000 2819.3687 12064.7234 6276.4927 258.3786 -122298.5752 1996.2943 720.0380 0.0000 30557.5087 -67605.7707 297.5644 -67392.4503 -67389.4438 299.1424 -54.5553 -28.8217 463927.5592 -21.3546 -21.3151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 297000 WRITING COORDINATES TO DCD FILE AT STEP 297000 WRITING COORDINATES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 297050 316.668 573.849 -387.471 538.675 -256.684 127.801 -260.088 -88.1564 27.2257 GPRESSURE: 297050 266.198 427.606 -267.885 537.287 -147.443 31.8432 -309.93 -7.6447 19.6333 PRESSAVG: 297050 26.9732 50.6269 -181.461 143.642 -10.616 60.1996 -25.6118 -133.275 -103.821 GPRESSAVG: 297050 28.2845 55.5879 -197.077 159.06 -5.19746 57.3687 -14.5677 -126.912 -104.12 ENERGY: 297050 2760.6329 12016.0735 6305.7707 253.8108 -122300.6149 2089.2407 735.0245 0.0000 30680.3563 -67459.7055 298.7607 -67241.7016 -67256.6743 298.1514 29.0699 46.1295 464176.7159 -29.1545 -27.0110 TCL: membrane dimensions at step 46100: {16.8556154795 -15.3009418089} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 5023 5083 5101 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9918 9999 10035 10041 10047 10062 10095 10200 10224 10332 10389 10413 10416 10575 10671 10788 10797 10968 14871 14874 14880 14889 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15408 15435 15492 15555 15768 15804 16086 16242 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19486 19501 19525 19540 20485 22009 23035 23656 23800 25804 27940 28144 30783 30834 30867 30894 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5803 5809 9906 9909 9912 9972 10011 10086 10128 10188 10215 10341 10350 10383 10461 10464 10482 10518 10560 10563 10584 10617 10698 10722 10920 10977 14886 14913 14931 14949 15039 15063 15066 15087 15177 15249 15282 15288 15306 15363 15396 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15678 15825 15909 15984 16068 16074 16083 16104 18958 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19324 19333 19357 19411 19477 19519 19531 19537 19597 19624 19633 19759 19798 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 27346 28240 30792 30876 30882 32738 32765 32894 34726 34732 36567 36588 36657 36723 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 46100 PRESSURE: 297100 -243.433 164.986 -13.5092 -162.992 -518.234 347.07 201.035 278.486 513.038 GPRESSURE: 297100 -219.206 68.9418 -102.564 -50.3059 -455.654 446.309 224.576 360.291 496.854 PRESSAVG: 297100 18.1339 348.846 -200.611 120.884 -30.2125 374.313 -5.08519 193.149 22.8147 GPRESSAVG: 297100 21.714 353.29 -206.618 100.25 -32.4295 378.197 -7.09507 187.082 18.0488 ENERGY: 297100 2777.7169 12003.6826 6293.8828 254.6080 -122132.2862 1847.6804 735.8179 0.0000 30793.7130 -67425.1846 299.8646 -67212.2378 -67205.9316 299.0415 -82.8763 -59.3355 464210.9217 3.5787 2.4444 PRESSURE: 297150 255.168 154.412 -369.616 -101.506 217.407 -190.02 30.1603 17.8164 -785.271 GPRESSURE: 297150 277.41 366.373 -376.435 -191.722 220.047 -128.803 91.7583 212.421 -690.31 PRESSAVG: 297150 8.82146 75.0557 -261.275 -220.261 -5.48699 148.749 123.739 253.767 28.5876 GPRESSAVG: 297150 7.1791 72.351 -247.229 -218.042 -4.60757 154.203 130.545 262.096 32.5612 ENERGY: 297150 2801.0959 11986.6868 6284.9510 250.8140 -122087.5952 1930.3061 741.4464 0.0000 30708.3652 -67383.9297 299.0335 -67169.9692 -67167.6253 299.3382 -104.2321 -64.2843 464640.6862 10.6407 11.7109 TCL: membrane dimensions at step 46200: {16.8163416685 -15.2726647503} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4900 4915 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6061 9852 9858 9882 9918 9999 10035 10041 10047 10062 10095 10200 10245 10332 10389 10413 10416 10575 10671 10788 10797 10968 14871 14874 14880 14904 14925 14928 15042 15054 15120 15132 15165 15225 15267 15300 15324 15408 15435 15492 15555 15768 15804 16086 16242 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19501 20485 22009 23656 23800 25804 27940 30783 30867 30894 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5254 5434 5548 5803 5809 9906 9909 9912 9972 10011 10071 10086 10128 10188 10215 10341 10350 10383 10461 10464 10482 10560 10563 10617 10698 10722 10920 14886 14913 14931 14949 15039 15063 15066 15087 15177 15249 15282 15288 15306 15363 15396 15420 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19333 19357 19411 19477 19519 19531 19537 19588 19624 19714 19717 19759 19798 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 27346 28240 30792 30876 30882 30897 32765 32894 34726 34732 36567 36588 36657 36723 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 46200 PRESSURE: 297200 -66.5065 -466.221 103.686 -355.007 20.3737 40.0157 9.84763 228.286 328.61 GPRESSURE: 297200 -158.726 -461.605 11.1244 -260.768 188.726 68.4483 2.37705 233.39 334.123 PRESSAVG: 297200 -0.00387147 -15.2224 -150.684 -90.6466 -46.3209 -79.7201 47.269 105.239 -51.6211 GPRESSAVG: 297200 -2.24261 -15.0544 -164.814 -86.3401 -43.7399 -93.6533 32.7555 109.125 -54.4049 ENERGY: 297200 2711.6036 12021.1549 6273.0806 231.7411 -122089.5981 1974.5036 725.8072 0.0000 30799.4479 -67352.2593 299.9204 -67138.0058 -67139.6757 300.4554 94.1590 121.3743 464256.7539 -32.6486 -33.4625 PRESSURE: 297250 -435.296 158.294 96.5483 231.197 -89.6801 236.465 -52.6792 270.522 468.449 GPRESSURE: 297250 -380.676 71.0445 9.58601 154.791 -107.052 169.2 171.108 366.085 506.845 PRESSAVG: 297250 11.3558 -63.7285 42.3092 55.0381 -27.7158 46.4202 -79.5658 108.404 -13.2506 GPRESSAVG: 297250 8.07937 -63.3701 40.1848 43.7073 -26.9707 45.1497 -72.2603 101.749 -10.6591 ENERGY: 297250 2746.0796 11996.9496 6306.5953 281.9772 -122169.8412 2097.2167 731.7510 0.0000 30692.0632 -67317.2085 298.8747 -67105.9466 -67097.1552 298.8907 -18.8425 6.3723 464344.0413 -9.8702 -9.8501 TCL: membrane dimensions at step 46300: {16.7993661931 -15.2241198796} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 5041 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9918 9999 10035 10041 10047 10062 10077 10095 10200 10224 10245 10332 10389 10413 10416 10671 10737 10788 10797 14871 14874 14880 14904 14925 14928 15024 15042 15054 15120 15132 15165 15225 15267 15324 15408 15435 15492 15555 15768 15804 16086 16242 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19501 19540 20278 20485 21124 22009 23656 23800 25804 27940 30783 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5323 5434 5548 5803 5809 9906 9909 9912 9972 10011 10071 10086 10128 10188 10215 10287 10341 10350 10383 10461 10464 10482 10560 10563 10584 10617 10698 10722 10920 10977 14886 14931 14949 15039 15063 15066 15177 15249 15282 15288 15306 15396 15438 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15825 15909 15984 16068 16074 16083 16104 18958 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19597 19624 19714 19759 19798 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 27346 28240 30792 30876 30882 30897 32765 34603 34726 34732 36567 36588 36657 36856 39331 39532 39802 40048 43252 43678 TCL: Reassign waters to push at step: 46300 PRESSURE: 297300 236.601 288.616 3.29247 385.436 56.0436 -39.5898 -36.9465 -105.073 244.311 GPRESSURE: 297300 177.773 341.577 -56.9136 298.652 -9.6948 -54.0478 42.3467 -45.434 387.26 PRESSAVG: 297300 55.7059 -63.3943 40.5244 26.5328 109.082 -84.3271 -74.3792 -92.5871 127.01 GPRESSAVG: 297300 54.8059 -58.1598 40.9442 23.3871 96.4248 -87.6006 -82.6597 -93.528 132.034 ENERGY: 297300 2778.8451 11973.0434 6333.3148 251.2243 -122280.0773 2241.7116 728.3120 0.0000 30791.9442 -67181.6818 299.8473 -66965.0455 -66976.0923 300.4025 178.9851 185.1128 464061.3460 97.2659 94.4214 PRESSURE: 297350 -120.108 80.7012 -14.8972 77.3473 -302.874 -459.586 383.839 -467.179 -325.519 GPRESSURE: 297350 -190.65 143.899 -139.387 -37.7694 -232.999 -430.653 454.505 -350.976 -209.194 PRESSAVG: 297350 -6.99891 114.767 10.3019 124.642 6.74821 -93.506 176.568 -165.802 -7.68585 GPRESSAVG: 297350 -8.7462 106.938 7.75826 133.887 14.5749 -79.4735 187.29 -165.415 -17.3326 ENERGY: 297350 2794.1115 12156.2656 6274.7154 249.6196 -122178.2737 1964.1683 741.1412 0.0000 30820.3612 -67177.8909 300.1241 -66965.9070 -66957.4172 300.5504 -249.5002 -210.9478 464153.5362 -2.6455 -3.8346 TCL: membrane dimensions at step 46400: {16.7962436423 -15.2303818091} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 5023 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9918 9999 10035 10041 10047 10062 10095 10200 10332 10389 10413 10416 10575 10671 10737 10788 10797 14871 14874 14880 14889 14904 14925 14928 15024 15042 15054 15120 15132 15165 15225 15267 15300 15324 15372 15408 15435 15492 15555 15768 15804 16086 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19501 19540 20485 21124 23656 23800 25804 27940 30783 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5803 5809 9906 9909 9912 9972 10011 10128 10188 10215 10287 10341 10350 10383 10461 10464 10482 10560 10563 10584 10617 10698 10722 10920 10977 11004 14886 14931 14949 15039 15063 15066 15087 15177 15249 15282 15288 15306 15438 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19597 19624 19633 19714 19759 19798 19900 19933 20659 20683 22231 24109 24142 24250 24403 24979 25423 25456 27346 27514 28240 30792 30876 30882 30897 32765 32894 34603 34726 34732 36567 36588 36657 36856 39331 43252 43678 TCL: Reassign waters to push at step: 46400 PRESSURE: 297400 107.494 -291.764 -511.663 -243.981 -254.463 106.853 -64.2564 347.574 214.001 GPRESSURE: 297400 136.202 -293.13 -375.646 -86.0863 -182.514 114.836 -13.6248 460.113 166.073 PRESSAVG: 297400 63.6047 10.4867 -262.226 26.7604 -33.7778 -6.62744 220.187 65.887 -21.94 GPRESSAVG: 297400 64.6895 10.1021 -261.189 29.2956 -30.6286 -19.4529 227.078 72.0861 -28.0676 ENERGY: 297400 2796.1648 11921.1954 6336.2470 267.7947 -121859.4871 1889.7796 743.7825 0.0000 30724.2899 -67180.2332 299.1885 -66966.7560 -66962.7234 300.3679 22.3440 39.9203 464174.8021 2.6290 1.9978 PRESSURE: 297450 -534.513 42.126 -243.782 -23.3094 -168.339 -35.2914 -138.498 179.466 -208.288 GPRESSURE: 297450 -584.536 -41.7277 -125.02 -183.466 -55.016 77.1505 -228.225 183.376 -161.008 PRESSAVG: 297450 -56.6031 -25.0421 -169.856 -14.9371 81.0947 119.304 90.5572 359.974 23.5285 GPRESSAVG: 297450 -56.9749 -28.5878 -154.111 -9.13807 80.5367 130.63 71.6191 359.031 28.1323 ENERGY: 297450 2823.4071 11986.8442 6252.6754 256.9972 -122051.6596 2017.3350 737.9452 0.0000 30724.1596 -67252.2960 299.1873 -67038.8469 -67036.8558 299.2658 -303.7133 -266.8534 464992.1023 16.0067 17.2314 TCL: membrane dimensions at step 46500: {16.7843470528 -15.2558294496} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 5023 5056 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10200 10224 10245 10272 10332 10389 10413 10416 10671 10737 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 15024 15042 15054 15120 15132 15165 15225 15267 15300 15324 15408 15435 15492 15768 15804 16086 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19501 19540 20485 21124 22009 23656 23800 25804 27940 30783 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5803 5809 9906 9909 9912 9972 10011 10053 10071 10086 10128 10188 10215 10341 10350 10383 10461 10464 10482 10560 10563 10584 10617 10698 10722 10821 10920 10977 14886 14931 14949 15039 15063 15066 15087 15177 15249 15282 15288 15306 15363 15396 15420 15438 15486 15489 15513 15522 15549 15552 15612 15642 15678 15711 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19594 19597 19624 19633 19714 19759 19798 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 27346 27514 28240 30792 30876 30882 30897 32738 32765 34726 34732 36588 36657 39331 39532 43252 43678 TCL: Reassign waters to push at step: 46500 PRESSURE: 297500 288.113 156.282 179.866 181.869 114.032 32.7052 -49.1955 39.9139 298.507 GPRESSURE: 297500 341.28 184.57 170.391 219.086 156.682 77.3429 -76.0642 -8.58416 277.434 PRESSAVG: 297500 52.1806 61.6034 187.734 29.9894 -82.1491 74.8664 115.546 196.559 -18.7455 GPRESSAVG: 297500 56.9708 67.3649 182.988 27.6139 -81.2175 76.1166 130.28 198.317 -29.7578 TIMING: 297500 CPU: 1318.87, 0.0279977/step Wall: 1318.87, 0.0279977/step, 1.59042 hours remaining, 87731 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 297500 2826.7359 11910.2669 6311.9771 251.1090 -122231.1671 2034.7859 738.0063 0.0000 30793.1293 -67365.1567 299.8589 -67150.5495 -67148.5970 299.2416 233.5507 258.4654 465037.5563 -16.2380 -18.0015 PRESSURE: 297550 -316.531 14.2084 283.501 -3.57717 37.8865 223.905 -126.261 -2.05246 -336.658 GPRESSURE: 297550 -279.589 -63.9909 222.144 66.1732 -40.1901 174.196 -75.287 -221.075 -207.381 PRESSAVG: 297550 13.875 118.682 367.383 168.762 28.4369 142.581 12.3591 19.8538 -28.6756 GPRESSAVG: 297550 16.8867 117.251 368.93 172.177 27.8238 136.969 -3.14812 12.0568 -21.3155 ENERGY: 297550 2819.4951 12045.7144 6315.1945 253.8138 -121843.9497 1795.0602 723.0609 0.0000 30463.0877 -67428.5232 296.6450 -67215.3220 -67211.6774 298.4059 -205.1007 -175.7198 465702.2817 4.5454 7.7983 TCL: membrane dimensions at step 46600: {16.8174106506 -15.2919938228} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4663 4687 4726 4768 4840 4900 4915 5020 5056 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9870 9882 9888 9918 10035 10041 10047 10062 10077 10095 10245 10275 10293 10332 10389 10413 10416 10671 10737 10740 10788 10797 14871 14874 14880 14904 14925 14928 14979 15024 15042 15054 15120 15132 15165 15225 15267 15300 15324 15408 15435 15492 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19501 20485 21124 22009 23656 23800 25804 27940 30783 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5068 5140 5200 5224 5254 5434 5548 5803 5809 9906 9909 9912 9936 9972 10011 10071 10086 10128 10188 10215 10287 10341 10350 10383 10461 10464 10482 10560 10563 10584 10617 10698 10722 10920 14886 14931 14949 15039 15063 15066 15087 15177 15249 15282 15288 15306 15363 15420 15438 15486 15489 15513 15522 15549 15552 15612 15678 15711 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19624 19714 19759 19798 19840 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 27346 27514 28240 30792 30876 30882 32765 32894 34603 34726 34732 36567 36588 36657 39331 40048 43252 43678 TCL: Reassign waters to push at step: 46600 PRESSURE: 297600 248.795 -145.737 135.514 -62.7607 237.819 408.042 91.9389 294.612 291.316 GPRESSURE: 297600 217.503 -127.608 156.848 44.1156 415.554 588.817 10.496 248.499 179.267 PRESSAVG: 297600 86.4389 95.4818 95.9572 129.119 -7.13435 222.185 -71.0928 12.6658 66.6255 GPRESSAVG: 297600 78.5038 104.412 97.0846 117.022 1.3183 224.599 -61.3606 16.7753 67.4873 ENERGY: 297600 2778.0147 11931.4421 6362.2051 232.1673 -122207.1592 2043.1522 718.3331 0.0000 30704.1594 -67437.6852 298.9925 -67220.6668 -67232.6045 298.7214 259.3100 270.7748 464111.6697 48.6433 49.1031 PRESSURE: 297650 -107.551 215.422 45.35 256.476 -168.878 140.003 -14.5621 467.68 -389.561 GPRESSURE: 297650 22.4201 222.857 -20.6225 122.732 -210.728 45.71 18.7186 574.763 -343.362 PRESSAVG: 297650 -44.9217 26.942 18.2006 96.6503 -87.0542 -18.4119 38.0287 106.393 2.458 GPRESSAVG: 297650 -47.6477 19.5772 14.8089 99.5775 -84.1648 -15.8311 30.6875 113.761 0.310395 ENERGY: 297650 2766.8275 12014.8540 6332.4798 256.2468 -122326.2372 1984.5834 708.9651 0.0000 30640.2111 -67622.0696 298.3698 -67405.1861 -67414.3017 298.8078 -221.9965 -177.2231 463901.5160 -43.1726 -43.8341 TCL: membrane dimensions at step 46700: {16.8534546451 -15.3125936949} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4846 4900 4915 5023 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9870 9882 9918 10035 10041 10047 10062 10095 10200 10224 10245 10332 10413 10416 10575 10671 10737 10788 10797 14871 14874 14880 14904 14925 14928 15024 15042 15054 15120 15132 15165 15267 15324 15408 15435 15492 15768 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19501 20485 22009 23656 23800 25804 27940 30783 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4459 4522 4552 4585 4627 4651 4654 4777 4789 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 9906 9909 9912 9936 9972 10011 10086 10128 10188 10215 10341 10350 10383 10461 10464 10482 10518 10560 10563 10584 10617 10698 10722 14886 14931 14949 15039 15063 15066 15087 15177 15249 15282 15288 15306 15438 15486 15489 15513 15522 15549 15612 15678 15711 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19597 19624 19633 19714 19759 19798 19900 19933 20659 20683 22231 24142 24250 24979 25456 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36567 36588 36657 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 46700 PRESSURE: 297700 50.2319 -12.8149 -62.4809 -30.3256 -222.964 -139.454 -212.323 -141.788 -205.147 GPRESSURE: 297700 -74.3558 39.471 -110.419 145.121 -246.095 -183.167 -176.607 13.3922 -19.3281 PRESSAVG: 297700 84.0126 -7.18334 89.1918 37.99 135.601 -84.9711 -8.42259 115.552 -77.1605 GPRESSAVG: 297700 89.4575 9.53799 83.4816 33.3279 126.401 -79.6959 0.878507 110.628 -71.0262 ENERGY: 297700 2740.9885 12008.9331 6393.6671 271.1702 -122239.2855 1940.9483 742.4729 0.0000 30385.4188 -67755.6866 295.8887 -67540.3922 -67543.2775 298.7074 -125.9596 -113.2596 464292.5448 47.4845 48.2773 PRESSURE: 297750 107.895 67.6427 193.219 53.2327 -30.871 76.6701 284.199 -126.312 110.67 GPRESSURE: 297750 127.474 -16.0157 226.914 64.7011 2.90947 113.397 287.268 -171.986 72.8966 PRESSAVG: 297750 -114.169 -2.99455 -196.246 22.3407 -121.913 23.1268 -192.569 -75.6001 -43.0245 GPRESSAVG: 297750 -116.426 -7.83526 -188.262 25.0247 -111.743 16.9171 -203.541 -70.7994 -51.7141 ENERGY: 297750 2806.0157 12104.5774 6302.3910 253.2058 -122537.2983 2097.3606 740.6494 0.0000 30666.7288 -67566.3696 298.6280 -67350.9755 -67355.6808 298.0578 62.5646 67.7600 463303.1612 -93.0355 -93.2942 TCL: membrane dimensions at step 46800: {16.8665632144 -15.3469341289} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4687 4726 4768 4840 4900 4915 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9918 10035 10041 10047 10062 10095 10224 10245 10275 10293 10413 10416 10575 10671 10737 10788 10797 14871 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15324 15408 15435 15492 15768 15804 16086 18952 18979 19015 19018 19114 19117 19126 19132 19300 19486 20485 22009 23035 23656 23800 25804 27940 30783 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4627 4651 4654 4777 4789 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5254 5323 5434 5548 5632 5803 5809 9906 9909 9912 9972 10011 10071 10086 10128 10188 10215 10341 10350 10383 10461 10464 10482 10560 10563 10584 10617 10698 10722 10920 11127 14886 14931 14949 15039 15063 15066 15087 15177 15249 15282 15288 15306 15363 15438 15486 15489 15513 15522 15549 15612 15615 15678 15711 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19597 19624 19714 19759 19798 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 27346 27514 28240 30792 30876 30882 32765 34726 34732 34741 36567 36588 36657 36856 39331 39532 39802 43252 43678 TCL: Reassign waters to push at step: 46800 PRESSURE: 297800 -154.952 267.828 -189.485 115.861 411.392 -104.388 4.14632 61.9936 -294.018 GPRESSURE: 297800 -152.996 444.542 -182.016 44.3671 441.229 -183.199 57.0879 -19.73 -243.936 PRESSAVG: 297800 -23.8307 223.361 -30.9541 154.477 56.4658 62.8902 56.3727 34.3538 85.5449 GPRESSAVG: 297800 -26.7809 222.663 -34.776 161.88 62.5056 61.9958 67.2889 33.0457 87.0644 ENERGY: 297800 2828.0409 11996.3699 6354.1928 239.0558 -122567.4724 2173.1604 725.4601 0.0000 30730.5349 -67520.6577 299.2493 -67303.0527 -67312.3749 299.0697 -12.5257 14.7656 463834.5666 39.3933 40.9297 PRESSURE: 297850 -318.766 190.442 225.521 159.144 -211.533 85.0927 429.786 165.663 -250.033 GPRESSURE: 297850 -265.269 254.836 181.649 165.532 -317.614 258.538 292.094 -25.4544 -158.723 PRESSAVG: 297850 -32.2151 326.636 -171.782 252.381 -45.0005 -210.884 48.4641 -28.6303 21.8026 GPRESSAVG: 297850 -30.7128 324.565 -173.461 256.894 -58.1049 -215.922 42.6608 -30.2201 31.975 ENERGY: 297850 2815.5356 12117.4840 6281.0894 255.9425 -122403.0084 1990.8669 712.5236 0.0000 30636.2726 -67593.2939 298.3314 -67379.1928 -67373.5788 299.3980 -260.1106 -247.2019 464212.4015 -18.4710 -18.9476 TCL: membrane dimensions at step 46900: {16.9090236367 -15.3707040238} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4726 4768 4840 4900 4915 5023 5083 5275 5284 5287 5422 5533 5611 5737 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10200 10245 10275 10389 10413 10416 10575 10671 10737 10788 10797 14871 14880 14889 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15372 15408 15435 15492 15768 15804 16086 18952 18979 19015 19018 19114 19117 19126 19132 19300 19486 19525 20485 21124 22009 23656 23800 25804 30783 30834 30867 30921 30945 32708 32819 34633 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4459 4522 4528 4552 4585 4627 4651 4654 4777 4789 4807 4819 4855 4897 4909 4921 4966 5002 5068 5140 5200 5224 5254 5323 5434 5548 5632 5803 9906 9909 9912 9972 10011 10071 10086 10128 10188 10215 10341 10350 10383 10464 10482 10518 10545 10560 10563 10584 10617 10698 10722 10821 10920 10977 14886 14931 14949 15039 15063 15066 15177 15249 15282 15288 15306 15420 15438 15486 15489 15513 15522 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19597 19624 19714 19759 19798 19840 19900 19933 20683 22231 24142 24250 24403 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34726 34732 34741 36567 36588 36657 39331 39532 39796 39802 40048 43252 43678 TCL: Reassign waters to push at step: 46900 PRESSURE: 297900 395.07 -190.423 -99.6867 -229.268 -35.3195 328.41 198.756 18.7488 284.62 GPRESSURE: 297900 468.822 59.6001 74.7026 -266.486 36.4228 312.054 255.329 -53.8063 186.959 PRESSAVG: 297900 48.0378 144.808 36.6538 109.195 -79.7988 230.96 294.23 128.612 2.58818 GPRESSAVG: 297900 43.8788 136.512 41.1182 103.155 -69.3337 235.048 294.085 119.049 -7.21143 ENERGY: 297900 2755.7510 12132.0798 6289.5049 244.1100 -122364.9199 2061.5443 722.3114 0.0000 30767.6001 -67392.0184 299.6103 -67176.8337 -67179.1970 299.0829 214.7902 230.7346 464204.4259 -9.7243 -10.8888 PRESSURE: 297950 293.501 -215.529 24.434 -280.693 -279.788 -49.6679 23.8173 -468.101 228.417 GPRESSURE: 297950 183.288 -170.552 -115.264 -228.185 -247.987 -26.6112 110.715 -428.085 359.529 PRESSAVG: 297950 -18.2633 11.3399 -132.324 -30.4348 16.8202 307.25 87.728 -80.2706 28.4591 GPRESSAVG: 297950 -16.5268 25.4078 -129.308 -33.2783 18.3543 304.934 82.7447 -73.358 33.0681 ENERGY: 297950 2759.4694 12059.2669 6362.3608 237.7620 -122185.9930 1931.7116 718.6823 0.0000 30873.1552 -67243.5846 300.6382 -67029.3071 -67026.5728 300.2052 80.7104 98.2768 464471.4316 9.0053 11.6319 TCL: membrane dimensions at step 47000: {16.9287183145 -15.3318010609} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4726 4768 4840 4900 4915 5041 5083 5284 5287 5422 5533 5611 5737 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10200 10224 10245 10275 10389 10413 10416 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15378 15408 15435 15492 15768 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19486 20485 21124 21406 22009 23656 23800 25804 30783 30834 30867 30894 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4459 4585 4627 4651 4654 4777 4789 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5140 5200 5224 5254 5434 5548 5632 5803 5809 9906 9909 9912 9972 10011 10086 10128 10188 10215 10341 10350 10383 10464 10518 10545 10560 10563 10584 10617 10698 10722 10821 10920 10977 14886 14931 14949 15039 15063 15066 15177 15249 15282 15288 15306 15363 15420 15438 15486 15489 15513 15522 15549 15612 15678 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19597 19624 19759 19900 19933 20659 20683 22231 24142 24250 24403 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34726 34732 34741 36567 36588 36657 36723 36744 36856 39331 39532 39796 39802 43252 43678 TCL: Reassign waters to push at step: 47000 PRESSURE: 298000 242.691 100.958 -325.443 79.8836 -8.89206 -209.369 -440.982 -401.092 110.517 GPRESSURE: 298000 269.06 -37.2391 -286.016 74.5096 8.80374 -82.1042 -337.676 -388.019 125.701 PRESSAVG: 298000 72.4923 -138.292 -158.908 -163.236 31.1639 125.324 -237.276 -222.606 -22.7032 GPRESSAVG: 298000 74.1579 -138.084 -161.489 -166.165 29.0076 142.413 -241.413 -220.958 -24.2861 TIMING: 298000 CPU: 1332.82, 0.0279101/step Wall: 1332.82, 0.0279101/step, 1.58157 hours remaining, 87871 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 298000 2745.7890 12106.1307 6328.7614 258.0743 -122387.4590 2135.1180 736.3224 0.0000 30783.4930 -67293.7703 299.7650 -67079.8958 -67075.3625 300.0887 114.7720 134.5216 464720.4971 26.9844 26.2931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 298000 WRITING COORDINATES TO DCD FILE AT STEP 298000 WRITING COORDINATES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 298050 646.825 178.789 -469.701 164.093 -273.483 95.4875 -441.027 95.118 420.706 GPRESSURE: 298050 597.569 94.2081 -309.028 63.9382 -64.489 27.9807 -422.759 -48.5921 368.616 PRESSAVG: 298050 48.329 -153.739 -292.63 -219.389 -33.1981 -40.7022 -342.221 -149.055 48.1129 GPRESSAVG: 298050 46.9648 -153.412 -282.384 -228.743 -29.939 -50.3528 -340.861 -152.825 48.0911 ENERGY: 298050 2792.4296 12230.9599 6253.7799 250.3690 -122459.6439 2293.5547 711.5804 0.0000 30813.4115 -67113.5589 300.0564 -66899.0165 -66896.8668 299.5331 264.6826 300.5652 464901.3244 21.0813 21.7056 TCL: membrane dimensions at step 47100: {16.9244811409 -15.3313468619} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4726 4768 4840 4900 4915 5083 5284 5287 5422 5533 5611 5737 5740 5827 5905 5968 6031 6037 6061 9849 9852 9882 9918 10035 10041 10047 10062 10095 10200 10245 10275 10389 10413 10416 10575 10671 10737 10788 10797 14871 14874 14880 14889 14904 14925 14928 15042 15054 15120 15132 15165 15267 15300 15324 15378 15408 15435 15492 15555 15693 15768 15804 16086 18979 19018 19114 19117 19126 19132 19270 19300 20485 21124 21406 22009 23035 23656 23800 25804 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5068 5140 5200 5221 5224 5254 5323 5434 5548 5803 5809 9906 9909 9912 9972 10011 10071 10086 10128 10188 10215 10341 10350 10383 10461 10464 10518 10545 10560 10563 10584 10617 10698 10722 10920 14886 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15363 15420 15438 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15825 15909 15984 16068 16074 16083 16104 18958 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19597 19624 19759 19798 19840 19900 19933 20659 20683 22231 24142 24250 24403 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36567 36588 36657 36723 36856 39331 39532 39796 39802 40048 43252 43678 TCL: Reassign waters to push at step: 47100 PRESSURE: 298100 316.543 1.84918 193.504 -57.452 -117.461 -315.119 137.515 27.9192 520.532 GPRESSURE: 298100 273.796 -156.056 80.3179 -26.8321 -73.2793 -258.637 -42.8414 97.6771 591.042 PRESSAVG: 298100 -70.2081 211.568 -127.778 158.004 11.1671 -224.057 -123.919 -30.0662 -90.5904 GPRESSAVG: 298100 -75.1255 197.095 -137.293 167.287 15.9494 -226.732 -127.169 -27.4581 -93.8844 ENERGY: 298100 2767.0544 12118.8511 6349.7417 264.6795 -122607.6895 2250.3955 742.8106 0.0000 30917.0404 -67197.1163 301.0655 -66979.2539 -66987.0424 300.3188 239.8712 263.8530 465522.1636 -49.8771 -51.0201 PRESSURE: 298150 -263.279 -302.54 401.472 -199.268 300.273 -222.829 171.789 -159.945 18.4793 GPRESSURE: 298150 -297.069 -313.473 365.278 -106.875 372.606 -147.799 224.995 -65.9025 22.0249 PRESSAVG: 298150 18.2925 97.206 222.031 126.967 -87.0058 -168.02 79.477 71.2214 -69.1982 GPRESSAVG: 298150 21.3512 101.682 222.293 129.121 -84.7534 -162.882 81.7938 85.5726 -75.8943 ENERGY: 298150 2780.4249 12109.2801 6342.4596 245.8380 -122450.3926 2051.8772 713.0745 0.0000 30950.7187 -67256.7197 301.3935 -67037.8306 -67045.1622 301.0737 18.4913 32.5205 465964.9920 -45.9705 -46.4322 TCL: membrane dimensions at step 47200: {16.9686990028 -15.3010885884} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4726 4768 4840 4900 4915 5023 5083 5284 5287 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9918 9999 10035 10041 10047 10062 10095 10200 10245 10275 10293 10389 10413 10416 10671 10737 10788 10797 14871 14874 14880 14889 14904 14925 14928 15042 15054 15120 15132 15165 15225 15267 15300 15372 15408 15435 15492 15555 15768 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19501 20485 21124 22009 23035 23656 23800 25804 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4459 4522 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5068 5140 5200 5254 5323 5434 5548 5803 5809 9906 9909 9912 9972 10011 10071 10086 10128 10188 10215 10341 10350 10383 10461 10464 10518 10545 10560 10563 10584 10617 10698 10722 14886 14931 14949 15039 15063 15066 15177 15249 15282 15288 15306 15363 15486 15489 15513 15522 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18958 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19597 19624 19714 19759 19840 19900 19933 20659 20683 22231 24142 24250 24979 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 34741 36567 36588 36657 36723 36856 39331 39532 39796 39802 43252 43678 TCL: Reassign waters to push at step: 47200 PRESSURE: 298200 -635.044 -252.943 616.934 -163.794 -57.5633 327.488 343.527 -153.138 -300.495 GPRESSURE: 298200 -650.648 -328.98 690.628 -118.223 -50.5859 314.717 306.697 -287.293 -236.621 PRESSAVG: 298200 8.22861 -41.5333 386.448 62.8403 -11.1819 239.358 61.693 14.6042 34.8193 GPRESSAVG: 298200 2.53795 -39.4086 384.796 66.6567 -8.60237 225.55 52.7693 10.1519 33.6022 ENERGY: 298200 2805.5901 11997.3728 6346.8586 239.2838 -122138.3082 1933.3434 715.4038 0.0000 30880.0115 -67220.4441 300.7049 -67009.7391 -66990.2427 300.9137 -331.0343 -312.6182 466168.0118 10.6220 9.1793 PRESSURE: 298250 -564.805 123.6 230.864 36.637 116.85 -172.088 28.9165 -364.567 -126.181 GPRESSURE: 298250 -475.984 105.361 215.812 -58.9366 218.137 -187.928 68.4761 -292.988 -245.719 PRESSAVG: 298250 -38.7707 36.0852 355.86 32.4621 -63.9297 215.112 173.058 -182.061 69.7864 GPRESSAVG: 298250 -36.8229 35.5784 352.978 23.1261 -61.7058 210.656 183.935 -177.453 73.6008 ENERGY: 298250 2861.4863 12065.0399 6339.2528 258.0397 -122436.6329 2220.7659 735.3043 0.0000 30730.4177 -67226.3262 299.2482 -67010.4752 -67012.0367 300.2488 -191.3783 -167.8554 465826.6512 -10.9714 -8.3093 TCL: membrane dimensions at step 47300: {16.9932639838 -15.3009762838} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4663 4726 4768 4840 4846 4900 4915 5023 5083 5284 5287 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9918 9999 10035 10041 10047 10062 10095 10200 10275 10293 10332 10389 10413 10416 10575 10671 10737 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15042 15054 15120 15132 15165 15225 15267 15300 15324 15372 15408 15492 15768 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 20485 21124 21406 22009 23656 23800 25804 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4459 4522 4585 4627 4651 4654 4777 4807 4819 4855 4897 4921 4966 5002 5068 5140 5200 5224 5254 5323 5434 5548 5632 5803 5809 9894 9906 9909 9912 9972 10011 10086 10128 10188 10215 10341 10350 10383 10464 10482 10560 10563 10584 10617 10698 10722 14886 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15363 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15825 15909 15984 16068 16074 16083 16104 18958 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19597 19624 19714 19759 19798 19840 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36567 36588 36657 36723 36856 39331 39532 39796 39802 43252 43678 45274 TCL: Reassign waters to push at step: 47300 PRESSURE: 298300 -211.03 -107.107 -303.439 -378.787 343.022 109.807 -372.142 -153.193 45.457 GPRESSURE: 298300 -203.313 -12.3142 -267.066 -437.329 405.079 148.629 -444.701 -112.148 4.61335 PRESSAVG: 298300 -16.9558 -73.0436 215.877 -237.696 -29.1205 -1.9011 45.8156 -180.43 9.41625 GPRESSAVG: 298300 -13.6367 -75.7424 222.46 -237.596 -32.1029 11.1385 28.9991 -196.479 7.19526 ENERGY: 298300 2778.7397 12055.2199 6317.8348 254.8763 -122357.5093 2253.3429 693.5529 0.0000 30729.4583 -67274.4846 299.2389 -67057.8751 -67062.6476 300.3719 59.1495 68.7931 465871.7113 -12.2200 -12.8481 PRESSURE: 298350 14.1176 -15.3683 -497.364 -310.456 381.642 104.028 -323.766 7.01912 -541.395 GPRESSURE: 298350 31.9444 48.6134 -570.37 -195.861 355.326 105.03 -217.681 -25.4505 -462.392 PRESSAVG: 298350 -42.1625 133.456 -243.18 -207.935 36.6491 -115.879 -162.259 -296.414 -27.4826 GPRESSAVG: 298350 -45.8886 137.301 -250.755 -196.108 38.5533 -112.174 -156.734 -283.171 -26.2994 ENERGY: 298350 2817.3515 11997.5996 6314.5475 246.9062 -122420.2767 2130.8431 718.0654 0.0000 30762.4258 -67432.5376 299.5599 -67215.4109 -67221.5565 300.0401 -48.5453 -25.0405 465258.0911 -10.9986 -11.2116 TCL: membrane dimensions at step 47400: {16.9784208616 -15.295121704} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4663 4726 4768 4840 4846 4900 4915 5041 5083 5275 5284 5287 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9918 9999 10035 10041 10047 10062 10095 10245 10275 10293 10389 10413 10416 10575 10671 10779 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15042 15054 15120 15132 15165 15225 15267 15300 15324 15408 15492 15768 15804 16086 16242 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 21124 21406 22009 23656 23800 25804 27940 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4777 4807 4819 4855 4897 4921 4966 5062 5068 5140 5200 5254 5323 5434 5548 5632 5803 5809 9894 9906 9909 9912 9972 10011 10086 10128 10188 10215 10287 10341 10350 10383 10464 10482 10560 10563 10584 10617 10698 10722 10920 14886 14931 14949 15039 15063 15066 15102 15177 15186 15249 15282 15288 15306 15363 15420 15486 15489 15513 15522 15549 15612 15615 15642 15678 15825 15909 15984 16068 16074 16083 16104 18958 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19597 19624 19714 19759 19798 19840 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 26293 27346 30792 30876 30882 32765 32894 34603 34726 34732 36567 36588 36657 36723 39331 39532 39796 39802 43252 43678 45274 TCL: Reassign waters to push at step: 47400 PRESSURE: 298400 567.331 294.399 -111.57 439.229 -429.586 -116.16 10.0579 -49.6258 496.6 GPRESSURE: 298400 529.744 107.281 -30.0231 315.832 -230.9 -134.754 -122.075 -154.292 366.804 PRESSAVG: 298400 49.8467 -16.8038 -440.654 -118.938 -69.356 -58.8335 -244.447 -99.6276 -55.0013 GPRESSAVG: 298400 47.2131 -11.1849 -442.56 -132.968 -70.5151 -69.3337 -238.924 -101.927 -58.8073 ENERGY: 298400 2778.9117 11927.4755 6298.1452 252.4132 -122221.2189 2036.0825 715.5676 0.0000 30790.8192 -67421.8040 299.8364 -67207.5538 -67206.1158 299.2068 211.4487 221.8826 464890.1870 -24.8369 -27.3698 PRESSURE: 298450 498.085 14.158 -118.46 208.555 451.036 -609.556 88.4892 -445.551 400.612 GPRESSURE: 298450 535.613 38.8736 -88.0519 88.3803 485.575 -423.74 81.471 -364.194 437.151 PRESSAVG: 298450 -16.9628 -73.0175 -84.2635 118.02 93.7866 -262.633 25.365 -100.496 -6.74213 GPRESSAVG: 298450 -18.37 -76.589 -74.5081 113.711 98.6625 -262.652 15.9414 -100.743 -12.5249 ENERGY: 298450 2744.0418 12089.3108 6283.9428 247.6074 -122287.9149 2018.6985 714.8053 0.0000 30744.7823 -67444.7260 299.3881 -67225.4707 -67242.5680 298.7480 449.9109 486.1132 464510.1158 23.3605 22.5892 TCL: membrane dimensions at step 47500: {16.9400053616 -15.3108514578} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4633 4660 4663 4726 4768 4840 4846 4900 4915 5041 5083 5275 5284 5287 5422 5533 5611 5737 5827 5905 5968 6031 6037 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10200 10245 10275 10293 10389 10413 10416 10575 10662 10671 10737 10779 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15024 15042 15054 15120 15132 15165 15225 15267 15300 15324 15408 15492 15768 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 21124 21406 22009 23656 23800 25804 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5224 5254 5323 5434 5548 5632 5803 5809 9894 9906 9909 9912 9972 10011 10053 10071 10086 10128 10188 10215 10341 10350 10383 10461 10464 10482 10560 10563 10584 10617 10698 10722 10920 14886 14919 14931 14949 15039 15063 15066 15087 15177 15186 15249 15282 15288 15306 15363 15420 15486 15489 15513 15522 15549 15612 15615 15642 15678 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20659 20683 22231 24142 24250 24979 25330 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 32894 34603 34726 34732 36567 36588 36657 39331 39532 39796 39802 43252 43678 TCL: Reassign waters to push at step: 47500 PRESSURE: 298500 -446.653 -218.641 97.2305 155.293 -603.78 64.2966 137.52 378.128 -486.133 GPRESSURE: 298500 -467.796 -243.747 150.188 259.599 -490.739 -52.8408 76.9584 297.564 -533.936 PRESSAVG: 298500 40.8043 -104.37 34.5803 226.319 -45.2771 -252.052 239.007 -16.2633 76.3521 GPRESSAVG: 298500 49.9616 -100.454 28.0692 232.918 -54.898 -244.064 242.432 -13.662 74.9535 TIMING: 298500 CPU: 1346.76, 0.0278832/step Wall: 1346.76, 0.0278832/step, 1.57618 hours remaining, 87753 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 298500 2822.6444 11894.1583 6258.5975 242.0856 -122153.1889 2066.0380 697.0688 0.0000 30724.6761 -67447.9201 299.1923 -67233.7202 -67235.4071 299.2568 -512.1886 -497.4905 465020.7303 23.9598 23.3391 PRESSURE: 298550 -440.672 -212.225 153.268 -132.715 354.895 -139.425 -13.9008 -171.728 282.973 GPRESSURE: 298550 -415.418 -226.003 -10.5659 -167.441 374.729 -122.996 47.9072 -257.665 295.576 PRESSAVG: 298550 44.0402 -167.189 78.5817 85.5416 70.9584 -285.815 34.1203 -165.38 -40.5403 GPRESSAVG: 298550 42.611 -156.571 81.0561 84.0416 73.8582 -288.704 32.1563 -170.824 -42.1721 ENERGY: 298550 2730.3953 11984.0389 6304.0882 266.0759 -122068.3692 1963.8118 707.6003 0.0000 30670.2026 -67442.1561 298.6618 -67228.0233 -67230.3976 298.7668 65.7318 84.9622 464357.8239 24.8194 24.7657 TCL: membrane dimensions at step 47600: {16.9401752834 -15.302771779} TCL: Waters to push Up: 4435 4453 4474 4525 4549 4561 4564 4573 4594 4660 4726 4768 4840 4846 4900 4915 5083 5284 5287 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10056 10062 10095 10200 10245 10275 10293 10332 10389 10413 10416 10575 10662 10671 10788 10797 14871 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15225 15267 15300 15324 15408 15492 15555 15768 15804 16086 18949 18979 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 20485 21124 22009 23656 23800 25804 27940 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5224 5254 5434 5548 5803 5809 9894 9906 9909 9912 9972 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10518 10560 10563 10584 10617 10698 10722 10920 14886 14931 14949 15039 15063 15066 15102 15177 15186 15249 15282 15288 15306 15363 15420 15486 15489 15513 15522 15549 15612 15615 15642 15678 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19759 19798 19840 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 34741 36567 36588 36657 36723 39331 39532 39796 39802 43252 43678 TCL: Reassign waters to push at step: 47600 PRESSURE: 298600 -103.037 -109.466 355.94 -252.275 -64.1372 128.024 188.045 -79.6931 305.868 GPRESSURE: 298600 -25.9215 -143.473 321.3 -155.6 -9.81535 177.123 283.51 -3.0821 253.213 PRESSAVG: 298600 -16.4107 31.6956 209.827 -65.822 -9.37077 -2.99858 34.3491 -127.145 -7.3334 GPRESSAVG: 298600 -14.0763 17.4264 211.686 -52.8401 -7.38531 1.11369 39.3227 -119.443 -14.0005 ENERGY: 298600 2710.1082 11948.8575 6322.1289 255.6667 -122286.8288 2075.6990 691.0101 0.0000 30677.1486 -67606.2097 298.7295 -67392.2524 -67389.1805 298.3580 46.2315 72.4921 463848.6109 -11.0383 -11.8207 PRESSURE: 298650 546.984 158.844 66.8599 101.808 -330.315 229.268 -52.6467 206.533 376.322 GPRESSURE: 298650 653.115 28.8165 -7.14334 20.082 -306.522 134.504 -46.0953 128.542 369.117 PRESSAVG: 298650 35.0132 -72.6559 133.109 -189.285 -42.2618 92.1911 -8.83376 -29.8866 56.3228 GPRESSAVG: 298650 29.6158 -62.699 136.441 -206.019 -38.4732 98.0412 -16.6361 -42.4372 59.4584 ENERGY: 298650 2749.7603 11957.1402 6331.1985 257.9579 -122214.8015 2057.9197 717.7370 0.0000 30655.9039 -67487.1842 298.5226 -67274.5207 -67269.0558 298.6448 197.6634 238.5701 463350.3762 16.3581 16.8670 TCL: membrane dimensions at step 47700: {16.9489784589 -15.3484402595} TCL: Waters to push Up: 4435 4453 4465 4474 4498 4525 4549 4561 4564 4573 4594 4660 4663 4726 4768 4840 4900 4915 5083 5284 5287 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9882 9888 9918 9999 10035 10041 10047 10056 10062 10095 10245 10275 10293 10389 10413 10416 10662 10671 10788 10797 14871 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15225 15267 15300 15324 15408 15492 15555 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19300 19525 19540 20278 20485 21124 22009 23656 23800 25804 27940 30783 30834 30867 30894 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5140 5200 5224 5254 5323 5434 5548 5632 5803 9894 9906 9909 9912 9972 10011 10053 10086 10128 10188 10215 10341 10350 10383 10461 10464 10482 10518 10560 10563 10584 10617 10698 10722 10920 14886 14931 14949 15039 15063 15066 15087 15102 15177 15249 15282 15288 15306 15363 15396 15420 15486 15489 15513 15522 15549 15612 15615 15642 15678 15711 15825 15909 15984 16068 16074 16083 16104 18982 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19588 19594 19624 19759 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36567 36588 36657 36723 39331 39532 39796 39802 43252 43678 TCL: Reassign waters to push at step: 47700 PRESSURE: 298700 401.19 -340.956 -265.676 -428.395 52.4011 199.517 -192.747 351.014 -465.356 GPRESSURE: 298700 466.297 -195.171 -421.261 -560.141 69.7482 129.315 13.8428 338.608 -474.181 PRESSAVG: 298700 56.3834 -11.0457 -2.77134 -74.0556 -17.0871 145.033 -19.1704 157.804 -14.253 GPRESSAVG: 298700 54.5815 -21.7081 -17.665 -73.2549 -17.887 135.036 -12.1009 161.904 -12.9011 ENERGY: 298700 2745.7488 11945.5829 6320.0492 255.1908 -122102.3013 1919.4332 685.4505 0.0000 30780.0316 -67450.8143 299.7313 -67237.7915 -67231.0267 298.9591 -3.9216 20.6215 463656.2429 8.3478 7.9311 PRESSURE: 298750 -480.928 -96.8433 267.378 -168.526 133.541 163.632 444.099 207.713 -298.893 GPRESSURE: 298750 -373.687 70.9098 191.328 -147.296 36.5039 117.324 401.149 219.627 -292.738 PRESSAVG: 298750 12.6051 68.6688 -117.329 -43.0416 43.153 43.2618 104.929 201.218 79.9201 GPRESSAVG: 298750 15.118 63.6898 -111.054 -36.6114 47.6564 41.57 99.7706 201.136 75.2565 ENERGY: 298750 2806.9833 11952.9260 6355.4299 235.8724 -121952.4923 1807.4179 714.7956 0.0000 30708.9505 -67370.1167 299.0392 -67154.0473 -67162.7018 298.8414 -215.4270 -209.9736 463860.8486 45.2261 46.0103 TCL: membrane dimensions at step 47800: {16.9065147997 -15.3003940726} TCL: Waters to push Up: 4435 4453 4465 4474 4498 4525 4549 4564 4573 4594 4660 4663 4726 4768 4840 4900 4915 5083 5284 5287 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10245 10293 10389 10413 10416 10662 10671 10788 10797 14871 14874 14880 14904 14910 14925 14928 14979 15042 15054 15120 15132 15165 15225 15267 15300 15324 15408 15492 15555 15768 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 19540 20278 20485 21124 22009 23656 23800 25804 30783 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36669 39217 TCL: Waters to push Down: 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5224 5254 5323 5395 5434 5548 5803 5809 9894 9906 9909 9912 9972 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10563 10617 10698 10722 10920 11127 14886 14913 14949 15039 15063 15066 15177 15186 15249 15282 15288 15306 15363 15420 15486 15489 15513 15522 15549 15612 15615 15642 15678 15825 15909 15984 16068 16074 16083 16104 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19759 19840 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36567 36588 36657 36723 39331 39532 39796 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 47800 PRESSURE: 298800 396.451 74.0255 192.41 118.584 91.4911 82.699 29.0877 -151.257 1441.07 GPRESSURE: 298800 409.091 115.189 217.854 152.154 165.347 173.508 81.8199 -129.66 1452.13 PRESSAVG: 298800 -4.09797 27.2811 92.4643 7.30084 -36.2391 -56.4617 103.52 -157.104 -14.295 GPRESSAVG: 298800 -6.77659 35.0693 89.3934 -0.821747 -31.0275 -49.6823 97.0707 -161.799 -17.0189 ENERGY: 298800 2733.2151 11972.1510 6305.2378 222.2631 -121962.0978 1891.3848 715.6538 0.0000 30622.5421 -67499.6502 298.1977 -67283.8198 -67289.9196 298.4913 643.0033 675.5242 463862.2800 -18.2107 -18.2743 PRESSURE: 298850 -335.891 56.4448 242.288 10.1723 -677.686 15.0433 -51.1527 -214.113 -234.888 GPRESSURE: 298850 -381.744 -209.918 337.502 37.2226 -575.005 104.044 -46.6436 -320.62 -231.016 PRESSAVG: 298850 18.6619 -18.3646 207.007 38.3397 8.77201 36.7084 -25.2591 -204.028 -14.6008 GPRESSAVG: 298850 23.6688 -23.8667 212.853 41.1112 -1.54837 27.4922 -23.6954 -198.997 -13.127 ENERGY: 298850 2812.3432 12018.5054 6285.9004 265.5800 -121794.0571 1575.8329 709.5996 0.0000 30752.1623 -67374.1334 299.4600 -67160.4272 -67157.9244 299.6710 -416.1549 -395.9218 464379.6679 4.2777 2.9978 TCL: membrane dimensions at step 47900: {16.9144928952 -15.3081620253} TCL: Waters to push Up: 4435 4453 4474 4498 4525 4549 4564 4573 4594 4660 4726 4768 4840 4900 4915 5041 5083 5284 5287 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10245 10275 10389 10401 10413 10416 10662 10671 10737 10788 10797 14871 14874 14880 14904 14910 14925 14928 14979 15042 15054 15120 15132 15165 15225 15267 15300 15324 15372 15408 15492 15555 15768 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 20485 21124 22009 23656 23800 25804 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4459 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5254 5290 5434 5548 5803 5809 9894 9906 9909 9912 9936 9972 10011 10053 10071 10128 10188 10215 10341 10350 10383 10464 10482 10560 10563 10584 10617 10698 10722 10920 14886 14913 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15363 15420 15486 15489 15513 15522 15549 15612 15615 15642 15678 15825 15909 15984 16068 16074 16083 16104 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19759 19798 19840 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36567 36588 36657 36723 39331 39532 39796 39802 40048 43252 43678 TCL: Reassign waters to push at step: 47900 PRESSURE: 298900 184.372 158.334 -113.348 -46.1102 52.6738 -82.2049 -208.816 -124.895 -273.13 GPRESSURE: 298900 292.492 115.117 -242.888 -2.73531 -80.4848 -62.4601 -73.7857 -170.743 -220.816 PRESSAVG: 298900 99.1506 56.8076 102.077 -82.6884 -56.7201 126.68 -197.061 -24.0839 8.36175 GPRESSAVG: 298900 96.7508 52.8986 98.8822 -83.8411 -59.7333 123.937 -187.032 -28.9282 12.0963 ENERGY: 298900 2705.0714 11928.3158 6326.1765 241.7298 -121907.3645 1842.1690 696.3140 0.0000 30675.3963 -67492.1917 298.7124 -67281.8613 -67265.9328 298.3591 -12.0282 -2.9363 463703.7945 16.9308 16.3713 PRESSURE: 298950 59.6807 54.0318 -277.754 120.844 -22.4742 56.6371 256.553 -113.336 573.042 GPRESSURE: 298950 166.401 152.22 -207.355 274.92 -9.53989 -38.2267 264.253 -145.967 540.25 PRESSAVG: 298950 4.94327 186.711 -152.244 89.1522 -12.6014 87.3595 82.5222 -21.7694 -65.7227 GPRESSAVG: 298950 2.60032 203.017 -154.903 74.2159 -13.9343 90.2564 75.323 -15.6322 -68.7626 ENERGY: 298950 2708.8790 12025.6529 6340.7957 249.0872 -122440.3588 2238.2538 721.1296 0.0000 30705.6682 -67450.8923 299.0072 -67237.8038 -67233.5941 298.3627 203.4162 232.3703 463057.6714 -24.4603 -26.6988 TCL: membrane dimensions at step 48000: {16.8761102046 -15.2719665529} TCL: Waters to push Up: 4435 4453 4474 4498 4525 4549 4561 4564 4573 4594 4660 4663 4726 4768 4840 4900 4915 5083 5275 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10245 10275 10389 10401 10413 10416 10662 10671 10788 10797 14871 14874 14880 14904 14925 14928 15042 15054 15120 15132 15165 15225 15267 15300 15324 15372 15378 15408 15492 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 20485 22009 23656 23800 25804 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4627 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5140 5200 5224 5254 5290 5434 5548 5803 5809 9894 9906 9909 9912 9936 9972 10011 10053 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10617 10698 10722 14886 14913 14931 14949 15039 15063 15066 15087 15177 15249 15282 15288 15306 15420 15486 15489 15513 15522 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19333 19411 19477 19519 19531 19537 19588 19624 19759 19798 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 27346 27514 30792 30876 30882 32765 34603 34726 34732 36567 36588 36657 36723 39331 39532 39796 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 48000 WRITING COORDINATES TO DCD FILE AT STEP 299000 WRITING COORDINATES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 299000 -322.27 -40.9895 -453.262 208.231 -64.5 -295.149 108.772 -143.338 -86.8053 GPRESSURE: 299000 -424.508 -70.468 -532.408 205.491 -18.2318 -240.4 194.56 -224.658 18.2843 PRESSAVG: 299000 -31.847 -80.8148 -371.283 106.093 -12.9072 -195.461 234.746 -217.926 22.995 GPRESSAVG: 299000 -30.8203 -82.4173 -380.724 123.38 -13.6453 -191.661 236.622 -221.525 17.0891 TIMING: 299000 CPU: 1360.72, 0.0279118/step Wall: 1360.72, 0.0279118/step, 1.57391 hours remaining, 87993 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 299000 2659.1551 12073.1870 6338.2599 250.7464 -122221.3101 1976.8038 724.5872 0.0000 30755.6569 -67442.9138 299.4940 -67227.9714 -67229.2966 299.4269 -157.8586 -141.4851 463833.8316 -7.2531 -9.1255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 299000 PRESSURE: 299050 508.057 -107.47 -354.864 -151.125 702.619 -405.938 -94.2592 -193.148 -36.2926 GPRESSURE: 299050 523.499 -175.602 -318.085 14.4169 688.203 -487.763 -75.0756 -96.0518 27.3476 PRESSAVG: 299050 -27.1889 -235.425 -300.659 -115.026 28.4795 -119.605 102.793 93.1717 -46.2434 GPRESSAVG: 299050 -27.4685 -233.962 -294.731 -127.016 19.7139 -113.792 110.7 88.6997 -34.8968 ENERGY: 299050 2686.9481 12001.9179 6340.6155 246.9151 -122128.8244 2107.7272 737.0311 0.0000 30729.0725 -67278.5969 299.2351 -67062.5761 -67069.5571 299.1685 391.4609 413.0162 463656.5799 -14.9842 -14.2171 TCL: membrane dimensions at step 48100: {16.8860020673 -15.3276550848} TCL: Waters to push Up: 4435 4453 4474 4498 4525 4549 4561 4564 4573 4594 4660 4663 4726 4768 4840 4900 4915 5083 5284 5422 5533 5611 5737 5827 5905 5968 6031 6055 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10245 10275 10293 10389 10413 10416 10575 10671 10788 10797 14871 14874 14880 14925 14928 15042 15054 15120 15132 15165 15267 15300 15372 15408 15492 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 20485 21124 22009 23656 23800 25804 26755 27940 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5254 5290 5434 5548 5803 5809 9906 9909 9912 9972 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10584 10617 10698 10722 10920 14886 14913 14919 14931 14949 15039 15063 15066 15177 15249 15282 15288 15306 15363 15420 15471 15486 15489 15513 15522 15549 15612 15615 15642 15678 15825 15909 15984 16068 16074 16083 16104 18982 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19324 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19840 19900 19933 20659 20683 22231 24142 24250 24979 25423 25456 27346 28240 30792 30876 30882 32765 34603 34726 34732 36567 36588 36657 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 48100 PRESSURE: 299100 -57.1157 -2.07295 -7.25252 -55.8846 -347.673 -26.6096 0.437764 69.8667 -343.538 GPRESSURE: 299100 38.5412 33.8331 21.4833 -83.6301 -230.889 77.5849 -136.392 86.2676 -448.746 PRESSAVG: 299100 21.6992 -18.6689 -97.0303 -85.4333 -70.18 -139.301 0.13015 4.70006 -34.098 GPRESSAVG: 299100 31.8863 -22.9826 -88.1543 -71.8508 -69.3319 -150.37 -5.19511 24.8982 -49.7971 ENERGY: 299100 2746.5844 12083.1861 6315.2947 242.8614 -121924.2187 1791.8269 716.6057 0.0000 30797.1468 -67230.7127 299.8980 -67016.6886 -67012.6943 299.2576 -249.4424 -213.6981 465235.0211 -27.5263 -29.0809 PRESSURE: 299150 322.638 305.186 9.63223 408.078 -151.742 193.865 0.772821 71.3943 65.2695 GPRESSURE: 299150 250.136 172.182 -11.6467 233.122 57.8219 138.863 -43.0104 168.743 57.2139 PRESSAVG: 299150 149.849 165.436 59.3711 181.759 24.7822 19.4191 22.2918 -4.43869 14.3274 GPRESSAVG: 299150 139.508 162.816 59.3046 166.568 32.1013 12.882 22.2068 -14.0403 23.4051 ENERGY: 299150 2795.1583 11986.6721 6315.1924 243.3864 -122155.0791 1947.8346 711.4685 0.0000 30918.8441 -67236.5228 301.0831 -67021.1108 -67023.1340 300.1962 78.7216 121.7239 464779.9438 62.9861 65.0047 TCL: membrane dimensions at step 48200: {16.9111014249 -15.3149684822} TCL: Waters to push Up: 4435 4453 4498 4525 4549 4564 4573 4594 4660 4726 4768 4840 4900 4915 5083 5284 5422 5533 5611 5737 5827 5905 5968 6031 6055 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10125 10245 10275 10293 10389 10413 10416 10671 10737 10788 10797 14871 14874 14880 14925 14928 14979 15024 15036 15042 15054 15120 15132 15165 15225 15267 15300 15324 15372 15408 15492 15768 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 20485 21124 22009 23656 23800 25804 26755 27940 30783 30834 30867 30921 30945 32708 32792 32819 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5140 5200 5224 5254 5548 5803 5809 9906 9909 9912 9972 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10617 10698 10722 10920 14886 14931 14949 15039 15063 15066 15177 15249 15282 15288 15306 15420 15486 15489 15513 15522 15549 15612 15615 15642 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20659 20683 22231 22870 24142 24250 24979 25423 25456 27346 27514 30792 30876 30882 30897 32765 34603 34726 34732 36567 36588 36657 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 48200 PRESSURE: 299200 45.7951 -40.6468 -293.184 -59.6964 -73.3217 -30.0139 -145.937 16.4169 393.228 GPRESSURE: 299200 40.6793 80.6351 -345.359 -27.5746 -182.946 24.3245 -77.4227 136.724 560.514 PRESSAVG: 299200 -45.444 154.188 -170.508 258.866 -14.3691 -128.872 -110.945 -166.936 40.8398 GPRESSAVG: 299200 -40.6032 154.465 -179.556 272.695 -24.0309 -132.556 -96.8795 -161.041 36.4974 ENERGY: 299200 2711.0831 12095.4132 6273.2137 240.2697 -122358.0532 2094.0680 730.0469 0.0000 30955.9154 -67258.0431 301.4441 -67042.8058 -67043.8548 300.3933 121.9005 139.4158 464910.0466 -6.3245 -9.3789 PRESSURE: 299250 -824 44.1726 -127.932 -100.942 -206.928 -243.39 247.032 -207.827 83.2451 GPRESSURE: 299250 -785.721 31.6017 -108.404 -41.7203 -74.1803 -381.54 104.511 -196.871 20.2834 PRESSAVG: 299250 -9.65594 109.558 -375.552 -2.65711 -15.3884 -116.323 -71.1684 -55.4443 1.99169 GPRESSAVG: 299250 -18.0546 109.854 -367.537 -8.44002 -8.7068 -114.621 -74.0249 -60.3346 2.58477 ENERGY: 299250 2844.9623 12032.4937 6289.6370 249.7703 -122158.8714 1980.6126 716.8948 0.0000 30882.2933 -67162.2075 300.7271 -66947.0896 -66943.7270 300.3293 -315.8942 -279.8728 465628.4846 -7.6842 -8.0589 TCL: membrane dimensions at step 48300: {16.9147733811 -15.3690951269} TCL: Waters to push Up: 4435 4453 4465 4474 4498 4525 4549 4564 4573 4594 4660 4726 4768 4840 4846 4900 4915 5083 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10125 10245 10275 10293 10332 10389 10413 10416 10671 10737 10788 10797 14871 14874 14880 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15372 15378 15408 15492 15768 15804 16086 18979 19015 19018 19114 19117 19126 19132 19300 19315 19525 19540 20485 21124 21406 22009 23656 23800 25804 27940 30783 30834 30867 30921 30945 32708 32792 32819 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5224 5254 5290 5548 5803 5809 9894 9906 9909 9912 9936 9954 9972 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10464 10482 10560 10563 10617 10698 10722 10920 14886 14913 14919 14931 14949 15039 15063 15066 15177 15249 15282 15288 15306 15420 15471 15486 15489 15513 15522 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19099 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20659 20683 22231 22870 24142 24250 24979 25423 25456 26293 27346 27514 30792 30876 30882 30897 32765 34603 34726 34732 36567 36588 36657 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 48300 PRESSURE: 299300 177.2 -76.5615 -455.583 -161.893 -408.726 -315.271 -33.7481 -138.955 65.396 GPRESSURE: 299300 252.675 -64.431 -627.553 -152.539 -468.785 -351.734 77.2162 16.4949 69.7465 PRESSAVG: 299300 -47.8495 -1.27929 -378.431 -98.0625 -37.7195 -14.0082 75.112 69.8231 15.8737 GPRESSAVG: 299300 -47.4585 -3.88052 -384.658 -103.472 -37.0029 -10.861 74.2984 68.5313 21.5742 ENERGY: 299300 2822.9781 12063.1429 6371.1324 245.0711 -122383.1028 2134.2430 739.0542 0.0000 30812.8832 -67194.5978 300.0512 -66978.8605 -66976.1479 300.8144 -55.3766 -48.7879 465573.0990 -23.2318 -20.9624 PRESSURE: 299350 185.738 -319.533 481.783 -419.161 336.925 -16.276 586.806 109.264 331.295 GPRESSURE: 299350 165.227 -277.16 400.773 -420.679 369.536 -81.797 439.996 265.586 363.516 PRESSAVG: 299350 77.7967 -14.994 -81.2285 -131.411 -67.0396 -233.693 182.951 -30.2084 4.49597 GPRESSAVG: 299350 78.9655 -14.0498 -63.8808 -129.54 -72.6447 -237.847 180.426 -22.6137 11.3816 ENERGY: 299350 2694.5448 11928.6355 6292.7922 258.7567 -122246.3604 2163.6255 715.5577 0.0000 30916.3928 -67276.0552 301.0592 -67060.9793 -67056.7952 300.1757 284.6526 299.4261 464845.8895 5.0844 5.9008 LDB: TIME 1380.82 LOAD: AVG 2.57571 MAX 2.68694 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.68891 LDB: TIME 1380.82 LOAD: AVG 2.57571 MAX 2.62675 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.68891 TCL: membrane dimensions at step 48400: {16.9382246328 -15.3580093797} TCL: Waters to push Up: 4435 4453 4465 4498 4525 4549 4564 4573 4594 4660 4663 4726 4768 4840 4846 4900 4915 5041 5083 5275 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10095 10200 10245 10275 10293 10332 10389 10413 10416 10578 10671 10737 10788 10797 14874 14880 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15372 15378 15408 15492 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20485 21124 22009 23656 25804 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5140 5200 5224 5254 5290 5434 5548 5803 5809 9894 9906 9909 9912 9936 9972 10011 10053 10071 10128 10215 10320 10341 10350 10383 10461 10464 10560 10563 10617 10698 10722 14886 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15612 15615 15678 15825 15984 16068 16074 16083 16104 18982 19030 19048 19060 19099 19141 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20659 20683 22231 22870 24142 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36588 36657 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 48400 PRESSURE: 299400 -22.4332 243.108 213.539 177.927 -40.124 119.944 -160.266 -186.511 65.9021 GPRESSURE: 299400 19.2499 143.809 204.871 220.87 -52.6589 60.2746 -232.694 -115.207 79.8417 PRESSAVG: 299400 23.2978 1.09436 373.658 -89.6259 36.5261 43.6691 216.614 -15.4178 84.75 GPRESSAVG: 299400 24.6056 1.33205 358.602 -101.962 37.6133 42.9992 214.421 -19.2669 79.0947 ENERGY: 299400 2795.8572 12014.0516 6349.2522 260.4772 -122082.2210 1942.4732 729.1933 0.0000 30755.8279 -67235.0885 299.4956 -67018.3171 -67018.6085 300.5270 1.1150 15.4776 465308.0619 48.1913 47.1045 PRESSURE: 299450 -312.61 157.591 101.468 80.4451 -315.468 253.44 -112.748 -259.648 26.4493 GPRESSURE: 299450 -120.311 209.456 136.216 208.225 -376.403 240.412 -99.01 -218.669 -14.4557 PRESSAVG: 299450 -36.0981 156.975 259.036 102.738 39.4279 115.107 -31.695 -304.063 -39.9629 GPRESSAVG: 299450 -26.55 155.648 261.568 110.582 37.7764 119.042 -26.0946 -296.934 -51.7515 ENERGY: 299450 2752.8345 12187.9671 6327.6977 261.1713 -122240.4698 1981.6776 736.6662 0.0000 30745.4064 -67247.0489 299.3942 -67026.5375 -67039.4558 299.5668 -200.5430 -170.3898 464322.4438 -12.2110 -13.5084 TCL: membrane dimensions at step 48500: {16.9389132506 -15.3242466389} TCL: Waters to push Up: 4435 4453 4525 4549 4564 4573 4594 4660 4663 4726 4768 4840 4846 4900 4915 5041 5083 5275 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10293 10389 10413 10416 10575 10671 10737 10788 10797 14871 14874 14880 14904 14925 14928 14979 15024 15042 15054 15120 15132 15165 15267 15300 15324 15372 15408 15492 15555 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20485 21124 21406 22009 23656 23800 25804 30783 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4891 4909 4921 4966 5062 5068 5140 5200 5224 5254 5290 5434 5548 5803 5809 9906 9909 9912 9936 9972 10011 10053 10128 10188 10215 10320 10341 10350 10383 10482 10560 10563 10617 10698 10722 10821 10986 11127 14886 14913 14919 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 19030 19048 19060 19099 19141 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20659 20683 22231 24142 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34690 34726 34732 36567 36588 36657 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 48500 PRESSURE: 299500 -75.3187 -202.59 -189.48 -186.397 -257.649 309.302 29.2202 -19.6639 512.816 GPRESSURE: 299500 -140.85 -142.258 -194.689 -296.756 -47.2795 165.907 47.8938 8.70355 442.466 PRESSAVG: 299500 71.8861 16.2861 -65.2724 -20.0793 39.4239 258.479 -59.4522 -177.676 97.9049 GPRESSAVG: 299500 59.6317 11.0627 -58.4791 -13.0776 50.1258 257.705 -65.7757 -180.928 99.1318 TIMING: 299500 CPU: 1374.69, 0.0279483/step Wall: 1374.69, 0.0279483/step, 1.57209 hours remaining, 87749 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 299500 2822.1712 12105.8457 6285.5341 261.0865 -122610.9597 2253.4137 704.8475 0.0000 30880.9587 -67297.1022 300.7142 -67077.9601 -67085.4142 300.6549 59.9494 84.7790 463639.0828 69.7383 69.6298 PRESSURE: 299550 226.337 -349.062 176.124 -104.058 525.473 -64.6467 524.603 85.8386 208.231 GPRESSURE: 299550 386.95 -352.177 146.544 -101.669 468.684 -75.8735 604.873 28.5298 172.347 PRESSAVG: 299550 51.3908 -260.051 -192.151 -139.603 -41.0631 138.565 167.173 105.387 2.21326 GPRESSAVG: 299550 55.112 -256.876 -193.147 -149.961 -41.3943 149.139 174.389 102.487 0.476408 ENERGY: 299550 2780.9502 12094.1219 6367.3399 244.6254 -122520.7462 2213.8759 730.6901 0.0000 30757.1092 -67332.0335 299.5081 -67110.2471 -67123.8695 300.5095 320.0140 342.6603 462911.7754 4.1803 4.7314 TCL: membrane dimensions at step 48600: {16.944062906 -15.3345297398} TCL: Waters to push Up: 4435 4453 4525 4549 4564 4573 4594 4660 4663 4726 4768 4840 4846 4900 4915 5083 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9888 9918 9999 10035 10041 10047 10062 10077 10095 10245 10275 10389 10413 10416 10671 10737 10788 10797 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15372 15408 15492 15555 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20485 21124 22009 23656 23800 25804 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5140 5200 5224 5254 5290 5434 5548 5803 9906 9909 9912 9936 9972 10011 10053 10086 10128 10215 10320 10341 10350 10383 10560 10563 10584 10617 10698 10722 10821 10986 14886 14913 14919 14931 14949 15039 15063 15066 15102 15177 15249 15282 15288 15306 15396 15420 15471 15486 15489 15513 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19030 19048 19060 19099 19141 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19588 19624 19759 19798 19840 19900 19933 20659 20683 22231 24109 24142 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36567 36588 36657 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 48600 PRESSURE: 299600 77.1692 -193.084 -427.261 151.036 485.57 307.449 -235.973 466.3 276.064 GPRESSURE: 299600 42.9943 -214.925 -415.953 132.451 501.543 313.531 -395.617 406.891 325.489 PRESSAVG: 299600 -32.331 -307.999 -349.634 25.3521 97.4321 107.427 -36.9407 202.028 -68.6815 GPRESSAVG: 299600 -22.7821 -308.917 -360.082 30.1276 86.1991 108.578 -43.8962 187.33 -64.3874 ENERGY: 299600 2797.5546 12214.1338 6312.2563 250.3507 -122470.8317 2065.4956 713.2026 0.0000 30651.5913 -67466.2467 298.4806 -67245.5954 -67257.1632 299.2522 279.6008 290.0088 462612.4493 -1.1935 -0.3235 PRESSURE: 299650 -435.621 -155.424 177.635 -57.4666 -179.148 15.0311 -0.089805 -95.5925 -545.975 GPRESSURE: 299650 -384.511 -57.9998 224.17 7.78082 -108.778 2.97068 32.2204 -31.3825 -595.308 PRESSAVG: 299650 -21.8008 -146.148 -214.135 91.9971 -65.3097 143.505 -213.877 196.859 42.232 GPRESSAVG: 299650 -33.0929 -141.033 -211.225 92.0974 -57.3947 147.27 -204.102 192.705 47.9178 ENERGY: 299650 2757.0958 11987.2839 6335.4202 266.0864 -122161.4881 1770.2443 731.5544 0.0000 30849.6627 -67464.1404 300.4094 -67249.1344 -67242.6086 299.4168 -386.9146 -362.8659 463463.3193 -14.9595 -14.1900 TCL: membrane dimensions at step 48700: {16.9202602969 -15.3093210342} TCL: Waters to push Up: 4435 4453 4525 4549 4564 4573 4594 4660 4663 4726 4768 4840 4846 4900 4915 5083 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9918 9999 10035 10041 10047 10062 10077 10095 10125 10245 10275 10293 10413 10416 10671 10737 10788 10797 14871 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15372 15408 15492 15768 15804 16086 18949 18979 19018 19114 19117 19126 19132 19270 19300 19315 19525 20485 21124 22009 23656 23800 25804 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5140 5200 5224 5254 5548 5803 5809 9894 9906 9909 9912 9936 9972 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10464 10482 10560 10563 10584 10617 10698 10722 10821 10986 14886 14913 14919 14931 14949 15039 15063 15066 15177 15186 15249 15282 15288 15306 15420 15471 15486 15489 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19840 19900 19933 20659 20683 22231 24109 24142 24979 25423 25456 27346 27514 30792 30876 30882 32765 34603 34726 34732 36567 36588 36657 39331 39532 40048 43252 43678 45274 TCL: Reassign waters to push at step: 48700 PRESSURE: 299700 -218.463 555.417 231.952 382.644 -350.489 110.934 -91.2284 49.2897 -236.275 GPRESSURE: 299700 -159.279 482.868 360.769 304.204 -281.45 -13.897 -174.075 103.522 -275.532 PRESSAVG: 299700 40.0258 103.368 201.574 35.0229 -12.0981 76.0607 -121.396 -91.1864 24.1936 GPRESSAVG: 299700 50.2835 86.4059 202.637 39.1494 -17.5681 54.3405 -132.712 -70.5471 16.8169 ENERGY: 299700 2746.2605 12064.2140 6345.3750 260.9038 -122476.3270 2048.8008 723.1323 0.0000 30737.3018 -67550.3388 299.3152 -67335.1443 -67330.0517 299.2542 -268.4088 -238.7537 463325.9069 17.3738 16.5108 PRESSURE: 299750 -329.021 323.85 75.8574 190.322 -34.6944 -229.892 -114.821 -190.905 519.757 GPRESSURE: 299750 -378.511 397.497 68.8353 311.931 71.5065 -219.003 52.0224 -149.945 581.622 PRESSAVG: 299750 12.3702 458.169 328.422 292.709 -98.5419 -206.302 113.491 -188.88 55.5234 GPRESSAVG: 299750 3.0232 476.393 318.984 282.274 -90.4634 -197.272 122.099 -192.959 60.7119 ENERGY: 299750 2873.6026 12065.8490 6254.5930 236.8990 -122700.2717 2090.7497 716.0225 0.0000 30871.5281 -67591.0278 300.6223 -67371.9101 -67381.2072 299.9558 52.0138 91.5391 463586.6734 -10.2161 -8.9095 TCL: membrane dimensions at step 48800: {16.9641003342 -15.2473686002} TCL: Waters to push Up: 4435 4453 4525 4549 4564 4573 4594 4660 4663 4726 4768 4840 4846 4900 4915 5083 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9918 10035 10041 10047 10062 10095 10125 10200 10224 10245 10275 10293 10332 10413 10416 10575 10671 10737 10788 10797 14871 14874 14880 14904 14925 14928 14979 15024 15042 15054 15120 15132 15165 15267 15300 15372 15408 15492 15768 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 20485 21124 22009 23656 23800 25804 28537 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5140 5200 5224 5254 5548 5803 5809 9894 9906 9909 9912 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10464 10482 10560 10563 10584 10617 10698 10722 10821 14886 14919 14931 14949 15039 15063 15066 15177 15186 15249 15282 15288 15306 15363 15420 15438 15471 15486 15489 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 19030 19048 19060 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20659 20683 22231 24109 24142 24979 25423 25456 27346 27514 28240 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 48800 PRESSURE: 299800 137.802 -273.626 427.828 -120.396 -65.4864 -115.464 185.723 -118.75 167.007 GPRESSURE: 299800 111.473 -297.149 505.639 -117.091 -53.9339 -23.1205 243.938 12.4373 223.271 PRESSAVG: 299800 -42.3319 -54.0644 379.689 -46.3807 -91.182 -144.54 121.548 -81.9405 -77.0288 GPRESSAVG: 299800 -38.7745 -62.4647 388.284 -32.2188 -101.341 -134.668 124.545 -88.9684 -78.4742 ENERGY: 299800 2782.7397 12081.9500 6303.2955 256.3253 -122287.9350 1872.2401 698.8695 0.0000 30638.1155 -67654.3992 298.3494 -67437.0200 -67441.3398 298.3905 79.7744 93.6031 463401.1623 -70.1809 -72.8632 PRESSURE: 299850 -170.284 -389.984 75.1843 -129.977 195.859 -51.9536 -38.2914 -200.843 -126.494 GPRESSURE: 299850 -120.876 -413.949 55.5587 -193.471 197.529 -32.3394 -155.262 -74.975 -127.782 PRESSAVG: 299850 51.2488 -308.95 384.084 -64.8415 126.315 -107.339 166.847 -187.951 40.752 GPRESSAVG: 299850 56.1541 -309.451 387.057 -68.3087 129.333 -120.316 159.279 -176.736 37.1851 ENERGY: 299850 2814.8461 11992.5173 6289.1859 244.6943 -122594.2843 2158.6267 715.6665 0.0000 30740.3188 -67638.4287 299.3446 -67421.1574 -67425.2851 298.7294 -33.6396 -17.0431 463277.7938 72.7719 74.2242 TCL: membrane dimensions at step 48900: {16.9917016952 -15.2235218846} TCL: Waters to push Up: 4435 4453 4525 4549 4564 4573 4594 4660 4663 4726 4768 4840 4846 4900 4915 5083 5284 5422 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9918 10035 10041 10047 10062 10095 10125 10245 10275 10293 10332 10389 10413 10416 10671 10737 10779 10788 10797 14871 14874 14880 14904 14925 14928 14979 15024 15036 15042 15054 15120 15132 15165 15267 15300 15372 15378 15408 15492 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 20485 21124 22009 23656 25804 26755 28537 30783 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5140 5200 5224 5254 5548 5632 5803 5809 9894 9906 9909 10011 10053 10086 10128 10215 10320 10341 10350 10383 10464 10482 10560 10563 10617 10698 10722 10821 14886 14919 14931 14949 15039 15063 15066 15087 15102 15177 15186 15249 15282 15288 15306 15357 15420 15438 15471 15486 15489 15513 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19030 19048 19060 19147 19177 19183 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 24142 24979 25330 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 39331 39532 40048 43252 43678 45274 TCL: Reassign waters to push at step: 48900 PRESSURE: 299900 -70.5916 77.077 -137.115 325.377 -129.439 -166.444 -62.714 -150.916 72.2424 GPRESSURE: 299900 -71.8929 36.4784 -127 359.048 -106.13 -166.692 -107.789 -139.605 166.709 PRESSAVG: 299900 49.6769 -61.531 8.78322 155.983 3.92424 20.2211 46.4114 -77.8496 17.3519 GPRESSAVG: 299900 42.5068 -72.5806 6.42186 156.323 4.42937 23.6077 40.5618 -79.2983 19.1503 ENERGY: 299900 2826.0039 12028.7769 6310.1431 231.1436 -122425.2254 2142.7965 700.2310 0.0000 30563.1245 -67623.0058 297.6191 -67401.9023 -67420.0442 299.4318 -42.5962 -3.7711 463676.5341 23.6510 22.0288 PRESSURE: 299950 -549.128 136.596 -157.171 370.77 -563.254 421.646 -326.247 383.594 -783.14 GPRESSURE: 299950 -498.921 132.136 -207.346 255.113 -594.502 273.514 -282.003 386.767 -778.286 PRESSAVG: 299950 -46.5428 -68.4843 -8.86649 246.203 -26.788 59.4579 -96.1289 75.0508 28.6181 GPRESSAVG: 299950 -49.2049 -73.5251 -21.2122 256.478 -27.2158 60.1638 -93.1347 62.1022 34.7155 ENERGY: 299950 2854.6831 12127.2630 6329.6269 246.5860 -122422.9760 1812.5886 710.3849 0.0000 30807.2880 -67534.5555 299.9968 -67316.8822 -67322.1455 299.2523 -631.8408 -623.9027 463961.4831 -14.9042 -13.9017 TCL: membrane dimensions at step 49000: {16.9703941132 -15.2095646711} TCL: Waters to push Up: 4435 4453 4465 4525 4549 4564 4573 4594 4660 4663 4726 4768 4840 4846 4900 4915 5083 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9918 10035 10041 10047 10062 10095 10125 10245 10275 10389 10413 10416 10671 10737 10788 10797 14871 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15372 15378 15408 15492 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 20485 21124 22009 23656 25804 28537 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4462 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5140 5200 5224 5254 5548 5803 5809 9894 9906 9909 9912 9936 9954 10011 10053 10086 10215 10320 10341 10350 10383 10464 10482 10560 10563 10584 10617 10698 10722 10821 10986 14886 14919 14931 14949 15039 15063 15066 15102 15177 15186 15249 15282 15288 15306 15420 15471 15486 15489 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19030 19048 19060 19141 19147 19177 19183 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19597 19624 19759 19798 19840 19900 19933 20683 22231 23392 24142 24979 25330 25423 25456 27346 28240 30792 30876 30882 30897 32765 34603 34690 34726 34732 36588 36657 36856 39331 39532 40048 43252 43678 45274 TCL: Reassign waters to push at step: 49000 PRESSURE: 300000 229.402 123.324 -35.8329 -85.1908 483.07 84.2346 -453.587 -128.256 -303.022 GPRESSURE: 300000 242.52 78.0104 -60.1091 -29.9611 636.936 207.889 -521.399 -166.968 -413.411 PRESSAVG: 300000 32.3039 27.2062 67.8846 70.1151 -95.8057 251.047 -289.314 77.2949 118.301 GPRESSAVG: 300000 35.7498 36.9182 66.579 55.8973 -95.0381 251.872 -279.532 81.7152 113.567 TIMING: 300000 CPU: 1388.58, 0.0277664/step Wall: 1388.58, 0.0277664/step, 1.558 hours remaining, 87852 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300000 2824.3608 12091.3165 6326.4173 227.7611 -122749.0311 2332.5545 715.1989 0.0000 30783.3318 -67448.0902 299.7635 -67231.7670 -67231.9540 300.0744 136.4833 155.3482 463300.8089 18.2663 18.0931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 WRITING COORDINATES TO DCD FILE AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 300050 197.939 56.1603 255.464 -223.273 314.482 118.638 -167.24 -20.6669 11.0293 GPRESSURE: 300050 293.689 163.896 287.143 -250.847 331.3 114.911 -294.656 -196.064 -1.34541 PRESSAVG: 300050 -4.0116 227.705 310.386 -65.6428 109.749 20.1898 -147.799 -169.106 14.1875 GPRESSAVG: 300050 -4.77866 235.183 309.644 -66.6169 111.864 22.4449 -150.156 -174.357 10.9352 ENERGY: 300050 2772.1207 12070.4084 6294.6923 249.7041 -122299.1013 2102.9865 725.3810 0.0000 30631.5482 -67452.2601 298.2854 -67233.1460 -67242.4956 299.6971 174.4834 207.8811 464006.7020 39.9751 39.3401 TCL: membrane dimensions at step 49100: {16.9785917709 -15.2601921298} TCL: Waters to push Up: 4435 4453 4465 4525 4549 4564 4573 4594 4660 4663 4726 4768 4840 4900 4915 5083 5284 5392 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9918 10035 10041 10047 10062 10095 10125 10245 10275 10293 10332 10389 10413 10416 10671 10737 10779 10788 10797 14871 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15372 15408 15492 15804 16086 18949 18979 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 21124 21406 22009 23656 23800 25804 28537 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4462 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5140 5200 5254 5434 5548 5803 5809 9894 9906 9909 9912 9936 9972 10011 10053 10071 10086 10128 10188 10215 10320 10341 10350 10383 10464 10482 10560 10563 10617 10698 10722 10821 14886 14919 14931 14949 15039 15063 15066 15102 15177 15186 15249 15282 15288 15306 15363 15420 15471 15486 15489 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19597 19624 19759 19798 19840 19900 19933 20683 22231 23392 24142 24979 25423 25456 26293 27346 27514 27598 30792 30876 30882 32765 34603 34726 34732 36588 36657 36856 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 49100 PRESSURE: 300100 384.609 -284.379 494.923 -280.969 255.46 -496.169 586.201 -323.836 -185.157 GPRESSURE: 300100 521.246 -232.381 411.991 -186.911 200.694 -346.376 495.085 -193.106 -198.839 PRESSAVG: 300100 34.6881 136.78 421.853 -12.3524 49.002 -32.88 237.648 -61.2685 -39.5881 GPRESSAVG: 300100 33.7405 133.628 420.006 -8.25575 38.0328 -42.9862 236.892 -51.8902 -32.4924 ENERGY: 300100 2782.0227 12026.0249 6285.3949 240.0220 -122592.7668 2165.1426 727.9873 0.0000 30787.9874 -67578.1851 299.8088 -67363.9895 -67357.2634 298.8741 151.6373 174.3670 463908.8572 14.7007 13.0936 PRESSURE: 300150 -128.281 -100.197 238.595 10.0894 -162.954 -687.545 623.942 -56.2912 215.817 GPRESSURE: 300150 -99.3953 -165.257 313.788 25.3175 -33.7442 -553.437 677.808 -89.2212 90.3501 PRESSAVG: 300150 -14.5636 -60.609 148.615 31.3405 165.768 -442.301 433.624 -35.4368 95.9717 GPRESSAVG: 300150 -9.00329 -64.449 157.72 42.3405 172.925 -429.611 428.922 -36.6046 84.362 ENERGY: 300150 2792.1137 11911.6741 6334.2080 250.1642 -122320.5280 1914.3179 742.4805 0.0000 30789.9305 -67585.6391 299.8277 -67370.4511 -67369.0501 299.3876 -25.1394 -14.2631 464365.0986 82.3921 82.7614 TCL: membrane dimensions at step 49200: {16.9159649791 -15.280088625} TCL: Waters to push Up: 4435 4453 4465 4498 4525 4549 4564 4573 4594 4660 4726 4768 4840 4900 4915 5083 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9918 10035 10041 10047 10062 10095 10125 10245 10272 10275 10293 10332 10389 10413 10578 10671 10779 10788 10797 10851 14871 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15408 15492 15804 16086 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 20863 21124 22009 25804 28537 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4459 4462 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5224 5254 5548 5803 5809 9894 9906 9909 9912 9936 9954 9972 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10482 10560 10563 10584 10617 10698 10722 10821 10986 14886 14919 14931 14949 15039 15063 15066 15102 15177 15186 15249 15282 15288 15306 15363 15420 15471 15486 15489 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16083 16104 18982 19021 19030 19048 19060 19141 19147 19177 19183 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19597 19624 19759 19798 19840 19900 19933 20683 22231 24109 24142 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36588 36657 36856 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 49200 PRESSURE: 300200 -333.286 24.3795 167.375 115.728 99.7427 -476.449 379.97 98.5463 22.5959 GPRESSURE: 300200 -252.388 51.2104 117.555 83.3286 59.3696 -661.071 396.662 197.223 106.896 PRESSAVG: 300200 -79.2887 70.6435 55.4033 133.194 -74.7439 -520.42 340.014 159.255 -67.1938 GPRESSAVG: 300200 -82.0495 64.1616 45.1028 130.934 -80.8037 -527.561 351.862 159.239 -65.8404 ENERGY: 300200 2785.4812 12041.7671 6288.5045 248.1479 -122276.4003 2015.1945 712.6198 0.0000 30633.8282 -67550.8572 298.3076 -67334.8256 -67339.0178 299.0705 -70.3157 -28.7075 464569.6962 -73.7421 -76.2312 PRESSURE: 300250 86.185 -51.4417 -123.013 25.5098 -150.913 302.507 -103.659 98.1886 -354.474 GPRESSURE: 300250 31.8096 -20.9809 -168.141 154.768 -168.682 244.92 -160.754 201.507 -197.239 PRESSAVG: 300250 108.633 -16.8341 -207.221 80.2808 44.7133 66.7161 -39.3183 226.971 39.4524 GPRESSAVG: 300250 101.901 -9.39201 -198.775 75.6654 47.414 75.6897 -46.84 228.181 47.0508 ENERGY: 300250 2758.4826 11936.2849 6255.4389 233.2793 -122606.1328 2254.8577 734.9758 0.0000 30925.3731 -67507.4405 301.1467 -67292.7023 -67292.3317 299.5025 -139.7338 -111.3707 463754.4032 64.2663 65.4554 TCL: membrane dimensions at step 49300: {16.9000727523 -15.2773724867} TCL: Waters to push Up: 4453 4465 4498 4525 4549 4561 4564 4573 4594 4660 4726 4768 4840 4900 4915 5083 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9918 10035 10041 10047 10062 10095 10125 10245 10272 10275 10332 10413 10416 10671 10779 10788 10797 14871 14874 14880 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15408 15492 15804 16086 16110 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 20863 21124 22009 25804 28537 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4462 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5077 5140 5200 5224 5254 5548 5632 5803 5809 9894 9906 9909 9912 9936 9972 10011 10053 10086 10128 10188 10215 10320 10341 10350 10383 10482 10560 10563 10584 10617 10698 10722 10821 10986 14886 14919 14931 14949 15039 15063 15066 15087 15102 15177 15186 15249 15282 15288 15306 15363 15420 15471 15486 15489 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19177 19183 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 23392 24109 24142 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36856 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 49300 PRESSURE: 300300 55.7088 -31.2749 -91.2964 37.9359 257.024 476.587 -296.297 -98.9257 173.706 GPRESSURE: 300300 43.2727 -46.6571 -75.296 134.969 282.593 499.623 -192.553 -152.002 203.102 PRESSAVG: 300300 -0.474007 50.3276 -141.884 165.132 -50.8335 478.065 -225.292 35.5947 -64.9084 GPRESSAVG: 300300 -7.82953 48.2968 -149.328 167.838 -44.5979 478.052 -229.374 30.6033 -68.9176 ENERGY: 300300 2729.5712 11965.3515 6271.1110 240.6418 -122201.4202 2017.4812 709.0352 0.0000 30779.8970 -67488.3315 299.7300 -67270.3714 -67280.3219 299.3341 162.1463 176.3225 464623.6344 -38.7386 -40.4483 PRESSURE: 300350 -329.398 269.848 351.064 173.211 -184.7 571.808 -12.6372 89.9289 64.8253 GPRESSURE: 300350 -190.809 299.116 437.932 183.521 -185.765 488.481 -216.315 21.5649 41.3146 PRESSAVG: 300350 28.5763 173.012 14.5701 126.926 98.865 401.689 -241.73 -132.632 -88.8622 GPRESSAVG: 300350 30.4062 178.137 10.3239 118.575 102.007 392.131 -226.339 -132.686 -91.4521 ENERGY: 300350 2786.9381 11982.0931 6271.1431 249.7642 -122314.7672 2039.3139 725.8287 0.0000 30761.6567 -67498.0295 299.5524 -67283.4948 -67277.4391 299.6247 -149.7577 -111.7530 465530.6266 12.8597 13.6538 TCL: membrane dimensions at step 49400: {16.8905844243 -15.2583455068} TCL: Waters to push Up: 4435 4453 4465 4498 4525 4549 4564 4573 4594 4660 4726 4768 4840 4846 4900 4915 5083 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9918 10035 10041 10047 10062 10095 10125 10200 10245 10272 10275 10293 10332 10413 10416 10575 10671 10779 10788 10797 14871 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15372 15408 15492 15804 16086 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 20278 20485 20863 21124 22009 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5140 5200 5224 5254 5548 5632 5803 5809 9894 9906 9909 9912 9936 9972 10011 10086 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10563 10617 10698 10722 10821 14886 14919 14931 14949 15039 15063 15066 15087 15102 15177 15186 15249 15282 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 23392 24142 24979 25330 25423 25456 27346 27514 27598 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36856 39331 39532 40048 43252 43678 45274 TCL: Reassign waters to push at step: 49400 PRESSURE: 300400 -37.467 356.578 217.119 320.628 -447.17 -25.7359 14.6982 -149.254 -563.998 GPRESSURE: 300400 -33.8584 352.294 187.151 289.529 -402.909 104.583 116.519 -181.636 -496.071 PRESSAVG: 300400 25.1097 298.452 326.782 153.469 -30.7017 122.629 -59.965 -195.509 -63.4506 GPRESSAVG: 300400 21.0922 299.9 333.422 150.959 -35.1607 123.717 -77.1295 -192.764 -57.2021 ENERGY: 300400 2700.5683 12053.4957 6282.6809 272.4581 -122079.5403 1833.4597 720.9504 0.0000 30744.1936 -67471.7336 299.3824 -67256.4215 -67255.4759 299.1994 -349.5449 -310.9462 465631.0419 -23.0142 -23.7569 PRESSURE: 300450 293.129 -290.315 67.5726 -184.467 223.853 -322.355 248.263 -151.261 489.257 GPRESSURE: 300450 262.771 -395.179 123.928 -143.881 241.747 -267.439 242.517 -85.6259 578.129 PRESSAVG: 300450 -66.5463 -30.8299 167.435 42.5835 92.2094 -93.4092 201.64 -10.7544 49.6158 GPRESSAVG: 300450 -60.7245 -36.5157 160.832 51.2243 97.2111 -88.2738 205.445 -19.6176 43.4224 ENERGY: 300450 2767.0439 12086.9025 6270.8655 252.7643 -122130.2414 1889.8984 717.6574 0.0000 30795.1224 -67349.9870 299.8783 -67133.9945 -67133.4812 298.9179 335.4131 360.8826 464837.1248 25.0929 26.6363 TCL: membrane dimensions at step 49500: {16.909291377 -15.2081994107} TCL: Waters to push Up: 4435 4453 4465 4498 4525 4549 4564 4573 4594 4660 4663 4726 4768 4840 4900 4915 5023 5083 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10245 10272 10275 10293 10332 10413 10416 10575 10671 10740 10779 10788 10797 10851 14871 14874 14880 14925 14928 14979 15042 15054 15120 15132 15165 15267 15372 15408 15492 15555 15804 15828 16086 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 20863 21124 22009 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4459 4462 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5077 5140 5200 5224 5254 5548 5803 5809 9894 9906 9909 9912 9972 10011 10128 10188 10215 10320 10341 10350 10383 10464 10482 10560 10563 10617 10698 10722 10821 14886 14919 14931 14949 15039 15066 15087 15102 15177 15186 15249 15282 15288 15306 15357 15363 15420 15471 15486 15489 15513 15522 15549 15612 15615 15678 15825 15909 15984 16068 16077 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 23392 24142 24979 25423 25456 27346 28240 30792 30876 30882 32765 34603 34690 34726 34732 34741 36588 36657 39331 39532 40048 43252 43678 45274 TCL: Reassign waters to push at step: 49500 PRESSURE: 300500 -382.192 -196.589 -111.035 -44.1769 -31.7202 -501.089 -134.293 -276.105 -251.647 GPRESSURE: 300500 -339.625 -127.232 -55.5078 -65.2588 32.9642 -553.289 -220.96 -137.801 -263.487 PRESSAVG: 300500 -11.2523 -160.834 14.0063 -12.1293 -162.233 -112.215 122.949 57.0502 -70.0764 GPRESSAVG: 300500 -14.0971 -152.955 17.1011 -6.81932 -160.092 -120.873 120.744 64.313 -67.2432 TIMING: 300500 CPU: 1402.47, 0.0277852/step Wall: 1402.47, 0.0277852/step, 1.5552 hours remaining, 87721 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300500 2884.3375 12048.5032 6264.0660 238.4256 -122132.3720 2003.0804 728.3720 0.0000 30621.4305 -67344.1568 298.1869 -67126.6573 -67130.5749 299.2479 -221.8529 -190.0489 464848.6433 -81.1872 -80.4775 PRESSURE: 300550 -10.8008 7.72585 -17.6249 103.063 -383.894 343.037 -194.204 363.285 297.957 GPRESSURE: 300550 70.9406 -113.291 27.5694 104.871 -392.139 389.613 -197.035 323.852 353.031 PRESSAVG: 300550 24.8963 -55.9881 39.2113 30.2429 51.4093 97.2848 -98.5885 232.946 -78.7565 GPRESSAVG: 300550 30.3166 -55.7101 39.6177 19.3455 46.5147 102.34 -101.757 237.765 -79.2212 ENERGY: 300550 2757.4975 12120.6556 6287.5064 276.2405 -122098.0924 1883.9136 763.1317 0.0000 30849.9030 -67159.2441 300.4117 -66941.5168 -66948.2806 300.2123 -32.2459 10.6108 464147.8646 -0.8170 -0.7966 TCL: membrane dimensions at step 49600: {16.8997814523 -15.1705960425} TCL: Waters to push Up: 4435 4453 4465 4498 4525 4549 4564 4573 4594 4660 4663 4726 4768 4840 4900 4915 5023 5083 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10275 10293 10389 10413 10416 10527 10575 10671 10779 10788 10797 10851 14871 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15372 15408 15492 15804 15828 16086 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 20863 21124 22009 23800 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4462 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5077 5140 5200 5224 5548 5632 5803 5809 9894 9906 9909 9912 9936 9972 10011 10128 10188 10341 10350 10383 10464 10482 10560 10563 10584 10617 10698 10722 10821 14886 14913 14919 14931 14949 15039 15066 15087 15177 15186 15249 15282 15288 15306 15357 15420 15471 15486 15489 15513 15549 15612 15615 15909 15984 16068 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 23392 24142 24979 25423 25456 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 39331 39532 40048 43252 43678 45274 TCL: Reassign waters to push at step: 49600 PRESSURE: 300600 88.1498 -171.515 -144.367 -21.7686 600.249 -205.351 -123.587 -333.597 -144.473 GPRESSURE: 300600 96.4356 -164.959 -164.302 -52.2024 544.757 -208.133 -72.9875 -213.398 -16.5608 PRESSAVG: 300600 3.38353 12.345 -35.605 172.203 23.3672 82.2091 -161.566 -1.19793 -20.8532 GPRESSAVG: 300600 3.10276 6.22872 -32.3175 181.595 25.6089 86.776 -153.572 -2.10249 -19.2325 ENERGY: 300600 2786.7875 12022.6312 6247.1644 244.0288 -122163.5753 2041.2758 717.7679 0.0000 30899.8156 -67204.1041 300.8978 -66986.2183 -66987.9809 300.5659 181.3087 208.2106 463488.7931 1.9658 3.1597 PRESSURE: 300650 -216.961 -31.2377 -169.154 -39.1621 204.968 209.865 -105.071 -234.987 -420.26 GPRESSURE: 300650 -231.463 -133.28 -166.132 77.8303 178.766 97.5414 -164.796 -97.727 -304.193 PRESSAVG: 300650 80.3266 30.1041 -40.139 148.955 -33.6884 108.644 34.0618 -160.727 -17.7884 GPRESSAVG: 300650 76.1592 35.1644 -29.1561 143.755 -35.5819 103.027 24.1585 -168.061 -15.1081 ENERGY: 300650 2811.8081 11988.4328 6290.0110 248.5696 -122151.5548 2011.8873 702.8079 0.0000 30866.5868 -67231.4514 300.5742 -67013.3510 -67017.5404 301.2017 -144.0841 -118.9631 463497.7348 9.6166 8.4897 TCL: membrane dimensions at step 49700: {16.9133877228 -15.198911361} TCL: Waters to push Up: 4453 4465 4525 4549 4564 4573 4594 4660 4663 4669 4675 4726 4768 4840 4900 4915 5023 5083 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10272 10275 10293 10389 10413 10416 10527 10575 10671 10779 10788 10797 10851 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15372 15408 15492 15804 15828 16086 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 20863 21124 22009 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5077 5140 5200 5224 5434 5548 5632 5803 5809 9894 9906 9909 9912 9936 9972 10011 10086 10128 10188 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 14886 14913 14919 14931 14949 15039 15066 15087 15186 15249 15282 15288 15306 15420 15471 15486 15489 15513 15549 15612 15615 15825 15909 15984 16068 16083 16104 18958 18982 19000 19021 19030 19048 19060 19084 19141 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19588 19624 19759 19798 19840 19900 19933 20683 22231 23392 24109 24142 24979 25330 25423 25456 27346 27514 27598 28240 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36723 36856 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 49700 PRESSURE: 300700 -299.477 302.967 176.854 112.061 417.287 164.581 164.217 -268.921 379.601 GPRESSURE: 300700 -194.741 332.001 111.672 172.078 342.66 240.895 345.865 -193.967 389.641 PRESSAVG: 300700 -6.55657 159.863 86.4012 25.734 -30.6096 306.131 86.1055 -199.744 19.7663 GPRESSAVG: 300700 -2.10486 158.501 81.218 32.457 -28.8002 303.774 80.2159 -189.17 14.3393 ENERGY: 300700 2788.2376 12202.8926 6280.3327 236.2642 -122283.9544 2024.6201 764.6398 0.0000 30858.4971 -67128.4703 300.4954 -66908.1918 -66920.1085 301.1098 165.8038 179.1869 463018.2300 -5.8000 -5.5219 PRESSURE: 300750 181.994 -342.135 267.433 -293.477 22.0074 317.993 355.502 354.778 268.626 GPRESSURE: 300750 261.886 -415.51 354.411 -283.532 139.926 319.252 243.36 345.421 173.948 PRESSAVG: 300750 -37.8374 111.119 220.913 15.4017 29.7445 313.315 221.008 76.3757 -33.0209 GPRESSAVG: 300750 -39.5709 110.919 230.666 4.31432 37.1899 307.655 236.046 79.3913 -35.0764 ENERGY: 300750 2750.7148 11947.1485 6308.5683 248.3811 -122205.2127 2079.5494 729.4850 0.0000 30951.1322 -67190.2334 301.3975 -66972.7518 -66976.3188 300.1544 157.5425 191.9201 463751.0667 -13.7046 -12.4858 TCL: membrane dimensions at step 49800: {16.8562213237 -15.1954356819} TCL: Waters to push Up: 4453 4465 4525 4549 4564 4573 4594 4660 4663 4669 4675 4726 4768 4840 4900 4915 5023 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10272 10275 10293 10413 10416 10578 10671 10740 10779 10788 10797 10851 14871 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15300 15345 15372 15408 15492 15804 15828 16086 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 20863 21124 22009 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5002 5062 5068 5077 5140 5200 5224 5254 5434 5548 5632 5803 5809 9894 9906 9909 9912 10011 10086 10128 10188 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10977 14886 14913 14919 14931 14949 15039 15063 15066 15087 15186 15249 15282 15288 15306 15363 15420 15471 15486 15489 15513 15522 15549 15612 15615 15678 15825 15909 15984 16068 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19588 19624 19759 19798 19840 19900 19933 20683 22231 23392 24109 24142 24979 25423 25456 27346 27514 27598 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 39331 39532 39802 40048 43678 45274 TCL: Reassign waters to push at step: 49800 PRESSURE: 300800 62.8999 22.659 -350.006 194.388 -454.536 -72.0021 -136.32 380.252 -141.946 GPRESSURE: 300800 81.6791 27.2142 -243.371 260.81 -341.038 -206.303 -138.122 320.178 -164.741 PRESSAVG: 300800 -4.92702 -30.7616 -92.6138 90.6108 57.3643 6.6477 73.1277 324.273 -11.6243 GPRESSAVG: 300800 -8.99199 -24.1991 -97.964 91.6243 58.307 1.61009 71.3338 318.891 -13.801 ENERGY: 300800 2831.2449 12010.7162 6293.0571 235.3407 -121919.5526 1831.5215 714.0876 0.0000 30913.2904 -67090.2941 301.0290 -66873.9200 -66872.0249 301.0799 -177.8607 -141.3666 464353.9547 13.6043 11.8380 PRESSURE: 300850 64.1048 46.408 -30.7945 124.528 -389.876 126.714 224.16 94.0302 -284.586 GPRESSURE: 300850 50.6246 -85.0466 -34.5811 162.277 -255.908 57.3738 310.572 173.706 -375.235 PRESSAVG: 300850 -19.1835 -90.6922 -169.429 25.4595 81.9662 -141.673 121.708 100.228 124.436 GPRESSAVG: 300850 -14.8709 -102.359 -161.945 33.7888 78.9844 -131.43 121.521 108.407 123.058 ENERGY: 300850 2786.5816 12053.1989 6295.7537 258.8359 -121955.7134 1920.9761 722.6060 0.0000 30817.8365 -67099.9247 300.0995 -66885.0762 -66876.7065 300.8015 -203.4526 -193.5061 464447.7880 62.4063 62.3905 TCL: membrane dimensions at step 49900: {16.8358963093 -15.1703805555} TCL: Waters to push Up: 4435 4453 4465 4525 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5023 5284 5422 5533 5611 5737 5827 5905 5968 6031 6055 6061 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10275 10293 10413 10416 10527 10575 10671 10737 10740 10779 10788 10797 10851 14871 14874 14880 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 21124 22009 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5077 5140 5200 5224 5254 5434 5548 5632 5803 5809 9894 9906 9909 10011 10128 10188 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10977 14886 14919 14931 14949 15039 15066 15087 15186 15249 15282 15288 15306 15363 15420 15471 15486 15489 15513 15522 15549 15612 15615 15678 15825 15909 15984 16068 16077 16083 16104 18958 18982 19000 19021 19030 19048 19060 19084 19141 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 23392 24142 24979 25423 25456 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36856 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 49900 PRESSURE: 300900 303.544 120.009 -37.1285 -51.462 139.967 9.75579 35.0921 -306.73 -420.983 GPRESSURE: 300900 168.516 183.795 -65.6142 30.4616 243.887 70.216 -48.1698 -326.635 -287.252 PRESSAVG: 300900 -45.3053 95.964 -171.59 68.9384 -18.1097 171.16 11.7536 -61.711 -21.5917 GPRESSAVG: 300900 -52.8847 97.9539 -177.724 73.2464 -14.1011 171.351 9.3334 -64.6938 -22.029 ENERGY: 300900 2727.3069 11966.4915 6298.0647 250.4915 -121971.2574 2131.7950 720.4965 0.0000 30693.5980 -67183.0133 298.8897 -66964.1168 -66973.0953 300.9198 7.5093 41.7170 464138.2048 -28.3356 -29.6716 PRESSURE: 300950 -80.8149 33.5738 -172.612 -13.9868 -33.7587 -22.7723 -137.016 -60.6486 -73.0899 GPRESSURE: 300950 105.678 -172.212 -77.1312 -191.722 -172.678 0.415248 -137.193 -165.966 -105.963 PRESSAVG: 300950 -64.2531 37.9325 -13.5848 -59.1532 51.6879 57.8669 -14.089 -95.3941 45.8212 GPRESSAVG: 300950 -50.1785 39.7395 -15.2905 -66.2039 36.9194 64.7801 -11.7691 -103.211 43.4605 ENERGY: 300950 2716.3062 12125.1528 6271.8938 253.2937 -122146.5075 1977.2534 733.0033 0.0000 30871.9018 -67197.7023 300.6260 -66980.8135 -66988.7527 300.1167 -62.5545 -57.6543 463612.7809 11.0853 10.0671 TCL: membrane dimensions at step 50000: {16.8537961633 -15.0846657773} TCL: Waters to push Up: 4435 4453 4465 4525 4549 4564 4573 4594 4660 4663 4669 4726 4768 4840 4900 4915 5023 5083 5284 5422 5533 5611 5737 5740 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10293 10413 10416 10575 10671 10737 10740 10779 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15804 15828 16086 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19711 20278 20485 21124 22009 23800 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5002 5062 5068 5077 5140 5200 5224 5548 5632 5803 5809 9894 9906 9909 9954 10011 10071 10128 10188 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10977 10986 14886 14919 14931 14949 15039 15066 15186 15249 15282 15288 15306 15363 15420 15471 15486 15489 15513 15522 15549 15612 15615 15678 15825 15909 15984 16068 16077 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 23392 24142 24979 25423 25456 27346 27514 27598 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36856 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 50000 WRITING COORDINATES TO DCD FILE AT STEP 301000 WRITING COORDINATES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 301000 -184.7 51.2776 -539.795 246.109 431.291 158.231 -276.451 302.956 -88.1268 GPRESSURE: 301000 -79.2395 -91.3309 -516.257 198.794 360.902 220.621 -253.411 354.341 -48.1108 PRESSAVG: 301000 22.3064 -70.4668 -158.524 -27.6376 -52.5889 33.288 -29.9307 109.684 16.5468 GPRESSAVG: 301000 26.9592 -76.0162 -146.847 -31.9791 -53.5479 38.2199 -29.2425 109.889 19.8749 TIMING: 301000 CPU: 1416.39, 0.0278481/step Wall: 1416.39, 0.0278481/step, 1.55485 hours remaining, 87948 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 301000 2831.4409 12121.1454 6308.3222 258.3876 -122092.9989 1992.8735 711.3610 0.0000 30770.7405 -67098.7277 299.6409 -66881.5799 -66886.8092 300.8205 52.8214 77.8506 462774.3463 -4.5785 -2.2379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 301000 PRESSURE: 301050 -384.095 78.7427 -133.938 13.6808 -530.952 136.133 191.275 240.973 -546.052 GPRESSURE: 301050 -465.615 155.098 -197.872 137.214 -383.89 174.512 61.2353 331.211 -568.525 PRESSAVG: 301050 -19.3141 127.888 -238.662 213.555 17.8457 -114.117 58.7183 52.6611 8.16693 GPRESSAVG: 301050 -17.6987 136.944 -250.851 222.057 25.3802 -113.955 59.767 49.9081 3.10701 ENERGY: 301050 2834.3466 12025.9580 6310.3825 247.0544 -121959.0987 1854.5138 730.9607 0.0000 30835.0393 -67120.8434 300.2670 -66902.3326 -66910.8319 300.5247 -487.0328 -472.6768 463962.5248 2.2328 3.5961 TCL: membrane dimensions at step 50100: {16.8498022742 -15.0786190818} TCL: Waters to push Up: 4435 4453 4465 4525 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5023 5284 5422 5533 5539 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10200 10275 10389 10413 10416 10527 10575 10671 10737 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15804 15828 16086 16110 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 21406 22009 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5077 5140 5200 5254 5548 5632 5803 5809 9894 9906 9909 9936 10011 10071 10086 10188 10287 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 10986 14886 14919 14931 14949 14955 15039 15066 15087 15186 15249 15282 15288 15306 15363 15420 15486 15489 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16083 16104 18958 18982 19000 19021 19030 19048 19060 19084 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 23392 24109 24142 24403 24979 25423 25456 27346 27514 27598 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 39331 39532 43252 43678 45274 TCL: Reassign waters to push at step: 50100 PRESSURE: 301100 -303.337 389.848 -412.346 254.004 158.39 -204.782 -70.4364 -209.052 377.783 GPRESSURE: 301100 -236.397 259.238 -429.15 142.541 193.726 -186.834 -16.1411 -336.025 351.374 PRESSAVG: 301100 -76.0841 259.208 -307.54 161.153 -69.6225 -176.154 89.3453 -85.3077 -12.1516 GPRESSAVG: 301100 -77.3378 256.982 -313.154 156.341 -72.2534 -174.985 90.1878 -73.1754 -12.7924 ENERGY: 301100 2789.4254 11984.2892 6341.1570 258.6304 -122343.4163 2162.9345 725.4199 0.0000 30953.5165 -67128.0434 301.4207 -66913.0856 -66908.0817 301.7291 77.6120 102.9009 463033.8830 -52.6194 -54.1279 PRESSURE: 301150 -355.603 216.301 201.08 210.753 -200.672 151.45 85.758 -290.332 31.7051 GPRESSURE: 301150 -342.276 249.438 259.034 192.753 -153.499 17.3111 132.909 -307.628 114.738 PRESSAVG: 301150 -15.5615 124.384 12.9534 35.4143 63.5297 112.081 116.722 -170.217 -7.61823 GPRESSAVG: 301150 -9.2732 118.954 24.9517 26.4325 59.2331 103.705 109.364 -172.686 -4.10444 ENERGY: 301150 2752.3388 12236.6465 6391.3867 254.4803 -122243.5004 1784.2025 734.0724 0.0000 30867.3136 -67223.0598 300.5813 -67005.7662 -67011.9962 301.0737 -174.8567 -127.0127 463472.6567 13.4500 15.2852 TCL: membrane dimensions at step 50200: {16.8321726355 -15.0530020985} TCL: Waters to push Up: 4453 4465 4549 4564 4573 4594 4660 4726 4768 4840 4900 4915 5023 5083 5284 5287 5422 5533 5539 5611 5737 5740 5827 5905 5968 6031 6037 6055 6061 9849 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10275 10389 10413 10416 10671 10737 10779 10788 10797 14871 14874 14880 14925 14928 14979 15042 15054 15120 15132 15165 15267 15345 15372 15408 15492 15804 15828 16086 16110 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20863 21124 21406 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5077 5140 5200 5224 5254 5548 5632 5803 5809 9894 9906 9909 10011 10071 10188 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10977 14886 14916 14919 14931 14949 14955 15039 15066 15087 15186 15249 15282 15288 15306 15363 15420 15486 15489 15513 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16083 16104 18958 18982 19000 19030 19048 19060 19084 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 23392 24109 24142 24403 24979 25423 25456 27346 27514 27598 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 50200 PRESSURE: 301200 42.742 37.8697 367.291 214.881 274.357 -241.141 -94.6893 -207.774 269.082 GPRESSURE: 301200 -16.8722 77.9811 222.061 215.043 390.775 -259.475 -60.7009 -160.41 288.352 PRESSAVG: 301200 -49.5263 34.2645 124.163 122.187 62.2169 66.2134 -125.998 -172.532 8.40398 GPRESSAVG: 301200 -57.1052 39.7016 125.02 121.268 69.5152 78.775 -124.411 -178.152 9.83926 ENERGY: 301200 2702.9565 11961.3430 6329.3266 238.3988 -122149.4209 2097.7899 727.8259 0.0000 30796.7185 -67295.0617 299.8938 -67079.7763 -67076.7274 299.8016 195.3936 220.7515 463788.9009 7.0315 7.4164 PRESSURE: 301250 -181.851 30.8493 430.607 156.932 475.634 -192.903 10.5756 -36.9273 -311.363 GPRESSURE: 301250 -115.759 34.4359 379.149 175.121 346.216 -187.603 -24.6398 2.29859 -177.568 PRESSAVG: 301250 -72.5937 142.471 300.849 276.531 -21.4257 -29.2075 -174.391 85.8297 -8.70048 GPRESSAVG: 301250 -64.6909 143.248 288.859 282.665 -23.4197 -31.3985 -164.669 90.2895 -10.9736 ENERGY: 301250 2771.6814 12021.7227 6393.4815 265.2388 -122240.2255 2052.7438 725.9834 0.0000 30590.2376 -67419.1363 297.8832 -67205.1089 -67200.2078 298.9073 -5.8603 17.6294 464318.0267 -34.2400 -33.0281 TCL: membrane dimensions at step 50300: {16.8824333934 -15.0438452826} TCL: Waters to push Up: 4435 4453 4465 4549 4564 4573 4594 4660 4726 4768 4840 4900 4915 5023 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10389 10413 10416 10527 10671 10737 10779 10788 10797 14871 14874 14880 14889 14910 14925 14928 14979 15042 15054 15120 15132 15165 15267 15345 15372 15408 15492 15804 15828 16086 16110 16242 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 21124 21406 25804 28537 30729 30783 30834 30867 30921 30945 32708 32819 34633 34717 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5077 5140 5200 5548 5632 5803 5809 9894 9906 9909 10011 10071 10188 10287 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14919 14931 14949 15039 15066 15087 15186 15249 15282 15288 15306 15363 15420 15486 15489 15513 15522 15525 15549 15612 15615 15678 15825 15984 16068 16083 16104 18958 18982 19000 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 23392 24109 24142 24403 24979 25423 25456 26293 27346 27514 27598 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 39331 39532 43252 43678 TCL: Reassign waters to push at step: 50300 PRESSURE: 301300 -34.7928 40.0958 -189.143 -90.8358 -248.478 -96.4617 -140.671 -50.0577 -124.008 GPRESSURE: 301300 12.1375 33.4639 -153.446 -83.771 -334.71 -5.12709 -116.786 -34.1323 -37.5743 PRESSAVG: 301300 -8.11422 -13.7796 145.869 2.03871 23.248 64.1794 -27.5977 167.328 58.87 GPRESSAVG: 301300 -22.0529 -21.0252 148.276 6.02804 32.6155 59.2674 -42.646 169.683 60.3184 ENERGY: 301300 2802.9110 11969.8112 6271.3946 249.7812 -121878.4858 1688.9661 744.5520 0.0000 30876.9058 -67274.1638 300.6747 -67064.3037 -67045.6866 299.6089 -135.7596 -120.0490 464770.7826 24.6679 23.6270 PRESSURE: 301350 -110.326 27.9094 -683.811 -71.6579 -82.3766 -167.229 -326.887 144.667 -353.241 GPRESSURE: 301350 -120.981 -30.4436 -614.462 -157.179 -40.6834 -94.983 -263.861 57.5299 -283.424 PRESSAVG: 301350 23.6157 179.985 -155.794 -19.4922 -58.2213 -47.7571 59.4701 94.5181 57.4844 GPRESSAVG: 301350 33.5303 180.944 -147.918 -29.3792 -66.2914 -45.9511 72.858 97.4967 68.3277 ENERGY: 301350 2743.1498 12107.0247 6310.3786 241.0934 -121986.6959 1745.7108 736.4763 0.0000 30910.2881 -67192.5742 300.9998 -66978.1770 -66974.7998 300.6258 -181.9813 -148.3627 465318.8188 7.6263 11.8555 TCL: membrane dimensions at step 50400: {16.8752476876 -15.0456599707} TCL: Waters to push Up: 4435 4453 4465 4540 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9858 9882 9888 9918 10035 10041 10047 10062 10095 10125 10275 10389 10413 10416 10671 10737 10779 10788 10797 14871 14874 14880 14925 14928 14979 15042 15054 15120 15132 15165 15267 15345 15372 15408 15492 15804 15828 16086 16110 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 22009 23800 25804 28537 30729 30783 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5077 5140 5200 5254 5548 5632 5803 5809 9894 9906 9909 9954 10011 10071 10086 10188 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14919 14931 14949 15039 15066 15087 15186 15249 15282 15288 15306 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16083 16104 18958 18982 19000 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19840 19900 19933 20683 22231 23392 24142 24403 24979 25423 25456 26293 27346 27514 27598 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 50400 PRESSURE: 301400 401.804 -712.736 119.345 -301.242 3.10116 -109.69 470.651 19.7189 44.4186 GPRESSURE: 301400 376.94 -701.193 64.1919 -307.456 68.7971 -99.6351 401.762 -30.685 100.947 PRESSAVG: 301400 43.1973 -237.037 -139.671 -86.7411 -28.7271 -127.947 232.77 190.788 48.9533 GPRESSAVG: 301400 34.6621 -236.857 -141.682 -84.3679 -17.4531 -130.852 225.035 172.87 44.9836 ENERGY: 301400 2750.2331 11941.1184 6260.3548 242.8559 -122303.3499 2161.6105 743.0973 0.0000 30921.4504 -67282.6295 301.1085 -67067.8974 -67064.5288 300.5016 149.7747 182.2278 464371.8388 21.1412 20.7309 PRESSURE: 301450 -27.9146 -673.06 73.7339 -53.2666 178.203 -125.87 100.658 -465.578 -181.352 GPRESSURE: 301450 99.213 -692.581 24.7797 -21.6676 92.5471 -113.599 243.618 -346.859 -160.634 PRESSAVG: 301450 -61.8512 -588.187 60.5093 -79.7566 29.4382 -218.253 229.07 -335.264 -65.8971 GPRESSAVG: 301450 -57.6055 -576.459 61.0017 -77.4989 18.0297 -210.016 229.045 -328.125 -63.4897 ENERGY: 301450 2786.8279 11922.8437 6246.2530 246.5471 -122091.6902 2013.7056 752.5923 0.0000 30829.8854 -67293.0352 300.2168 -67077.0132 -67082.6968 300.0866 -10.3545 10.3753 464520.9203 -32.7700 -34.3552 TCL: membrane dimensions at step 50500: {16.8445279336 -15.0295379436} TCL: Waters to push Up: 4435 4453 4465 4498 4525 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10125 10245 10275 10389 10413 10416 10671 10737 10740 10779 10788 10797 14871 14874 14880 14925 14928 14979 15042 15054 15120 15132 15165 15267 15345 15372 15408 15492 15804 15828 16086 16110 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 22009 23800 25804 28537 30729 30783 30834 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5077 5140 5200 5224 5254 5548 5632 5803 5809 9894 9906 9909 10011 10071 10128 10188 10320 10341 10350 10383 10461 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14919 14949 15039 15066 15186 15249 15282 15288 15306 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 16068 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19177 19183 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 23392 24142 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 50500 PRESSURE: 301500 -571.733 -62.5063 -153.026 235.002 -172.642 101.348 -389.613 -393.66 472.052 GPRESSURE: 301500 -549.466 -187.433 -196.068 267.362 -89.8133 89.1624 -341.419 -592.418 400.009 PRESSAVG: 301500 78.6135 -492.215 191.823 -21.937 -42.5078 201.561 54.7738 -262.786 -23.1295 GPRESSAVG: 301500 81.6337 -496.067 184.834 -23.6257 -37.0091 197.944 58.9909 -252.923 -33.4964 TIMING: 301500 CPU: 1430.29, 0.0277846/step Wall: 1430.29, 0.0277846/step, 1.54745 hours remaining, 87700 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 301500 2768.7880 12129.9865 6321.6623 242.2554 -122144.5704 2043.1408 722.2665 0.0000 30637.6152 -67278.8557 298.3445 -67067.1822 -67056.6859 299.2658 -90.7743 -79.7565 464279.2072 4.3254 3.7094 PRESSURE: 301550 -136.221 101.584 166.256 -73.3043 181.97 261.931 -201.28 121.339 38.6757 GPRESSURE: 301550 -97.0296 206.077 237.865 -63.7017 245.093 215.016 -213.787 58.4916 54.2495 PRESSAVG: 301550 23.9625 -161.642 84.5828 -95.3948 -35.7058 329.463 -251.481 -17.4588 -75.4222 GPRESSAVG: 301550 32.3697 -161.699 93.3751 -99.2691 -37.233 321.717 -257.601 -15.9253 -73.6872 ENERGY: 301550 2742.8309 12049.4421 6245.9890 263.5788 -122141.8551 2115.4280 732.2322 0.0000 30810.4681 -67181.8860 300.0277 -66970.5212 -66960.5083 300.2875 28.1417 67.4378 464382.5190 -29.0552 -26.1835 TCL: membrane dimensions at step 50600: {16.8389164214 -15.0260694192} TCL: Waters to push Up: 4435 4453 4465 4525 4549 4564 4573 4594 4660 4663 4669 4726 4768 4840 4846 4900 4915 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10095 10125 10275 10389 10413 10416 10671 10737 10788 10797 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15345 15372 15408 15492 15804 16086 16110 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 21124 22009 23800 25804 28537 30729 30783 30834 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5077 5140 5200 5224 5290 5548 5554 5803 5809 9894 9906 9909 9936 10011 10071 10128 10188 10320 10341 10350 10383 10455 10461 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14919 14931 14949 15039 15066 15087 15186 15249 15282 15288 15306 15420 15438 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 16068 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19759 19840 19900 19933 20683 22231 23392 24142 24403 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 50600 PRESSURE: 301600 217.696 87.8233 55.744 -451.232 8.75183 100.754 -132.315 172.275 76.3512 GPRESSURE: 301600 374.853 90.8519 99.8558 -244.329 -18.5155 101.372 -71.5052 104.366 36.6273 PRESSAVG: 301600 -30.6295 352.189 161.767 -12.4537 107.742 87.6347 -167.13 23.4858 -26.3454 GPRESSAVG: 301600 -37.1713 349.448 153.836 6.14716 106.188 98.2615 -153.452 22.1305 -23.0887 ENERGY: 301600 2752.3449 11928.6717 6392.3756 252.6388 -121798.1800 1937.0936 728.2295 0.0000 30692.6973 -67114.1287 298.8809 -66900.9993 -66895.6550 299.4063 100.9330 130.9883 464882.1284 16.9223 15.3094 PRESSURE: 301650 480.38 108.77 275.605 -191.181 -522.509 -162.113 478.229 73.6823 -651.857 GPRESSURE: 301650 434.484 88.4676 308.887 -308.255 -344.025 -300.375 478.106 36.1115 -715.908 PRESSAVG: 301650 -16.3853 327.755 243.049 -191.636 -75.1073 -63.7967 274.799 134.42 33.7075 GPRESSAVG: 301650 -10.1437 336.535 255.047 -200.241 -67.523 -68.3521 262.242 123.003 25.3998 ENERGY: 301650 2780.1527 12029.8298 6307.6377 242.5845 -121794.2224 1773.4687 728.9666 0.0000 30850.8526 -67080.7298 300.4210 -66865.4688 -66868.8613 299.4877 -231.3286 -208.4830 465377.0761 -19.2617 -17.4223 TCL: membrane dimensions at step 50700: {16.828216822 -15.0589180083} TCL: Waters to push Up: 4435 4453 4465 4549 4564 4573 4594 4660 4663 4669 4675 4726 4768 4840 4900 4915 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10095 10125 10200 10275 10293 10332 10389 10413 10416 10527 10671 10737 10788 10797 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15345 15378 15492 15804 15828 16086 16110 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 20863 21124 22009 23800 25804 28537 30729 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4909 4921 4966 5062 5068 5077 5140 5200 5224 5290 5434 5548 5632 5803 5809 9894 9903 9906 9909 9936 10011 10071 10128 10188 10320 10341 10350 10383 10455 10461 10482 10560 10563 10596 10617 10698 10722 10821 10920 10977 14886 14919 14931 14949 14955 15039 15066 15087 15186 15249 15282 15288 15306 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 16068 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19177 19183 19195 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19759 19798 19840 19900 19933 20683 22231 24142 24403 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 39331 39532 40048 43252 43678 45274 TCL: Reassign waters to push at step: 50700 PRESSURE: 301700 411.834 192.119 195.317 352.422 16.0964 -191.508 365.278 122.484 350.082 GPRESSURE: 301700 366.112 232.486 224.658 319.035 71.1953 -256.367 424.697 63.5058 401.325 PRESSAVG: 301700 76.7292 95.3611 -14.9057 57.8313 -26.9417 -225.037 209.514 100.7 10.2183 GPRESSAVG: 301700 75.9241 92.4808 -25.2394 57.1432 -22.0817 -232.346 224.138 114.223 13.6551 ENERGY: 301700 2778.3790 12015.6042 6302.7124 257.9808 -121870.9539 1987.7299 730.8314 0.0000 30718.8277 -67078.8884 299.1353 -66864.5924 -66864.0371 300.7552 259.3375 279.5441 464433.4485 20.0020 22.4992 PRESSURE: 301750 -441.786 182.206 -0.544458 327.601 -24.2196 -379.082 -91.5368 -58.744 533.625 GPRESSURE: 301750 -372.171 324.354 46.6204 375.068 -39.7597 -417.711 8.30229 69.5292 589.693 PRESSAVG: 301750 -36.7018 74.1041 -8.44781 234.348 -9.47058 -377.413 30.2694 -11.0134 -61.5576 GPRESSAVG: 301750 -31.7568 79.9416 0.756118 231.787 -19.689 -365.698 23.2016 -13.1104 -63.4979 ENERGY: 301750 2806.3272 11992.7631 6292.7104 235.8277 -121924.5237 1852.8853 732.1190 0.0000 31005.0731 -67006.8178 301.9228 -66793.5540 -66789.3725 300.3638 22.5397 59.2541 464132.1105 -35.9100 -38.3145 TCL: membrane dimensions at step 50800: {16.8363239084 -15.0843262486} TCL: Waters to push Up: 4435 4453 4465 4549 4564 4573 4594 4660 4669 4675 4726 4768 4840 4900 4915 5023 5284 5422 5533 5611 5737 5740 5827 5905 5968 6031 6055 6061 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10275 10293 10389 10413 10416 10527 10575 10578 10671 10737 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 16086 16110 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 20863 21124 21406 23800 25804 28537 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4681 4777 4807 4819 4855 4891 4897 4909 4921 4966 4996 5062 5068 5077 5140 5200 5224 5290 5434 5548 5554 5632 5803 9894 9903 9906 9909 9936 9954 9972 10011 10071 10128 10188 10320 10341 10350 10383 10455 10461 10482 10560 10563 10596 10617 10698 10722 10821 10920 10977 14886 14919 14931 14949 15039 15066 15087 15186 15249 15282 15288 15306 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16083 16104 18958 18982 19000 19021 19030 19048 19060 19084 19141 19147 19177 19183 19195 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19840 19900 19933 20683 22231 24142 24403 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 50800 PRESSURE: 301800 240.711 196.835 155.673 303.14 -21.3666 65.0682 -13.1461 265.12 405.277 GPRESSURE: 301800 154.463 91.2303 64.3262 266.94 89.7149 -12.1719 89.273 131.173 452.002 PRESSAVG: 301800 -9.14729 171.364 124.593 290.428 -8.89976 -421.895 20.0714 -180.378 -16.8443 GPRESSAVG: 301800 -7.65874 175.777 122.834 294.118 -10.995 -429.418 38.0713 -186.279 -12.7211 ENERGY: 301800 2792.3674 11913.5928 6323.3503 236.2505 -122080.8594 2165.9878 718.4436 0.0000 30852.2580 -67078.6090 300.4347 -66865.4466 -66855.8414 300.8218 208.2074 232.0600 463426.7831 -11.6305 -10.4583 PRESSURE: 301850 -474.646 -215.462 154.895 -253.657 -85.5576 -308.181 5.85578 -289.486 512.08 GPRESSURE: 301850 -331.8 -284.581 102.11 -233.903 -48.8569 -47.2154 32.1695 -355.421 402.173 PRESSAVG: 301850 -10.1491 60.016 -12.0753 122.886 86.5262 -21.6346 -204.241 73.4027 15.7489 GPRESSAVG: 301850 -11.7436 46.9458 -14.4997 118.293 89.8571 -19.4191 -224.106 65.0999 10.3771 ENERGY: 301850 2773.0115 12130.7571 6293.7184 253.7337 -121973.7977 1966.7837 719.0348 0.0000 30819.2738 -67017.4846 300.1135 -66803.4517 -66796.6523 300.7264 -16.0413 7.1720 463204.7056 30.7087 29.4969 TCL: membrane dimensions at step 50900: {16.7932093407 -15.121498556} TCL: Waters to push Up: 4435 4453 4465 4525 4549 4564 4573 4594 4660 4669 4675 4726 4768 4840 4900 4915 5284 5287 5422 5533 5611 5737 5740 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10275 10389 10413 10416 10575 10671 10737 10788 10797 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 20485 20863 21124 21406 22009 23800 25804 28537 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5224 5434 5548 5632 5803 9894 9903 9906 9909 10011 10071 10128 10188 10320 10341 10350 10383 10461 10464 10482 10560 10563 10596 10617 10698 10722 10821 10920 10977 14886 14919 14931 14949 15039 15066 15186 15249 15282 15288 15306 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 16068 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19759 19798 19900 19933 20683 21421 22231 24142 24403 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 50900 PRESSURE: 301900 -557.712 451.899 -47.2101 151.602 -193.004 128.543 -146.442 33.9871 228.535 GPRESSURE: 301900 -552.777 680.431 76.6609 188.846 -161.847 45.7383 -105.188 17.086 305.604 PRESSAVG: 301900 -24.3141 143.624 199.281 -32.1281 116.799 -174.771 57.111 -119.861 28.7125 GPRESSAVG: 301900 -31.8988 149.182 205.721 -30.1417 121.007 -169.928 62.8557 -117.023 33.5864 ENERGY: 301900 2745.1193 12009.5901 6289.2470 261.6375 -121751.7101 1713.4134 735.9110 0.0000 31043.2015 -66953.5903 302.2940 -66735.0139 -66745.8369 300.9237 -174.0604 -136.3401 463250.8324 40.3990 40.8983 PRESSURE: 301950 -252.599 194.203 -372.27 -109.555 -131.568 196.046 -359.916 135.285 -844.771 GPRESSURE: 301950 -208.534 196.271 -434.573 -215.148 -146.296 48.98 -412.839 33.6478 -746.476 PRESSAVG: 301950 -71.9876 154.959 22.3462 -154.904 57.1592 43.9852 -9.48496 -73.8065 20.2917 GPRESSAVG: 301950 -69.967 152.624 15.398 -151.31 56.9668 36.8199 -12.624 -69.7065 27.9892 ENERGY: 301950 2836.2123 12001.3889 6235.2774 266.9730 -122004.5194 1909.0103 748.1773 0.0000 30854.2687 -67153.2114 300.4543 -66940.9613 -66927.8055 300.1895 -409.6460 -367.1024 463794.9958 1.8211 4.9964 TCL: membrane dimensions at step 51000: {16.8224514094 -15.2115035905} TCL: Waters to push Up: 4453 4465 4498 4549 4564 4573 4594 4660 4669 4675 4726 4768 4840 4846 4900 4915 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6055 6061 9849 9852 9858 9918 10035 10041 10047 10062 10077 10095 10125 10272 10275 10332 10389 10413 10416 10671 10737 10788 10797 14871 14874 14880 14910 14925 14928 15042 15054 15120 15132 15165 15267 15300 15345 15372 15378 15492 15804 16086 16110 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 20485 20863 21124 21406 22009 23800 25804 28537 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4966 5053 5062 5068 5077 5140 5200 5224 5434 5548 5632 5803 9894 9906 9909 9936 10011 10071 10128 10188 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10596 10617 10698 10821 10920 10977 14886 14919 14931 14949 15039 15066 15186 15249 15282 15288 15306 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16083 16104 18958 18982 19000 19021 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19594 19624 19714 19759 19840 19900 19933 20683 21421 22231 24142 24403 24979 25423 25456 26293 27346 27514 27598 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 51000 WRITING COORDINATES TO DCD FILE AT STEP 302000 WRITING COORDINATES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 302000 123.855 191.558 -518.187 73.9086 -257.481 50.5932 -408.722 47.8115 -266.513 GPRESSURE: 302000 43.9927 240.088 -493.772 24.9246 -189.099 8.3926 -297.022 192.732 -228.538 PRESSAVG: 302000 68.6228 213.402 -147.221 -25.4846 -52.0899 249.076 -100.589 218.879 -28.935 GPRESSAVG: 302000 70.9168 207.707 -148.139 -34.0534 -55.2771 257.206 -94.6276 212.129 -31.5558 TIMING: 302000 CPU: 1444.23, 0.0278944/step Wall: 1444.23, 0.0278944/step, 1.54969 hours remaining, 87982 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 302000 2823.8351 12102.6947 6360.8114 248.6085 -121965.9881 1874.1093 729.6483 0.0000 30805.6022 -67020.6786 299.9803 -66803.9583 -66808.9432 299.8052 -133.3799 -124.5479 463749.8353 -4.1340 -5.3054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 302000 PRESSURE: 302050 321.858 -318.999 -68.7501 -90.1767 88.2621 252.559 -26.3213 398.073 -562.73 GPRESSURE: 302050 374.079 -314.525 -128.495 -7.26363 119.12 243.257 -22.1066 201.635 -608.351 PRESSAVG: 302050 -20.9674 -19.3483 -124.395 43.8205 -26.5007 -36.0759 -33.6836 52.2366 3.00869 GPRESSAVG: 302050 -12.8863 -0.508094 -126.847 45.5621 -25.9702 -38.3127 -26.4826 64.4493 7.96135 ENERGY: 302050 2772.8193 12021.9079 6339.8072 258.7833 -121849.0225 1823.1983 716.7809 0.0000 30805.9674 -67109.7581 299.9839 -66892.9183 -66898.4883 299.9468 -50.8697 -38.3838 464349.0887 -14.8198 -10.2984 TCL: membrane dimensions at step 51100: {16.858919839 -15.251083994} TCL: Waters to push Up: 4435 4453 4465 4498 4525 4549 4561 4564 4573 4594 4660 4669 4726 4768 4840 4846 4900 4915 5023 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9870 9918 10035 10041 10047 10062 10077 10095 10125 10245 10272 10275 10389 10413 10416 10575 10671 10737 10788 10797 14871 14874 14880 14889 14904 14910 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15378 15492 15804 16086 16110 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 21124 21406 22009 25804 28537 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5077 5140 5200 5224 5434 5548 5632 5803 5809 9894 9903 9906 9909 9936 10011 10071 10128 10188 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14919 14931 14949 15039 15066 15249 15282 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16083 16104 18958 18982 19000 19021 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19900 19933 20683 22231 23392 24142 24403 24979 25423 25456 26293 27346 27514 27598 30792 30876 30882 32765 34603 34726 34732 34741 36588 36657 36723 39331 39532 40021 43252 43678 45274 TCL: Reassign waters to push at step: 51100 PRESSURE: 302100 -23.6674 262.281 333.542 429.713 -48.8265 -8.57738 228.502 -84.5753 310.871 GPRESSURE: 302100 -24.4413 325.746 258.042 422.063 -38.195 18.4341 274.476 -134.208 344.606 PRESSAVG: 302100 19.6863 152.658 239.377 389.231 -73.082 64.2994 201.438 128.685 59.3714 GPRESSAVG: 302100 7.36723 149.459 236.664 387.601 -71.5118 55.3426 197.859 127.205 55.9882 ENERGY: 302100 2793.9178 12075.9784 6317.0917 243.5906 -122080.8385 1929.6678 714.4346 0.0000 30915.5280 -67090.6295 301.0508 -66876.3147 -66872.5674 300.1803 79.4591 93.9898 464184.0667 1.9919 -2.7188 PRESSURE: 302150 313.617 -188.907 164.897 -171.312 37.1544 145.992 274.524 -87.4947 62.7423 GPRESSURE: 302150 229.768 -102.344 215.019 -127.429 80.4022 -22.469 400.325 60.1823 121.067 PRESSAVG: 302150 20.1595 -46.8704 222.116 103.265 -6.59482 33.1548 191.999 -144.996 31.8379 GPRESSAVG: 302150 24.3226 -49.2248 227.158 114.946 -14.4647 34.6852 190.223 -148.216 36.9051 ENERGY: 302150 2772.6616 12133.4055 6293.8971 240.8473 -122260.3549 2156.7743 726.6018 0.0000 30799.5578 -67136.6096 299.9215 -66919.7005 -66924.7068 301.5446 137.8380 143.7456 464070.4610 15.1342 15.5877 TCL: membrane dimensions at step 51200: {16.8875931671 -15.255981452} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4564 4573 4594 4660 4669 4726 4768 4834 4840 4900 4915 5023 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9918 10014 10035 10041 10047 10062 10077 10095 10125 10245 10272 10275 10389 10413 10416 10575 10671 10737 10740 10788 10797 14871 14874 14880 14910 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15378 15492 15804 15828 16086 16110 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 20485 20863 21124 22009 25804 28537 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5140 5200 5224 5434 5548 5632 5803 9894 9903 9906 9909 9954 10011 10071 10128 10188 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10596 10617 10698 10722 10821 10920 10977 11004 14886 14919 14931 14949 15039 15063 15066 15186 15249 15282 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15612 15615 15678 15825 15909 15984 16068 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19594 19624 19714 19759 19798 19900 19933 20683 21421 22231 23392 24109 24142 24403 24979 25423 25456 26293 27346 27514 27598 30792 30876 30882 30897 32765 34603 34726 34732 34741 36588 36657 36723 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 51200 PRESSURE: 302200 418.602 170 -289.993 87.8872 -437.299 -183.42 32.2453 -226.731 -274.61 GPRESSURE: 302200 356.435 122.047 -180.056 124.582 -266.931 -142.992 82.5472 -114.629 -324.995 PRESSAVG: 302200 35.49 -4.16178 -45.5549 -50.3398 -3.0593 -60.3064 220.829 -224.103 -5.27601 GPRESSAVG: 302200 29.4759 -14.2768 -40.8414 -51.3138 4.70013 -63.7336 228.153 -215.427 -7.57097 ENERGY: 302200 2759.9600 12059.9721 6299.8872 244.6927 -122271.1795 1967.3195 720.9178 0.0000 31114.0846 -67104.3455 302.9843 -66890.2153 -66883.9067 301.1621 -97.7690 -78.4966 463838.6991 9.0516 8.8684 PRESSURE: 302250 -747.831 290.805 -194.141 75.0343 199.942 -161.211 -24.8215 0.164743 -245.941 GPRESSURE: 302250 -739.682 328.25 -294.936 -7.10995 267.348 -99.6558 144.548 7.88573 -202.815 PRESSAVG: 302250 -24.156 155.621 -181.979 8.73897 -43.981 -19.4873 61.5601 23.2731 11.3334 GPRESSAVG: 302250 -21.338 142.752 -187.353 13.8593 -48.5305 -14.5188 69.5734 23.1484 12.3001 ENERGY: 302250 2795.9040 11921.8624 6333.2503 262.4179 -122056.6658 1990.1864 749.1306 0.0000 30781.9301 -67221.9842 299.7498 -67010.5552 -66995.1514 300.7443 -264.6099 -225.0496 464251.8894 -18.9345 -19.1895 TCL: membrane dimensions at step 51300: {16.8793181011 -15.2558881105} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4660 4726 4768 4834 4840 4846 4900 4915 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5836 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10095 10125 10170 10272 10275 10293 10332 10389 10413 10416 10527 10671 10737 10779 10788 10797 14871 14874 14880 14910 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15378 15492 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 20278 20485 20863 21124 21406 22009 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4738 4777 4807 4819 4855 4909 4921 4966 5002 5062 5068 5077 5140 5200 5224 5548 5632 5803 9894 9903 9906 9909 9972 10071 10128 10188 10320 10341 10350 10383 10455 10461 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14919 14931 14949 15039 15063 15066 15186 15249 15282 15288 15306 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19900 19933 20683 21421 22231 23392 24109 24142 24403 24979 25423 25456 26110 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 39331 39532 39802 40048 43252 43678 45274 TCL: Reassign waters to push at step: 51300 PRESSURE: 302300 -225.894 -357.273 19.0888 -586.742 -62.5687 -222.083 49.606 63.9944 -86.944 GPRESSURE: 302300 -265.779 -295.458 93.845 -495.391 96.6825 -252.035 103.363 24.6437 -112.024 PRESSAVG: 302300 16.8665 82.2336 -32.1336 -158.908 -108.848 -122.829 19.624 95.2926 75.0197 GPRESSAVG: 302300 21.39 92.4866 -26.2208 -165.755 -100.024 -124.807 5.17272 89.454 69.6408 ENERGY: 302300 2794.9227 11876.8471 6333.6231 249.2043 -122048.1368 1934.6639 724.7774 0.0000 30831.3658 -67302.7325 300.2312 -67090.5238 -67077.9865 300.1020 -125.1356 -93.7068 464406.4745 -5.6539 -2.9978 PRESSURE: 302350 16.9191 160.533 108.273 160.116 95.8298 -200.426 -19.6924 133.581 175.813 GPRESSURE: 302350 123.156 177.987 115.067 204.168 115.826 -265.172 46.2783 155.427 181.447 PRESSAVG: 302350 -129.327 38.3025 12.6693 -74.373 93.6551 -260.177 -10.6288 88.025 -56.0193 GPRESSAVG: 302350 -131.66 52.1424 16.0774 -73.8669 86.5797 -265.367 -5.21679 89.2765 -51.0321 ENERGY: 302350 2788.0065 11933.4455 6309.7490 247.9556 -122182.0736 2091.4529 728.5559 0.0000 30848.9812 -67233.9270 300.4028 -67025.5245 -67003.7664 299.1444 96.1873 140.1430 464920.9020 -30.5637 -32.0374 TCL: membrane dimensions at step 51400: {16.8552847912 -15.2689166267} TCL: Waters to push Up: 4453 4465 4525 4549 4564 4573 4594 4660 4726 4768 4840 4846 4900 4915 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10170 10275 10332 10389 10413 10416 10671 10779 10788 10797 10851 14871 14874 14880 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15378 15408 15492 15804 15828 16086 16110 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 20863 21124 22009 25804 28537 30783 30834 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5077 5140 5200 5224 5548 5632 5803 9894 9903 9906 9909 9936 10071 10086 10188 10320 10341 10350 10383 10455 10461 10482 10560 10563 10596 10617 10698 10722 10821 10920 10977 11004 14886 14919 14931 14949 15039 15063 15066 15102 15186 15249 15282 15288 15306 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19840 19900 19933 20683 21421 22231 23392 24109 24142 24250 24403 24979 25330 25423 25456 26110 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 39331 39532 39802 43252 43678 45202 45274 TCL: Reassign waters to push at step: 51400 PRESSURE: 302400 -40.4361 -125.293 6.1282 11.8376 193.427 -141.809 -42.1918 59.1827 96.1632 GPRESSURE: 302400 -54.6309 -200.911 -67.343 34.1648 333.427 -117.063 -107.739 217.572 95.5706 PRESSAVG: 302400 87.1059 -61.3147 115.61 42.0504 2.84797 -256.318 4.07288 65.0542 64.0032 GPRESSAVG: 302400 89.6871 -68.2632 111.285 44.1433 5.21536 -245.169 -5.13811 58.7875 64.3679 ENERGY: 302400 2770.5199 12013.1766 6324.3399 243.4756 -122250.3266 2191.7994 734.7814 0.0000 30744.9711 -67227.2627 299.3899 -67011.9891 -67015.0112 299.7688 83.0513 124.7887 465242.5074 51.3190 53.0901 PRESSURE: 302450 -392.877 -9.58472 -195.104 263.475 -123.4 -175.58 -170.849 -187.559 -170.973 GPRESSURE: 302450 -376.806 1.6791 -120.225 279.147 -99.3454 -332.327 -235.153 -160.231 -108.417 PRESSAVG: 302450 -154.663 13.764 -49.7179 244.369 46.184 -212.926 -35.6939 -169.821 -55.8901 GPRESSAVG: 302450 -158.552 7.38001 -56.0831 242.105 49.2144 -228.08 -31.995 -165.367 -59.1586 ENERGY: 302450 2777.0151 11918.6780 6259.0816 249.3045 -121911.6727 1945.6312 724.9187 0.0000 30857.2120 -67179.8316 300.4829 -66966.7276 -66961.5011 299.8923 -229.0835 -194.8562 465970.9710 -54.7897 -56.1653 TCL: membrane dimensions at step 51500: {16.8510086463 -15.2510562819} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4564 4573 4594 4660 4726 4768 4840 4846 4900 4915 5083 5284 5287 5422 5533 5539 5611 5737 5740 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10170 10275 10332 10389 10413 10416 10527 10575 10671 10788 10797 14871 14874 14880 14904 14928 15042 15054 15120 15132 15165 15267 15300 15345 15372 15378 15408 15492 15804 16110 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 20485 21124 22009 23800 25804 28537 30783 30834 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4741 4777 4807 4819 4855 4891 4897 4909 4921 4966 5062 5068 5077 5140 5200 5224 5548 5632 5803 9894 9906 9909 10071 10188 10320 10341 10350 10383 10461 10482 10560 10563 10596 10617 10698 10722 10821 10920 10977 14886 14919 14931 14949 14994 15039 15063 15066 15087 15102 15186 15249 15282 15288 15306 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19840 19900 19933 20683 22231 23392 24109 24142 24250 24979 25330 25423 25456 26110 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 51500 PRESSURE: 302500 104.782 -47.6048 78.2624 73.3135 272.723 -87.4078 285.121 -169.882 223.262 GPRESSURE: 302500 98.3366 -59.9975 -120.423 139.341 238.793 -94.4864 261.342 -319.433 327.082 PRESSAVG: 302500 -31.9158 -90.8775 -122.497 132.162 -72.5372 -247.942 15.8297 -370.864 26.6688 GPRESSAVG: 302500 -47.2823 -81.9868 -116.138 131.321 -67.8915 -246.319 14.3695 -380.901 33.6589 TIMING: 302500 CPU: 1458.12, 0.0277706/step Wall: 1458.12, 0.0277706/step, 1.53895 hours remaining, 87754 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 302500 2763.2161 12087.8030 6328.0519 242.2726 -122198.0138 2181.7790 743.2713 0.0000 30788.2925 -67063.3274 299.8118 -66850.0308 -66844.6224 300.6365 200.2556 221.4039 464932.4041 -25.9281 -27.1716 PRESSURE: 302550 295.273 130.636 -120.355 61.4157 421.606 -31.4867 67.4795 -206.082 83.5472 GPRESSURE: 302550 311.084 -60.6734 -59.0944 -12.3266 386.603 35.3724 15.9159 -210.213 182.659 PRESSAVG: 302550 -14.9911 30.3369 -178.491 54.0709 10.0403 224.174 54.1347 89.5533 -21.2708 GPRESSAVG: 302550 -8.72801 22.7817 -179.714 54.9077 6.69972 222.864 50.5933 95.7516 -27.487 ENERGY: 302550 2796.7793 12026.8273 6346.1407 223.5622 -122323.8419 2040.2094 758.9396 0.0000 31034.5587 -67096.8247 302.2099 -66882.8500 -66877.3598 301.3817 266.8089 293.4490 464768.4823 -8.7405 -9.8384 TCL: membrane dimensions at step 51600: {16.816544985 -15.2403469928} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4549 4561 4564 4573 4594 4660 4726 4768 4840 4900 4915 5083 5284 5287 5422 5533 5539 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9888 9918 10035 10041 10047 10062 10077 10095 10125 10170 10275 10332 10389 10413 10416 10527 10671 10788 10797 14871 14874 14880 14910 14925 14928 15042 15054 15120 15132 15165 15267 15300 15345 15372 15378 15492 15804 15828 16086 16110 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 21124 22009 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5077 5140 5200 5224 5434 5548 5632 5803 9894 9903 9906 9909 10071 10128 10188 10320 10341 10350 10383 10455 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 14886 14919 14931 14949 14994 15039 15063 15066 15102 15186 15249 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16083 16104 18958 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19714 19759 19798 19900 20683 22231 23392 24142 24250 24979 25330 25423 25456 26110 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 39331 39532 39802 40021 43252 43678 45202 45274 TCL: Reassign waters to push at step: 51600 PRESSURE: 302600 -276.778 183.985 -90.9273 97.6848 9.76929 35.3554 74.901 64.5831 40.9147 GPRESSURE: 302600 -255.761 216.334 33.2722 124.107 54.153 71.1063 -23.1722 -28.7475 41.2364 PRESSAVG: 302600 18.075 190.401 -109.468 84.0232 23.7671 192.778 48.345 80.0219 -21.6913 GPRESSAVG: 302600 17.1688 192.016 -108.609 72.9769 23.7664 208.449 60.715 83.4528 -16.4881 ENERGY: 302600 2747.2427 12007.8110 6357.9688 241.1690 -121826.7553 1827.9592 726.7319 0.0000 30910.9989 -67006.8738 301.0067 -66791.9935 -66787.8590 301.2517 -75.3647 -53.4571 464651.5736 6.7169 8.1490 PRESSURE: 302650 -359.426 -277.872 158.442 -228.59 92.3681 -25.4818 96.5255 168.647 -290.45 GPRESSURE: 302650 -258.034 -359.941 14.9081 -296.463 168.748 -173.39 41.2147 152.636 -376.201 PRESSAVG: 302650 -119.583 146.844 -84.9248 131.465 30.5217 -83.8714 -30.5668 70.7071 63.3043 GPRESSAVG: 302650 -118.424 138.409 -86.5222 152.571 36.4239 -94.8962 -35.4141 63.9447 52.0764 ENERGY: 302650 2797.9459 12055.3474 6308.7888 247.0985 -122021.9976 1804.5166 722.2305 0.0000 31018.5570 -67067.5129 302.0541 -66851.9208 -66847.2183 301.2767 -185.8359 -155.1624 463750.9743 -8.5858 -9.9747 TCL: membrane dimensions at step 51700: {16.8392700869 -15.2429377724} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4660 4675 4726 4768 4840 4900 4915 5056 5083 5284 5287 5422 5533 5611 5737 5740 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9888 9918 10035 10041 10047 10062 10077 10095 10125 10275 10332 10389 10413 10416 10575 10671 10788 10797 14871 14874 14880 14889 14925 14928 15042 15054 15120 15132 15165 15267 15300 15345 15372 15378 15492 15804 15828 16086 16110 18949 18952 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19525 19540 20278 20485 20863 21124 22009 25804 28537 30783 30834 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5077 5140 5200 5224 5434 5548 5632 5803 9894 9903 9906 9909 9954 10011 10071 10128 10188 10320 10341 10350 10383 10455 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 14886 14919 14931 14949 14994 15039 15063 15066 15102 15249 15288 15306 15357 15363 15420 15486 15513 15522 15525 15549 15552 15612 15615 15825 15984 16068 16074 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19165 19177 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19840 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 26110 27346 27514 30792 30876 30882 32765 34603 34726 34732 34741 36588 36657 36723 39331 39532 39802 43252 43678 45202 45274 TCL: Reassign waters to push at step: 51700 PRESSURE: 302700 38.6478 107.017 97.0679 285.53 -195.612 -111.334 115.834 324.1 -131.816 GPRESSURE: 302700 78.1486 74.6647 42.2425 215.893 -200.879 -85.1469 213.344 412.383 -134.6 PRESSAVG: 302700 76.4054 -54.1619 181.479 92.9946 143.428 -153.659 90.5345 129.232 -29.0456 GPRESSAVG: 302700 75.5451 -53.5025 172.292 89.078 135.874 -157.779 89.8893 142.034 -22.9404 ENERGY: 302700 2802.2125 11991.8238 6376.5661 254.7913 -122183.6757 2025.7219 726.2451 0.0000 30818.6843 -67187.6305 300.1077 -66978.0732 -66949.3163 301.0423 -96.2599 -85.7767 462246.7358 63.5960 62.8261 PRESSURE: 302750 179.258 399.115 -340.186 397.349 -350.745 -386.803 -166.512 54.7449 -334.043 GPRESSURE: 302750 174.925 425.252 -295.299 263.506 -300.032 -364.476 -277.226 37.5329 -314.251 PRESSAVG: 302750 54.3805 16.0564 23.0956 130.951 -41.6667 -351.779 77.2523 109.5 -6.70206 GPRESSAVG: 302750 50.877 23.5385 35.0583 130.909 -37.1124 -355.192 69.1119 106.575 -8.94991 ENERGY: 302750 2801.3405 11952.9679 6348.3338 240.9096 -122399.5156 1946.5086 726.3663 0.0000 31014.3998 -67368.6891 302.0136 -67154.3606 -67148.0507 299.9467 -168.5098 -146.4525 461731.2213 2.0039 1.6049 TCL: membrane dimensions at step 51800: {16.8549179466 -15.1998413335} TCL: Waters to push Up: 4435 4453 4525 4540 4549 4564 4573 4594 4660 4726 4768 4840 4900 4915 5083 5284 5287 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9888 9918 10035 10041 10047 10062 10077 10095 10125 10200 10275 10293 10332 10389 10413 10416 10575 10671 10740 10788 10797 10851 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15378 15492 15804 15828 16110 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20278 20485 21124 22009 25804 28537 30783 30834 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4702 4738 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5077 5140 5200 5224 5434 5548 5632 5803 9894 9903 9906 9909 10071 10188 10215 10320 10341 10350 10383 10455 10464 10482 10560 10563 10596 10617 10698 10722 10821 10920 10977 14886 14919 14931 14949 14994 15039 15063 15066 15249 15282 15288 15306 15357 15363 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15825 15984 16068 16074 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19900 19933 20683 22231 23392 24142 24250 24403 24979 25423 25456 26110 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 39331 39532 39802 40021 43252 43678 45202 45274 TCL: Reassign waters to push at step: 51800 PRESSURE: 302800 69.1 52.0921 -144.259 -207.875 -28.0919 -505.576 83.8741 -282.63 21.5549 GPRESSURE: 302800 45.5099 -65.015 -184.371 -143.343 113.066 -518.739 34.7887 -304.629 -74.6413 PRESSAVG: 302800 -5.24224 175.288 -334.456 25.9044 46.7971 -380.599 -96.9238 -58.227 -29.607 GPRESSAVG: 302800 -6.68782 188.549 -344.573 18.0626 57.9328 -374.187 -95.2514 -69.9373 -37.6884 ENERGY: 302800 2760.0950 12184.4639 6280.6791 267.1912 -122478.9922 2025.2384 714.3471 0.0000 30865.7992 -67381.1783 300.5665 -67163.0195 -67172.2950 301.0023 20.8543 27.9783 461699.7389 3.9826 4.5189 PRESSURE: 302850 -301.775 272.667 -262.844 171.067 -94.0321 20.9945 -185.192 -261.1 164.589 GPRESSURE: 302850 -274.692 221.746 -103.611 56.2124 -48.8064 151.177 -129.014 -156.893 144.548 PRESSAVG: 302850 9.00746 203.373 -251.029 -3.81983 34.3507 15.2396 -92.4531 -29.0853 -43.9512 GPRESSAVG: 302850 12.4358 192.651 -243.46 -10.1769 30.4262 17.7588 -82.2987 -28.661 -46.6878 ENERGY: 302850 2738.4152 12081.0079 6337.7424 243.0683 -122076.9049 1873.1672 718.5781 0.0000 30866.4267 -67218.4992 300.5726 -67003.0488 -67004.3659 300.8031 -77.0727 -59.6501 461516.2111 -0.1977 -1.2753 TCL: membrane dimensions at step 51900: {16.8702964446 -15.255375116} TCL: Waters to push Up: 4435 4453 4525 4540 4549 4564 4573 4594 4660 4675 4726 4768 4840 4900 4915 5083 5233 5284 5287 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9888 9918 10035 10041 10047 10062 10077 10095 10125 10200 10275 10293 10332 10389 10413 10416 10527 10671 10788 10797 14871 14874 14880 14910 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15345 15378 15492 15804 15828 16110 16242 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 19540 20278 20485 21124 21406 22009 25804 28537 30783 30834 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5077 5140 5200 5434 5548 5632 5803 9894 9903 9906 9909 9936 10071 10188 10215 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10596 10617 10698 10722 10821 10920 10977 14886 14919 14931 14949 14994 15039 15063 15066 15186 15249 15288 15306 15357 15363 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15825 15984 16068 16074 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19900 19933 20683 22231 23392 24142 24250 24403 24979 25423 25456 26110 26293 26653 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 34741 36588 36657 39331 39532 39802 40021 43252 43678 45274 TCL: Reassign waters to push at step: 51900 PRESSURE: 302900 553.638 -302.398 257.461 -33.6067 -177.313 334.963 305.903 140.33 -56.4511 GPRESSURE: 302900 534.608 -226.311 162.602 97.5811 -185.093 433.284 213.347 151.975 50.8758 PRESSAVG: 302900 -40.2385 24.6328 78.7209 126.761 24.5073 352.653 119.498 30.2336 -103.402 GPRESSAVG: 302900 -39.273 20.6059 70.7886 140.395 20.9571 363.153 117.425 28.5962 -92.2751 ENERGY: 302900 2808.8513 12113.0983 6358.1500 243.1648 -122115.7165 1848.6172 730.5426 0.0000 30943.4638 -67069.8284 301.3228 -66856.5152 -66848.7782 301.6191 106.6247 133.4635 462101.3956 -39.7112 -36.8636 PRESSURE: 302950 -216.077 25.4541 -118.474 372.984 1012.76 172.283 239.516 152.377 -70.8402 GPRESSURE: 302950 -175.423 -75.2338 -145.129 401.378 1025.52 89.3589 292.155 20.994 -78.0248 PRESSAVG: 302950 -68.971 -315.363 -1.76303 18.7685 83.7816 34.6251 170.403 6.01622 3.64203 GPRESSAVG: 302950 -60.237 -312.788 1.29358 24.4961 90.8213 20.5775 173.688 8.01452 -8.40717 ENERGY: 302950 2791.7360 11963.9722 6289.0504 251.1525 -122048.8072 1946.9600 739.5438 0.0000 30966.0803 -67100.3120 301.5431 -66882.9627 -66888.5530 301.0824 241.9462 257.3560 461299.3343 6.1509 7.3924 TCL: membrane dimensions at step 52000: {16.8876352957 -15.2363295765} TCL: Waters to push Up: 4435 4453 4465 4474 4525 4540 4549 4561 4564 4573 4594 4660 4675 4726 4768 4840 4900 4915 5083 5233 5284 5287 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9888 9918 10014 10035 10041 10047 10062 10077 10095 10200 10275 10332 10389 10413 10416 10575 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15345 15372 15492 15804 15828 16110 16242 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 19540 20278 20485 21124 21406 22009 25804 28537 30783 30834 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5077 5140 5200 5224 5434 5548 5632 5803 9894 9906 9909 9936 10071 10128 10188 10215 10320 10341 10350 10383 10455 10461 10464 10482 10560 10563 10596 10617 10698 10722 10821 10920 14886 14919 14931 14949 15039 15063 15066 15186 15249 15288 15306 15357 15363 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15825 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19840 19900 19933 20683 22231 23392 24142 24250 24403 24979 25423 25456 26110 26293 26653 27346 27514 30792 30876 30882 32765 34603 34726 34732 36588 36657 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 52000 WRITING COORDINATES TO DCD FILE AT STEP 303000 WRITING COORDINATES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 303000 547.289 62.5593 -165.846 200.243 686.994 -71.6686 36.487 175.071 484.576 GPRESSURE: 303000 489.991 -71.3433 -211.774 128.785 748.068 -60.7457 61.5024 345.684 523.832 PRESSAVG: 303000 40.521 -172.439 -237.321 97.6083 -21.3856 -235.466 69.5837 -90.3752 64.5497 GPRESSAVG: 303000 32.8353 -165.975 -242.284 73.4593 -16.7889 -237.747 72.1544 -90.2627 65.659 TIMING: 303000 CPU: 1472.05, 0.0278715/step Wall: 1472.05, 0.0278715/step, 1.54067 hours remaining, 87979 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 303000 2763.8479 12028.8769 6308.5027 252.9388 -122224.8340 2222.8123 697.7792 0.0000 31009.8035 -66940.2727 301.9688 -66724.0878 -66727.0278 302.0807 572.9527 587.2973 461306.0509 27.8951 27.2352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 303000 PRESSURE: 303050 -125.773 380.167 -445.819 153.647 123.948 -19.7161 -431.577 127.509 9.48233 GPRESSURE: 303050 -54.035 427.273 -493.463 246.12 17.1451 -26.2844 -396.333 177.033 59.8191 PRESSAVG: 303050 -2.6213 162.401 -224.236 95.1851 -10.7477 -245.52 -160.086 -9.37582 5.89993 GPRESSAVG: 303050 6.99863 164.724 -209.867 101.157 -22.1241 -254.301 -171.095 -6.92881 2.5501 ENERGY: 303050 2750.7502 12122.5831 6368.8708 228.4600 -122008.2537 1842.8444 719.0566 0.0000 30971.7755 -67003.9131 301.5985 -66789.8590 -66783.9419 301.4431 2.5525 7.6431 462498.3344 -2.4897 -4.1918 TCL: membrane dimensions at step 52100: {16.8814119577 -15.2200195051} TCL: Waters to push Up: 4435 4453 4465 4525 4540 4549 4561 4564 4573 4594 4660 4726 4768 4840 4900 4915 5083 5233 5284 5287 5422 5533 5539 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9882 9888 9918 10014 10035 10041 10047 10062 10095 10125 10200 10275 10332 10389 10413 10416 10575 10671 10788 10797 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15345 15372 15492 15804 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 21124 22009 23800 25804 28537 30783 30834 30867 30921 30945 32708 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4681 4702 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5077 5140 5200 5224 5434 5548 5632 5803 9894 9906 9909 9936 9954 10071 10086 10128 10188 10215 10320 10341 10350 10383 10461 10560 10563 10596 10617 10698 10722 10821 10920 10977 14886 14919 14931 14949 15039 15063 15066 15186 15249 15288 15306 15357 15363 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19900 20683 21421 22231 23392 24142 24250 24403 24979 25423 25456 26110 27346 27514 30792 30876 30882 32765 34603 34726 34732 34741 36588 36657 36856 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 52100 PRESSURE: 303100 15.1043 292.944 -146.465 -45.1697 -340.024 93.6862 -333.707 169.251 -100.01 GPRESSURE: 303100 2.21943 233.563 -158.388 -132.131 -189.013 181.247 -213.031 202.966 -216.962 PRESSAVG: 303100 65.7796 323.763 -71.866 25.2632 -69.0775 115.67 -173.638 212.952 -19.0166 GPRESSAVG: 303100 61.4369 318.238 -80.2264 26.3746 -61.8806 112.347 -167.686 217.261 -20.4742 ENERGY: 303100 2793.4970 12132.2161 6295.3457 259.1131 -121981.7564 1983.8738 732.6714 0.0000 30754.7333 -67030.3060 299.4850 -66814.3604 -66813.2794 301.3488 -141.6430 -134.5852 463203.6951 -7.4382 -6.9726 PRESSURE: 303150 -336.108 313.383 202.69 286.794 -151.019 208.18 -137.553 260.429 853.416 GPRESSURE: 303150 -288.09 339.209 339.439 323.356 -135.932 301.035 -115.752 186.641 860.307 PRESSAVG: 303150 -20.004 307.629 184.206 103.02 -1.76866 113.116 -88.4419 209.999 42.6782 GPRESSAVG: 303150 -26.3815 316.316 189.616 97.507 4.66569 124.646 -85.3743 213.447 43.3414 ENERGY: 303150 2822.1275 12053.6229 6375.8158 233.9285 -121947.4045 1876.5298 723.4421 0.0000 30863.6662 -66998.2716 300.5458 -66784.8818 -66775.3649 300.0913 122.0964 145.4285 463109.0798 6.9685 7.2085 TCL: membrane dimensions at step 52200: {16.8553611759 -15.237138986} TCL: Waters to push Up: 4435 4453 4465 4540 4549 4561 4564 4573 4594 4660 4663 4726 4768 4840 4900 4915 5056 5083 5233 5284 5287 5422 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9888 9918 10014 10035 10041 10047 10062 10095 10125 10200 10275 10332 10389 10413 10416 10527 10671 10788 10797 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15345 15372 15492 15804 15828 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 20863 21124 22009 25804 28537 30783 30834 30921 30945 32708 32819 34633 34717 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4462 4522 4552 4585 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5224 5434 5548 5554 5632 5803 5809 5875 9894 9903 9906 9909 9936 9954 10086 10128 10188 10215 10320 10341 10350 10383 10455 10461 10482 10560 10563 10596 10617 10698 10722 10821 14886 14919 14931 14949 15039 15063 15066 15186 15249 15282 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 18958 18982 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19759 19798 19900 19933 20683 21421 22231 22870 23392 24142 24250 24403 24979 25423 25456 26110 26293 27346 27514 30792 30876 30882 30897 32765 34603 34726 34732 36588 36657 36856 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 52200 PRESSURE: 303200 -246.692 12.0066 518.479 245.203 236.345 54.3503 258.564 416.476 -242.095 GPRESSURE: 303200 -181.51 -88.1119 438.203 314.837 159.785 19.1372 208.159 428.404 -143.293 PRESSAVG: 303200 14.7535 -26.3052 243.732 84.4763 51.3909 60.4066 -89.3507 214.863 16.5514 GPRESSAVG: 303200 19.0724 -30.4002 234.342 94.8856 44.4101 53.8636 -98.2819 199.931 17.3522 ENERGY: 303200 2798.9189 12020.6717 6351.6457 248.0193 -122138.8990 1993.2174 723.4072 0.0000 31070.4794 -66932.5393 302.5597 -66720.8618 -66702.3853 300.8615 -84.1473 -55.0060 464082.8277 27.5653 26.9449 PRESSURE: 303250 -248.875 1.17056 153.777 166.777 198.483 -385.525 337.587 208.862 -433.75 GPRESSURE: 303250 -266.68 90.0023 238.141 148.474 182.51 -306.441 235.28 -21.506 -319.921 PRESSAVG: 303250 -86.9603 -182.786 151.49 48.3127 25.799 -374.903 110.988 149.632 -22.5626 GPRESSAVG: 303250 -76.7622 -184.152 151.197 51.338 27.0934 -367.233 113.371 161.973 -28.589 ENERGY: 303250 2743.2186 12229.6983 6305.0369 236.1356 -121831.5325 1760.7855 721.6060 0.0000 30893.8005 -66941.2512 300.8392 -66726.3612 -66721.6805 301.3047 -161.3808 -134.6971 464289.9595 -27.9080 -26.0859 TCL: membrane dimensions at step 52300: {16.8623354757 -15.2752069233} TCL: Waters to push Up: 4435 4453 4465 4501 4540 4549 4561 4564 4573 4594 4660 4726 4768 4840 4900 4915 5056 5083 5233 5284 5287 5422 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10200 10275 10332 10389 10413 10416 10578 10671 10788 10797 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15492 15804 15828 16110 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19540 20278 20485 20863 21124 22009 25804 28537 30783 30834 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4681 4741 4777 4789 4807 4819 4855 4897 4909 4921 4960 4966 5062 5140 5200 5224 5434 5548 5554 5632 5803 5875 9861 9894 9906 9909 9936 9954 10128 10188 10215 10320 10341 10350 10383 10455 10461 10482 10560 10563 10596 10617 10698 10722 10821 14886 14919 14931 14949 15039 15063 15066 15186 15249 15282 15288 15306 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19714 19759 19798 19900 20659 20683 21421 22231 23392 24142 24250 24403 24979 25423 25456 26110 26293 27346 27514 30792 30876 30882 32765 34603 34690 34726 34732 34741 36588 36657 36723 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 52300 PRESSURE: 303300 -97.852 -199.432 -4.56136 -337.597 200.686 -255.904 232.267 316.68 -201.243 GPRESSURE: 303300 -145.848 -154.085 37.1316 -387.263 268.32 -127.204 227.024 164.686 -194.775 PRESSAVG: 303300 7.71296 -108.833 -157.939 -100.854 33.1536 -457.359 22.8472 130.861 -40.3787 GPRESSAVG: 303300 1.14501 -97.7875 -166.087 -95.78 32.5342 -457.24 38.8844 126.28 -40.7831 ENERGY: 303300 2764.4400 12057.7022 6290.4099 244.5727 -121972.9809 2032.2810 714.2652 0.0000 30899.4034 -66969.9065 300.8938 -66751.4068 -66760.0272 301.4482 -32.8031 -24.1011 464619.0521 0.1626 -2.3679 PRESSURE: 303350 240.643 152.517 -287.144 113.806 -336.424 -296.532 -33.9794 -93.0908 -88.4037 GPRESSURE: 303350 161.985 84.3339 -174.107 145.684 -192.008 -280.898 69.8954 -58.0438 -140.006 PRESSAVG: 303350 -1.70361 183.891 -117.742 71.8621 3.72737 -196.368 133.395 125.822 -68.7154 GPRESSAVG: 303350 5.04763 167.888 -113.182 72.2292 1.37947 -190.853 128.224 131.456 -69.4777 ENERGY: 303350 2750.1170 12106.1123 6325.6727 240.1181 -121833.8272 1948.0613 718.1483 0.0000 30735.3472 -67010.2503 299.2962 -66790.6433 -66802.9492 300.6981 -61.3951 -56.6761 464565.1807 -22.2305 -21.0169 LDB: TIME 1492.12 LOAD: AVG 2.58063 MAX 2.69328 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.690496 LDB: TIME 1492.12 LOAD: AVG 2.58063 MAX 2.63197 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.690496 TCL: membrane dimensions at step 52400: {16.8293130916 -15.2749312967} TCL: Waters to push Up: 4435 4453 4465 4501 4540 4549 4561 4564 4573 4594 4660 4768 4840 4900 4915 5056 5083 5284 5287 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9918 10035 10041 10047 10062 10095 10125 10200 10275 10332 10389 10413 10416 10578 10671 10788 10797 14871 14874 14880 14889 14925 14928 15042 15054 15120 15132 15165 15267 15300 15345 15372 15378 15492 15804 15828 16110 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19540 20278 20485 20863 21124 22009 25804 28537 30783 30834 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4702 4738 4741 4777 4789 4807 4819 4855 4897 4909 4921 4960 4966 5062 5077 5140 5200 5224 5434 5548 5554 5632 5803 9894 9906 9909 9936 10071 10128 10188 10215 10341 10350 10383 10455 10461 10482 10560 10563 10596 10617 10698 10722 10821 10977 14886 14919 14931 14949 15039 15063 15066 15249 15282 15288 15306 15357 15363 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19714 19759 19798 19900 19933 20683 22231 23392 24142 24250 24403 24979 25330 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 34741 36588 36657 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 52400 PRESSURE: 303400 -3.99765 277.215 101.604 279.483 716.851 413.228 194.976 16.1041 -47.267 GPRESSURE: 303400 -5.67534 290.172 33.3544 220.566 660.512 414.983 262.502 -88.085 64.031 PRESSAVG: 303400 111.838 144.572 -55.3219 118.812 -13.8588 248.377 82.3012 131.429 3.18351 GPRESSAVG: 303400 117.026 146.405 -55.9605 126.181 -12.863 247.201 75.961 126.61 0.590514 ENERGY: 303400 2777.0839 12123.4974 6327.9539 247.0421 -122147.8998 1903.6429 730.3165 0.0000 30848.4477 -67189.9154 300.3976 -66972.4756 -66974.6011 300.1355 221.8621 239.6224 463927.8635 33.7208 34.9177 PRESSURE: 303450 -299.988 -127.87 -192.278 12.6689 -333.405 257.115 155.128 53.2296 414.672 GPRESSURE: 303450 -277.053 -208.095 -110.369 -143.415 -252.765 368.816 144.444 -29.7366 424.405 PRESSAVG: 303450 -40.761 -1.80653 -111.642 119.198 13.4279 488.109 115.334 122.959 44.4675 GPRESSAVG: 303450 -48.4337 -4.62303 -115.924 123.164 16.308 485.252 129.266 128.569 45.5054 ENERGY: 303450 2751.5414 11997.4417 6287.8546 244.6579 -122161.9196 1977.9654 730.7255 0.0000 30820.3580 -67351.3751 300.1240 -67137.7041 -67128.0142 299.9621 -72.9068 -35.1379 464067.5776 5.7115 4.4599 TCL: membrane dimensions at step 52500: {16.8591738012 -15.284404575} TCL: Waters to push Up: 4435 4453 4465 4474 4501 4549 4564 4573 4594 4660 4726 4768 4840 4900 4915 5056 5284 5287 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9858 9918 10035 10041 10047 10062 10095 10125 10245 10275 10332 10389 10413 10416 10671 10737 10788 10797 14871 14874 14880 14889 14925 14928 15042 15054 15120 15132 15165 15267 15300 15324 15345 15372 15492 15804 15828 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19711 20278 20485 21124 22009 23800 25804 28537 30783 30834 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4702 4738 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5077 5140 5200 5224 5434 5548 5554 5632 5803 5809 9894 9903 9906 9909 9936 10071 10128 10188 10215 10341 10350 10383 10455 10461 10464 10482 10560 10563 10596 10617 10698 10722 10821 14886 14919 14931 14949 15039 15066 15186 15249 15282 15288 15306 15357 15363 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19714 19759 19798 19900 19933 20683 22231 23392 24142 24250 24403 24979 25330 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34690 34726 34732 34741 36588 36657 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 52500 PRESSURE: 303500 2.66835 -329.14 -253.598 -166.419 164.312 -268.15 110.666 -93.9417 -370.201 GPRESSURE: 303500 -59.3692 -217.031 -258.472 -95.5891 208.506 -390.534 248.923 -239.255 -325.388 PRESSAVG: 303500 -18.394 -234.786 -176.266 -63.1988 -4.78112 72.9336 223.921 127.693 3.56671 GPRESSAVG: 303500 -20.9602 -230.008 -165.066 -74.5791 0.809456 81.8638 214.209 121.723 1.22353 TIMING: 303500 CPU: 1486.01, 0.0279076/step Wall: 1486.01, 0.0279076/step, 1.53879 hours remaining, 87721 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 303500 2812.6762 12091.7318 6332.5154 242.3013 -122195.8256 1873.8431 713.0234 0.0000 30789.1876 -67340.5468 299.8205 -67123.1424 -67128.0998 299.4394 -67.7403 -58.7504 463151.8735 -6.5361 -6.3091 PRESSURE: 303550 362.026 132.03 14.4657 178.666 91.7019 -280.222 99.9144 -241.07 -262.931 GPRESSURE: 303550 283.679 121.202 9.62303 46.3513 86.2597 -318.245 1.44185 -168.38 -124.216 PRESSAVG: 303550 0.525772 -130.107 -275.251 -56.4911 61.6698 -174.919 -63.5915 -91.3358 -0.337883 GPRESSAVG: 303550 -1.38713 -130.003 -285.202 -51.8954 57.942 -183.739 -57.0356 -93.9877 8.2949 ENERGY: 303550 2797.0037 12070.7723 6307.5722 238.5707 -122505.6988 2127.9912 732.6470 0.0000 30971.9158 -67259.2260 301.5999 -67041.0224 -67046.0964 300.5531 63.5986 81.9074 462969.6629 20.6192 21.6166 TCL: membrane dimensions at step 52600: {16.8551332965 -15.2836596728} TCL: Waters to push Up: 4435 4453 4465 4501 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5056 5233 5284 5422 5539 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9918 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10389 10416 10671 10737 10779 10788 10797 14871 14874 14880 14889 14925 14928 15042 15054 15120 15132 15165 15267 15300 15324 15345 15372 15492 15804 15828 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19315 19540 19711 20278 20485 21124 22009 25804 28537 30729 30783 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4702 4738 4741 4777 4807 4819 4855 4909 4921 4960 4966 5002 5062 5077 5140 5200 5224 5434 5548 5554 5632 5803 9894 9906 9909 9936 10071 10128 10188 10215 10320 10341 10350 10383 10455 10461 10464 10482 10509 10560 10563 10596 10617 10698 10722 10821 14886 14919 14931 14949 15039 15066 15186 15249 15282 15288 15306 15357 15363 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 26110 26293 27346 27514 30792 30876 30882 32765 34603 34690 34726 34732 34741 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 52600 PRESSURE: 303600 -23.5654 134.257 445.521 295.181 -590.834 31.4913 179.026 -149.695 -440.891 GPRESSURE: 303600 6.16061 -50.6442 422.276 237.42 -562.429 131.575 -15.794 -105.588 -451.149 PRESSAVG: 303600 -26.2237 -134.027 202.992 -24.5671 3.4633 11.8238 66.7431 -71.8148 -11.4669 GPRESSAVG: 303600 -25.819 -139.628 204.858 -27.9824 7.93231 25.6343 54.2376 -66.3605 -17.8117 ENERGY: 303600 2784.1501 12104.2738 6253.1033 252.5498 -122082.3709 1823.7959 732.3102 0.0000 30883.0838 -67249.1040 300.7348 -67032.4285 -67029.5796 300.9390 -351.7634 -335.8059 463532.5588 -11.4091 -11.8995 PRESSURE: 303650 -443.519 98.0415 -161.036 131.179 233.12 206.576 -445.873 425.123 -419.666 GPRESSURE: 303650 -460.603 23.6098 -213.956 109.427 305.113 286.988 -332.504 296.568 -365.767 PRESSAVG: 303650 -13.4107 23.0631 344.554 102.33 -30.558 72.6059 11.7525 60.5883 32.1823 GPRESSAVG: 303650 -9.30763 17.5449 349.186 111.67 -37.3685 69.8478 20.8011 71.3357 37.561 ENERGY: 303650 2759.2377 12035.3218 6327.8239 250.9327 -121985.0294 1818.7132 721.7185 0.0000 30904.3480 -67166.9336 300.9419 -66949.5921 -66947.1044 300.0372 -210.0216 -173.7520 463126.7951 -3.9288 -3.0384 TCL: membrane dimensions at step 52700: {16.8876838616 -15.2385082975} TCL: Waters to push Up: 4435 4453 4465 4474 4501 4549 4564 4573 4594 4660 4669 4726 4768 4834 4840 4900 4915 5056 5233 5275 5284 5422 5539 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9882 9918 10014 10035 10041 10047 10062 10077 10095 10125 10170 10200 10275 10389 10416 10527 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 15042 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 15828 16086 16110 16242 18949 18952 18979 19015 19018 19051 19114 19117 19126 19132 19270 19300 19315 19711 20278 20485 21124 22009 25804 28537 30729 30783 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5077 5140 5200 5224 5434 5548 5632 5803 9894 9906 9909 9936 10071 10128 10188 10215 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 14886 14919 14931 14949 15039 15066 15186 15249 15282 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19714 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 26110 26293 27346 27514 30792 30876 30882 32765 34603 34690 34726 34732 34741 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 52700 PRESSURE: 303700 6.01103 -113.032 116.467 -108.842 78.4363 38.243 -15.2121 221.892 -545.079 GPRESSURE: 303700 125.702 -185.404 -52.9678 -152.58 -69.3315 33.5481 31.9474 214.759 -488.967 PRESSAVG: 303700 50.9345 140.877 163.438 136.474 8.82516 18.9016 -67.0376 224.413 -25.77 GPRESSAVG: 303700 35.4252 128.203 153.818 140.096 9.83205 9.80741 -55.0713 228.059 -19.8139 ENERGY: 303700 2807.1112 12056.8417 6341.6472 254.1224 -122476.0179 2183.5925 716.9476 0.0000 30876.8465 -67238.9087 300.6741 -67021.9414 -67019.6414 301.2211 -153.5438 -144.1987 462962.3985 11.3299 8.4811 PRESSURE: 303750 -319.702 -287.859 -296.672 -294.624 -59.357 15.6554 31.4025 -2.34488 -149.382 GPRESSURE: 303750 -307.787 -243.182 -267.841 -438.397 -83.9373 -66.9406 22.8043 -93.0363 -64.4173 PRESSAVG: 303750 -1.43274 -186.572 -119.631 -168.146 -9.54332 -21.1682 27.9337 104.923 41.6247 GPRESSAVG: 303750 4.69107 -181.54 -123.558 -182.377 -11.0794 -23.3646 17.1547 100.277 35.034 ENERGY: 303750 2809.7828 12299.7405 6277.7442 233.0252 -122198.8774 1837.5263 728.8540 0.0000 30782.5586 -67229.6458 299.7559 -67008.6426 -67022.1069 301.1916 -176.1469 -152.0472 463055.3263 10.2162 9.5485 TCL: membrane dimensions at step 52800: {16.8931629891 -15.2715597642} TCL: Waters to push Up: 4453 4465 4501 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5233 5275 5284 5422 5539 5611 5737 5800 5827 5905 5968 6031 6055 6061 9858 9882 9918 10014 10035 10041 10047 10062 10077 10095 10125 10170 10200 10245 10275 10389 10416 10527 10671 10737 10779 10788 10797 10851 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15324 15345 15372 15492 15804 15828 16086 16110 16242 18949 18952 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 20278 20485 21124 22009 25804 28537 30729 30783 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4522 4552 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5062 5077 5140 5200 5224 5434 5548 5608 5632 5803 9894 9906 9909 9936 10071 10128 10188 10215 10341 10350 10383 10461 10464 10560 10563 10584 10596 10617 10698 10821 10977 14886 14919 14931 14949 15039 15066 15249 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19759 19798 19900 19933 20683 22231 23392 24142 24250 24403 24979 25423 25456 26110 26293 27346 27514 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36723 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 52800 PRESSURE: 303800 -76.1903 80.0714 -94.9968 -135.162 -47.7074 54.1876 178.56 -147.797 -572.036 GPRESSURE: 303800 -44.6138 229.073 -133.535 -168.943 18.6692 132.196 267.14 -245.224 -583.376 PRESSAVG: 303800 5.69162 -184.867 -211.211 -274.833 -93.7619 23.3074 95.9248 -84.5131 -28.1903 GPRESSAVG: 303800 -1.82988 -189.583 -209.189 -276.242 -92.3008 25.1442 106.801 -86.0402 -24.0736 ENERGY: 303800 2845.6765 12123.2336 6363.3614 242.0901 -122441.8912 1991.6402 716.4717 0.0000 30900.8368 -67258.5809 300.9077 -67041.3354 -67039.7316 300.2710 -231.9779 -203.1069 462571.7871 -38.7535 -39.4014 PRESSURE: 303850 -367.32 188.053 150.376 121.266 -938.854 233.326 316.643 -12.9287 -83.5757 GPRESSURE: 303850 -236.688 308.824 177.464 -13.6746 -874.628 249.261 225.346 41.5415 -163.122 PRESSAVG: 303850 26.3986 121.429 -90.7939 -75.1007 10.0514 280.315 141.53 74.0796 3.58733 GPRESSAVG: 303850 32.6364 126.063 -91.7293 -72.3329 12.0671 286.072 128.494 72.3956 -3.46988 ENERGY: 303850 2843.4568 12140.6760 6288.7510 253.4726 -122110.8542 1801.1280 737.3372 0.0000 30735.8239 -67310.2087 299.3009 -67091.8674 -67095.7087 300.2449 -463.2502 -424.8126 462793.4821 13.3458 13.7445 TCL: membrane dimensions at step 52900: {16.8809340466 -15.2664841253} TCL: Waters to push Up: 4453 4465 4498 4501 4549 4564 4573 4594 4660 4669 4726 4768 4840 4846 4900 4915 5275 5284 5422 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9888 9918 10014 10035 10041 10047 10062 10077 10095 10125 10170 10200 10275 10332 10389 10413 10416 10527 10671 10737 10779 10788 10797 10851 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 15828 16086 16110 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 20278 20485 20863 21124 22009 23800 25804 30783 30867 30921 30945 32708 32819 34633 34717 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5062 5077 5140 5200 5224 5434 5548 5608 5632 5803 9894 9906 9909 9936 10071 10128 10188 10215 10320 10341 10350 10383 10455 10464 10482 10509 10560 10563 10596 10617 10698 10722 10821 10977 14919 14931 14949 15066 15186 15249 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19714 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 26110 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 52900 PRESSURE: 303900 70.1248 -388.123 16.7526 -121.044 -56.4091 25.3744 -221.275 57.9804 -133.617 GPRESSURE: 303900 126.54 -338.568 187.32 -168.43 -30.8694 -20.9742 -172.533 -43.0881 -116.251 PRESSAVG: 303900 96.8635 75.1008 82.5186 192.96 13.2822 174.777 6.61757 22.2524 76.8392 GPRESSAVG: 303900 102.864 82.0082 87.0858 194.334 7.04817 178.918 9.61898 25.6181 75.6183 ENERGY: 303900 2734.9266 12123.6975 6281.2529 220.1044 -122028.9850 1778.6302 694.8354 0.0000 30954.4123 -67241.1257 301.4294 -67028.3502 -67011.3860 299.3317 -39.9671 -6.8602 462700.0297 62.3283 61.8435 PRESSURE: 303950 40.909 221.593 17.3187 569.192 -359.952 -177.796 -205.818 -8.772 -688.088 GPRESSURE: 303950 -8.1805 56.4715 -7.55942 517.458 -336.591 -169.011 -271.533 -112.113 -605.556 PRESSAVG: 303950 -14.5465 -55.722 159.986 257.911 -18.9579 -206.212 -25.6513 -65.636 -6.04522 GPRESSAVG: 303950 -22.1312 -67.6015 154.481 261.029 -24.5506 -213.87 -18.5482 -63.342 -4.01349 ENERGY: 303950 2816.7561 12244.3468 6229.2888 263.9659 -122091.9922 1781.4135 703.0264 0.0000 30760.6030 -67292.5917 299.5421 -67072.5259 -67079.4328 300.2222 -335.7102 -316.7759 462834.2064 -13.1832 -16.8984 TCL: membrane dimensions at step 53000: {16.8892911464 -15.3029467911} TCL: Waters to push Up: 4453 4498 4501 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5275 5284 5422 5539 5611 5737 5800 5827 5905 5968 6031 6055 6061 9852 9858 9888 9918 10035 10041 10047 10062 10077 10095 10125 10170 10200 10275 10332 10389 10413 10416 10527 10671 10737 10788 10797 10851 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15324 15345 15372 15408 15492 15804 16086 16110 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 20278 20485 21124 22009 25804 30783 30834 30867 30921 30945 32708 32819 34633 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5077 5140 5200 5224 5434 5548 5632 5803 9894 9903 9906 9909 9936 10071 10128 10188 10215 10320 10341 10350 10383 10455 10461 10482 10560 10563 10584 10596 10617 10698 10821 14886 14919 14949 15039 15066 15186 15249 15282 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19714 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 26110 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 34741 36588 36657 36723 36856 38875 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 53000 WRITING COORDINATES TO DCD FILE AT STEP 304000 WRITING COORDINATES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 304000 360.545 -137.002 -160.027 -28.6344 -175.104 -461.784 -190.966 -253.36 -2.36984 GPRESSURE: 304000 418.64 7.55604 -67.9006 -72.1337 -33.986 -547.728 -136.854 -293.833 -104.183 PRESSAVG: 304000 22.1591 -170.903 13.3777 48.7774 15.3342 -402.499 -143.436 -275.199 24.8078 GPRESSAVG: 304000 25.4271 -162.997 20.4529 43.9487 19.9791 -400.932 -149.976 -276.065 16.7481 TIMING: 304000 CPU: 1499.93, 0.0278487/step Wall: 1499.93, 0.0278487/step, 1.53168 hours remaining, 87982 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 304000 2865.4097 12027.3214 6254.1307 259.6372 -122229.0957 1916.4251 728.2004 0.0000 30884.5033 -67293.4678 300.7487 -67075.9016 -67073.3347 300.2663 61.0236 93.4903 461776.1865 20.7670 20.7181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 304000 PRESSURE: 304050 4.96414 23.0979 -313.424 -126.646 98.1207 -451.454 -1.35778 -358.008 -252.899 GPRESSURE: 304050 -32.4643 -2.98404 -384.108 -152.612 150.806 -371.046 192.626 -424.666 -195.576 PRESSAVG: 304050 8.89025 -38.6849 -172.109 -84.8895 36.5639 -434.751 -34.9243 -268.211 -15.7195 GPRESSAVG: 304050 6.64952 -52.7873 -173.49 -80.1381 40.7972 -441.186 -37.3288 -258.253 -17.1167 ENERGY: 304050 2807.1408 12114.0663 6300.9265 247.8550 -122379.0277 2132.5895 727.3596 0.0000 30722.0707 -67327.0192 299.1669 -67111.0213 -67102.6030 299.5989 -49.9381 -25.7448 462283.5972 9.9115 10.1100 TCL: membrane dimensions at step 53100: {16.8851375213 -15.3130328662} TCL: Waters to push Up: 4435 4453 4498 4501 4549 4564 4573 4594 4660 4669 4726 4768 4840 4846 4900 4915 5275 5284 5287 5422 5539 5611 5737 5800 5827 5905 5968 6031 6055 6061 9858 9918 10035 10041 10047 10062 10077 10095 10125 10200 10275 10389 10413 10416 10671 10737 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15804 15828 16086 16110 16242 18949 18979 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 21124 22009 23656 25804 30729 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5077 5140 5200 5224 5434 5548 5632 5803 9894 9906 9909 9936 10071 10128 10188 10215 10320 10341 10350 10383 10455 10461 10482 10509 10545 10560 10563 10596 10617 10698 10821 10977 14886 14919 14931 14949 15039 15066 15177 15186 15249 15282 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19624 19714 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 26110 26293 27346 27514 30792 30876 30882 30897 32765 34603 34726 34732 36588 36657 36723 36856 38050 38875 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 53100 PRESSURE: 304100 -14.8161 -89.7346 -79.819 -262.665 286.903 -272.257 298.72 -267.813 -119.533 GPRESSURE: 304100 -30.1681 -14.3568 -150.886 -304.668 284.618 -271.162 297.77 -359.311 -33.8733 PRESSAVG: 304100 -48.7588 9.43985 -189.672 -168.644 -53.7054 -287.043 268.003 -223.399 -100.575 GPRESSAVG: 304100 -45.0612 16.9004 -192.107 -174.307 -58.9377 -276.461 269.147 -237.929 -101.278 ENERGY: 304100 2835.7834 12029.4179 6283.1260 242.6795 -122068.4918 1797.2403 690.3309 0.0000 30768.8112 -67421.1025 299.6221 -67206.9871 -67191.2577 300.2330 50.8515 73.5256 461778.1782 -67.6799 -68.4256 PRESSURE: 304150 -128.253 103.727 75.0386 0.27192 -306.217 48.6842 -41.8505 21.0221 140.09 GPRESSURE: 304150 22.888 191.13 137.863 -103.087 -379.609 75.9506 46.6472 -7.6099 126.649 PRESSAVG: 304150 24.734 -14.5877 40.7438 -211.742 184.056 -25.8605 210.148 -26.4954 75.5789 GPRESSAVG: 304150 21.4735 -12.8969 40.8788 -207.096 178.852 -35.4388 216.792 -13.7612 81.841 ENERGY: 304150 2865.1479 12003.9983 6378.9260 257.4132 -122157.6699 1776.3479 708.8672 0.0000 30783.5155 -67383.4538 299.7653 -67165.7665 -67168.3213 300.0052 -98.1270 -76.6906 461787.7089 94.7896 94.0556 TCL: membrane dimensions at step 53200: {16.836315696 -15.2909943461} TCL: Waters to push Up: 4435 4453 4465 4498 4549 4564 4573 4594 4660 4669 4768 4840 4900 4915 5233 5275 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9858 9918 10014 10035 10041 10047 10062 10095 10125 10200 10275 10332 10389 10413 10416 10527 10578 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15804 16086 16110 18949 18979 18991 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 21124 22009 25804 30729 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5077 5140 5200 5224 5434 5548 5632 5803 9894 9906 9909 9936 9954 10071 10128 10188 10215 10320 10341 10350 10383 10455 10461 10482 10509 10545 10560 10563 10584 10596 10617 10698 10821 10977 14886 14919 14931 14949 15039 15066 15177 15186 15249 15282 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18958 18982 19000 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19597 19624 19714 19759 19798 19900 20683 21421 22231 23392 24142 24250 24403 24979 25423 25456 26110 26293 27346 27514 27598 30792 30876 30882 32765 34603 34726 34732 34741 36588 36657 36723 38050 38875 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 53200 PRESSURE: 304200 123.553 -57.8497 272.532 82.8165 63.8806 -64.0781 -170.957 102.711 -156.692 GPRESSURE: 304200 214.635 101.08 225.923 104.307 29.0404 16.2334 -132.269 190.378 -146.529 PRESSAVG: 304200 10.3163 7.9402 131.413 -6.39795 -46.4496 4.83117 -166.336 63.7337 55.2563 GPRESSAVG: 304200 10.0671 9.84648 126.275 -12.306 -42.0218 9.77262 -164.807 63.4406 49.9253 ENERGY: 304200 2826.3065 11986.5565 6294.7407 228.8865 -122296.8172 2020.4515 712.3832 0.0000 30767.3456 -67460.1466 299.6078 -67243.6820 -67240.1101 299.7743 10.2473 32.3821 462377.0672 6.3744 5.9902 PRESSURE: 304250 378.351 -85.8385 193.313 116.853 -592.843 -119.659 -185.67 256.857 -592.808 GPRESSURE: 304250 367.177 -119.698 93.6127 185.809 -516.116 -74.8205 -127.44 160.686 -591.565 PRESSAVG: 304250 -89.0821 -57.7583 307.787 140.287 1.87499 -172.458 -169.517 104.359 91.0198 GPRESSAVG: 304250 -90.4237 -65.5952 316.111 147.996 0.0983994 -177.583 -169.966 110.325 83.7657 ENERGY: 304250 2774.1290 12022.8404 6311.1441 245.9372 -122051.9000 1909.2834 724.1820 0.0000 30626.5334 -67437.8505 298.2366 -67223.0887 -67215.2000 298.6604 -269.1002 -246.8346 463160.6364 1.2709 -2.1865 TCL: membrane dimensions at step 53300: {16.818120174 -15.264459803} TCL: Waters to push Up: 4435 4453 4498 4549 4564 4573 4594 4660 4669 4726 4768 4840 4846 4900 4915 5233 5275 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 9858 9918 10035 10041 10047 10062 10077 10095 10125 10200 10275 10332 10389 10413 10416 10527 10575 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15804 16086 16110 16242 18949 18979 18991 19018 19114 19117 19126 19132 19270 19300 20278 20485 21124 22009 25804 30729 30783 30834 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4522 4552 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5077 5140 5200 5224 5434 5548 5632 5803 9894 9906 9909 9936 9954 10071 10128 10188 10215 10320 10341 10350 10371 10383 10461 10464 10482 10560 10563 10596 10617 10698 10821 14886 14919 14931 14949 15039 15066 15186 15249 15282 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19714 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 34741 36588 36657 36723 36856 38875 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 53300 PRESSURE: 304300 -9.705 -84.9707 71.0988 -20.4572 12.9801 -490.117 -73.2332 -375.428 -727.502 GPRESSURE: 304300 -102.473 12.1794 83.2963 66.5242 86.0438 -503.964 -211.124 -332.182 -682.924 PRESSAVG: 304300 42.0856 -137.132 -58.676 45.325 81.9753 -281.403 -215.633 -23.3424 -63.6989 GPRESSAVG: 304300 36.2809 -130.474 -58.5855 36.9941 79.3684 -266.335 -203.185 -29.7125 -53.806 ENERGY: 304300 2854.9489 12064.5365 6360.8492 252.1486 -122254.4365 1973.3617 752.5332 0.0000 30624.1560 -67371.9023 298.2134 -67155.6647 -67156.2442 299.6883 -241.4090 -233.1177 462438.8102 20.1207 20.6144 PRESSURE: 304350 131.714 338.853 419.816 78.1457 -59.0389 -211.24 181.185 -490.394 386.789 GPRESSURE: 304350 104.134 309.344 288.465 -11.7508 -48.7621 -380.621 94.7919 -500.335 426.498 PRESSAVG: 304350 46.7707 137.183 293.63 38.9233 74.424 -75.047 111.491 -158.545 3.48775 GPRESSAVG: 304350 45.7436 122.504 301.178 51.5509 76.9724 -88.2592 93.2632 -154.006 3.98462 ENERGY: 304350 2785.6928 12042.0748 6342.5565 258.0441 -122447.8559 2024.9356 722.8168 0.0000 30771.4636 -67500.2719 299.6479 -67283.9466 -67282.5715 299.7112 153.1548 160.6232 461769.1030 41.5608 42.2336 TCL: membrane dimensions at step 53400: {16.7964488472 -15.2383667854} TCL: Waters to push Up: 4435 4453 4498 4501 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5233 5275 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 9852 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10389 10413 10416 10527 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15042 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 16086 16110 16242 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 20278 20485 21124 22009 25804 30729 30783 30834 30867 30921 30945 32708 32819 34633 36558 36642 36669 39217 43996 47077 TCL: Waters to push Down: 4444 4459 4462 4552 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 4996 5062 5077 5140 5200 5224 5434 5548 5632 5803 9894 9906 9909 9936 9954 10128 10188 10215 10320 10341 10350 10371 10383 10455 10461 10482 10509 10545 10560 10563 10584 10596 10617 10698 10722 10821 14886 14919 14931 14949 15039 15066 15186 15249 15282 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19597 19624 19714 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 26293 27346 27514 27598 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 53400 PRESSURE: 304400 47.3302 104.778 172.944 -165.649 -209.795 -26.786 99.8893 -259.634 -277.556 GPRESSURE: 304400 9.1707 68.8045 125.78 -154.834 -234.692 -25.4838 290.158 -303.778 -164.065 PRESSAVG: 304400 45.1027 188.318 276.448 -141.229 -43.2785 15.7942 52.859 -271.453 -26.2148 GPRESSAVG: 304400 49.1606 199.165 268.357 -151.106 -54.2467 14.5959 56.951 -268.05 -29.2885 ENERGY: 304400 2832.9642 12052.9103 6310.0558 269.0771 -122256.0331 1871.9092 751.0372 0.0000 30644.5845 -67523.4949 298.4124 -67310.0250 -67301.7184 298.8064 -146.6735 -129.8622 462457.7546 -8.1302 -11.4582 PRESSURE: 304450 -166.685 -53.4008 -162.909 42.0809 -228.242 -87.0209 11.8897 -90.6446 -4.16848 GPRESSURE: 304450 -143.569 -54.2312 -69.3395 62.8114 -148.8 58.7091 -93.1901 -199.355 -64.1522 PRESSAVG: 304450 47.4656 97.9624 -23.1827 -11.2737 72.3633 84.3763 45.9267 -8.22504 51.5041 GPRESSAVG: 304450 45.0123 95.8721 -10.1223 -11.9675 82.0792 96.1734 41.7374 -7.63303 43.7499 ENERGY: 304450 2841.5691 12009.3882 6374.2214 261.3946 -122487.4593 1977.0436 726.4468 0.0000 30872.6261 -67424.7695 300.6330 -67209.2956 -67206.3203 299.4823 -133.0316 -118.8405 461900.3916 57.1110 56.9471 TCL: membrane dimensions at step 53500: {16.8187782659 -15.2192951425} TCL: Waters to push Up: 4435 4453 4465 4501 4549 4564 4573 4594 4660 4669 4768 4840 4846 4900 4915 5083 5233 5275 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10170 10200 10275 10389 10413 10416 10527 10662 10671 10737 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15804 15828 16086 16242 18949 18952 18979 18991 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 21124 21406 22009 23656 25804 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 43996 47077 TCL: Waters to push Down: 4444 4552 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5077 5140 5200 5224 5434 5548 5632 5803 9894 9906 9909 9936 9954 10128 10188 10215 10320 10341 10350 10371 10383 10461 10464 10482 10509 10560 10563 10584 10596 10617 10698 10821 14886 14913 14919 14931 14949 15039 15066 15186 15249 15282 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19597 19624 19714 19759 19798 19900 20683 22231 22870 23392 24142 24250 24403 24979 25423 25456 26110 27346 27514 30792 30876 30882 32765 34603 34726 34732 36588 36657 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 53500 PRESSURE: 304500 114.906 -20.1603 -168.987 285.912 -14.126 -126.473 -26.6016 17.9001 224.662 GPRESSURE: 304500 69.1753 -73.3483 -146.05 61.9335 -14.8422 -202.679 -145.562 -6.03587 297.058 PRESSAVG: 304500 6.03987 -272.838 -304.604 -36.6834 -6.58169 -120.671 -127.419 -77.91 42.7745 GPRESSAVG: 304500 0.458445 -276.324 -308.791 -46.8266 -4.28667 -130.893 -132.645 -75.0908 41.6203 TIMING: 304500 CPU: 1513.91, 0.0279532/step Wall: 1513.91, 0.0279532/step, 1.53355 hours remaining, 87687 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 304500 2788.2351 12051.6186 6303.1144 264.4273 -122336.6289 1964.3538 744.4594 0.0000 30757.7172 -67462.7031 299.5140 -67244.9864 -67249.6304 299.5884 108.4803 117.1303 461214.2806 14.0776 12.5974 PRESSURE: 304550 -239.605 -213.65 -342.129 134.848 -661.303 -156.248 -241.924 147.752 -155.695 GPRESSURE: 304550 -159.83 -82.6176 -236.699 245.807 -704.027 -59.5616 -457.66 151.641 -112.911 PRESSAVG: 304550 -30.7697 -357.076 -178.982 -40.1574 -63.7846 -44.4891 24.2545 182.12 -14.0514 GPRESSAVG: 304550 -21.9391 -359.951 -175.471 -38.5431 -77.5039 -44.6182 39.8904 177.279 -12.2039 ENERGY: 304550 2780.1807 12049.9087 6296.8351 246.9901 -122107.2314 1844.6286 721.8939 0.0000 30822.3127 -67344.4818 300.1431 -67129.2204 -67126.5755 300.2217 -352.2010 -325.5894 461698.9917 -36.2019 -37.2157 TCL: membrane dimensions at step 53600: {16.8083846996 -15.1745978819} TCL: Waters to push Up: 4435 4453 4501 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5056 5233 5275 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10389 10413 10416 10527 10662 10671 10737 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15804 15828 16086 16110 18949 18979 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 21124 21406 22009 25804 30783 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 43996 47077 TCL: Waters to push Down: 4444 4462 4522 4552 4585 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5077 5140 5200 5224 5434 5548 5632 5803 5809 9894 9906 9909 9936 10128 10188 10215 10320 10341 10350 10371 10383 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10977 14886 14913 14919 14949 15039 15066 15186 15249 15288 15306 15357 15363 15420 15438 15486 15489 15522 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19597 19624 19714 19717 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 53600 PRESSURE: 304600 145.019 53.1411 240.289 350.002 227.926 -21.5389 177.258 94.9732 206.217 GPRESSURE: 304600 266.95 27.4104 243.027 466.886 310.274 19.6393 154.898 302.951 120.246 PRESSAVG: 304600 -66.8135 -268.847 -12.1488 70.9375 -30.1735 -121.118 -54.7844 143.189 13.9732 GPRESSAVG: 304600 -72.6486 -268.257 -19.2743 82.5974 -25.503 -120.823 -57.5377 139.452 14.6926 ENERGY: 304600 2768.8005 12093.2158 6364.6853 260.5630 -122216.6691 1964.2501 741.3774 0.0000 30616.7668 -67407.0102 298.1415 -67187.6113 -67197.8958 299.7793 193.0538 232.4901 461093.0082 -27.6713 -27.8197 PRESSURE: 304650 545.748 -125.536 35.9658 37.9034 198.355 -56.3027 -25.1322 -316.788 -64.3821 GPRESSURE: 304650 508.816 -102.363 -30.6102 -20.7957 193.826 -62.5903 -61.2997 -418.261 65.7177 PRESSAVG: 304650 -96.6523 -52.7484 210.656 161.898 -74.1458 -43.7046 102.011 -165.055 -30.9258 GPRESSAVG: 304650 -98.7259 -53.8418 214.619 157.253 -73.7733 -38.9132 100.333 -155.143 -36.2562 ENERGY: 304650 2765.5855 11826.6857 6334.7787 251.4244 -122213.3287 2130.6557 715.6847 0.0000 30902.8799 -67285.6340 300.9276 -67074.9390 -67058.7755 299.6713 226.5733 256.1198 461542.9978 -67.2413 -69.5851 TCL: membrane dimensions at step 53700: {16.8054168148 -15.1682667471} TCL: Waters to push Up: 4435 4453 4501 4549 4564 4573 4594 4660 4669 4768 4840 4900 4915 5056 5083 5275 5284 5422 5533 5539 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10389 10413 10416 10527 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 16086 18949 18979 19018 19114 19117 19126 19132 19270 20278 20485 21124 22009 25804 30729 30783 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 43996 47077 TCL: Waters to push Down: 4444 4462 4522 4552 4585 4603 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5077 5140 5200 5224 5434 5548 5632 5803 9894 9906 9909 9936 10128 10188 10215 10341 10350 10371 10383 10455 10461 10482 10509 10560 10563 10596 10617 10698 10722 10821 10977 14886 14919 14949 15039 15066 15177 15186 15249 15288 15306 15357 15363 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19597 19624 19714 19759 19798 19900 19933 20683 21421 22231 23392 24142 24250 24403 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38050 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 53700 PRESSURE: 304700 -596.856 -86.3862 256.78 31.7545 -194.785 247.944 -149.512 -80.3209 -131.376 GPRESSURE: 304700 -591.946 -49.8675 193.653 76.355 -141.997 92.316 -55.6935 -140.683 -101.364 PRESSAVG: 304700 -65.3895 -68.5308 312.745 68.684 102.847 60.7482 87.851 -284.875 60.3745 GPRESSAVG: 304700 -64.5522 -62.9401 303.602 62.2121 105.121 55.4497 90.1492 -296.864 67.9313 ENERGY: 304700 2702.3511 11863.0477 6314.6837 248.1825 -121847.5147 1868.6085 740.7605 0.0000 30697.2235 -67412.6572 298.9250 -67199.1301 -67193.4163 299.1309 -307.6719 -278.4360 462539.0979 32.6107 36.1667 PRESSURE: 304750 -267.504 -99.8907 199.749 -91.2148 -292.664 -317.88 -197.731 -51.4814 31.2955 GPRESSURE: 304750 -197.485 -113.849 161.753 -111.329 -217.333 -343.887 -310.061 120.598 -71.5763 PRESSAVG: 304750 41.8525 -14.928 519.624 61.1383 -55.7519 -73.408 28.6275 -124.997 -31.5816 GPRESSAVG: 304750 41.5532 -23.2616 523.827 63.7118 -53.3892 -80.4 25.6871 -110.551 -37.301 ENERGY: 304750 2829.5811 11907.9563 6334.5395 254.6053 -122127.2095 1926.5431 709.0668 0.0000 30742.8698 -67422.0476 299.3695 -67208.3505 -67205.2432 298.8078 -176.2906 -162.1315 462046.5435 -15.1603 -16.3790 TCL: membrane dimensions at step 53800: {16.8603762198 -15.2223561795} TCL: Waters to push Up: 4435 4453 4465 4501 4549 4564 4573 4594 4660 4768 4840 4900 4915 5056 5083 5233 5275 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10389 10413 10416 10578 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 16086 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19315 19525 19711 20278 20485 21406 25804 30729 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 43996 47077 TCL: Waters to push Down: 4444 4459 4462 4552 4585 4603 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5062 5077 5140 5200 5224 5434 5548 5632 5803 9894 9906 9909 9936 10128 10188 10215 10320 10341 10350 10371 10383 10455 10464 10482 10509 10545 10560 10563 10596 10617 10698 10821 14886 14919 14949 15039 15066 15186 15249 15255 15288 15306 15357 15363 15420 15486 15489 15522 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18958 18982 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19597 19624 19714 19717 19759 19798 19900 19933 20683 21421 22231 23392 24142 24250 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 53800 PRESSURE: 304800 171.696 46.3161 -96.3291 108.175 254.23 -287.093 -162.474 146.24 -496.636 GPRESSURE: 304800 42.459 2.94169 -22.5032 155.556 270.845 -331.275 -150.518 100.33 -329.953 PRESSAVG: 304800 -20.1858 44.9556 199.91 62.2402 48.8325 -228.103 -18.0483 178.248 -89.1182 GPRESSAVG: 304800 -22.3614 45.6543 208.377 65.936 56.6868 -221.214 -22.9174 169.385 -95.6558 ENERGY: 304800 2776.4330 11964.2834 6301.6874 251.6602 -122382.7352 1984.4260 718.1930 0.0000 30738.7788 -67647.2734 299.3296 -67432.1582 -67432.2634 299.4649 -23.5704 -5.5494 462410.4409 -20.1572 -20.4435 PRESSURE: 304850 173.384 -59.3058 -127.301 80.9499 356.164 -213.656 99.8681 -289.459 34.0277 GPRESSURE: 304850 194.614 58.9299 -11.1887 19.3446 267.59 -281.376 173.423 -184.408 210.287 PRESSAVG: 304850 -44.861 -58.6515 30.6492 46.2456 -84.3742 31.3717 134.625 225.7 -42.2595 GPRESSAVG: 304850 -51.5033 -63.0572 29.4285 40.1474 -85.5572 29.7148 131.311 230.075 -30.1012 ENERGY: 304850 2802.0967 11923.3026 6292.2347 269.5481 -122344.3126 2083.6988 718.1437 0.0000 30650.9948 -67604.2933 298.4748 -67391.7965 -67386.0189 299.2993 187.8585 224.1638 462074.0511 -57.1649 -55.7206 TCL: membrane dimensions at step 53900: {16.9034727663 -15.2377004827} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4669 4768 4840 4900 4915 5083 5233 5275 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10389 10413 10416 10527 10578 10662 10671 10737 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 15828 16242 18949 18979 19018 19114 19117 19126 19132 19270 19315 19711 20278 20485 25804 30729 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 TCL: Waters to push Down: 4444 4459 4462 4552 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5140 5200 5224 5380 5434 5548 5632 5803 9861 9894 9906 9909 9936 9954 10128 10188 10215 10320 10341 10350 10371 10383 10455 10461 10464 10482 10509 10545 10560 10563 10596 10617 10698 10821 14886 14919 14949 15039 15066 15102 15177 15186 15249 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18958 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19597 19624 19714 19717 19759 19798 19900 20683 22231 23392 24142 24250 24979 25423 25456 26293 27346 27598 28240 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 53900 PRESSURE: 304900 422.192 -257.457 96.1118 83.3976 131.028 504.742 525.874 81.2134 -111.758 GPRESSURE: 304900 424.583 -272.349 -186.301 278.464 107.846 483.126 482.016 22.7128 -25.6466 PRESSAVG: 304900 -89.3089 -81.6045 -109.808 147.958 29.241 206.906 264.106 -57.2352 57.5572 GPRESSAVG: 304900 -79.1251 -77.7415 -113.44 159.826 19.242 206.425 269.092 -58.1876 50.7036 ENERGY: 304900 2803.5987 12051.8286 6326.0848 245.1836 -122528.3875 2167.2172 752.0916 0.0000 30610.1348 -67572.2483 298.0769 -67356.2396 -67365.5176 299.4110 147.1538 168.9277 461617.6437 -0.8369 -3.0598 PRESSURE: 304950 -252.046 -79.0972 255.908 64.2268 40.6189 240.656 223.768 92.902 26.4022 GPRESSURE: 304950 -119.054 41.6306 308.445 -93.5676 23.9357 382.374 309.184 11.0754 -0.38345 PRESSAVG: 304950 38.9133 -162.854 -57.8518 108.395 63.0315 219.284 89.0787 -151.019 68.4116 GPRESSAVG: 304950 26.2779 -157.369 -67.6825 109.383 70.5775 222.754 93.0932 -152.012 68.084 ENERGY: 304950 2746.5612 12028.8817 6328.2350 257.8448 -122173.1956 2017.4121 748.8262 0.0000 30525.4488 -67519.9858 297.2523 -67304.3921 -67311.1393 299.6292 -61.6751 -31.8340 462024.8655 56.7855 54.9798 TCL: membrane dimensions at step 54000: {16.8677082389 -15.2054334736} TCL: Waters to push Up: 4435 4453 4549 4561 4564 4573 4594 4660 4669 4768 4840 4900 4915 5056 5083 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10389 10413 10416 10527 10578 10662 10671 10737 10779 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 16242 18949 18952 18979 18991 19018 19114 19117 19126 19132 19270 19315 20278 20485 25804 30729 30783 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 43996 47077 TCL: Waters to push Down: 4444 4459 4462 4522 4552 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5077 5140 5200 5224 5380 5434 5548 5632 5803 9861 9894 9906 9909 9936 9954 10071 10128 10188 10215 10320 10341 10350 10383 10464 10482 10509 10560 10563 10596 10617 10698 10821 14886 14919 14949 15039 15066 15093 15177 15186 15249 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 16068 16074 16083 16104 18958 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19714 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25330 25423 25456 26293 27346 27514 27598 28240 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 54000 PRESSURE: 305000 506.793 -32.1873 88.4507 -186.044 2.94074 -374.183 5.72823 -273.921 124.119 GPRESSURE: 305000 508.658 -58.9567 84.7643 -132.639 59.6908 -423.992 15.3634 -391.538 171.374 PRESSAVG: 305000 -71.3429 -152.09 210.274 -182.36 60.8745 -127.495 43.6658 -125.964 -59.0229 GPRESSAVG: 305000 -58.6064 -158.916 222.226 -188.075 56.0233 -132.792 38.1947 -111.201 -65.5963 TIMING: 305000 CPU: 1527.94, 0.0280636/step Wall: 1527.94, 0.0280636/step, 1.5357 hours remaining, 87869 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 305000 2803.6355 11835.6483 6362.1293 249.5194 -122391.0703 2174.4580 707.5571 0.0000 30637.4344 -67620.6883 298.3428 -67406.6270 -67408.9015 298.3836 211.2841 246.5743 461814.6592 -23.1638 -22.7265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING COORDINATES TO DCD FILE AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 305050 -424.364 35.9359 177.409 -253.7 -349.257 -30.3553 474.566 96.2522 114.787 GPRESSURE: 305050 -561.493 90.0327 124.998 -169.812 -263.456 -124.286 447.473 61.9967 198.934 PRESSAVG: 305050 43.6816 -47.893 53.4326 -300.738 -108.309 -110.188 193.739 -5.06635 113.166 GPRESSAVG: 305050 40.1527 -43.3656 52.4697 -299.061 -113.153 -114.808 187.991 -12.638 118.431 ENERGY: 305050 2697.1524 11917.4686 6308.9130 240.5867 -122180.6711 1939.1957 757.4936 0.0000 30860.9209 -67458.9403 300.5190 -67246.8098 -67242.6191 298.7706 -219.6111 -208.6713 462224.5984 16.1793 15.1436 TCL: membrane dimensions at step 54100: {16.8341591572 -15.1438366957} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4660 4669 4768 4840 4900 4915 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10170 10200 10245 10275 10389 10413 10416 10527 10578 10662 10671 10737 10779 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 15828 16086 16110 16242 18949 18979 18991 19018 19114 19117 19126 19132 19270 19315 20278 20485 21406 25804 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 43996 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5053 5062 5077 5140 5200 5224 5380 5434 5548 5632 5803 9894 9906 9909 9936 10128 10188 10215 10320 10341 10350 10383 10455 10464 10482 10509 10560 10563 10596 10617 10698 10821 10977 14886 14919 14949 15039 15066 15177 15186 15249 15288 15306 15357 15420 15438 15486 15489 15525 15549 15552 15612 15615 15678 15825 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19759 19798 19900 19933 20683 22231 23392 24142 24250 24403 24979 25330 25423 25456 27346 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38050 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 54100 PRESSURE: 305100 5.52761 191.074 -90.8978 219.668 131.447 -144.203 -204.136 56.3066 179.18 GPRESSURE: 305100 6.30138 161.035 -173.663 144.224 199.961 -129.112 -94.3462 60.7014 216.353 PRESSAVG: 305100 26.9706 168.522 -47.702 14.9008 11.3546 4.06842 155.539 220.035 -71.5419 GPRESSAVG: 305100 30.1016 164.937 -45.1698 5.71093 22.8625 13.0098 168.37 216.801 -82.0916 ENERGY: 305100 2750.1520 11854.9785 6291.8106 260.6638 -121613.7133 1601.7972 720.1917 0.0000 30828.3673 -67305.7521 300.2020 -67096.7003 -67082.9153 299.2101 105.3848 140.8717 462319.7442 -11.0722 -9.7092 PRESSURE: 305150 561.474 98.9993 310.565 559.557 316.777 103.606 -224.182 354.658 -65.4406 GPRESSURE: 305150 639.756 171.465 425.655 594.833 356.314 55.8977 -279.299 315.85 -105.659 PRESSAVG: 305150 87.2269 -5.07217 118.669 245.173 67.8452 58.6999 -234.949 174.644 -102.999 GPRESSAVG: 305150 84.4514 -5.00711 118.215 248.186 70.9212 60.3864 -243.847 170.743 -106.128 ENERGY: 305150 2811.3016 11952.8976 6304.8685 253.2315 -121979.3560 2074.3556 743.1449 0.0000 30691.3190 -67148.2373 298.8675 -66933.7181 -66936.2746 300.2683 270.9368 296.8038 460837.3025 17.3579 16.4150 TCL: membrane dimensions at step 54200: {16.8529333027 -15.147858472} TCL: Waters to push Up: 4435 4453 4498 4549 4564 4573 4594 4660 4669 4768 4840 4900 4915 5083 5233 5275 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10170 10200 10245 10389 10413 10527 10578 10662 10671 10737 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 16086 16110 16242 18949 18952 18979 18991 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 20485 21406 25804 30729 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 43996 47077 TCL: Waters to push Down: 4444 4459 4462 4522 4552 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5077 5140 5200 5224 5380 5434 5548 5632 5803 9894 9906 9909 9936 10071 10128 10188 10215 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10596 10617 10698 10821 14886 14919 14949 15039 15066 15177 15249 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19759 19798 19900 19933 20683 22231 23392 24142 24250 24979 25423 25456 26293 27346 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38050 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 54200 PRESSURE: 305200 123.339 -126.303 283.394 54.6764 -174.076 110.916 -221.895 126.341 534.333 GPRESSURE: 305200 227.501 17.5999 343.411 -4.72155 -160.729 90.9452 -133.224 -68.3859 478.561 PRESSAVG: 305200 -6.03795 -143.762 389.586 158.711 6.38248 -24.1485 -144.775 128.434 -32.3965 GPRESSAVG: 305200 -4.472 -140.064 389.539 164.657 -1.79915 -35.5118 -142.348 120.189 -31.3111 ENERGY: 305200 2798.3372 12123.6218 6330.0658 251.1599 -122111.2591 2136.4655 749.3203 0.0000 30496.3816 -67225.9071 296.9692 -67006.3022 -67026.0923 299.8340 161.1985 181.7773 461193.0655 -10.6840 -12.5274 PRESSURE: 305250 146.639 134.099 157.938 -124.1 -404.739 -129.735 256.801 -175.62 -66.263 GPRESSURE: 305250 184.256 164.668 32.4195 -133.534 -465.614 -197.371 87.6535 -270.383 -10.9071 PRESSAVG: 305250 -43.7784 -162.952 160.575 -178.322 66.751 87.8075 -23.8712 59.5252 -16.7739 GPRESSAVG: 305250 -46.6723 -161.685 162.455 -184.557 57.2795 83.4271 -31.7022 67.0762 -11.09 ENERGY: 305250 2674.5542 12072.6808 6322.0717 271.4777 -121837.8004 1816.3902 745.4364 0.0000 30728.9211 -67206.2683 299.2336 -66990.1807 -67000.9002 300.0066 -108.1210 -97.4215 461352.8561 2.0662 -0.1610 TCL: membrane dimensions at step 54300: {16.9025223214 -15.1808065079} TCL: Waters to push Up: 4435 4453 4498 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10170 10200 10245 10275 10389 10413 10416 10527 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15804 16086 18949 18952 18979 18991 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 21406 25804 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 TCL: Waters to push Down: 4444 4459 4462 4552 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5077 5140 5200 5224 5380 5434 5548 5632 5803 9906 9909 9912 9936 10128 10188 10215 10320 10341 10350 10383 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 14886 14919 14949 15039 15066 15087 15177 15249 15288 15306 15357 15420 15438 15486 15489 15522 15549 15552 15612 15615 15678 15825 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19597 19624 19717 19759 19798 19900 19933 20683 22231 23392 24142 24250 24979 25423 25456 27346 28240 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 54300 PRESSURE: 305300 119.461 -155.441 -627.103 -420.291 255.527 81.1961 -331.941 192.283 76.8817 GPRESSURE: 305300 206.753 -233.092 -452.049 -355.92 278.755 74.0378 -248.451 152.048 32.1523 PRESSAVG: 305300 10.9867 -78.3102 -220.344 -338.835 -84.4959 -44.5678 8.02348 -38.0386 10.6166 GPRESSAVG: 305300 4.53608 -81.1458 -222.397 -341.145 -68.8625 -43.5798 5.40589 -47.5591 -5.75846 ENERGY: 305300 2724.7258 12012.9243 6328.6596 256.4269 -121750.6730 1750.4968 718.7293 0.0000 30860.1819 -67098.5284 300.5118 -66880.0397 -66896.6461 300.3185 150.6234 172.5537 461426.0313 -20.9642 -23.3616 PRESSURE: 305350 382.247 -352.695 160.262 -308.437 227.068 -335.739 350.919 107.534 -740.324 GPRESSURE: 305350 347.163 -392.703 170.829 -268.098 156.604 -397.36 450.932 119.468 -585.033 PRESSAVG: 305350 -30.0199 -41.5654 -82.2455 -130.93 107.724 -161.193 188 190.274 128.038 GPRESSAVG: 305350 -26.0648 -42.5983 -85.1224 -122.519 100.253 -158.415 208.554 191.234 135.181 ENERGY: 305350 2780.7113 11948.6637 6345.9015 259.1159 -121874.2672 1666.9447 743.4867 0.0000 30880.2324 -67249.2108 300.7071 -67034.3307 -67034.1754 299.9370 -43.6698 -27.0886 461159.7453 68.5809 69.7898 TCL: membrane dimensions at step 54400: {16.9072044541 -15.209327848} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4660 4669 4768 4840 4900 4915 5083 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9852 9858 9918 10035 10041 10047 10062 10077 10095 10125 10170 10200 10245 10293 10389 10413 10416 10662 10671 10737 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 16086 16242 18949 18979 18991 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 21124 21406 22009 25804 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 43996 47077 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5380 5434 5548 5632 5803 9894 9906 9909 9936 10086 10128 10188 10215 10320 10341 10350 10383 10482 10560 10563 10584 10596 10617 10698 10722 10821 14886 14919 14949 14955 15039 15066 15087 15177 15249 15255 15288 15306 15357 15396 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 16068 16074 16083 16104 18982 19000 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19597 19624 19759 19771 19798 19900 19933 20683 22231 23392 24142 24250 24979 25423 25456 26293 27346 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36723 36856 38050 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 54400 PRESSURE: 305400 -195.859 -235.623 39.5503 -79.4112 -290.776 -855.42 -95.347 -554.703 -224.928 GPRESSURE: 305400 -175.2 -246.297 59.7237 -196.09 -176.19 -863.518 91.9946 -399.404 -264.699 PRESSAVG: 305400 26.0863 -101.035 141.657 -28.8258 -10.4413 -395.922 193.852 -47.4275 -48.6447 GPRESSAVG: 305400 28.497 -100.5 151.729 -26.5572 -14.6883 -389.871 183.271 -35.9045 -44.6777 ENERGY: 305400 2808.6644 11949.4171 6369.1076 250.3322 -121567.3271 1432.2431 752.0932 0.0000 30697.8218 -67307.6476 298.9308 -67092.7097 -67095.2313 299.3833 -237.1875 -205.3630 462166.4022 -10.9999 -10.2896 PRESSURE: 305450 439.22 -80.8409 164.468 -114.67 -272.263 -205.692 -71.9589 -219.032 170.825 GPRESSURE: 305450 507.976 -37.4731 181.453 -126.793 -236.628 -294.588 -115.17 -263.344 148.147 PRESSAVG: 305450 -57.3506 16.1834 222.252 73.2155 -14.8747 -274.83 46.496 -148.375 -125.455 GPRESSAVG: 305450 -65.3198 14.5923 218.323 79.8603 -3.64807 -280.09 48.9219 -159.326 -136.865 ENERGY: 305450 2720.0944 12119.3661 6298.8862 248.2479 -122078.3154 1928.4824 754.0795 0.0000 30865.8872 -67143.2717 300.5674 -66928.7706 -66931.4355 300.2038 112.5940 139.8314 461218.2078 -65.8935 -68.6111 TCL: membrane dimensions at step 54500: {16.9411113913 -15.2614191311} TCL: Waters to push Up: 4453 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5083 5284 5422 5533 5611 5737 5827 5905 5968 6031 6037 6055 6061 9852 9858 9918 10035 10041 10047 10062 10077 10095 10125 10170 10200 10245 10275 10293 10389 10413 10416 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15804 16086 16242 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 21124 22009 25804 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 47077 47149 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5224 5380 5434 5548 5632 5803 9894 9906 9909 9912 9936 10071 10086 10128 10188 10320 10341 10350 10383 10461 10464 10482 10560 10563 10596 10617 10698 10722 10821 10920 14886 14913 14919 14949 14955 15039 15066 15087 15177 15249 15255 15288 15306 15357 15363 15396 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19717 19759 19771 19900 20659 20683 22231 23392 24142 24250 24403 24979 25330 25423 25456 26110 26293 27346 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 54500 PRESSURE: 305500 -479.919 -264.928 -338.978 -233.651 -251.582 30.4574 -397.031 -127.838 -177.152 GPRESSURE: 305500 -441.574 -309.292 -374.053 -204.333 -308.372 -59.6621 -433.636 -50.5056 -88.3451 PRESSAVG: 305500 123.112 -151.142 81.1827 -219.335 39.6182 65.74 -133.91 -57.5337 -21.2029 GPRESSAVG: 305500 121.66 -155.84 81.1716 -223.931 30.9942 67.5904 -136.032 -53.9213 -11.4814 TIMING: 305500 CPU: 1541.98, 0.0280786/step Wall: 1541.98, 0.0280786/step, 1.53262 hours remaining, 87697 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 305500 2789.6436 11984.3705 6325.7824 256.7874 -121881.1934 1779.5011 732.9712 0.0000 30910.3305 -67101.8067 301.0002 -66889.5771 -66880.7934 299.8831 -302.8845 -279.4303 462314.7737 47.1759 47.0575 PRESSURE: 305550 -91.1609 -230.069 -380.415 66.988 80.7939 -192.484 -187.16 -238.279 -378.938 GPRESSURE: 305550 -191.327 -301.828 -409.877 175.635 119.218 -102.087 12.1429 -258.847 -232.172 PRESSAVG: 305550 66.793 -207.786 -188.184 -35.128 -53.6439 155.662 -107.72 68.8959 -14.5172 GPRESSAVG: 305550 65.7413 -204.704 -185.789 -43.1127 -47.6549 157.252 -107.368 63.7494 -14.0789 ENERGY: 305550 2751.1218 12026.8065 6306.2444 259.0181 -122158.1381 1941.9832 730.3603 0.0000 31017.6587 -67124.9450 302.0453 -66909.4383 -66910.2145 301.6415 -129.7684 -101.4269 461691.3687 -0.4561 1.3359 TCL: membrane dimensions at step 54600: {16.9307022781 -15.2207136186} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4660 4669 4726 4768 4840 4900 4915 5233 5275 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9852 9858 9918 10035 10041 10047 10062 10077 10095 10125 10170 10200 10245 10275 10389 10413 10416 10575 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 15828 16086 16110 16242 18949 18979 18991 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 21124 25804 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5140 5200 5224 5380 5548 5632 5803 9906 9909 9936 10086 10188 10320 10341 10350 10383 10464 10482 10560 10563 10596 10617 10698 10722 10821 10920 14886 14916 14919 14949 14955 15039 15066 15087 15177 15186 15249 15255 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19717 19759 19771 19798 19900 20683 22231 23392 24142 24250 24979 25423 25456 26293 26746 27346 28240 30792 30876 30882 34603 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 54600 PRESSURE: 305600 -32.6717 -271.216 21.7064 -266.899 -205.641 223.667 321.537 12.6732 14.1463 GPRESSURE: 305600 46.1884 -252.755 -70.8196 -184.791 -216.414 232.304 422.763 30.3023 -25.341 PRESSAVG: 305600 -5.14579 -355.784 -129.947 -189.109 116.681 73.0584 145.722 -11.6414 -17.831 GPRESSAVG: 305600 -1.46904 -354.335 -121.954 -181.401 115.435 76.6885 155.337 -8.22139 -14.2216 ENERGY: 305600 2849.9474 12032.9614 6358.8269 254.9544 -122135.7725 1952.9700 729.2113 0.0000 30651.0009 -67305.9003 298.4749 -67094.0598 -67078.9238 300.5478 -74.7222 -65.1889 462130.1148 31.2348 33.2480 PRESSURE: 305650 -145.036 -218.939 -109.832 -192.251 -372.759 292.612 -125.535 -120.466 -562.208 GPRESSURE: 305650 -103.204 -286.11 -158.593 -174.174 -297.823 315.945 -77.5737 -207.883 -614.883 PRESSAVG: 305650 -29.5304 -51.0247 -6.82798 -77.2962 -29.4132 335.711 208.747 2.47549 55.0984 GPRESSAVG: 305650 -25.8124 -45.2066 -12.3444 -88.2177 -28.1526 345.097 198.967 -2.01848 44.5493 ENERGY: 305650 2745.9762 12009.3999 6351.0499 253.4275 -122128.8026 2026.6759 740.7148 0.0000 30792.4804 -67209.0779 299.8526 -66993.4241 -66994.8829 300.5297 -360.0010 -338.6367 462088.9900 -1.2818 -3.1386 TCL: membrane dimensions at step 54700: {16.9750640557 -15.2105667765} TCL: Waters to push Up: 4435 4453 4501 4549 4564 4573 4594 4660 4669 4768 4840 4900 4915 5056 5275 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9858 9918 10014 10035 10041 10047 10062 10095 10125 10170 10200 10245 10275 10389 10413 10416 10527 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 15828 16086 16242 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 21124 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 TCL: Waters to push Down: 4444 4459 4552 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5224 5380 5548 5632 5803 9894 9906 9909 9912 9936 10071 10086 10128 10188 10320 10341 10350 10383 10455 10464 10482 10560 10563 10596 10617 10698 10722 10821 10920 14886 14913 14919 14949 15039 15066 15087 15177 15186 15249 15255 15288 15306 15357 15363 15420 15438 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19759 19900 20659 20683 22231 23392 24142 24250 24979 25423 25456 26293 27346 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38050 38875 39331 39532 43210 43252 43678 45274 TCL: Reassign waters to push at step: 54700 PRESSURE: 305700 416.353 -45.935 156.005 89.1074 -85.5839 265.137 -240.626 28.404 183.915 GPRESSURE: 305700 472.1 -3.68588 244.098 119.106 -24.4116 468.034 -221.942 66.4071 105.161 PRESSAVG: 305700 -1.19234 -157.225 307.24 -46.2721 -63.5041 226.092 -13.2902 -89.0301 -24.6077 GPRESSAVG: 305700 -5.8939 -171.489 304.646 -25.6168 -63.8738 224.764 -11.8866 -75.1945 -22.8222 ENERGY: 305700 2783.1010 12020.1704 6315.9599 269.5890 -122127.8536 1907.8985 735.4519 0.0000 30812.7063 -67282.9767 300.0495 -67067.0907 -67066.2392 300.2471 171.5613 184.2831 461847.1305 -29.7681 -30.8633 PRESSURE: 305750 -578.192 33.1417 -77.9957 -19.2961 -213.527 339.405 -152.182 349.053 106.834 GPRESSURE: 305750 -438.799 54.7265 -43.9454 95.985 -373.462 146.125 -27.3968 398.148 248.418 PRESSAVG: 305750 56.7454 -97.2656 1.5725 -52.4796 89.415 162.247 -145.297 47.7157 -14.1345 GPRESSAVG: 305750 60.9647 -90.8749 14.0606 -78.162 85.8373 148.388 -159.363 57.0664 -12.555 ENERGY: 305750 2791.7854 11986.0729 6298.4748 266.1450 -122117.4776 2096.6208 739.4414 0.0000 30739.0417 -67199.8956 299.3322 -66986.5096 -66980.6341 300.1872 -228.2948 -187.9477 462081.5503 44.0086 44.7490 TCL: membrane dimensions at step 54800: {16.9858690131 -15.2163951904} TCL: Waters to push Up: 4435 4453 4501 4549 4564 4573 4594 4660 4669 4768 4840 4846 4900 4915 5056 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9858 9918 10014 10035 10041 10047 10062 10095 10125 10170 10200 10245 10275 10389 10413 10416 10527 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 15828 16086 16242 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 21124 22009 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 TCL: Waters to push Down: 4444 4459 4552 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4921 4960 4966 5062 5068 5140 5200 5224 5254 5380 5434 5548 5632 5803 9894 9906 9909 9912 9936 9954 10086 10128 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10596 10617 10698 10722 10821 10920 14886 14913 14919 14949 15039 15057 15066 15087 15177 15186 15249 15255 15288 15306 15357 15363 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15909 15984 16068 16074 16083 16104 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19759 19900 20659 20683 22231 23392 24142 24250 24979 25423 25456 27346 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36856 38050 38875 39331 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 54800 PRESSURE: 305800 177.527 -152.077 51.7313 -227.01 -27.8993 -126.1 -53.2254 -66.498 667.156 GPRESSURE: 305800 228.524 -131.536 -4.3035 -110.284 16.0489 -192.492 -89.3741 -3.95537 620.826 PRESSAVG: 305800 48.8057 -125.745 129.908 -201 65.4221 -105.601 57.188 7.75587 44.7013 GPRESSAVG: 305800 46.7497 -118.326 120.683 -182.91 67.1816 -108.347 68.1561 -6.88793 40.8589 ENERGY: 305800 2681.3443 12087.1475 6289.4058 276.6146 -121916.7202 1846.3957 751.3470 0.0000 30847.9838 -67136.4814 300.3930 -66916.7754 -66932.3350 300.3006 272.2614 288.4662 462209.2667 52.9764 51.5967 PRESSURE: 305850 499.337 116.675 292.223 106.712 -285.041 -87.2377 442.523 -114.981 -163.568 GPRESSURE: 305850 462.891 -7.83721 391.891 101.506 -224.501 -110.707 361.543 -65.3282 -124.56 PRESSAVG: 305850 12.3495 -126.057 99.3979 -146.53 -42.1891 -192.001 68.536 -170.36 27.3178 GPRESSAVG: 305850 16.4326 -128.279 102.129 -152.425 -40.0109 -191.055 61.5685 -168.551 21.4507 ENERGY: 305850 2769.6606 12046.4680 6357.4864 253.6747 -122195.2266 2046.4631 744.6181 0.0000 30779.9167 -67196.9391 299.7302 -66981.1381 -66979.9759 300.5903 16.9094 37.9436 461293.6249 -0.8406 -0.7092 TCL: membrane dimensions at step 54900: {16.9826212449 -15.2191218363} TCL: Waters to push Up: 4435 4453 4501 4549 4564 4573 4594 4660 4669 4768 4840 4846 4900 4915 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10170 10200 10245 10275 10293 10413 10416 10527 10575 10662 10671 10740 10779 10788 10797 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15804 15828 16086 16110 16242 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19315 19525 20278 21124 22009 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5254 5380 5434 5548 5632 5803 9861 9894 9906 9909 9912 9936 9954 10071 10086 10128 10188 10320 10341 10350 10383 10461 10464 10482 10560 10563 10596 10617 10698 10722 10821 10920 14886 14913 14949 15039 15066 15087 15177 15186 15249 15255 15288 15306 15357 15363 15420 15438 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19588 19624 19759 19798 19900 20659 20683 22231 23392 24142 24250 24979 25423 25456 26293 27346 28240 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36856 38875 39331 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 54900 PRESSURE: 305900 -50.0543 63.6984 301.388 -66.4965 -113.021 -23.2587 299.148 -59.4906 -434.059 GPRESSURE: 305900 46.8293 189.09 239.673 -13.8386 -253.222 99.9128 315.72 -134.97 -332.178 PRESSAVG: 305900 23.4175 -7.6942 61.9038 -75.0037 127.115 21.6737 213.191 -12.1399 -50.1367 GPRESSAVG: 305900 13.8353 -10.2776 62.9183 -76.7064 133.287 26.7057 221.711 -7.55894 -43.4202 ENERGY: 305900 2785.2364 11922.4260 6304.5831 258.6854 -122109.0837 1848.3624 730.0998 0.0000 31068.2289 -67191.4618 302.5378 -66979.4594 -66966.0291 300.7327 -199.0449 -179.5235 461553.0212 33.4654 34.5674 PRESSURE: 305950 185.76 414.278 79.0179 175.527 404.351 -67.866 -2.3068 65.4941 82.6222 GPRESSURE: 305950 366.796 558.974 -15.2248 130.626 373.798 -53.1196 -24.5118 1.78149 16.3876 PRESSAVG: 305950 81.1165 294.575 2.95644 92.6258 -79.7877 78.5367 -43.6459 151.181 -29.0538 GPRESSAVG: 305950 97.729 303.587 -0.320446 96.6384 -79.9036 84.614 -47.5896 139.591 -40.1189 ENERGY: 305950 2716.0812 11928.7368 6330.8127 244.8367 -122089.5914 2005.8504 716.2522 0.0000 30969.0580 -67177.9635 301.5721 -66963.9997 -66957.3563 300.8461 224.2444 252.3271 461014.3589 -9.2417 -7.4312 TCL: membrane dimensions at step 55000: {16.9803084252 -15.1685603347} TCL: Waters to push Up: 4453 4489 4501 4549 4561 4564 4573 4594 4660 4669 4768 4840 4900 4915 5056 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10170 10200 10245 10275 10293 10389 10413 10416 10527 10575 10662 10671 10740 10779 10788 10797 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15768 15804 15828 16086 16110 16242 16260 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19540 20278 20485 21124 25804 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5380 5434 5548 5632 5803 9906 9909 9912 9936 9954 10071 10086 10128 10341 10350 10383 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 14886 14913 14916 14919 14949 15039 15057 15066 15087 15186 15249 15255 15288 15306 15357 15363 15420 15438 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19411 19477 19519 19531 19537 19588 19624 19759 19798 19900 20659 20683 22231 23392 24142 24979 25423 25456 26293 27346 28240 30792 30876 30882 30891 32765 34603 34690 34726 34732 36588 36657 36856 38050 39331 39802 43252 43678 45274 TCL: Reassign waters to push at step: 55000 PRESSURE: 306000 -353.554 307.788 82.6389 182.976 -429.166 21.23 -216.941 -79.5287 58.8708 GPRESSURE: 306000 -292.887 171.968 107.59 239.401 -285.012 180.164 -223.569 183.421 -77.7594 PRESSAVG: 306000 10.1401 282.39 22.9158 17.2067 21.6304 118.925 -210.861 161.497 123.638 GPRESSAVG: 306000 -1.34067 273.828 28.4336 28.572 30.7329 116.891 -209.166 180.532 128.353 TIMING: 306000 CPU: 1556.06, 0.0281653/step Wall: 1556.06, 0.0281653/step, 1.53344 hours remaining, 87892 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 306000 2790.3157 11795.4794 6308.1759 257.4760 -121875.3489 1812.3827 732.0344 0.0000 31084.2682 -67095.2166 302.6940 -66884.2299 -66867.1681 301.1348 -241.2831 -218.5529 460733.5631 51.8030 52.5817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 306000 WRITING COORDINATES TO DCD FILE AT STEP 306000 WRITING COORDINATES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 306050 -72.4679 -290.315 -404.155 -101.545 369.123 462.764 -664.555 -45.4097 168.782 GPRESSURE: 306050 -119.242 -309.754 -219.796 -56.9514 373.418 283.96 -637.198 79.9244 276.601 PRESSAVG: 306050 12.8827 -57.3331 -85.0786 9.18241 -45.9156 427.27 -435.616 79.558 -40.9311 GPRESSAVG: 306050 7.24901 -47.3649 -84.3453 -7.19971 -47.5871 412.055 -427.701 74.7809 -29.4879 ENERGY: 306050 2725.8487 12180.2728 6310.8883 241.0572 -122008.3937 1875.3617 731.3271 0.0000 30893.9247 -67049.7131 300.8404 -66834.4921 -66830.6661 301.1052 155.1458 176.9256 460803.3529 -24.6547 -23.2753 TCL: membrane dimensions at step 55100: {16.978028886 -15.1900326446} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4669 4768 4840 4900 4915 5275 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10170 10200 10245 10275 10293 10389 10413 10416 10527 10575 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15768 15804 16086 16110 16260 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 21124 22009 25804 30729 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5053 5062 5068 5140 5200 5224 5380 5434 5548 5632 5803 5809 9906 9909 9912 9936 9954 10071 10086 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10920 14886 14913 14919 14949 15039 15066 15087 15249 15255 15288 15306 15357 15363 15420 15438 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 16068 16074 16083 16104 18982 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19411 19477 19519 19531 19537 19588 19624 19759 19900 20683 22231 23392 24142 24979 25423 25456 26293 27346 28240 30792 30876 30882 34603 34726 34732 36588 36657 36723 36856 38875 39331 39532 43210 43252 43678 45274 TCL: Reassign waters to push at step: 55100 PRESSURE: 306100 211.251 -93.3911 -24.4731 83.6352 9.92668 404.392 103.983 44.9403 268.241 GPRESSURE: 306100 272.641 -99.7521 -21.6513 -9.05456 100.504 501.55 96.6516 41.5792 227.667 PRESSAVG: 306100 -12.5792 -161.232 -14.623 24.3 22.4795 598.401 -36.4984 164.071 49.993 GPRESSAVG: 306100 -2.67352 -165.534 -17.7995 24.1004 18.3494 607.863 -48.4515 161.13 37.4152 ENERGY: 306100 2771.3591 12049.4105 6306.3862 259.6723 -122073.3466 2073.2711 728.5761 0.0000 30752.0594 -67132.6119 299.4590 -66914.7476 -66922.0999 300.6524 163.1395 200.2708 461255.9441 19.9644 17.6970 PRESSURE: 306150 20.3915 -53.9351 133.016 46.8053 388.644 52.9078 421.463 77.4013 -320.728 GPRESSURE: 306150 91.3502 -95.7279 166.065 114.941 299.22 28.7093 510.697 198.863 -234.875 PRESSAVG: 306150 29.1057 -36.1732 -189.123 104.173 -11.4348 164.934 56.2502 -12.7949 -24.058 GPRESSAVG: 306150 25.4981 -44.9497 -193.513 102.583 -7.61594 169.025 60.4226 -12.4618 -28.2531 ENERGY: 306150 2850.0487 12020.8812 6289.7238 258.6412 -121838.7702 1820.8864 747.8549 0.0000 30844.0841 -67006.6498 300.3551 -66791.0299 -66790.6885 300.5632 29.4357 51.8983 462791.7972 -2.1290 -3.4570 TCL: membrane dimensions at step 55200: {16.9876622724 -15.2775239932} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4669 4768 4840 4900 4915 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9852 9858 9918 10014 10035 10041 10047 10062 10095 10125 10170 10200 10245 10275 10293 10389 10413 10416 10527 10575 10578 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 16086 16110 16242 16260 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 20278 20485 21124 25804 30729 30834 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 47077 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4603 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5062 5068 5140 5200 5224 5380 5434 5548 5608 5632 5803 9894 9903 9906 9909 9912 9954 10071 10086 10320 10341 10350 10383 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10920 10977 14886 14913 14949 14955 15039 15066 15087 15186 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 16068 16074 16083 16104 18982 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19759 19900 20683 22231 23392 24142 24250 24979 25423 25456 26293 27346 27598 28240 30792 30876 30882 30897 32765 34603 34690 34726 34732 36588 36615 36657 36856 38050 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 55200 PRESSURE: 306200 -369.443 23.007 -44.5141 -71.3247 236.585 -301.962 166.708 -162.195 -423.745 GPRESSURE: 306200 -224.384 72.0022 -52.1955 -7.64177 221.473 -321.389 277.833 -261.688 -424.44 PRESSAVG: 306200 -56.1807 -36.631 -77.1 -33.0215 74.4982 -177.471 219.458 -118.91 -31.3025 GPRESSAVG: 306200 -64.1224 -35.0752 -81.9354 -45.25 79.8962 -178.943 211.317 -139.081 -30.1018 ENERGY: 306200 2763.2692 12057.9745 6316.0474 263.5230 -122042.8010 1996.2365 733.5826 0.0000 30717.3529 -67194.8150 299.1210 -66979.2824 -66974.2965 300.3050 -185.5344 -142.4506 463469.7588 -4.3284 -4.7760 PRESSURE: 306250 356.739 -128.261 69.7287 -117.148 -209.024 -33.7704 177.227 -52.0722 -30.2434 GPRESSURE: 306250 276.35 -29.4004 258.144 3.31329 -214.809 -92.9911 273.494 -111.585 98.9879 PRESSAVG: 306250 -15.9548 180.133 -104.022 91.3922 -14.7225 -380.395 73.4988 -257.441 -43.5523 GPRESSAVG: 306250 -10.0997 177.42 -97.7912 96.538 -21.317 -394.597 76.1672 -234.222 -36.4086 ENERGY: 306250 2762.2402 12045.2734 6262.4957 260.7426 -122092.5876 2016.9634 718.1946 0.0000 30954.5605 -67072.1172 301.4309 -66860.0318 -66845.8681 300.7835 39.1572 53.5097 463570.9396 -24.7432 -22.6084 TCL: membrane dimensions at step 55300: {16.9491831545 -15.3046896173} TCL: Waters to push Up: 4435 4453 4549 4561 4564 4573 4594 4660 4768 4840 4900 4915 5083 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10293 10389 10413 10416 10527 10578 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15804 16086 16110 16242 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 20278 20485 21124 25804 30729 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5140 5200 5224 5380 5548 5632 5803 5809 9906 9909 9912 10071 10128 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10920 14886 14913 14949 14955 15039 15057 15066 15087 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19588 19624 19759 19900 20683 22231 23392 24142 24250 24979 25423 25456 27346 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36856 38875 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 55300 PRESSURE: 306300 -422.271 -48.4194 12.6573 126.159 -28.3728 603.501 -161.283 489.146 382.1 GPRESSURE: 306300 -354.879 -26.5837 -69.3634 130.959 -54.0516 569.204 -251.068 329.417 401.197 PRESSAVG: 306300 -1.8157 -43.1484 -68.384 78.9991 35.8982 41.5831 -72.3233 -10.3275 -24.9069 GPRESSAVG: 306300 -9.07655 -32.3004 -65.7152 74.7091 45.1831 46.3081 -75.3813 -24.5151 -28.6006 ENERGY: 306300 2798.1464 11999.3534 6254.8947 260.9394 -122101.6132 2095.0342 742.6643 0.0000 30955.1685 -66995.4123 301.4368 -66780.0159 -66779.3113 301.4563 -22.8480 -2.5777 463339.4282 3.0585 2.5020 PRESSURE: 306350 252.494 -359.976 104.845 -114.494 -193.265 160.751 -139.55 202.622 290.965 GPRESSURE: 306350 291.416 -466.566 83.0468 -154.721 -241.719 243.219 -15.844 20.962 379.002 PRESSAVG: 306350 15.2419 -82.997 156.757 127.803 15.115 127.13 -66.2258 138.194 -5.33775 GPRESSAVG: 306350 25.5355 -97.7767 148.504 125.722 2.03421 138.069 -72.6732 133.114 2.0604 ENERGY: 306350 2823.7947 12002.3662 6257.1596 251.1180 -121958.3184 1955.4254 722.7499 0.0000 30972.3365 -66973.3683 301.6040 -66758.0500 -66757.0658 301.4167 116.7314 142.8997 463373.4634 8.3397 9.8767 TCL: membrane dimensions at step 55400: {16.9722542064 -15.2850813942} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4660 4768 4840 4900 4915 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9858 9882 9918 10014 10035 10041 10047 10062 10095 10125 10200 10245 10275 10389 10413 10416 10527 10575 10578 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15804 16086 16110 16242 16260 18949 18979 19015 19018 19051 19114 19117 19126 19132 19270 19300 20278 20485 21124 25804 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5224 5380 5434 5548 5608 5632 5803 9906 9909 10071 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10596 10617 10698 10722 10821 14886 14913 14949 14955 15039 15066 15087 15177 15186 15249 15255 15288 15306 15357 15363 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19324 19333 19357 19411 19477 19519 19531 19537 19624 19759 19798 19861 19900 19933 20683 22231 23392 24142 24250 24403 24979 25423 25456 26293 27346 28240 30792 30876 30882 30897 32765 34603 34726 34732 36588 36657 36856 38875 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 55400 PRESSURE: 306400 320.896 -125.225 34.2638 191.647 172.923 185.154 159.159 357.759 328.121 GPRESSURE: 306400 242.501 -109.345 52.3867 224.339 336.675 302.589 187.492 411 318.027 PRESSAVG: 306400 -15.0223 -180.863 114.704 59.8164 -51.474 275.853 69.5033 416.111 -33.731 GPRESSAVG: 306400 -14.8692 -190.131 121.961 65.9379 -47.6726 273.643 80.0894 417.567 -42.4979 ENERGY: 306400 2807.7273 11952.0255 6267.0824 235.0775 -122020.5738 1974.4000 721.8376 0.0000 31220.3287 -66842.0949 304.0189 -66631.9657 -66611.2351 301.2895 273.9803 299.0676 462743.5594 -33.4091 -35.0132 PRESSURE: 306450 329.322 -132.541 -277.522 30.6105 -200.19 28.5146 -56.0602 -28.3002 213.666 GPRESSURE: 306450 405.383 -12.7502 -277.637 34.5079 -187.523 -65.8288 -149.21 -142.788 226.008 PRESSAVG: 306450 -56.1071 -275.491 49.1534 -27.9347 8.42857 197.512 199.704 240.755 46.991 GPRESSAVG: 306450 -59.3871 -271.836 47.903 -27.7355 15.8164 196.152 196.437 237.214 45.3974 ENERGY: 306450 2754.7994 12145.9769 6321.9446 264.0441 -121997.6383 2027.0286 723.5550 0.0000 30848.8905 -66911.3992 300.4019 -66691.9793 -66701.0994 302.1481 114.2658 147.9562 463031.5744 -0.2292 0.6089 TCL: membrane dimensions at step 55500: {16.9722286337 -15.2600527434} TCL: Waters to push Up: 4435 4453 4465 4489 4549 4564 4573 4594 4660 4669 4768 4840 4846 4900 4915 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10413 10416 10527 10575 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14967 14979 15054 15120 15132 15165 15267 15300 15345 15372 15378 15492 15768 15804 16086 16110 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 20278 20485 21124 25804 30729 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 44317 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4603 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5002 5062 5068 5140 5200 5224 5434 5548 5632 5803 9906 9909 10071 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 14886 14913 14949 14955 15039 15063 15066 15087 15177 15186 15249 15255 15288 15306 15357 15363 15396 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 16068 16074 16083 16104 18982 19000 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19759 19798 19900 20683 22231 23392 23614 24142 24250 24979 25423 25456 26293 27346 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43252 43678 45274 TCL: Reassign waters to push at step: 55500 PRESSURE: 306500 11.0479 270.119 117.577 148.513 -11.6854 -78.0537 465.384 -25.7466 -527.844 GPRESSURE: 306500 85.0474 331.168 164.143 231.851 -87.9878 -102.488 408.445 -133.155 -437.706 PRESSAVG: 306500 -59.3096 95.5317 -52.606 160.175 7.5 57.9075 234.583 6.26824 21.4236 GPRESSAVG: 306500 -59.4529 111.269 -46.6084 157.867 9.56636 52.7276 227.378 0.573566 26.6788 TIMING: 306500 CPU: 1570.13, 0.0281392/step Wall: 1570.13, 0.0281392/step, 1.52812 hours remaining, 87696 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 306500 2841.6535 12128.0663 6302.7281 264.6976 -121723.7840 1929.1895 724.3382 0.0000 30729.9307 -66803.1801 299.2435 -66585.2593 -66588.1855 301.4329 -176.1606 -146.8820 463373.9733 -10.1287 -7.7359 PRESSURE: 306550 -578.051 -222.973 -40.7431 -350.215 307.425 -503.992 26.5315 -401.257 361.057 GPRESSURE: 306550 -495.38 -247.754 5.7025 -305.919 262.783 -464.421 -2.76778 -368.242 382.474 PRESSAVG: 306550 80.5221 91.827 102.401 -38.8436 -33.609 -260.18 305.051 -165.858 -41.6025 GPRESSAVG: 306550 83.638 70.1936 92.6102 -42.6942 -37.5499 -249.151 312.374 -155.477 -37.5049 ENERGY: 306550 2814.2676 11944.2490 6294.1969 232.6543 -121867.0406 1936.7700 717.8054 0.0000 31036.5252 -66890.5724 302.2290 -66673.9684 -66670.0773 301.8314 30.1437 49.9591 463190.5480 1.7702 2.8611 TCL: membrane dimensions at step 55600: {16.9076886487 -15.2002431451} TCL: Waters to push Up: 4435 4453 4489 4549 4561 4564 4573 4594 4660 4669 4768 4840 4900 4915 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9852 9858 9918 10014 10035 10041 10047 10062 10077 10095 10125 10200 10245 10275 10413 10416 10527 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15768 15804 16086 16110 16242 16260 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 20485 21124 22009 25804 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 44317 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5224 5548 5608 5632 5803 9894 9906 9909 10071 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10596 10617 10698 10722 10821 10977 11004 14886 14913 14949 15039 15066 15078 15093 15177 15186 15249 15255 15288 15306 15357 15363 15396 15420 15486 15489 15513 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19759 19798 19840 19900 20683 22231 23392 24142 24250 24979 25423 25456 26293 27346 27514 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38875 39331 39802 43252 43678 45274 TCL: Reassign waters to push at step: 55600 PRESSURE: 306600 146.235 104.004 613.43 155.528 -409.726 -359.724 332.334 -88.5092 634.383 GPRESSURE: 306600 203.716 149.889 505.33 199.02 -334.181 -344.938 398.45 24.1029 572.149 PRESSAVG: 306600 33.3561 47.001 163.252 -14.1224 -58.1065 -335.56 109.712 -109.627 -53.8092 GPRESSAVG: 306600 33.9236 50.2001 171.425 -9.92419 -46.6798 -344.162 101.799 -109.07 -65.1007 ENERGY: 306600 2758.4327 12074.2608 6295.2702 266.3141 -121981.8286 1804.8462 714.5872 0.0000 31092.0351 -66976.0823 302.7696 -66761.5177 -66752.5238 302.1253 123.6308 147.2279 462521.8275 -26.1865 -25.9523 PRESSURE: 306650 -216.062 -113.91 280.901 -225.966 -57.9943 35.7167 -336.393 250.295 -667.823 GPRESSURE: 306650 -226.335 -212.126 284.76 -241.666 -61.2363 19.1358 -453.515 88.5298 -567.441 PRESSAVG: 306650 -27.6551 -16.2592 451.715 -35.3034 60.2516 -280.293 -12.4831 -41.1699 18.5058 GPRESSAVG: 306650 -26.9858 -18.5476 450.466 -39.3392 46.3747 -266.019 -16.0459 -41.4357 28.2516 ENERGY: 306650 2794.8569 12050.5459 6299.6343 246.6229 -122002.7933 1834.8409 732.1647 0.0000 31119.3661 -66924.7616 303.0357 -66706.1191 -66713.2400 301.5341 -313.9597 -285.0043 462923.0721 17.0341 15.8802 TCL: membrane dimensions at step 55700: {16.9304597386 -15.2503486977} TCL: Waters to push Up: 4435 4453 4489 4549 4564 4573 4594 4660 4669 4768 4840 4900 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 9849 9852 9858 9882 9918 10014 10035 10041 10047 10062 10095 10125 10200 10245 10275 10389 10413 10416 10527 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14967 14979 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15768 15804 16086 16110 16242 16260 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 21124 22009 25804 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5548 5608 5632 5803 5809 9894 9906 9909 10071 10128 10188 10341 10350 10383 10455 10461 10464 10482 10545 10560 10563 10596 10617 10698 10821 10920 10977 14886 14913 14949 15039 15066 15087 15177 15249 15255 15288 15306 15357 15363 15396 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19717 19759 19798 19840 19900 19933 20683 22231 23392 24142 24250 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 55700 PRESSURE: 306700 -353.062 -253.314 370.39 -344.041 223.903 -80.2643 -47.362 -10.2194 -349.258 GPRESSURE: 306700 -348.512 -257.291 467.933 -227.481 321.714 -155.439 -60.0389 80.9405 -345.617 PRESSAVG: 306700 15.8448 -58.3516 389.045 -170.696 -38.113 -137.642 -191.949 41.0052 -46.7498 GPRESSAVG: 306700 11.3461 -67.168 395.494 -159.113 -31.5136 -156.447 -184.383 37.9888 -44.6297 ENERGY: 306700 2927.0381 12222.1066 6302.9575 268.1898 -122004.5283 1779.7146 742.8433 0.0000 30893.4658 -66868.2126 300.8359 -66649.2339 -66656.5185 302.2910 -159.4725 -124.1383 462228.7118 -23.0060 -21.5990 PRESSURE: 306750 -90.3408 -154.35 280.028 -35.1519 108.514 -10.8114 316.187 -45.4225 -975.608 GPRESSURE: 306750 -91.1958 -47.9372 175.285 -80.4771 88.1868 13.9585 203.203 -17.1962 -924.952 PRESSAVG: 306750 -47.657 -76.9023 144.013 -78.5882 -33.9768 -79.1169 -66.0609 -101.04 58.1132 GPRESSAVG: 306750 -44.0051 -67.4981 140.979 -77.887 -29.7689 -76.7601 -69.3054 -95.5108 56.3953 ENERGY: 306750 2815.9577 12033.3518 6247.5549 275.5713 -121707.2564 1856.2461 711.9024 0.0000 31050.0566 -66716.6157 302.3608 -66502.0000 -66495.3858 301.6887 -319.1450 -309.3203 462044.8561 -7.8402 -5.7929 TCL: membrane dimensions at step 55800: {16.8524729317 -15.2758944742} TCL: Waters to push Up: 4453 4489 4549 4564 4573 4594 4660 4669 4768 4840 4846 4900 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9882 9918 10014 10035 10041 10047 10062 10095 10125 10170 10200 10245 10275 10389 10413 10416 10527 10575 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15492 15804 16086 16110 16260 18949 18979 19018 19114 19117 19126 19132 19270 20278 20485 21124 22009 25804 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4522 4552 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5434 5548 5608 5632 5803 5809 9906 9909 10071 10128 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10977 14913 14931 14949 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19717 19759 19798 19840 19900 20683 22231 23392 23614 24142 24250 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 55800 PRESSURE: 306800 -86.6014 405.726 -539.726 640.651 -115.795 747.084 -183.349 660.963 459.089 GPRESSURE: 306800 -28.4231 279.266 -528.172 634.744 -77.6574 757.995 -182.974 552.481 470.899 PRESSAVG: 306800 -80.3666 -88.0781 -197.732 131.919 53.9263 183.1 86.2413 109.936 16.5837 GPRESSAVG: 306800 -82.0908 -98.6413 -198.918 128.681 50.426 180.141 89.5506 121.296 16.6516 ENERGY: 306800 2758.8383 12101.8950 6308.7663 235.7874 -121552.3454 1731.0806 719.5832 0.0000 30967.3093 -66729.0854 301.5550 -66513.5741 -66508.7947 301.5337 85.5642 121.6061 462134.5884 -3.2855 -5.0044 PRESSURE: 306850 717.366 54.1335 -208.802 209.368 582.066 -379.165 73.8985 -404.222 311.108 GPRESSURE: 306850 725.582 118.011 -316.104 347.78 715.471 -380.967 -11.2435 -249.34 271.512 PRESSAVG: 306850 35.3379 3.23111 -386.624 220.198 17.5287 221.116 -28.467 100.639 -38.1881 GPRESSAVG: 306850 35.2072 15.3064 -389.036 209.703 20.6228 224.972 -25.9229 103.256 -38.359 ENERGY: 306850 2748.6835 12140.9970 6264.6834 247.2063 -121992.8974 1903.5479 730.9593 0.0000 31171.1457 -66785.6742 303.5400 -66565.7737 -66575.6486 301.9335 536.8468 570.8551 460572.8963 4.8928 5.8236 TCL: membrane dimensions at step 55900: {16.8839038034 -15.259043301} TCL: Waters to push Up: 4435 4453 4489 4498 4549 4561 4564 4573 4594 4660 4669 4768 4840 4900 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9858 9882 9918 10014 10035 10041 10047 10062 10095 10125 10170 10200 10245 10275 10389 10413 10416 10527 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 15054 15120 15132 15165 15267 15300 15345 15372 15492 15768 15804 16086 16110 16260 18949 18979 19018 19114 19117 19126 19132 19270 20278 20485 20863 21124 22009 25804 30783 30834 30867 30921 30945 32708 32792 32819 34633 36558 36642 36669 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5224 5548 5632 5803 9894 9906 9909 10128 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10596 10617 10698 10821 14886 14913 14931 14949 15039 15066 15177 15249 15255 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18982 19030 19048 19060 19084 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19717 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 26293 27346 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 55900 PRESSURE: 306900 161.624 385.75 35.8447 200.18 -365.525 15.7844 -38.54 -44.9049 -383.168 GPRESSURE: 306900 220.198 345.238 65.4612 111.041 -216.851 72.7326 -86.8515 -130.151 -459.17 PRESSAVG: 306900 69.7809 37.8427 -215.089 47.5051 -31.5087 -62.8444 -111.155 -102.521 -11.2441 GPRESSAVG: 306900 64.9493 33.5928 -206.003 49.9365 -35.8174 -53.7003 -115.709 -110.675 -8.32769 ENERGY: 306900 2759.9594 11949.7086 6356.4711 244.9292 -121791.5454 1839.2414 729.4675 0.0000 31104.0161 -66807.7520 302.8863 -66591.7820 -66590.2094 302.2793 -195.6898 -151.9412 461977.7946 9.0094 6.9347 PRESSURE: 306950 390.34 76.496 14.6853 15.2989 184.67 -254.228 -242.213 30.5528 50.858 GPRESSURE: 306950 479.67 -47.1764 -40.3869 -40.1875 242.473 -158.696 -245.185 -6.76546 31.9123 PRESSAVG: 306950 70.6061 111.761 162.386 -48.5515 -18.6954 -181.42 13.1699 -111.71 -52.6233 GPRESSAVG: 306950 73.205 109.935 169.029 -52.5212 -10.07 -188.244 13.6383 -111.592 -61.4826 ENERGY: 306950 2779.9714 12115.4323 6306.0524 258.8867 -121879.1160 1749.5684 723.7241 0.0000 31023.7983 -66921.6823 302.1051 -66704.7427 -66709.0653 301.8076 208.6228 251.3517 462234.7166 -0.2375 0.5508 TCL: membrane dimensions at step 56000: {16.9091878946 -15.2269763756} TCL: Waters to push Up: 4435 4453 4465 4489 4498 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9858 9882 9918 10014 10035 10041 10047 10062 10095 10125 10170 10200 10245 10275 10389 10413 10416 10527 10662 10671 10779 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15768 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 20485 20818 21124 23800 25804 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 4996 5053 5062 5068 5140 5200 5224 5434 5548 5632 5803 5809 9903 9906 9909 10071 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10596 10617 10698 10821 10986 14913 14931 14949 15039 15066 15087 15177 15249 15255 15288 15306 15357 15363 15396 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19633 19717 19759 19798 19840 19900 20683 22231 23392 23614 24142 24250 24403 24979 25423 25456 26293 27346 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 56000 WRITING COORDINATES TO DCD FILE AT STEP 307000 WRITING COORDINATES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 307000 -333.246 -579.81 219.962 -601.755 -498.887 -432.344 152.295 68.3386 -147.738 GPRESSURE: 307000 -255.346 -477.474 253.924 -698.462 -412.026 -367.097 179.44 33.5393 -192.647 PRESSAVG: 307000 -86.3811 -233.383 202.263 -272.343 -42.5168 -450.348 17.6482 -5.04199 -56.9604 GPRESSAVG: 307000 -81.7993 -222.406 202.832 -269.955 -48.1927 -449.966 15.5229 8.37488 -54.8437 TIMING: 307000 CPU: 1584.24, 0.0282253/step Wall: 1584.24, 0.0282253/step, 1.52887 hours remaining, 87987 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 307000 2802.6077 11999.7175 6316.9855 270.5525 -121892.2885 1731.4251 730.4625 0.0000 30993.2186 -67047.3191 301.8073 -66834.6469 -66818.3683 301.4249 -326.6236 -286.6729 462663.5069 -61.9528 -61.6119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 307000 PRESSURE: 307050 348.418 -207.628 -299.992 -8.57775 470.019 -122.02 -200.964 300.323 -214.18 GPRESSURE: 307050 374.02 -99.1416 -241.339 -89.8404 424.43 -207.168 -268.751 240.866 -125.451 PRESSAVG: 307050 18.7659 -178.306 25.0671 -60.2021 45.8822 -327.855 50.3924 124.7 0.309877 GPRESSAVG: 307050 15.4105 -184.245 28.3862 -58.4737 43.4423 -327.222 43.34 118.817 3.18655 ENERGY: 307050 2747.6999 12190.9767 6325.0250 259.2535 -122072.8871 2053.1733 703.6888 0.0000 30720.1488 -67072.9211 299.1482 -66854.1872 -66864.4964 300.9278 201.4191 224.3329 462330.6591 21.6526 20.6798 TCL: membrane dimensions at step 56100: {16.8985935648 -15.2528603035} TCL: Waters to push Up: 4435 4453 4489 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9882 9918 10014 10035 10041 10047 10062 10095 10125 10170 10245 10275 10389 10413 10416 10527 10575 10662 10671 10779 10788 10797 14871 14874 14880 14889 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15408 15492 15768 15804 16086 16110 16242 18949 18952 18979 19018 19114 19117 19126 19132 19270 19525 21124 25804 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5140 5200 5224 5548 5632 5803 5809 9894 9903 9906 9909 9954 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10596 10617 10698 10821 10920 10977 10986 14886 14913 14931 14949 15039 15066 15177 15249 15255 15288 15306 15357 15363 15396 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19141 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19624 19633 19717 19759 19798 19900 20683 22231 23392 23614 24142 24250 24403 24979 25423 25456 26110 26293 27346 27514 28240 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 56100 PRESSURE: 307100 -346.027 2.46664 -582.017 288.647 -299.037 -381.628 -293.696 -388.571 -127.759 GPRESSURE: 307100 -386.903 106.366 -578.089 281.813 -178.324 -203.924 -329.417 -319.601 -130.091 PRESSAVG: 307100 27.9913 -195.835 -48.6617 70.7351 -81.5779 -112.934 152.019 29.7424 22.0861 GPRESSAVG: 307100 27.451 -188.035 -42.5662 75.335 -79.701 -116.231 146.425 26.9073 20.4189 ENERGY: 307100 2799.9541 12195.1899 6295.3562 253.8883 -122026.4000 1648.5063 720.8456 0.0000 31145.3465 -66967.3130 303.2887 -66752.9578 -66744.0364 301.3768 -257.6075 -231.7727 461923.3808 -10.5002 -10.6104 PRESSURE: 307150 179.769 190.088 -167.411 306.756 -102.39 252.975 -140.501 -123.468 -36.5516 GPRESSURE: 307150 199.415 30.3478 -49.7721 353.161 -76.425 357.689 -107.117 17.7329 -14.7716 PRESSAVG: 307150 18.3708 9.30976 -187.401 226.93 6.89049 352.257 4.54353 125.853 -41.1357 GPRESSAVG: 307150 15.0518 -3.18263 -201.512 226.621 13.6708 366.33 23.1066 130.622 -38.2733 ENERGY: 307150 2846.8980 12055.2750 6338.9268 254.5723 -122098.9552 2031.9577 739.7284 0.0000 30934.5237 -66897.0732 301.2358 -66682.1210 -66676.9316 302.1682 13.6091 36.0729 462462.3169 -5.2914 -3.1836 TCL: membrane dimensions at step 56200: {16.9272229808 -15.3226938936} TCL: Waters to push Up: 4435 4453 4489 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9882 9918 10014 10035 10041 10047 10062 10095 10125 10200 10245 10275 10389 10413 10416 10527 10662 10671 10779 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19525 20818 21124 25804 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 43996 44317 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5077 5140 5200 5224 5434 5548 5632 5803 5809 9903 9906 9909 10071 10188 10341 10350 10461 10464 10482 10560 10563 10584 10596 10617 10698 10920 10977 14886 14913 14931 14949 15039 15063 15066 15177 15249 15255 15288 15306 15357 15363 15396 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19141 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19624 19717 19759 19798 19900 20683 22231 23392 23614 24142 24250 24403 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 30897 32765 34603 34690 34726 34732 36588 36657 36723 36856 38875 39331 39532 39802 40021 43252 43678 45274 TCL: Reassign waters to push at step: 56200 PRESSURE: 307200 -575.903 135.873 17.1371 -204.757 246.357 293.248 15.0345 132.752 -301.153 GPRESSURE: 307200 -439.721 197.936 69.9602 -283.813 147.632 278.566 -0.2353 51.9944 -284.736 PRESSAVG: 307200 -7.17238 34.3399 -91.8439 -74.5038 -122.753 354.591 -114.338 69.012 -118.005 GPRESSAVG: 307200 -9.65427 36.2134 -83.8636 -71.6001 -124.232 348.066 -120.819 67.0415 -122.325 ENERGY: 307200 2740.0458 12085.8167 6320.6042 246.2654 -122042.7157 1979.1088 708.4794 0.0000 30976.3727 -66986.0227 301.6433 -66770.2923 -66766.7054 301.6997 -210.2331 -192.2748 462983.5279 -82.6435 -85.4036 PRESSURE: 307250 205.849 -25.3485 49.7258 -327.568 -4.84245 -428.054 20.2744 -234.623 -348.077 GPRESSURE: 307250 155.135 -12.5682 56.4898 -337.693 144.657 -386.283 125.697 -251.674 -366.164 PRESSAVG: 307250 40.5749 121.941 -194.683 -271.698 148.972 -206.678 -200.982 -188.403 70.1654 GPRESSAVG: 307250 54.6132 124.26 -190.736 -270.239 141.611 -206.142 -209.042 -192.05 64.0852 ENERGY: 307250 2786.7104 12016.5980 6318.8646 240.0480 -122368.0361 2073.3628 729.9861 0.0000 31061.8511 -67140.6149 302.4757 -66925.0762 -66917.4826 302.2492 -49.0236 -22.1238 462649.7911 86.5709 86.7699 TCL: membrane dimensions at step 56300: {16.9017840633 -15.2937033331} TCL: Waters to push Up: 4435 4453 4465 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9882 9918 10014 10035 10041 10047 10062 10095 10125 10200 10245 10275 10389 10413 10416 10527 10662 10671 10779 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15555 15804 16086 16242 18949 18979 19018 19114 19117 19126 19132 19270 21124 25804 30783 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 4996 5062 5068 5077 5140 5200 5224 5548 5632 5803 5809 9894 9903 9906 9909 10071 10128 10188 10341 10350 10383 10455 10461 10464 10482 10509 10560 10563 10584 10596 10617 10698 10722 10821 10920 10986 11004 14886 14913 14931 14949 15039 15066 15087 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19717 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 27346 27514 28240 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36723 36856 38875 39331 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 56300 PRESSURE: 307300 395.619 -200.168 147.002 73.6539 245.519 -19.1734 -40.6723 308.728 152.231 GPRESSURE: 307300 460.131 -249.122 211.419 -52.4749 208.694 -39.9295 -18.8972 237.097 169.023 PRESSAVG: 307300 2.6364 61.8708 9.73666 63.4871 77.112 -232.333 -85.2462 46.5393 -156.379 GPRESSAVG: 307300 -11.668 63.7223 20.4763 53.3794 79.5147 -237.297 -75.3315 48.4789 -148.747 ENERGY: 307300 2767.2998 12118.8417 6333.9449 261.9220 -122430.5415 2162.9938 720.8100 0.0000 31011.5125 -67053.2168 301.9855 -66841.2808 -66825.2964 301.2156 264.4562 279.2827 462370.5119 -25.5434 -26.9669 PRESSURE: 307350 713.692 -318.476 -246.412 279.825 -131.807 69.0722 -29.5682 17.121 241.609 GPRESSURE: 307350 678.753 -178.705 -292.236 375.578 -91.3693 37.2703 -28.574 -64.7087 260.631 PRESSAVG: 307350 -91.3933 -157.913 -157.177 331.887 15.628 -140.732 -108.082 -23.7896 2.66013 GPRESSAVG: 307350 -93.5261 -153.806 -157.976 346.785 11.7455 -145.763 -117.872 -26.5387 4.82421 ENERGY: 307350 2730.4726 12067.0666 6331.4689 266.2476 -122156.3782 1887.8178 742.9197 0.0000 31032.0750 -67098.3100 302.1857 -66883.6020 -66878.9218 301.6223 274.4981 282.6716 462480.5187 -24.3684 -25.6521 LDB: TIME 1604.5 LOAD: AVG 2.58694 MAX 2.75504 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691662 LDB: TIME 1604.5 LOAD: AVG 2.58694 MAX 2.63704 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.691662 TCL: membrane dimensions at step 56400: {16.9097585326 -15.2984337731} TCL: Waters to push Up: 4435 4453 4489 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9882 9918 10014 10035 10047 10062 10095 10125 10245 10275 10389 10413 10416 10527 10662 10671 10740 10779 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15408 15492 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19525 20485 21124 23800 25804 30783 30834 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4681 4777 4807 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5077 5140 5200 5224 5548 5554 5632 5803 9903 9906 9909 10071 10128 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 14886 14913 14931 14949 15039 15063 15066 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19759 19798 19900 20683 22231 23392 23614 24142 24250 24403 24979 25423 25456 26293 26746 27346 27514 28240 30792 30876 30882 32765 34603 34690 34726 34732 36588 36657 36723 36856 38875 39331 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 56400 PRESSURE: 307400 -233.557 107.358 -119.939 470.202 -28.2297 274.086 -79.9106 -116.784 101.03 GPRESSURE: 307400 -151.277 0.445615 -19.4148 433.473 -52.6084 312.956 29.2127 -177.796 113.811 PRESSAVG: 307400 120.331 -61.6537 -149.975 469.621 -17.1472 91.8793 -22.6886 -116.802 -87.6576 GPRESSAVG: 307400 115.755 -79.2016 -158.486 460.966 -8.68208 95.9837 -12.381 -110.601 -88.3342 ENERGY: 307400 2781.3240 11998.5860 6323.1747 266.5974 -122334.0791 2020.1177 731.4890 0.0000 31109.6273 -67103.1631 302.9409 -66888.9288 -66881.5779 301.5876 -53.5857 -30.0248 462942.0933 5.1753 6.2464 PRESSURE: 307450 -324.632 -116.193 -61.2606 -182.234 -106.316 393.647 -194.256 135.806 -91.9656 GPRESSURE: 307450 -216.482 120.575 28.8011 -123.277 -160.102 335.61 -171.888 125.87 -111.192 PRESSAVG: 307450 -23.4266 38.0869 -82.4915 151.524 -31.7294 316.837 -120.209 -15.9712 81.9935 GPRESSAVG: 307450 -10.5511 50.0422 -80.0888 163.059 -44.5562 309.982 -116.947 -22.4711 85.9312 ENERGY: 307450 2858.1418 12111.0473 6256.8444 245.9642 -122354.1856 1968.6067 723.6317 0.0000 30908.7115 -67281.2382 300.9844 -67068.7682 -67054.0029 301.5900 -174.3046 -162.5919 462354.9802 8.9458 10.2746 TCL: membrane dimensions at step 56500: {16.9261426033 -15.2775330305} TCL: Waters to push Up: 4435 4453 4489 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9882 9918 10014 10035 10041 10047 10062 10095 10125 10275 10389 10413 10416 10527 10671 10740 10779 10797 14871 14874 14880 14889 14904 14925 14928 14979 15042 15054 15120 15132 15165 15225 15267 15300 15345 15372 15408 15492 15804 16086 16110 16260 18949 18952 18979 19018 19114 19117 19126 19132 19270 19540 20485 21124 23800 25804 30783 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4738 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5140 5200 5548 5632 5803 9906 9909 10071 10086 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10821 10920 14913 14931 14949 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15363 15396 15420 15438 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19000 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19717 19759 19798 19900 19933 20683 22231 23392 24142 24250 24403 24979 25330 25423 25456 26293 27346 27514 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36723 38875 39331 39796 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 56500 PRESSURE: 307500 3.30953 365.844 1.80166 174.851 -181.998 131.698 -127.323 207.367 153.57 GPRESSURE: 307500 -37.7342 287.45 -27.5487 108.7 -71.3481 48.9799 -403.907 262.846 105.183 PRESSAVG: 307500 -29.7287 153.006 -32.0344 3.83698 -38.0031 178.829 -152.495 77.5036 25.2866 GPRESSAVG: 307500 -39.6345 148.163 -33.1857 -1.04006 -27.5593 175.984 -156.346 76.9904 22.6292 TIMING: 307500 CPU: 1598.38, 0.0282669/step Wall: 1598.38, 0.0282669/step, 1.5272 hours remaining, 87728 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 307500 2802.5672 12068.4271 6314.7030 249.6619 -122404.9297 2129.0388 738.3936 0.0000 30762.0713 -67340.0668 299.5564 -67121.3030 -67130.1756 300.8771 -8.3729 -1.2997 463055.0103 -14.1484 -14.8549 PRESSURE: 307550 255.159 113.918 -12.4963 75.7042 -100.58 -126.617 -177.579 166.497 -375.117 GPRESSURE: 307550 391.106 195.541 48.2409 95.774 -215.596 -24.3561 -90.7764 106.264 -291.455 PRESSAVG: 307550 47.1603 107.36 -67.5028 -11.8752 -10.5409 42.5479 -212.864 214.82 -9.01454 GPRESSAVG: 307550 53.5836 110.677 -65.251 -9.34275 -24.7211 43.8075 -210.385 210.159 -5.12104 ENERGY: 307550 2796.0953 12117.6592 6315.3543 268.9902 -122331.7141 1991.8418 741.0086 0.0000 30636.8109 -67463.9538 298.3367 -67244.7878 -67253.3274 299.6312 -73.5124 -38.6482 462797.3257 9.2016 7.9138 TCL: membrane dimensions at step 56600: {16.936838776 -15.2552947682} TCL: Waters to push Up: 4435 4453 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6037 6055 6061 9849 9918 10014 10035 10047 10062 10095 10125 10275 10413 10416 10527 10671 10779 10797 14871 14874 14880 14889 14904 14925 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15378 15492 15804 16086 16242 16260 18949 18979 19018 19114 19117 19126 19132 19270 19525 20485 20818 21124 23800 25804 30783 30834 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5077 5140 5200 5224 5380 5548 5554 5632 5803 9894 9903 9906 9909 10071 10188 10341 10350 10383 10455 10464 10482 10518 10560 10563 10584 10596 10617 10698 10821 10986 14913 14931 14949 15039 15063 15066 15177 15249 15255 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15909 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19759 19798 19900 20683 22231 23392 24142 24250 24403 24979 25423 25456 26110 26293 27346 27514 28240 30792 30876 30882 32765 34726 34732 36588 36657 36723 38875 39331 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 56600 PRESSURE: 307600 -116.198 -287.986 17.9354 -143.618 -23.2067 -272.109 242.38 -83.1475 626.119 GPRESSURE: 307600 -117.689 -264.685 78.238 -133.716 65.4953 -238.974 262.116 -12.845 588.503 PRESSAVG: 307600 93.4481 -195.621 22.7263 -96.4996 12.5462 -107.894 34.0421 167.224 -7.01598 GPRESSAVG: 307600 91.0866 -198.578 24.9139 -93.5934 23.5984 -110.418 31.9846 178.578 -11.0031 ENERGY: 307600 2757.3555 12058.7791 6310.9296 262.9239 -122757.1204 2221.9065 742.7432 0.0000 30631.7232 -67770.7593 298.2871 -67557.7517 -67544.7701 299.2708 162.2382 178.7696 462876.2270 32.9928 34.5606 PRESSURE: 307650 234.267 180.969 245.364 308.772 126.49 121.047 395.595 -88.1138 -440.981 GPRESSURE: 307650 230.612 129.841 153.876 510.797 170.909 192.434 262.452 -121.636 -288.386 PRESSAVG: 307650 26.2188 -202.044 -30.5154 -52.4201 -4.36348 -215.591 203.437 -216.127 43.9205 GPRESSAVG: 307650 26.9293 -210.501 -35.1085 -44.5459 -9.23589 -203.422 202.381 -222.827 42.8448 ENERGY: 307650 2784.9099 11964.2615 6318.4333 258.4828 -122528.0111 2257.6646 741.9615 0.0000 30571.4456 -67630.8519 297.7002 -67414.6231 -67420.8154 298.3527 -26.7411 37.7116 463475.8178 21.9253 20.1794 TCL: membrane dimensions at step 56700: {16.9383097879 -15.2865902015} TCL: Waters to push Up: 4435 4453 4498 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9918 10014 10035 10047 10062 10095 10125 10275 10413 10416 10527 10671 10740 10779 10797 14871 14874 14880 14889 14904 14925 14928 14979 15054 15120 15132 15165 15267 15300 15345 15372 15378 15492 15804 15828 16086 16242 16260 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 20818 21124 23800 25804 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5077 5140 5200 5224 5548 5554 5632 5803 5809 9903 9906 9909 10071 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14913 14931 14949 15039 15057 15066 15102 15177 15249 15255 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19141 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19759 19900 19933 20683 22231 23392 24142 24250 24403 24979 25423 25456 26293 27346 27514 28240 30792 30876 30882 30897 32765 34726 34732 36588 36657 36723 38707 38875 39331 39802 40021 43252 43678 45274 TCL: Reassign waters to push at step: 56700 PRESSURE: 307700 53.6908 -115.854 42.6241 -39.5659 -11.5819 467.567 -68.7858 -185.172 -130.738 GPRESSURE: 307700 189.781 -74.3383 44.4097 -143.225 -88.4895 380.933 -142.095 -95.8543 -87.491 PRESSAVG: 307700 127.244 -21.0094 173.571 33.4039 8.48397 328.497 172.748 -83.8999 -29.822 GPRESSAVG: 307700 126.151 -9.13008 176.1 25.1057 7.77674 322.993 170.715 -78.4529 -22.8196 ENERGY: 307700 2760.4475 11963.6668 6312.1117 242.3577 -122574.1843 2129.4958 742.3448 0.0000 30807.0201 -67616.7400 299.9942 -67407.0171 -67389.4726 299.4970 -29.5430 4.6001 463610.9729 35.3018 37.0361 PRESSURE: 307750 271.113 -115.845 -68.8093 -252.282 -149.288 492.816 -485.531 52.4314 -149.437 GPRESSURE: 307750 250.226 -154.748 -26.9815 -235.686 -7.59677 337.142 -399.912 -48.2814 -236.632 PRESSAVG: 307750 17.6365 23.3591 43.9037 -41.0378 2.60799 559.878 -243.321 -86.0417 -53.0843 GPRESSAVG: 307750 18.4239 24.3647 46.1091 -42.2745 6.77253 559.694 -232.396 -98.1252 -52.9508 ENERGY: 307750 2705.6437 12006.9230 6286.1036 247.7063 -122479.4812 2116.0271 755.9396 0.0000 30720.2717 -67640.8665 299.1494 -67427.2560 -67425.9368 299.1913 -9.2040 1.9991 464721.9476 -10.9466 -9.2514 TCL: membrane dimensions at step 56800: {16.9439808007 -15.2917044422} TCL: Waters to push Up: 4435 4453 4489 4498 4549 4561 4564 4573 4594 4660 4669 4768 4840 4846 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9918 10014 10035 10047 10062 10077 10095 10125 10200 10275 10413 10416 10527 10575 10662 10671 10779 10797 14871 14874 14880 14889 14904 14928 14979 15054 15120 15132 15165 15267 15300 15345 15492 15804 15828 16086 16110 16260 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19525 20485 21124 21406 23800 25804 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4702 4777 4819 4855 4897 4909 4921 4966 5053 5062 5068 5140 5200 5224 5548 5554 5632 5803 9894 9903 9906 9909 9954 10071 10128 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14913 14931 14949 15039 15063 15066 15102 15177 15249 15255 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19759 19798 19900 20683 22231 23392 23614 24142 24250 24403 24979 25330 25423 25456 26293 27346 27514 28240 28519 30792 30876 30882 34603 34726 34732 36588 36657 36723 38875 39331 39796 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 56800 PRESSURE: 307800 -292.176 -87.3835 -211.964 9.35872 -143.322 -358.481 -247.474 13.9834 -422.374 GPRESSURE: 307800 -368.632 -163.639 -245.48 -8.33213 -117.944 -291.241 -233.984 15.7861 -262.83 PRESSAVG: 307800 62.8006 -27.7616 188.88 -56.3728 -35.9898 22.4907 -95.2231 -29.4506 -5.50455 GPRESSAVG: 307800 60.7044 -27.102 189.453 -52.9361 -35.3129 21.4501 -103.137 -28.1826 -3.66843 ENERGY: 307800 2803.7699 11847.0579 6295.1181 256.9473 -122434.0215 2110.7096 704.7190 0.0000 30802.9177 -67612.7820 299.9542 -67400.0628 -67397.1281 299.0730 -285.9574 -249.8021 464696.1512 7.1021 7.2410 PRESSURE: 307850 -57.5675 -495.169 -380.262 -214.868 278.541 -397.884 171.173 251.824 380.074 GPRESSURE: 307850 161.748 -397.246 -418.749 -174.858 254.205 -384.462 112.473 246.302 289.306 PRESSAVG: 307850 -61.9861 -183.589 -315.076 46.2925 -109.054 -498.235 -19.5342 114.537 -29.9147 GPRESSAVG: 307850 -61.0505 -192.754 -307.222 45.8287 -111.466 -498.361 -17.3439 123.7 -30.1287 ENERGY: 307850 2753.4518 12042.7113 6282.8739 256.4246 -122366.0706 2123.0566 766.9666 0.0000 30559.1442 -67581.4416 297.5804 -67368.3911 -67365.2199 299.0411 200.3493 235.0863 464630.7014 -66.9848 -67.5482 TCL: membrane dimensions at step 56900: {16.9013693203 -15.2710887234} TCL: Waters to push Up: 4435 4453 4489 4549 4561 4564 4573 4594 4660 4669 4768 4840 4846 4900 4915 5083 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9882 9918 10014 10035 10047 10062 10095 10125 10170 10275 10413 10416 10575 10662 10671 10779 10797 10968 14871 14874 14880 14889 14904 14928 14967 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15378 15492 15555 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 21124 21406 22009 25804 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4807 4819 4855 4897 4909 4921 4966 5053 5062 5140 5200 5224 5548 5554 5632 5803 9894 9903 9906 9909 9954 10071 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14913 14931 14949 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16083 16104 18982 19000 19021 19030 19048 19060 19141 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19588 19759 19900 20683 22231 23392 24142 24250 24403 24979 25330 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 30897 34603 34726 34732 36588 36657 36723 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 56900 PRESSURE: 307900 349.966 40.4039 -429.739 80.0805 -45.9952 -164.575 57.6762 94.0439 -145.714 GPRESSURE: 307900 319.957 29.3831 -272.065 -89.8309 71.4862 -183.328 71.6079 75.6153 -190.689 PRESSAVG: 307900 34.9278 -111.467 -310.23 65.5513 15.8425 -303.463 262.767 173.534 -6.10289 GPRESSAVG: 307900 36.0602 -101.37 -319.277 57.4697 15.4766 -308.432 271.153 170.619 -14.3051 ENERGY: 307900 2846.7132 11928.3701 6334.7692 251.4662 -122532.5261 2077.7672 724.0098 0.0000 30695.4908 -67673.9396 298.9081 -67459.7721 -67459.9900 298.7870 52.7523 66.9182 464112.3830 14.8892 12.4106 PRESSURE: 307950 -478.468 449.886 -284.167 274.295 -162.108 -152.584 63.3492 -248.977 -208.077 GPRESSURE: 307950 -423.345 402.533 -147.758 75.7961 -126.594 -52.4486 -143.324 -246.946 -211.011 PRESSAVG: 307950 -32.2102 233.821 -324.995 117.063 32.3523 -123.293 104.588 -101.627 -34.877 GPRESSAVG: 307950 -39.036 229.771 -313.559 116.667 33.3515 -125.797 84.3239 -98.4357 -32.035 ENERGY: 307950 2740.9739 11952.4096 6293.3993 262.9793 -121958.0981 1839.1681 740.0623 0.0000 30569.8496 -67559.2558 297.6846 -67347.1884 -67343.3832 298.8046 -282.8846 -253.6500 464751.4007 -11.5783 -12.5732 TCL: membrane dimensions at step 57000: {16.9194591746 -15.2455113174} TCL: Waters to push Up: 4435 4453 4498 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10014 10035 10047 10062 10095 10125 10170 10200 10275 10413 10416 10575 10671 10740 10779 10797 14871 14874 14880 14889 14904 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15555 15804 15828 16086 18949 18952 18979 19018 19114 19117 19126 19132 19270 20485 20818 21088 21124 21406 25804 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 43996 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4738 4777 4819 4855 4897 4909 4921 4966 5053 5062 5068 5140 5200 5224 5548 5554 5632 5803 9894 9903 9906 9909 9954 10071 10188 10341 10350 10383 10455 10461 10464 10482 10518 10560 10563 10584 10596 10617 10698 10821 10920 10977 11004 14886 14913 14931 14949 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18982 19000 19021 19030 19048 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19759 19798 19900 20683 22231 23392 23614 24142 24250 24403 24979 25330 25393 25423 25456 26293 26746 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 36723 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 57000 WRITING COORDINATES TO DCD FILE AT STEP 308000 WRITING COORDINATES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 308000 95.135 416.851 -132.803 385.332 -235.85 201.827 -242.443 144.017 -20.6118 GPRESSURE: 308000 247.825 273.646 -111.098 436.575 -280.68 307.843 -213.141 174.405 3.52106 PRESSAVG: 308000 -38.6533 176.065 -134.475 51.0508 18.6163 106.7 27.1932 -12.6034 106.459 GPRESSAVG: 308000 -45.8471 179.654 -129.987 51.3235 23.3889 119.362 38.4615 -11.2829 107.711 TIMING: 308000 CPU: 1612.28, 0.0278042/step Wall: 1612.28, 0.0278042/step, 1.49834 hours remaining, 87991 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 308000 2735.2915 11863.1999 6354.0408 244.6633 -122512.7971 2198.8738 736.8017 0.0000 30768.5552 -67611.3709 299.6196 -67400.4914 -67393.6351 298.0009 -53.7757 -9.7780 463773.9550 28.8074 28.4177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 308000 PRESSURE: 308050 118.588 -533.378 419.349 -307.127 -354.073 39.4747 19.4255 -17.3699 -145.08 GPRESSURE: 308050 131.864 -488.306 432.762 -368.079 -344.495 38.4232 47.1752 -162.598 -130.389 PRESSAVG: 308050 3.69127 5.53071 128.877 58.8356 -73.4839 261.816 -157.766 167.174 -7.79343 GPRESSAVG: 308050 11.6654 -0.647657 121.268 55.9838 -76.2552 264.658 -165.449 153.597 -11.2081 ENERGY: 308050 2752.6186 11924.0102 6267.2730 225.4908 -122379.5017 2086.8448 727.8258 0.0000 30741.8347 -67653.6038 299.3594 -67437.6381 -67450.6223 299.3019 -126.8551 -114.3400 463797.7239 -25.8620 -25.2659 TCL: membrane dimensions at step 57100: {16.9296473492 -15.2261354748} TCL: Waters to push Up: 4435 4453 4498 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9918 10014 10035 10047 10062 10077 10095 10125 10200 10275 10413 10416 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14979 15042 15054 15120 15132 15165 15225 15267 15291 15300 15345 15372 15492 15555 15804 15828 16086 16110 16242 16260 18949 18979 19018 19114 19117 19126 19132 19270 19540 20485 21124 21406 25804 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5140 5200 5224 5548 5554 5632 5803 9903 9906 9909 9954 10071 10188 10341 10350 10383 10455 10464 10560 10563 10584 10596 10617 10698 10821 10920 10977 10986 11004 14913 14931 14949 15039 15066 15102 15177 15249 15255 15288 15306 15357 15363 15396 15420 15438 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19759 19900 20683 22231 23392 23614 24142 24250 24403 24979 25330 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 30897 34603 34726 34732 36588 36657 36723 38050 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 57100 PRESSURE: 308100 69.8406 -299.562 130.939 -59.7152 -278.699 -134.893 -125.947 -240.193 -31.222 GPRESSURE: 308100 131.685 -333.414 173.031 19.4597 -211.28 -75.2392 55.3669 -211.069 -118.483 PRESSAVG: 308100 -63.1471 -196.816 187.39 39.1727 26.1581 113.561 -164.815 34.3819 -20.6569 GPRESSAVG: 308100 -57.2577 -187.752 202.08 29.9379 19.3729 111.784 -156.277 42.236 -27.7335 ENERGY: 308100 2786.8839 11909.0868 6346.0861 247.2659 -122163.1962 1910.0437 731.2173 0.0000 30590.8561 -67641.7564 297.8892 -67425.8675 -67437.6640 298.5343 -80.0267 -66.0260 463420.6931 -19.2153 -21.8728 PRESSURE: 308150 4.11162 -37.1776 342.905 109.655 285.589 56.6612 246.833 -69.1288 227.031 GPRESSURE: 308150 101.138 29.4821 301.267 53.1058 208.496 -81.4641 212.256 -250.134 294.45 PRESSAVG: 308150 88.6479 -174.664 104.958 4.55546 41.9163 53.4272 -39.9622 -61.3716 -98.7538 GPRESSAVG: 308150 76.7426 -191.396 96.2847 15.7466 39.7227 42.9116 -62.8392 -57.7592 -85.5528 ENERGY: 308150 2709.9110 12026.9929 6285.1557 260.1124 -122535.4977 2163.3433 750.6091 0.0000 30736.9816 -67602.3918 299.3121 -67386.7339 -67394.7847 298.9865 172.2441 201.3615 463194.9497 10.6035 10.3042 TCL: membrane dimensions at step 57200: {16.902757802 -15.2758009096} TCL: Waters to push Up: 4435 4453 4498 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5083 5284 5422 5470 5533 5539 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9918 10014 10035 10047 10062 10095 10125 10170 10200 10275 10413 10416 10527 10575 10662 10671 10740 10779 10797 14871 14874 14880 14889 14904 14925 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15555 15804 15828 16086 16110 16242 16260 18949 18979 19018 19114 19117 19126 19132 19270 20485 21124 21406 22009 25804 30729 30783 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5140 5200 5224 5548 5554 5632 5803 5809 9903 9906 9909 9936 9954 10071 10188 10341 10350 10383 10455 10461 10464 10560 10563 10590 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15396 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 19021 19030 19048 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19759 19900 20683 22231 23392 24142 24250 24403 24979 25330 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 30891 30897 34603 34726 34732 36588 36657 36723 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 57200 PRESSURE: 308200 -8.85112 354.422 -51.8422 248.384 14.9331 9.14845 38.8937 -117.625 -388.685 GPRESSURE: 308200 84.2184 276.155 149.449 141.1 61.4191 35.7056 73.4578 -125.324 -418.164 PRESSAVG: 308200 -26.281 15.3051 174.914 46.7329 22.4663 84.7952 84.0659 -40.4428 -21.7439 GPRESSAVG: 308200 -22.1202 34.8351 185.079 45.3479 20.1586 97.7864 102.349 -38.3546 -28.1415 ENERGY: 308200 2790.7039 11946.8079 6310.9673 266.5238 -122041.4841 1963.1696 750.2871 0.0000 30577.5542 -67435.4702 297.7596 -67220.0935 -67227.8190 299.3855 -127.5343 -90.8421 463776.1016 -8.5196 -10.0343 PRESSURE: 308250 264.117 52.9114 114.757 -77.4212 357.21 152.016 464.487 49.1661 -124.81 GPRESSURE: 308250 236.269 77.366 -64.0135 -160.752 344.48 174.132 478.89 145.693 -55.8381 PRESSAVG: 308250 -32.5157 181.464 7.8996 80.7469 41.1542 282.529 253.44 209.978 36.6195 GPRESSAVG: 308250 -34.8499 175.15 2.23128 74.8507 44.006 276.505 247.745 214.945 37.9339 ENERGY: 308250 2743.6174 11919.8142 6333.6233 256.5814 -121985.8035 1721.4202 725.5067 0.0000 30905.7756 -67379.4647 300.9558 -67170.3519 -67150.7033 298.4157 165.5055 174.9705 462776.8963 15.0860 15.6967 TCL: membrane dimensions at step 57300: {16.9165922757 -15.3068169448} TCL: Waters to push Up: 4435 4453 4498 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9918 10035 10041 10047 10062 10095 10125 10170 10200 10275 10413 10416 10575 10662 10671 10779 10788 10797 14871 14874 14880 14889 14904 14925 14928 15054 15120 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15804 15828 16086 16110 16242 18949 18979 19018 19114 19117 19126 19132 19270 19711 20485 21124 21406 25804 30729 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4777 4807 4819 4855 4897 4909 4921 4966 5053 5062 5068 5140 5200 5224 5548 5554 5632 5803 9903 9906 9909 9936 9954 10071 10128 10188 10248 10341 10350 10383 10455 10461 10464 10545 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 15039 15057 15066 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16083 16104 18982 19021 19030 19048 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19759 19900 20683 22231 23392 24142 24250 24403 24979 25330 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 30891 32765 34603 34726 34732 36588 36657 36744 38050 38707 38875 39331 39532 39796 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 57300 PRESSURE: 308300 -64.4408 225.117 -139.806 324.876 -405.853 297.887 -128.983 225.369 -527.173 GPRESSURE: 308300 5.61158 250.415 -161.219 141.013 -464.043 461.408 -42.397 195.818 -431.269 PRESSAVG: 308300 2.36341 21.1113 -208.912 8.21916 -74.0385 256.596 3.87175 170.705 -18.4767 GPRESSAVG: 308300 7.1038 20.0605 -202.653 4.86704 -81.9283 262.366 4.99793 159.201 -17.2808 ENERGY: 308300 2757.5069 12055.4752 6299.7449 243.0550 -121955.6229 1806.4991 714.1130 0.0000 30589.8840 -67489.3449 297.8797 -67276.6140 -67271.1624 298.7306 -332.4891 -296.5669 462944.7309 -30.0506 -30.7018 PRESSURE: 308350 26.7859 -162.145 -115.876 12.1768 -115.372 124.709 -420.274 14.5671 644.298 GPRESSURE: 308350 -109.937 -203.317 -159.694 -3.4872 85.3916 73.5635 -240.041 -24.473 659.197 PRESSAVG: 308350 -3.15485 -185.656 -61.8215 -12.9855 -10.9638 164.699 -226.414 59.7616 -0.182145 GPRESSAVG: 308350 -6.05464 -190.76 -59.7743 -8.07288 -5.63286 154.445 -223.391 65.0859 2.95889 ENERGY: 308350 2752.7341 12059.1402 6322.6631 242.5082 -122461.0164 2157.5137 748.6480 0.0000 30582.6907 -67595.1184 297.8097 -67378.6804 -67388.7402 298.7647 185.2373 211.5508 462477.1789 -4.7669 -2.9095 TCL: membrane dimensions at step 57400: {16.893665041 -15.3054003218} TCL: Waters to push Up: 4435 4453 4465 4498 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9882 9918 10020 10035 10047 10062 10077 10095 10125 10200 10275 10413 10416 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15555 15804 15828 16086 16110 18949 18979 19018 19114 19117 19126 19132 19270 20485 21124 21406 22009 25804 30729 30783 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5077 5140 5200 5224 5254 5548 5554 5632 5803 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10560 10563 10584 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 15039 15057 15066 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15825 15984 16068 16083 16104 18982 19021 19030 19048 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19759 19900 19933 20683 22231 23392 24142 24250 24403 24979 25393 25423 25456 26293 26746 27346 27514 28240 30876 30882 30891 32765 34603 34726 34732 36588 36657 38218 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 57400 PRESSURE: 308400 148.076 -159.572 -142.771 -38.5746 -203.584 327.186 -155.932 66.8466 962.561 GPRESSURE: 308400 227.45 -70.5267 -79.2611 30.8517 -157.896 520.643 -177.408 -61.5532 884.229 PRESSAVG: 308400 40.7162 11.8593 -50.3701 136.463 -9.6086 71.1009 -195.665 -91.7294 -79.3938 GPRESSAVG: 308400 40.3985 13.6483 -55.4028 141.019 -8.79233 80.958 -196.85 -97.1993 -79.4943 ENERGY: 308400 2779.4334 11972.7533 6302.9943 249.7605 -122491.5549 2252.2982 728.4085 0.0000 30832.8113 -67373.0955 300.2453 -67162.5511 -67150.5051 298.9025 302.3509 317.9275 462704.8352 -16.0954 -15.9627 PRESSURE: 308450 38.4725 -97.5874 26.8986 -18.1813 -739.544 304.55 187.437 -138.585 -295.601 GPRESSURE: 308450 123.58 -95.5616 -27.6849 -31.8788 -714.577 211.319 81.2667 -107.346 -296.498 PRESSAVG: 308450 -36.0964 131.817 -58.2633 228.912 19.2571 282.998 4.80028 -98.7536 -32.1735 GPRESSAVG: 308450 -25.677 129.206 -62.9983 225.204 16.5401 278.561 3.88392 -95.0418 -37.1608 ENERGY: 308450 2867.3698 11978.9052 6313.4377 244.4959 -122487.4201 2103.1641 738.2364 0.0000 30933.5762 -67308.2348 301.2265 -67095.4496 -67088.3244 300.1275 -332.2242 -295.8319 463143.8195 -16.3376 -15.4326 TCL: membrane dimensions at step 57500: {16.9210106401 -15.3220503356} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9882 9918 10020 10035 10041 10047 10062 10077 10095 10125 10170 10275 10413 10416 10527 10662 10671 10740 10788 10797 14871 14874 14880 14889 14904 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15555 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 21124 21406 25804 30783 30834 30867 30921 30945 32792 32819 34633 34717 34744 36558 36642 36669 39217 43996 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4807 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5140 5200 5224 5254 5548 5554 5632 5803 9903 9906 9909 9936 9954 10128 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10821 10920 10977 10986 11004 14913 14931 14949 15039 15066 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16083 16104 19021 19030 19048 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19759 19900 19933 20683 22231 22462 23392 24142 24250 24403 24979 25393 25423 25456 26110 26293 27346 27514 28240 30876 30882 30891 32765 34603 34726 34732 36588 36657 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 57500 PRESSURE: 308500 -279.89 336.111 -356.743 295.687 620.123 -61.4273 -59.9478 -94.5815 -335.429 GPRESSURE: 308500 -229.878 267.015 -317.193 346.362 559.511 28.7013 -55.8466 -58.8241 -281.728 PRESSAVG: 308500 -1.9581 102.527 -124.827 134.858 -102.955 212.351 168.956 -64.4215 75.6439 GPRESSAVG: 308500 -2.91005 103.74 -117.496 122.08 -99.6506 207.724 166.664 -59.1614 76.5755 TIMING: 308500 CPU: 1626.51, 0.0284678/step Wall: 1626.51, 0.0284678/step, 1.53015 hours remaining, 87722 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 308500 2821.2422 12064.0855 6299.8891 257.3058 -122251.2264 1851.8127 716.2751 0.0000 30959.7972 -67280.8188 301.4819 -67065.7833 -67064.7526 301.1444 1.6012 15.9681 463126.8284 -9.7565 -8.6617 PRESSURE: 308550 561.544 59.8269 -117.176 -45.8507 157.61 46.2049 -109.155 445.545 260.539 GPRESSURE: 308550 532.745 75.6873 -53.8381 45.7771 214.181 -34.7745 -185.014 246.759 308.882 PRESSAVG: 308550 59.7655 237.81 -147.747 156.116 53.56 -182.17 44.6706 49.6534 -5.38696 GPRESSAVG: 308550 61.2751 225.955 -152.365 174.505 47.7886 -180.855 46.7078 33.7351 -4.39494 ENERGY: 308550 2781.3794 12053.8406 6299.4133 253.4022 -122252.3878 2132.4050 746.1959 0.0000 30761.5544 -67224.1970 299.5514 -67006.7420 -67015.4887 300.2312 326.5645 351.9357 463058.6272 35.9795 34.8896 TCL: membrane dimensions at step 57600: {16.9133447469 -15.2317935661} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9882 10035 10047 10062 10077 10095 10125 10200 10275 10413 10416 10527 10575 10662 10671 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15042 15054 15120 15132 15165 15225 15267 15300 15345 15414 15492 15555 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19711 20485 20818 21124 21406 22009 25804 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5140 5200 5224 5254 5548 5632 5803 5809 9903 9906 9909 9936 9954 10128 10188 10341 10350 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 10986 11004 14913 14931 14949 15039 15066 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15678 15825 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19759 19900 19933 20683 22231 22462 23392 24142 24250 24403 24979 25330 25423 25456 26110 26293 27346 28240 30876 30882 30897 34603 34726 34732 36588 36657 38875 39331 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 57600 PRESSURE: 308600 14.4161 276.695 974.369 -128.873 -216.188 -625.782 279.848 -183.177 -167.574 GPRESSURE: 308600 6.16776 280.776 960.725 -184.278 -282.167 -685.465 164.102 -151.768 -51.071 PRESSAVG: 308600 -0.906339 54.3148 421.389 -229.544 -69.0092 -209.559 97.0568 230.375 -18.3637 GPRESSAVG: 308600 -1.05705 78.5302 418.355 -249.781 -69.9296 -202.024 89.1109 236.091 -14.9156 ENERGY: 308600 2850.7675 11971.4605 6261.9786 256.5833 -122118.7952 1804.4792 719.0637 0.0000 30947.6252 -67306.8373 301.3633 -67090.4048 -67091.6272 299.4391 -123.1156 -109.0234 463493.3742 -29.4264 -28.6341 PRESSURE: 308650 290.299 -118.897 357.68 -323.525 -341.36 -63.8924 -267.053 -31.1015 -406.954 GPRESSURE: 308650 254.097 -33.8348 364.417 -367.593 -208.465 -85.4027 -181.155 -83.1347 -417.583 PRESSAVG: 308650 -10.756 152.617 582.333 -197.003 57.0762 -143.974 -212.902 106.167 136.185 GPRESSAVG: 308650 -19.3421 155.349 578.787 -192.63 67.0801 -150.696 -206.434 118.595 131.233 ENERGY: 308650 2795.6278 12117.2300 6289.9127 254.5839 -121918.1659 1858.2834 702.1278 0.0000 30665.4870 -67234.9133 298.6159 -67019.7774 -67016.0990 299.9473 -152.6717 -123.9837 463499.2883 60.8352 59.6571 TCL: membrane dimensions at step 57700: {16.8902503289 -15.2245809887} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9882 10035 10047 10062 10077 10095 10125 10200 10275 10413 10416 10575 10662 10671 10740 10797 14871 14880 14889 14904 14925 14928 14979 15042 15054 15120 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15804 15828 16086 16110 16242 18949 18979 19018 19114 19117 19126 19132 19270 19540 19711 20485 21124 21406 22009 25804 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5077 5140 5200 5224 5254 5548 5554 5632 5803 5809 9903 9906 9909 9936 9954 10071 10128 10188 10341 10350 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 10986 11004 14931 14949 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15825 15984 16068 16074 16083 16104 18982 19021 19030 19048 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19759 19900 20683 22231 22462 23392 24142 24250 24403 24979 25330 25423 25456 26110 26293 27346 27514 28240 28519 30792 30876 30882 30897 34603 34726 34732 36588 36657 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 57700 PRESSURE: 308700 409.854 27.4542 -40.3616 -38.5592 184.045 213.378 200.038 -65.2548 -278.828 GPRESSURE: 308700 424.24 190.855 -0.264682 -65.4925 252.604 196.062 129.781 102.623 -217.042 PRESSAVG: 308700 2.99435 -100.161 141.557 -171.634 -99.9086 24.7044 -85.3003 -54.4835 -54.3249 GPRESSAVG: 308700 9.13786 -113.638 151.488 -170.322 -108.453 27.4192 -80.6802 -52.6619 -47.2315 ENERGY: 308700 2759.1910 12206.6814 6297.8703 256.1988 -121962.7928 1846.0403 709.8050 0.0000 30712.8178 -67174.1881 299.0768 -66957.5333 -66957.9679 300.0335 105.0238 153.2672 463152.8939 -50.4130 -48.8490 PRESSURE: 308750 -25.6942 74.5175 -609.172 32.5835 -613.461 261.808 160.289 -38.0759 -29.059 GPRESSURE: 308750 27.6974 126.032 -533.116 77.8047 -701.66 185.771 70.7016 7.58264 31.4413 PRESSAVG: 308750 26.7288 -9.38011 -290.259 -88.4017 38.1303 104.521 224.862 -208.347 -49.7698 GPRESSAVG: 308750 34.3085 -3.50409 -280.335 -84.2089 39.6371 111.255 212.895 -223.636 -49.1871 ENERGY: 308750 2775.1431 12151.4742 6351.5382 240.4529 -122051.2174 1805.1062 731.4569 0.0000 30932.3997 -67063.6463 301.2151 -66844.7261 -66853.8104 300.4942 -222.7382 -214.1738 463562.1691 5.0298 8.2528 TCL: membrane dimensions at step 57800: {16.8978559051 -15.2362680178} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9882 10020 10035 10047 10062 10095 10125 10170 10275 10413 10416 10527 10575 10662 10671 10797 14871 14874 14880 14889 14904 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15804 15828 16086 16242 16260 18949 18979 19018 19114 19117 19126 19132 19270 20485 20818 21124 21406 22009 25804 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5140 5200 5224 5380 5548 5632 5803 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 10986 11004 14913 14931 14949 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16083 16104 19021 19030 19048 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19759 19900 20683 22231 23392 24142 24250 24403 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 36723 38140 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 57800 PRESSURE: 308800 698.097 -70.9671 -325.527 205.186 -58.7851 193.671 245.23 -102.321 -153.564 GPRESSURE: 308800 597.112 -53.6325 -336.508 116.427 68.3955 202.107 161.466 -55.2581 -138.924 PRESSAVG: 308800 -8.99511 -33.651 -557.879 85.8755 23.2272 122.061 198.879 -238.646 -55.9837 GPRESSAVG: 308800 -14.3775 -31.4361 -579.517 78.6587 25.7235 125.318 209.135 -236.867 -53.465 ENERGY: 308800 2764.1014 12189.4331 6305.4069 244.2235 -122271.7760 2169.2802 718.1582 0.0000 30814.9729 -67066.1998 300.0716 -66845.9989 -66857.4488 300.5445 161.9159 175.5278 462156.7067 -13.9172 -14.0397 PRESSURE: 308850 -290.968 -159.356 159.669 60.2223 381.851 -240.053 81.7506 202.07 -426.708 GPRESSURE: 308850 -261.422 -188.373 3.66238 94.9364 372.648 -239.95 140.51 276.344 -385.963 PRESSAVG: 308850 7.65603 -157.876 -186.713 83.9726 -1.01722 -49.8215 44.2302 73.9483 73.7876 GPRESSAVG: 308850 2.97318 -167.541 -179.639 91.8243 1.67863 -62.8314 50.8626 83.0751 72.1865 ENERGY: 308850 2803.9311 12214.7595 6314.9280 267.3960 -122094.7078 1801.8630 714.6617 0.0000 30866.2333 -67110.9353 300.5708 -66890.9700 -66900.2461 300.3609 -111.9415 -91.5791 462671.1445 26.8088 25.6128 TCL: membrane dimensions at step 57900: {16.8410965109 -15.1952595641} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 10020 10035 10047 10062 10077 10095 10125 10200 10275 10413 10416 10575 10662 10671 10797 14871 14874 14880 14889 14904 14928 14979 15054 15060 15120 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15768 15804 15828 16086 16242 16260 18949 18979 19018 19114 19117 19126 19132 19270 20485 20818 21124 22009 25804 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5077 5140 5200 5548 5554 5632 5803 5809 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 10986 11004 14913 14931 14949 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16083 16104 18982 19000 19021 19030 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19717 19759 19900 20659 20683 22231 22462 23392 24142 24250 24403 24979 25393 25423 25456 27346 27514 28240 28519 30876 30882 30897 34603 34726 34732 36588 36657 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 57900 PRESSURE: 308900 -259.951 182.25 -2.58691 200.408 -88.0467 -273.056 -263.094 191.102 -273.415 GPRESSURE: 308900 -179.886 133.942 -27.093 227.381 -165.149 -195.672 -233.301 146.53 -195.925 PRESSAVG: 308900 -50.1967 26.6502 109.69 151.301 -105.472 -359.959 -125.494 145.607 29.5129 GPRESSAVG: 308900 -43.3614 14.8445 108.052 156.336 -105.414 -349.292 -130.216 143.342 29.754 ENERGY: 308900 2747.7748 12058.7712 6356.7836 247.6395 -121972.3145 1808.2628 723.8473 0.0000 30765.8103 -67263.4250 299.5929 -67048.8807 -67039.1549 300.1411 -207.1376 -180.3202 463150.2654 -42.0520 -39.6740 PRESSURE: 308950 154.716 382.719 92.879 303.553 -40.2104 6.42893 13.4766 12.1991 249.373 GPRESSURE: 308950 203.226 404.673 28.6591 284.116 -85.7441 -50.4721 37.0608 -11.9862 303.356 PRESSAVG: 308950 13.7028 45.4903 -68.927 -6.27487 -18.4029 -256.479 -242.753 26.3377 1.68952 GPRESSAVG: 308950 13.3007 62.6345 -60.4336 -18.1896 -23.1569 -264.388 -242.99 33.3959 3.38289 ENERGY: 308950 2782.5413 12104.3927 6368.0901 231.5701 -122142.8157 1895.8886 705.5943 0.0000 30781.9372 -67272.8012 299.7499 -67051.3412 -67070.2650 299.9650 121.2929 140.2791 462037.3477 -1.0035 -2.1578 TCL: membrane dimensions at step 58000: {16.8334311348 -15.1321233224} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9918 10035 10047 10062 10095 10125 10170 10200 10275 10413 10416 10662 10671 10797 14871 14874 14880 14889 14904 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15633 15768 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 20818 21124 21406 22009 25804 30729 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5140 5200 5380 5434 5548 5554 5632 5803 5809 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 10986 11004 14913 14931 14949 15039 15066 15102 15177 15249 15255 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16083 16104 18982 19000 19021 19030 19060 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19624 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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 309000 2752.4367 11994.8394 6324.6056 246.2109 -122184.8454 1842.0149 736.5306 0.0000 30986.2738 -67301.9335 301.7397 -67088.1189 -67077.6545 300.8044 -72.3335 -58.3530 462217.3924 -8.2004 -9.4563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 309000 WRITING COORDINATES TO DCD FILE AT STEP 309000 WRITING COORDINATES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 309050 384.529 50.3786 -96.1999 -172.091 291.292 163.605 13.0583 -350.351 164.453 GPRESSURE: 309050 467.367 1.00364 0.300267 -103.961 258.193 125.243 83.7797 -341.625 198.291 PRESSAVG: 309050 50.6462 143.403 -119.7 -120.194 -22.1825 303.633 147.275 -386.318 2.76079 GPRESSAVG: 309050 59.403 123.778 -110.984 -103.608 -18.9763 302.889 145.292 -385.294 -3.93056 ENERGY: 309050 2757.0407 12077.2252 6302.3732 263.9926 -122246.1587 2082.6262 719.2374 0.0000 30792.2747 -67251.3887 299.8506 -67030.6274 -67049.0849 300.7264 280.0912 307.9505 461463.2541 10.4082 12.1654 TCL: membrane dimensions at step 58100: {16.8148153862 -15.1464341127} TCL: Waters to push Up: 4435 4453 4498 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9918 10020 10035 10047 10062 10095 10125 10170 10200 10275 10413 10416 10542 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15768 15804 15828 16086 16242 18949 18979 19018 19114 19117 19126 19132 19270 19711 20485 20818 21124 21406 25804 30783 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5140 5200 5548 5632 5803 5809 9903 9906 9909 9936 9954 10086 10188 10341 10350 10383 10455 10461 10464 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 10986 11004 14913 14931 14949 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16083 16104 18982 19021 19030 19060 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19624 19633 19717 19759 19900 20683 22231 22462 24142 24250 24403 24979 25393 25423 25456 26746 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 38707 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 58100 PRESSURE: 309100 -85.2317 -14.071 565.319 -166.53 -271.147 423.462 292.074 625.728 8.22038 GPRESSURE: 309100 -147.276 107.444 537.646 10.4292 -248.18 402.111 169.556 496.114 169.585 PRESSAVG: 309100 -34.8485 93.9894 131.522 -115.324 45.8413 302.004 81.9545 106.759 84.7371 GPRESSAVG: 309100 -39.0887 101.453 124.923 -125.265 48.041 300.929 75.0585 96.9201 90.4538 ENERGY: 309100 2806.3602 12074.8072 6328.7666 257.6454 -122178.7469 1860.2392 717.0724 0.0000 30755.7874 -67378.0685 299.4953 -67160.4928 -67166.9819 300.6571 -116.0526 -75.2903 461526.9610 31.9100 33.1354 PRESSURE: 309150 -279.871 279.264 511.375 -77.0002 492.348 -133.428 49.3521 389.49 698.568 GPRESSURE: 309150 -156.407 323.609 515.398 -112.254 437.704 -149.552 68.8292 390.533 661.783 PRESSAVG: 309150 -25.7801 142.795 349.572 -105.155 -47.5887 -119.719 -8.10229 307.235 -38.9702 GPRESSAVG: 309150 -28.1892 143.886 350.338 -103.284 -44.5379 -118.926 -21.2938 309.068 -42.3391 ENERGY: 309150 2786.9825 11932.3007 6303.7585 244.3582 -122428.1423 2070.5957 711.0697 0.0000 30988.9541 -67390.1228 301.7658 -67173.4050 -67177.4022 299.8300 303.6817 314.3600 461226.1758 -37.4464 -38.3554 TCL: membrane dimensions at step 58200: {16.8241867235 -15.1462858403} TCL: Waters to push Up: 4435 4453 4498 4501 4549 4561 4564 4573 4594 4660 4768 4792 4840 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10020 10035 10047 10062 10095 10125 10200 10224 10275 10332 10413 10416 10542 10575 10662 10671 10779 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19540 19711 20485 21124 21406 25804 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5062 5077 5140 5200 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10482 10551 10560 10563 10584 10596 10617 10698 10821 10920 10977 10986 11004 14913 14931 14949 15039 15066 15102 15177 15249 15255 15288 15306 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15867 15984 16068 16074 16083 16104 19030 19060 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19759 19900 20683 22231 22462 24142 24250 24403 24979 25393 25423 25456 26746 27346 27514 28240 30876 30882 34603 34726 34732 36588 36657 36723 38707 38875 39331 39532 39802 43210 43252 43678 45274 TCL: Reassign waters to push at step: 58200 PRESSURE: 309200 160.415 571.036 299.161 274.009 -363.592 130.05 117.401 295.309 -83.749 GPRESSURE: 309200 150.936 550.982 342.921 249.276 -224.586 135.007 145.528 365.723 -152.691 PRESSAVG: 309200 -39.0662 352.705 307.094 -2.16554 27.0112 -73.357 -105.328 303.127 -47.4237 GPRESSAVG: 309200 -36.7459 363.91 310.412 4.48188 21.1446 -75.4779 -99.0611 307.924 -46.8555 ENERGY: 309200 2667.0669 11981.2345 6317.1751 227.5164 -121985.2753 1826.8527 705.8997 0.0000 30797.1543 -67462.3756 299.8981 -67247.4956 -67246.2054 299.2994 -95.6420 -75.4470 461828.0278 -19.8263 -20.8189 PRESSURE: 309250 170.302 449.806 -174.771 381.061 -588.266 226.74 -166.224 -85.163 -22.1714 GPRESSURE: 309250 192.182 385.442 -244.021 440.658 -545.74 260.132 -183.505 -60.4149 -7.7866 PRESSAVG: 309250 -73.6637 357.613 128.5 194.665 -48.8344 126.462 78.8252 0.131587 -91.8236 GPRESSAVG: 309250 -73.1562 348.137 127.41 190.074 -44.196 118.142 83.6434 7.04154 -96.078 ENERGY: 309250 2788.0096 12119.3061 6307.1821 248.0744 -122064.8119 1785.6945 746.4134 0.0000 30655.5243 -67414.6075 298.5189 -67199.5437 -67201.9028 298.7332 -146.7117 -120.4482 461351.1393 -71.4406 -71.1434 TCL: membrane dimensions at step 58300: {16.8122031624 -15.0956378117} TCL: Waters to push Up: 4435 4453 4465 4498 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 10020 10035 10041 10047 10062 10095 10125 10200 10242 10275 10413 10416 10542 10662 10671 10779 10788 10797 14871 14874 14880 14889 14904 14928 14979 15054 15060 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19540 20485 20818 21124 21406 25804 30729 30783 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5062 5077 5140 5200 5224 5548 5554 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10482 10551 10560 10563 10584 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15363 15396 15420 15486 15489 15522 15525 15549 15552 15612 15615 15867 15984 16068 16074 16083 16104 18982 19030 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19759 19900 20683 22231 24142 24250 24979 25393 25423 25456 26746 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 38050 38707 38875 39331 39532 39802 43210 43252 45274 TCL: Reassign waters to push at step: 58300 PRESSURE: 309300 114.719 -464.328 -354.353 -502.261 97.872 270.403 -445.113 -78.4774 97.8794 GPRESSURE: 309300 156.638 -303.908 -412.952 -335.174 55.4447 272.294 -324.943 -84.0101 167.519 PRESSAVG: 309300 71.1175 225.94 30.8084 148.254 25.2141 197.201 13.6217 -183.586 32.3393 GPRESSAVG: 309300 72.8104 228.038 21.1216 144.795 19.5342 205.203 14.2428 -178.743 33.0629 ENERGY: 309300 2793.0963 12140.8433 6363.9973 245.7764 -121938.0288 1696.1943 725.9543 0.0000 30686.4307 -67285.7361 298.8199 -67070.4121 -67071.6530 299.5480 103.4902 126.5337 460380.2503 42.8903 41.8025 PRESSURE: 309350 253.158 -492.017 -360.847 -266.053 276.157 -40.859 -104.427 -40.0947 787.44 GPRESSURE: 309350 358.073 -494.319 -198.088 -178.67 242.591 -56.51 -28.7465 8.28961 767.363 PRESSAVG: 309350 -3.36876 -199.57 -182.348 -123.167 -28.5787 147.39 -93.7118 -36.0438 16.4044 GPRESSAVG: 309350 -5.37748 -200.029 -178.548 -118.028 -11.4556 142.119 -77.9582 -27.0045 14.4942 ENERGY: 309350 2801.6196 12129.5060 6332.6950 263.8144 -121977.5781 1881.2160 712.5860 0.0000 30724.1069 -67132.0342 299.1868 -66914.8252 -66922.6882 300.4583 438.9182 456.0092 459976.2239 -5.1810 -0.7796 TCL: membrane dimensions at step 58400: {16.8050608366 -15.0862033678} TCL: Waters to push Up: 4435 4453 4465 4498 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 10020 10035 10047 10062 10095 10125 10200 10242 10275 10413 10416 10542 10662 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15054 15060 15120 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 20485 20818 21124 21406 25804 30729 30783 30867 30921 30945 32708 32792 32819 34633 34744 36558 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4585 4591 4603 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5077 5140 5200 5224 5380 5548 5554 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10482 10551 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 15039 15066 15102 15177 15249 15255 15288 15306 15357 15363 15396 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16083 16104 18982 19030 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19717 19759 19900 19933 20683 22231 22462 24142 24250 24979 25393 25423 25456 26746 27346 28240 28519 30876 30882 34603 34726 34732 36588 36657 36723 38707 38875 39331 39532 39802 43210 43252 45274 TCL: Reassign waters to push at step: 58400 PRESSURE: 309400 -521.411 -458.031 -392.933 -178.164 -251.595 -230.274 14.7633 284.873 230.609 GPRESSURE: 309400 -389.387 -424.351 -406.1 -163.573 -242.66 -197.844 -8.40527 302.221 218.956 PRESSAVG: 309400 -112.294 -366.702 -124.556 -84.4646 -34.1918 33.3114 228.027 299.398 72.092 GPRESSAVG: 309400 -98.1625 -371.479 -118.53 -75.7567 -37.8582 46.5366 218.237 287.218 71.325 ENERGY: 309400 2827.4719 12029.7443 6359.2139 243.4027 -121933.8863 1692.0392 720.4539 0.0000 30862.3916 -67199.1687 300.5333 -66980.4078 -66989.6692 300.8440 -180.7987 -137.6970 460157.5178 -24.7980 -21.5652 PRESSURE: 309450 25.1485 120.018 -103.661 92.6606 -536.038 -298.95 42.3179 50.9795 7.82894 GPRESSURE: 309450 -1.16312 63.0821 -114.603 228.709 -461.069 -285.071 -144.14 47.6667 50.236 PRESSAVG: 309450 82.5187 -91.9819 -222.651 43.2708 60.5446 -300.724 91.6017 160.996 39.1093 GPRESSAVG: 309450 73.7748 -86.208 -230.481 33.3153 57.0847 -304.096 85.6714 156.143 47.7959 ENERGY: 309450 2778.9878 12028.5990 6327.6751 247.8425 -121976.6959 1704.9064 736.6177 0.0000 30756.5492 -67395.5182 299.5027 -67182.3848 -67169.3724 300.3487 -167.6869 -137.3319 460309.4909 60.7242 59.5518 TCL: membrane dimensions at step 58500: {16.8435629207 -15.1034255672} TCL: Waters to push Up: 4435 4453 4465 4498 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 10035 10041 10047 10062 10095 10125 10200 10275 10413 10416 10542 10662 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15054 15120 15132 15165 15225 15267 15300 15372 15414 15492 15555 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 20818 21124 22009 25804 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4585 4591 4651 4654 4738 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5380 5548 5554 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10482 10551 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 10986 11004 14913 14931 14949 15039 15066 15102 15177 15249 15255 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16083 16104 19021 19030 19048 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19759 19900 20683 22231 22462 24142 24250 24403 24979 25393 25423 25456 26293 27346 28240 28519 30792 30876 30882 34603 34726 34732 36588 36657 36723 38875 39331 39532 39802 43210 43252 45274 TCL: Reassign waters to push at step: 58500 PRESSURE: 309500 -631.317 251.898 -421.586 22.0757 162.264 -139.448 -508.903 128.896 -506.674 GPRESSURE: 309500 -504.038 157.6 -398.253 117.511 199.707 -63.7873 -554.642 27.1769 -492.194 PRESSAVG: 309500 4.01875 238.251 -122.318 65.1711 61.4816 -127.362 -106.121 226.173 -5.0839 GPRESSAVG: 309500 3.85704 239.815 -125.801 69.8253 66.7048 -119.277 -96.0371 236.683 -13.8506 TIMING: 309500 CPU: 1654.42, 0.0279319/step Wall: 1654.42, 0.0279319/step, 1.49358 hours remaining, 87708 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 309500 2767.9810 11928.7408 6370.6774 252.5659 -121932.9582 1729.0662 721.1511 0.0000 30800.8964 -67361.8794 299.9345 -67145.0995 -67147.7810 299.0743 -325.2423 -265.5083 460396.5023 20.1388 18.9037 PRESSURE: 309550 179.637 -125.092 23.0292 -360.51 213.749 -135.666 -103.048 -295.648 -207.031 GPRESSURE: 309550 143.174 -80.3658 24.9348 -419.75 229.226 -81.0469 -93.2727 -379.414 -191.824 PRESSAVG: 309550 64.1626 182.203 29.9397 -61.2268 56.5197 -129.371 -94.715 -19.4089 -50.1813 GPRESSAVG: 309550 60.4129 184.304 28.804 -66.1329 52.412 -139.089 -92.7645 -26.0447 -42.5529 ENERGY: 309550 2717.7540 12000.5274 6373.7532 264.0775 -121885.9671 1761.6564 721.1817 0.0000 30740.3618 -67306.6551 299.3450 -67088.2920 -67098.6914 299.6645 62.1187 60.1919 460510.9741 23.5003 23.4240 TCL: membrane dimensions at step 58600: {16.8426429391 -15.1013937248} TCL: Waters to push Up: 4435 4453 4498 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10041 10047 10062 10095 10125 10200 10275 10332 10413 10416 10542 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14979 15054 15120 15132 15165 15267 15300 15372 15414 15492 15555 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 20485 21124 25804 30729 30834 30867 30921 30945 32792 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5380 5548 5554 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 19021 19030 19060 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19759 19900 20683 22231 24142 24250 24514 24979 25393 25423 25456 26293 26746 27346 28240 28519 30876 30882 34726 34732 36588 36657 38875 39331 39532 39802 43210 43252 45274 TCL: Reassign waters to push at step: 58600 PRESSURE: 309600 222.182 -171.295 199.716 -194.527 250.724 -105.183 23.1268 -392.504 -390.688 GPRESSURE: 309600 151.126 -22.2798 114.118 -260.443 330.074 -7.63201 29.1576 -411.805 -370.078 PRESSAVG: 309600 -21.7782 12.3902 81.8178 -114.501 -26.7714 -2.93734 -95.1278 -244.607 -7.65546 GPRESSAVG: 309600 -15.7694 10.8068 78.3454 -110.517 -15.2584 -17.2298 -77.9211 -236.632 -15.5176 ENERGY: 309600 2788.0416 12030.5559 6380.5822 245.1890 -122127.1433 1931.9895 712.9779 0.0000 30745.9381 -67291.8691 299.3993 -67077.0818 -67072.6124 299.3167 27.4060 37.0407 460777.9854 -18.7350 -15.5151 PRESSURE: 309650 -211.297 -109.655 331.988 189.871 131.49 48.1445 126.194 -54.5591 -14.6693 GPRESSURE: 309650 -195.631 -133.951 278.942 253.867 132.318 -80.0833 59.3366 -66.1568 10.5654 PRESSAVG: 309650 41.7547 -138.288 136.885 46.0845 -29.9094 -1.46497 -82.6209 -248.686 66.1135 GPRESSAVG: 309650 36.3784 -137.144 140.441 48.9859 -35.3886 3.59452 -86.2652 -255.017 75.0806 ENERGY: 309650 2736.9786 12091.6686 6361.9783 258.6716 -121991.2887 1747.6557 703.5107 0.0000 30758.3402 -67332.4850 299.5201 -67118.5197 -67113.1501 299.3356 -31.4920 -17.5823 461659.4304 25.9863 25.3568 TCL: membrane dimensions at step 58700: {16.7973453806 -15.0647637355} TCL: Waters to push Up: 4435 4453 4498 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 10035 10041 10047 10062 10095 10125 10200 10224 10242 10275 10413 10416 10542 10662 10671 10788 10797 10968 14871 14874 14880 14889 14904 14928 14979 15054 15132 15165 15225 15267 15300 15345 15372 15492 15555 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 21124 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10482 10551 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 10986 11004 14913 14931 14949 14955 14994 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15396 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19759 19900 19933 22231 24142 24250 24514 24979 25393 25423 25456 26110 26746 27346 28240 28519 30876 30882 34726 34732 36588 36657 36723 38707 38875 39331 39532 43210 43252 45274 TCL: Reassign waters to push at step: 58700 PRESSURE: 309700 82.5303 62.4267 318.03 189.48 45.4547 -25.1119 112.516 49.9266 463.059 GPRESSURE: 309700 32.0861 172.163 233.18 177.634 130.126 92.7227 117.269 91.7968 514.062 PRESSAVG: 309700 -88.2058 -74.2463 267.648 150.508 -136.984 100.435 76.5392 109.896 61.8654 GPRESSAVG: 309700 -92.1971 -72.863 281.616 136.096 -133.701 105.198 65.0014 113.302 57.1323 ENERGY: 309700 2766.3864 12044.5884 6347.0077 249.7603 -122353.4114 2033.4092 718.3762 0.0000 30853.5205 -67340.3626 300.4470 -67124.5421 -67125.8758 299.7491 197.0148 225.4247 460943.9082 -54.4414 -56.2552 PRESSURE: 309750 -223.61 -276.452 275.44 -365.063 140.78 73.5493 -42.5693 114.641 91.4709 GPRESSURE: 309750 -113.936 -114.374 354.077 -363.231 71.1935 35.8609 -274.155 245.889 123.47 PRESSAVG: 309750 -7.40225 49.6951 192.55 9.59701 58.5812 53.1745 -47.1328 133.827 -91.8228 GPRESSAVG: 309750 -6.28307 48.4283 186.931 27.1143 62.0659 54.2031 -47.9957 145.023 -93.3394 ENERGY: 309750 2810.9378 12091.7252 6393.8191 245.0893 -121940.7177 1687.3312 731.7644 0.0000 30792.5909 -67187.4598 299.8536 -66971.9142 -66971.3713 300.4578 2.8800 26.9089 461396.8969 -13.5480 -12.5189 TCL: membrane dimensions at step 58800: {16.8095016329 -15.0533340119} TCL: Waters to push Up: 4435 4453 4465 4489 4498 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10041 10047 10062 10095 10125 10200 10242 10275 10413 10416 10542 10662 10671 10788 10797 10968 14871 14874 14880 14889 14904 14925 14928 14979 15054 15132 15165 15267 15300 15345 15372 15492 15555 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 21124 23800 25804 30729 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5062 5077 5140 5200 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 10986 11004 14913 14931 14949 14955 14994 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15396 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16083 16104 19000 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19759 19900 19933 22231 24142 24250 24514 24979 25393 25423 25456 26110 26746 27346 28240 28519 30876 30882 34726 34732 36588 36657 36723 37606 38707 38875 39331 39532 43210 43252 45274 TCL: Reassign waters to push at step: 58800 PRESSURE: 309800 -374.04 -300.865 -46.1002 -298.072 -174.266 221.335 -0.533875 102.452 -46.0627 GPRESSURE: 309800 -466.543 -124.558 1.70989 -254.615 -179.051 231.361 46.7825 73.5975 4.70329 PRESSAVG: 309800 -82.0943 -63.3124 23.8209 -88.9621 -77.2213 106.701 -100.968 90.2869 -19.0725 GPRESSAVG: 309800 -89.315 -71.9447 22.7091 -91.6711 -76.5229 109.26 -98.1351 80.4839 -20.2258 ENERGY: 309800 2843.1725 12142.5744 6311.4329 261.1690 -122417.4427 2064.9218 713.9151 0.0000 30732.6754 -67347.5816 299.2702 -67128.2544 -67139.8130 299.5731 -198.1228 -213.6304 461484.6550 -59.4627 -62.0212 PRESSURE: 309850 17.702 -69.6617 -600.145 -151.438 765.052 417.995 -267.319 -41.4078 84.9521 GPRESSURE: 309850 95.6409 -113.323 -533.347 -120.933 728.507 281.856 -387.11 -154.475 121.5 PRESSAVG: 309850 45.1218 -9.94433 -202.397 -91.7742 10.0375 305.271 -1.25966 -56.5504 10.482 GPRESSAVG: 309850 40.9329 5.81997 -193.972 -94.5442 5.66727 298.079 1.25339 -50.0123 20.1677 ENERGY: 309850 2797.0882 12121.6789 6345.4851 253.8241 -122254.7809 2022.4478 737.7456 0.0000 30759.9796 -67216.5314 299.5361 -67002.5279 -66995.9906 299.8944 289.2353 315.2159 461578.8119 21.8804 22.2560 TCL: membrane dimensions at step 58900: {16.8401627945 -15.0848686487} TCL: Waters to push Up: 4435 4453 4498 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5836 5905 6031 6055 6061 9849 9882 9918 10035 10041 10047 10062 10095 10125 10200 10242 10275 10332 10413 10416 10542 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 20485 21124 23800 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5062 5077 5140 5200 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10482 10560 10563 10584 10596 10617 10698 10821 10920 10977 10986 11004 14913 14931 14949 14955 14994 15039 15066 15087 15093 15102 15177 15249 15255 15282 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19633 19717 19759 19900 19933 22231 24142 24250 24514 24979 25393 25423 25456 26110 26746 27346 28240 28519 30876 30882 34726 34732 36588 36657 37606 38707 38875 39331 39532 39802 43210 43252 45274 TCL: Reassign waters to push at step: 58900 PRESSURE: 309900 274.268 -44.8364 -421.144 243.758 6.24872 -67.7781 52.7847 -310.349 -110.32 GPRESSURE: 309900 255.796 -55.8868 -517.182 252.982 62.6999 37.1519 -61.7809 -334.956 -57.1592 PRESSAVG: 309900 -65.4977 -163.262 -410.28 -55.5096 -42.0722 223.118 -6.13877 -143.618 21.935 GPRESSAVG: 309900 -58.0755 -169.026 -412.913 -43.189 -33.4315 225.754 -14.2843 -150.31 11.5029 ENERGY: 309900 2748.4691 12005.0941 6316.9028 252.6102 -121975.0745 1801.1782 719.9496 0.0000 30850.3718 -67280.4987 300.4163 -67065.2181 -67061.2238 299.8219 56.7321 87.1122 461803.8218 -28.5450 -26.6681 PRESSURE: 309950 807.536 -10.5872 57.6082 297.478 255.966 -319.363 152.88 -83.3043 -241.675 GPRESSURE: 309950 775.327 -114.573 21.2349 305.786 289.653 -260.049 316.964 -112.763 -193.583 PRESSAVG: 309950 95.3179 -91.2038 -342.317 286.238 15.2491 -77.1651 4.88412 -63.5129 -44.1067 GPRESSAVG: 309950 90.9788 -94.1776 -339.014 289.914 17.0783 -74.5376 16.9875 -60.9682 -35.1452 ENERGY: 309950 2794.0742 12060.5025 6321.7349 257.8191 -121886.9759 1677.2138 719.7685 0.0000 30802.0799 -67253.7831 299.9460 -67036.8458 -67040.7792 299.9481 273.9425 290.4658 461357.3306 22.1534 24.3040 TCL: membrane dimensions at step 59000: {16.8535538145 -15.0457495309} TCL: Waters to push Up: 4435 4453 4465 4498 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5836 5905 6031 6055 6061 9849 9882 9918 10035 10041 10047 10062 10077 10095 10125 10200 10224 10242 10275 10413 10416 10542 10662 10671 10788 10797 10968 14871 14874 14880 14889 14904 14928 14979 15036 15054 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19501 20278 20485 21124 23800 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4741 4777 4819 4855 4897 4909 4966 5002 5062 5077 5140 5200 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10821 10920 10977 10986 11004 14913 14931 14949 14955 14994 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19633 19717 19759 19900 19933 22231 24142 24250 24979 25393 25423 25456 26746 27346 28240 28519 30876 30882 34726 34732 36588 36657 36723 38050 38875 39331 39532 43210 43252 45274 TCL: Reassign waters to push at step: 59000 WRITING COORDINATES TO DCD FILE AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 310000 496.264 123.814 613.649 99.3717 653.646 -35.0096 -30.383 325.211 -273.092 GPRESSURE: 310000 463.02 152.184 640.456 104.837 705.775 -111.235 36.6923 257.093 -207.68 PRESSAVG: 310000 -65.5809 3.70509 281.873 165.674 52.757 -187.037 -24.9643 123.076 67.0385 GPRESSAVG: 310000 -62.5907 12.171 274.109 154.656 53.0409 -198.401 -33.4055 134.423 61.3232 TIMING: 310000 CPU: 1668.42, 0.0280034/step Wall: 1668.42, 0.0280034/step, 1.49351 hours remaining, 87988 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310000 2778.6921 11822.5205 6315.3989 278.4282 -121984.1656 1825.2309 721.2917 0.0000 30877.5241 -67365.0791 300.6807 -67152.4976 -67142.2552 299.8210 292.2725 320.3719 461947.5182 18.0716 17.2578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 PRESSURE: 310050 84.7214 -185.873 426.707 -247.947 -218.618 -15.4844 -358.177 -264.006 -206.728 GPRESSURE: 310050 69.1963 -69.6564 414.12 -155.334 -56.5965 -84.3771 -224.383 -228.724 -227.644 PRESSAVG: 310050 99.8257 143.157 660.279 73.2827 42.0352 12.5292 -80.655 74.73 -26.1518 GPRESSAVG: 310050 92.8258 140.864 677.794 78.8996 50.4008 19.9903 -71.8251 71.228 -22.9295 ENERGY: 310050 2786.9578 11979.2836 6328.1954 253.3355 -122080.2621 1909.7720 714.9113 0.0000 30729.2158 -67378.5907 299.2365 -67162.4023 -67167.4335 299.7484 -113.5417 -71.6813 461757.7122 38.5697 40.0991 TCL: membrane dimensions at step 59100: {16.816028755 -15.0573096596} TCL: Waters to push Up: 4435 4453 4465 4498 4501 4549 4561 4564 4573 4594 4660 4768 4792 4840 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10041 10047 10062 10095 10125 10200 10224 10275 10413 10416 10542 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14979 15036 15054 15120 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 20278 20485 21124 21406 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4777 4819 4855 4897 4909 4921 4966 5002 5062 5077 5140 5200 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 10986 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15276 15288 15306 15357 15363 15420 15438 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19633 19717 19759 19900 22231 24142 24250 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 43210 43252 45274 TCL: Reassign waters to push at step: 59100 PRESSURE: 310100 -310.217 -39.0395 6.65103 -182.123 58.3568 451.179 -129.827 -15.5969 320.877 GPRESSURE: 310100 -257.676 -85.688 -4.68721 -211.745 27.2882 304.687 -160.294 -9.87496 319.339 PRESSAVG: 310100 -22.5008 61.7491 300.957 -51.1432 -34.3213 431.323 -206.532 54.2651 77.5415 GPRESSAVG: 310100 -16.8916 51.922 284.546 -48.4424 -37.0136 427.89 -213.732 54.4826 69.1095 ENERGY: 310100 2783.3974 11881.9752 6381.9181 260.6882 -121985.6809 1831.4713 701.2279 0.0000 30641.3985 -67503.6042 298.3814 -67289.8699 -67288.7193 298.9480 23.0057 29.6505 462329.6620 6.9065 5.0681 PRESSURE: 310150 -588.659 585.836 -297.226 21.787 -137.55 410.298 132.352 -206.046 262.796 GPRESSURE: 310150 -587.476 564.004 -159.722 -79.4659 -13.3556 344.694 166.853 -56.8128 243.518 PRESSAVG: 310150 -20.8173 309.841 -51.9913 -72.1682 13.8767 464.74 109.232 -101.644 -38.4153 GPRESSAVG: 310150 -31.0058 320.205 -39.4731 -75.762 15.6027 464.275 104.223 -116.287 -35.0534 ENERGY: 310150 2760.6206 11874.0693 6351.1531 223.4631 -122106.8942 1970.1846 745.3708 0.0000 30599.8269 -67582.2058 297.9765 -67372.6784 -67358.8760 298.8522 -154.4708 -119.1047 461976.9977 -15.1186 -16.8188 TCL: membrane dimensions at step 59200: {16.8057540458 -15.0350064597} TCL: Waters to push Up: 4435 4453 4465 4498 4501 4549 4561 4564 4573 4594 4660 4768 4792 4840 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10224 10242 10275 10413 10416 10542 10662 10671 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 14979 15054 15120 15132 15165 15225 15267 15300 15345 15372 15414 15492 15555 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 21124 25804 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4738 4777 4819 4855 4897 4909 4921 4966 5002 5062 5077 5140 5200 5224 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15984 16068 16074 16077 16083 16104 19021 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19633 19717 19900 22231 24142 24250 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36723 38140 38875 39331 39532 43210 43252 45274 TCL: Reassign waters to push at step: 59200 PRESSURE: 310200 84.8788 -98.24 -143.904 -306.593 -467.348 -64.992 247.158 -44.7313 565.749 GPRESSURE: 310200 48.3387 105.416 -90.691 -329.655 -349.298 -148.378 283.724 16.6378 637.46 PRESSAVG: 310200 -70.0615 238.375 -244.077 -249.764 -18.9829 267.918 219.366 -46.3571 -10.6292 GPRESSAVG: 310200 -71.2867 236.831 -251.106 -246.965 -22.2398 268.716 226.142 -43.5859 -13.6449 ENERGY: 310200 2782.0866 11889.6786 6328.0527 235.5298 -121994.0840 1927.9935 707.3736 0.0000 30556.9366 -67566.4326 297.5589 -67353.1252 -67358.1638 297.6109 61.0931 112.1667 461887.2382 -33.2246 -35.7238 PRESSURE: 310250 185.56 86.0449 -9.17692 441.698 -534.995 151.288 42.7597 550.4 679.804 GPRESSURE: 310250 185.023 91.4446 -7.90319 379.895 -485.893 53.5772 9.77998 524.607 673.07 PRESSAVG: 310250 93.4912 -160.213 -18.0163 -17.205 -78.7432 -56.9589 118.821 206.226 -24.0965 GPRESSAVG: 310250 95.597 -154.173 -9.67673 -18.8161 -77.2507 -63.1875 111.902 217.36 -26.9055 ENERGY: 310250 2793.5335 11968.7904 6290.3305 247.5588 -122109.6147 1882.8350 728.6435 0.0000 30555.5028 -67642.4202 297.5449 -67426.3966 -67439.4460 298.1036 110.1230 124.0668 462287.2411 -3.1162 -2.8531 TCL: membrane dimensions at step 59300: {16.7985774371 -15.0414063412} TCL: Waters to push Up: 4435 4453 4465 4498 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 10035 10047 10062 10077 10095 10125 10200 10242 10275 10413 10416 10542 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14967 14979 15054 15132 15165 15225 15267 15300 15345 15372 15492 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 21124 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4738 4741 4777 4855 4897 4909 4921 4960 4966 5002 5062 5077 5140 5200 5224 5395 5548 5632 5803 5809 9855 9903 9906 9909 9936 9954 10128 10188 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 10986 11004 14913 14931 14949 14955 14994 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16077 16083 16104 19021 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19633 19717 19900 20683 22231 24142 24250 24979 25393 25423 25456 26110 27346 27514 28240 28519 30876 30882 30897 34726 34732 36588 36657 38140 38875 39331 39532 39796 43210 43252 43678 45274 TCL: Reassign waters to push at step: 59300 PRESSURE: 310300 204.043 -213.162 279.296 94.0674 559.009 -196.762 351.7 49.6612 -365.952 GPRESSURE: 310300 228.224 -280.912 347.531 267.923 506.392 -177.123 247.965 -66.4915 -276.806 PRESSAVG: 310300 61.3343 -196.393 70.1564 185.666 -31.3385 -96.2677 92.3126 248.553 -12.2561 GPRESSAVG: 310300 65.1304 -208.994 61.6087 187.528 -30.4242 -90.4756 98.3081 247.936 -13.5804 ENERGY: 310300 2715.5427 11846.4750 6340.8425 279.4455 -122104.8799 1913.0479 732.7695 0.0000 30548.3838 -67728.3731 297.4756 -67517.2805 -67512.7116 298.0151 132.3667 152.6032 462234.3122 5.9132 7.0419 PRESSURE: 310350 -804.903 104.012 353.921 8.13774 -7.19761 505.86 382.838 169.251 119.047 GPRESSURE: 310350 -712.584 46.3028 270.517 248.167 118.405 489.145 478.508 309.539 33.362 PRESSAVG: 310350 49.7749 15.872 103.301 115.768 55.2543 82.936 156.642 8.98711 7.61663 GPRESSAVG: 310350 44.5528 18.252 103.156 121.935 58.9681 91.7284 157.375 -3.08777 10.1424 ENERGY: 310350 2819.5097 11820.4499 6354.7418 239.2179 -122112.5356 1860.7552 731.3210 0.0000 30628.5339 -67658.0062 298.2561 -67443.1575 -67454.5808 297.9951 -231.0181 -186.9391 461945.6902 37.5486 37.8878 TCL: membrane dimensions at step 59400: {16.8042161866 -15.0320130827} TCL: Waters to push Up: 4435 4453 4465 4498 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5233 5284 5422 5470 5533 5539 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 10035 10047 10062 10077 10095 10125 10200 10224 10242 10275 10332 10413 10416 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14979 15054 15120 15132 15165 15225 15267 15300 15372 15492 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19315 20278 20485 21124 25804 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4738 4741 4777 4819 4855 4897 4909 4921 4960 4966 5062 5077 5140 5200 5224 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10128 10188 10350 10383 10455 10461 10464 10482 10551 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15678 15984 16068 16077 16083 16104 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19624 19633 19717 19900 22231 24142 24250 24979 25393 25423 25456 26110 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36723 36744 38140 38875 39331 39532 43210 43252 43678 45274 TCL: Reassign waters to push at step: 59400 PRESSURE: 310400 -464.381 512.573 115.765 254.3 291.083 407.8 153.2 -280.26 -228.746 GPRESSURE: 310400 -422.947 381.594 94.9861 355.275 316.078 483.965 91.622 -144.653 -199.398 PRESSAVG: 310400 -15.0649 161.142 82.3278 -65.3971 49.5993 368.959 72.6853 -175.466 -5.60953 GPRESSAVG: 310400 -16.3023 170.498 81.4397 -71.0124 53.2679 357.273 73.313 -159.358 -2.27418 ENERGY: 310400 2763.6198 11911.5186 6376.4910 263.6992 -121991.6702 1631.0776 740.6555 0.0000 30632.5997 -67672.0088 298.2957 -67456.0536 -67468.0925 297.8336 -134.0145 -102.0890 462565.8075 9.6416 11.5638 PRESSURE: 310450 313.177 204.09 574.851 112.967 636.884 284.213 512.808 -166.615 -121.664 GPRESSURE: 310450 354.027 189.822 525.882 50.3626 721.654 276.649 446.691 -261.727 -163.546 PRESSAVG: 310450 151.217 157.163 158.944 -25.3636 -41.9779 481.621 145.234 -114.896 -32.7197 GPRESSAVG: 310450 152.154 156.371 156.448 -31.991 -43.4761 498.356 138.499 -118.997 -30.0882 ENERGY: 310450 2726.8586 11936.6125 6357.5316 277.5307 -122240.4387 2110.1866 727.9864 0.0000 30562.5390 -67541.1933 297.6134 -67325.1372 -67337.0081 298.1932 276.1322 304.0448 461036.5597 25.5065 26.1965 TCL: membrane dimensions at step 59500: {16.8194873411 -15.0231231543} TCL: Waters to push Up: 4435 4453 4465 4489 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 10035 10047 10062 10077 10095 10125 10200 10242 10275 10332 10413 10416 10527 10542 10662 10671 10716 10788 10797 14871 14874 14880 14889 14904 14925 14928 14967 14979 15054 15120 15132 15165 15225 15267 15300 15372 15492 15555 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 20278 20485 21124 21406 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4777 4819 4855 4897 4909 4921 4966 5002 5062 5077 5140 5200 5224 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10128 10188 10350 10383 10455 10461 10464 10482 10551 10560 10563 10584 10596 10617 10698 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 18982 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19633 19717 19759 19900 19933 20683 22231 24142 24250 24979 25393 25423 25456 26110 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36723 38140 38875 39331 39532 43210 43252 43678 45274 TCL: Reassign waters to push at step: 59500 PRESSURE: 310500 106.826 150.435 -140.801 301.919 5.36568 -60.9861 -209.199 -67.078 278.842 GPRESSURE: 310500 125.639 219.959 -194.592 332.08 -2.61818 -91.5282 -101.487 60.7688 394.956 PRESSAVG: 310500 -77.5514 -44.1786 -192.553 -20.9827 41.5052 20.327 -208.639 -195.195 28.3711 GPRESSAVG: 310500 -68.1199 -50.8564 -201.435 -18.4065 40.0824 1.22528 -207.94 -195.722 19.9482 TIMING: 310500 CPU: 1682.32, 0.0277983/step Wall: 1682.32, 0.0277983/step, 1.47871 hours remaining, 87694 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310500 2733.4784 11810.1353 6387.6407 246.7035 -121915.4949 1748.5759 740.4471 0.0000 30847.7789 -67400.7352 300.3911 -67191.4768 -67178.2098 298.5500 130.3445 172.6591 461512.8492 -2.5584 -2.6965 PRESSURE: 310550 8.04537 93.7321 69.2882 228.339 302.302 -126.484 -20.2137 -27.5358 292.595 GPRESSURE: 310550 151.036 -8.05062 64.4713 256.894 277.718 -82.2121 -58.7435 -24.2303 240.97 PRESSAVG: 310550 58.4477 -28.047 -148.343 116.592 -32.0894 -26.5851 -227.413 58.4616 39.3048 GPRESSAVG: 310550 52.4212 -25.7586 -126.902 129.668 -28.899 -15.6482 -225.135 60.8894 40.0733 ENERGY: 310550 2762.5689 12068.1293 6351.3937 248.7275 -122185.2322 2016.1611 735.2278 0.0000 30672.6639 -67330.3600 298.6858 -67110.0285 -67133.7560 300.0318 200.9809 223.2411 460876.4247 21.8877 21.1985 TCL: membrane dimensions at step 59600: {16.8568690745 -15.0320068333} TCL: Waters to push Up: 4435 4453 4465 4489 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10170 10200 10275 10413 10542 10662 10671 10740 10788 10797 14871 14874 14880 14889 14904 14928 14979 15036 15054 15132 15165 15225 15267 15300 15372 15492 15768 15804 15828 16086 16260 18949 18979 19015 19018 19051 19114 19117 19126 19132 19186 19270 19501 20278 21124 21406 25804 30834 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4777 4819 4855 4897 4909 4921 4966 5002 5062 5077 5140 5200 5548 5632 5803 5809 9903 9906 9909 9936 9954 10128 10188 10350 10383 10455 10461 10464 10482 10551 10560 10563 10584 10590 10596 10617 10698 10920 10977 10986 11004 14913 14931 14949 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16077 16083 16104 18982 19000 19021 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19633 19717 19759 19771 19900 19933 20683 22231 24142 24250 24979 25393 25423 25456 26110 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 59600 PRESSURE: 310600 61.3092 421.305 -491.153 406.288 -160.515 36.4898 -264.64 53.1622 -20.3263 GPRESSURE: 310600 -10.1073 143.16 -432.808 304.598 -150.825 184.665 -138.003 -43.2026 105.702 PRESSAVG: 310600 -84.9529 7.86779 23.7992 93.9068 -1.56516 -76.8567 73.2953 42.8195 -18.7286 GPRESSAVG: 310600 -78.3459 9.73708 12.7582 90.2386 -1.6929 -90.7534 75.3795 41.1014 -14.5667 ENERGY: 310600 2748.2332 12001.0998 6382.6800 249.0806 -122098.2613 1793.1209 733.4869 0.0000 30848.4094 -67342.1505 300.3972 -67127.1080 -67126.2299 300.1849 -39.8441 -18.4102 461079.7410 -35.0822 -31.5352 PRESSURE: 310650 -105.116 -80.9338 112.796 -58.4583 4.75558 333.55 150.327 -42.143 -219.978 GPRESSURE: 310650 -168.435 -50.9888 132.133 -179.023 -18.3569 358.252 254.021 -132.264 -73.702 PRESSAVG: 310650 23.8309 260.448 -82.8439 226.124 -38.5012 65.5387 47.7537 -145.892 -54.0811 GPRESSAVG: 310650 10.9566 259.332 -78.4562 217.345 -30.1476 86.9437 43.8293 -138.468 -46.8993 ENERGY: 310650 2752.7843 12079.3332 6410.4440 251.4476 -122110.7113 1928.7460 716.8675 0.0000 30693.0139 -67278.0746 298.8840 -67059.2991 -67076.2198 299.7114 -106.7794 -86.8312 462192.7127 -22.9171 -22.0301 TCL: membrane dimensions at step 59700: {16.828939268 -15.061501471} TCL: Waters to push Up: 4435 4453 4465 4489 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4915 5284 5422 5470 5533 5611 5737 5827 5905 6031 6055 9849 9882 9918 10035 10047 10062 10077 10095 10125 10170 10200 10275 10413 10416 10662 10671 10740 10788 10797 14871 14874 14880 14889 14904 14928 14979 15054 15132 15165 15225 15267 15300 15372 15492 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 21124 21406 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4819 4855 4897 4909 4921 4966 5002 5062 5068 5140 5200 5380 5548 5554 5632 5803 5809 9903 9906 9909 9936 9954 10086 10128 10188 10215 10350 10383 10455 10461 10464 10509 10551 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 14913 14931 14949 14955 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16077 16083 16104 18982 19000 19030 19060 19147 19150 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19633 19717 19759 19771 19900 19933 20683 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36723 38140 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 59700 PRESSURE: 310700 318.857 236.545 231.281 303.719 610.308 172.616 -76.0468 4.39893 391.834 GPRESSURE: 310700 330.918 221.796 245.83 250.434 643.155 115.927 -126.256 56.8256 358.113 PRESSAVG: 310700 48.3539 61.9051 46.5469 118.283 98.9417 223.44 -70.8167 -82.3796 61.6763 GPRESSAVG: 310700 59.0424 82.2636 31.8047 117.597 92.1908 211.632 -66.239 -100.327 56.317 ENERGY: 310700 2772.0099 12005.7560 6312.1936 267.1725 -122195.1021 1990.0807 724.0905 0.0000 30965.9175 -67157.8815 301.5415 -66938.7453 -66954.9083 299.9394 440.3331 444.0618 462264.8972 69.6573 69.1834 PRESSURE: 310750 -304.728 201.606 241.472 188.084 55.9905 39.3476 -224.605 -39.0634 75.795 GPRESSURE: 310750 -252.605 136.255 188.571 73.4111 145.83 63.3204 -134.439 -83.9257 -9.49159 PRESSAVG: 310750 50.5934 132.866 175.817 156.819 -38.0081 153.918 -175.378 52.6009 -131.642 GPRESSAVG: 310750 46.2459 121.995 190.55 169.552 -33.0344 164.343 -191.741 60.3396 -130.955 ENERGY: 310750 2827.8343 12091.6177 6298.2731 265.9538 -122109.9898 1902.9802 713.5183 0.0000 30826.1082 -67183.7043 300.1800 -66963.9608 -66978.3011 300.2546 -57.6475 -38.7557 462684.5491 -39.6857 -39.2477 TCL: membrane dimensions at step 59800: {16.8369068828 -15.0627775041} TCL: Waters to push Up: 4435 4453 4465 4489 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 10035 10047 10062 10077 10095 10125 10200 10242 10275 10413 10416 10575 10671 10740 10788 10797 14871 14874 14880 14889 14904 14928 14979 15054 15132 15165 15225 15267 15300 15372 15492 15555 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19525 20485 20818 21124 21406 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4819 4855 4897 4909 4921 4966 5062 5077 5140 5200 5224 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10086 10128 10188 10350 10383 10455 10464 10551 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16077 16083 16104 18982 19021 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19759 19900 19933 21421 22231 24142 24250 24979 25393 25423 25456 26110 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36723 38140 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 59800 PRESSURE: 310800 -452.614 50.7499 83.6439 94.3181 -287.783 -71.5575 -281.704 13.0055 703.389 GPRESSURE: 310800 -405.006 119.874 29.1704 32.5334 -333.525 -117.792 -297.062 75.3471 758.229 PRESSAVG: 310800 24.6125 -43.1502 67.8133 0.331693 -72.2545 -3.80331 -325.157 30.8475 6.81598 GPRESSAVG: 310800 24.1839 -44.6205 72.1174 -8.35505 -74.7989 -12.4641 -319.199 41.5538 13.255 ENERGY: 310800 2781.1257 12052.6775 6355.7410 241.5868 -122249.8611 1990.4579 745.5418 0.0000 30912.6496 -67170.0808 301.0228 -66956.4227 -66947.2593 300.0691 -12.3361 6.5658 462697.5443 -13.6087 -12.4533 PRESSURE: 310850 -266.596 -179.223 230.353 3.43638 -148.931 -254.099 73.9392 -183.885 43.9822 GPRESSURE: 310850 -219.456 -201.256 243.015 -43.6783 -98.9212 -207.069 195.396 -174.618 35.0101 PRESSAVG: 310850 -97.6437 -48.7982 141.014 97.4019 19.9622 -123.054 -179.49 -21.9594 -54.8244 GPRESSAVG: 310850 -96.9229 -39.0225 132.361 95.9211 22.2217 -104.006 -182.48 -30.5117 -56.7541 ENERGY: 310850 2802.1055 12004.2032 6385.4678 256.4145 -122206.4611 1903.0616 738.3591 0.0000 30864.1548 -67252.6946 300.5505 -67037.5974 -67033.1214 300.4120 -123.8483 -94.4557 462163.1402 -44.1686 -43.8184 TCL: membrane dimensions at step 59900: {16.8692560271 -15.0673847094} TCL: Waters to push Up: 4435 4453 4465 4489 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5284 5422 5470 5533 5539 5611 5737 5800 5827 5905 6031 6055 9849 9882 10035 10047 10062 10077 10095 10125 10200 10275 10332 10413 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14979 15042 15054 15132 15165 15225 15267 15300 15345 15372 15492 15555 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19501 20485 20818 21124 21406 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36669 39217 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4777 4855 4897 4909 4921 4939 4966 5062 5077 5140 5200 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16077 16083 16104 19000 19021 19030 19060 19147 19150 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19633 19717 19759 19771 19900 19933 21421 22231 24142 24250 24979 25393 25423 25456 26110 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36723 38140 38707 38875 39331 39532 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 59900 PRESSURE: 310900 -81.3729 -435.678 -459.866 -187.393 307.99 -120.716 -29.6285 -1.73555 -581.45 GPRESSURE: 310900 -71.2314 -399.305 -514.853 -250.236 319.679 -170.887 93.774 92.394 -516.906 PRESSAVG: 310900 70.5161 -165.276 -192.012 43.7743 67.6021 -139.285 -4.77764 -4.41277 78.2803 GPRESSAVG: 310900 72.5687 -175.135 -190.667 53.3326 65.509 -150.455 1.36618 -7.0467 69.2836 ENERGY: 310900 2795.9120 11993.7528 6347.3097 252.5306 -122262.4926 1991.6047 727.3115 0.0000 30937.7478 -67216.3235 301.2672 -67000.7171 -66999.0590 299.5173 -118.2775 -89.4861 461989.2685 72.1328 69.1204 PRESSURE: 310950 238.59 202.175 -531.994 358.125 146.817 -392.869 28.9653 -160.077 -167.23 GPRESSURE: 310950 208.591 185.134 -607.046 400.382 235.584 -404.69 139.914 -168.72 -109.282 PRESSAVG: 310950 71.3118 -86.2578 -406.61 115.287 23.1901 -137.806 178.155 5.01934 24.2944 GPRESSAVG: 310950 68.43 -82.8142 -416.25 119.028 26.6114 -136.458 185.929 13.5258 26.7996 ENERGY: 310950 2714.0041 12033.8962 6301.2474 252.9936 -122238.9732 1969.8287 709.7740 0.0000 31035.2889 -67221.9401 302.2170 -67008.4804 -66995.2548 300.2079 72.7255 111.6310 461651.2647 39.5988 40.6137 TCL: membrane dimensions at step 60000: {16.8809327874 -15.0367629607} TCL: Waters to push Up: 4435 4453 4465 4489 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4846 4900 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 9849 9882 10035 10047 10062 10077 10095 10125 10200 10242 10275 10413 10542 10575 10662 10671 10740 10788 10797 14871 14874 14880 14889 14928 14979 15054 15132 15165 15225 15267 15300 15372 15492 15555 15804 15828 16086 18949 18952 18979 19015 19018 19114 19117 19126 19132 20485 21124 21406 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4651 4654 4738 4777 4855 4897 4909 4921 4966 5062 5068 5077 5140 5200 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10086 10128 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10977 14913 14931 14949 14955 15039 15045 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16077 16083 16104 19000 19030 19060 19147 19150 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19759 19771 19900 22231 24142 24250 24979 25393 25423 25456 26110 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36723 38140 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 60000 WRITING COORDINATES TO DCD FILE AT STEP 311000 WRITING COORDINATES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311000 384.067 81.1784 -742.446 19.7345 567.997 -254.378 -378.404 -0.195344 591.355 GPRESSURE: 311000 395.268 62.0814 -779.29 35.4093 682.416 -166.448 -313.654 -87.6068 560.268 PRESSAVG: 311000 14.0614 48.808 -698.683 52.6499 70.6193 -206.169 -225.053 31.3905 -113.739 GPRESSAVG: 311000 25.5274 48.1869 -693.291 57.5663 69.078 -205.313 -230.686 28.2175 -118.148 TIMING: 311000 CPU: 1696.33, 0.0280253/step Wall: 1696.33, 0.0280253/step, 1.4869 hours remaining, 87985 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 311000 2779.6378 12098.1094 6297.9777 266.6465 -122144.7486 2088.1978 705.1224 0.0000 30733.0137 -67176.0434 299.2735 -66957.5607 -66965.5403 300.5436 514.4730 545.9838 461310.3833 -9.6861 -7.8475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 311000 PRESSURE: 311050 -214.644 167.611 47.5147 -160.236 -387.145 128.64 139.113 195.094 -132.61 GPRESSURE: 311050 -336.712 271.657 53.7882 -15.3705 -362.167 129.569 36.8353 82.8482 2.25598 PRESSAVG: 311050 71.9025 189.287 -207.544 -1.18607 -61.0898 -90.3472 -21.5822 50.6892 17.9665 GPRESSAVG: 311050 63.1909 180.442 -213.288 -0.942343 -61.4528 -97.5512 -14.8031 57.1294 24.0255 ENERGY: 311050 2760.2235 12105.3670 6325.4837 236.5857 -121933.7828 1862.5082 745.1847 0.0000 30731.0807 -67167.3492 299.2547 -66951.8819 -66948.6636 300.8412 -244.7995 -232.2075 462117.4539 9.5931 8.5879 TCL: membrane dimensions at step 60100: {16.8633612451 -15.037274995} TCL: Waters to push Up: 4435 4453 4465 4489 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 10035 10047 10062 10077 10095 10125 10200 10242 10275 10413 10416 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14967 14979 15054 15132 15165 15225 15267 15300 15492 15768 15804 15828 16086 18949 18952 18979 19015 19018 19114 19117 19126 19132 19186 19270 20485 21124 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4777 4855 4897 4909 4921 4960 4966 5062 5068 5077 5140 5200 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10086 10128 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10977 10986 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16077 16083 16104 19000 19030 19060 19147 19150 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19759 19771 19900 19933 20683 22231 24142 24250 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 38140 38707 38875 39331 39532 39802 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 60100 PRESSURE: 311100 170.079 -162.142 13.5846 -143.076 -405.106 25.8594 -240.649 -51.1026 103.605 GPRESSURE: 311100 224.064 62.2701 43.9724 -209.935 -361.167 -17.0789 -161.495 37.6833 96.5251 PRESSAVG: 311100 -36.6168 14.4979 101.325 -191.864 -50.8965 -52.5228 -14.694 -81.776 41.6666 GPRESSAVG: 311100 -23.3503 30.5213 101.947 -193.397 -54.4996 -40.0643 -19.4361 -88.0823 29.7686 ENERGY: 311100 2739.7440 12008.7341 6258.2975 267.6424 -121913.3089 1788.7084 735.3835 0.0000 30809.5828 -67305.2162 300.0191 -67092.4040 -67077.8534 299.8686 -43.8072 -13.5259 462439.0103 -15.2822 -16.0271 PRESSURE: 311150 43.4977 -258.13 -28.7806 92.9944 -460.544 360.009 -251.145 -163.727 188.001 GPRESSURE: 311150 70.5983 -299.193 102.219 155.033 -432.53 358.632 -200.396 -41.6265 205.448 PRESSAVG: 311150 106.104 -369.633 187.138 -128.77 -54.6464 141.497 -38.5661 -172.746 -80.31 GPRESSAVG: 311150 94.8372 -385.567 190.558 -134.089 -46.5495 128.208 -42.9058 -160.347 -74.3062 ENERGY: 311150 2857.8255 11931.9743 6355.5969 262.7480 -122031.0241 1773.7463 737.3175 0.0000 30906.6421 -67205.1734 300.9643 -66986.9822 -66995.8237 300.0210 -76.3483 -52.1613 462453.9738 -9.6174 -8.6728 TCL: membrane dimensions at step 60200: {16.8606673011 -15.0352220329} TCL: Waters to push Up: 4435 4453 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4915 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10242 10275 10413 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14967 14979 15054 15132 15165 15225 15267 15300 15492 15768 15804 15828 16086 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19540 20485 21088 21124 23656 25804 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4651 4654 4681 4738 4777 4855 4897 4909 4921 4939 4960 4966 5062 5068 5077 5140 5200 5224 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16077 16083 16104 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19759 19771 19900 19933 20659 20683 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36723 38140 38875 39331 39532 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 60200 PRESSURE: 311200 -81.2942 -209.367 -254.712 -266.891 203.685 34.7833 -289.789 -237.709 -34.7896 GPRESSURE: 311200 3.40503 -125.454 -348.084 -298.998 211.306 -20.3716 -242.725 -189.075 -64.6825 PRESSAVG: 311200 57.9576 -81.4475 -55.755 102.187 -21.2068 174.058 -224.354 -287.817 18.5931 GPRESSAVG: 311200 57.9624 -73.882 -73.9027 98.411 -29.2474 186.247 -216.41 -301.028 19.7144 ENERGY: 311200 2755.3358 12005.2791 6400.9042 265.4019 -121943.1621 1776.5954 726.6244 0.0000 30793.4169 -67219.6045 299.8617 -67006.5331 -66996.3592 300.7498 29.2002 50.0096 462177.6095 18.4480 16.1432 PRESSURE: 311250 -164.429 178.79 -540.906 -46.2491 101.483 -138.053 -343.096 3.59339 -507.239 GPRESSURE: 311250 -148.007 110.706 -457.92 7.0874 81.6647 -139.151 -270.405 108.74 -482.232 PRESSAVG: 311250 14.1689 170.074 -328.001 28.1732 49.408 -139.821 -253.196 -138.652 11.5407 GPRESSAVG: 311250 19.011 157.398 -316.163 40.5481 48.6915 -136.195 -256.928 -136.442 7.8168 ENERGY: 311250 2840.4941 11924.2940 6339.0292 265.1895 -122158.5409 2087.6177 745.6047 0.0000 30828.4115 -67127.9002 300.2025 -66914.3058 -66908.4906 300.8995 -190.0618 -182.8581 462316.2957 25.0392 25.1731 TCL: membrane dimensions at step 60300: {16.8523661441 -15.0413739707} TCL: Waters to push Up: 4435 4453 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10242 10275 10413 10542 10671 10788 10797 14871 14874 14880 14889 14904 14928 14979 15054 15132 15165 15225 15267 15300 15492 15768 15804 15828 16086 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19315 20278 20485 20818 21088 21124 21406 23656 25804 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4591 4651 4654 4681 4738 4777 4855 4897 4909 4921 4939 4960 4966 5002 5062 5140 5200 5224 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10128 10188 10215 10248 10350 10383 10455 10461 10464 10551 10560 10563 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 18982 19000 19030 19060 19147 19177 19234 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19759 19771 19900 19933 21421 22231 24142 24250 24979 25393 25423 25456 26110 26293 26746 27346 27514 28519 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 60300 PRESSURE: 311300 78.9933 160.517 122.5 -139.848 152.283 226.977 237.641 353.458 307.361 GPRESSURE: 311300 130.297 79.834 134.021 -192.987 274.89 217.814 241.82 226.094 219.134 PRESSAVG: 311300 -83.3555 80.0862 -301.933 -186.013 100.785 -193.932 -120.05 -97.9526 41.1636 GPRESSAVG: 311300 -83.5308 83.2746 -304.916 -204.719 102.224 -194.566 -125.093 -102.89 35.872 ENERGY: 311300 2788.1475 12192.1431 6313.4261 245.6091 -122118.9032 1910.9247 750.0362 0.0000 30829.6608 -67088.9557 300.2146 -66872.6179 -66877.2388 301.6026 179.5457 208.1068 462462.9205 19.5312 18.1883 PRESSURE: 311350 -11.8463 -60.5751 318.808 -206.773 -307.951 3.186 313.205 138.416 -90.0308 GPRESSURE: 311350 94.0236 -48.3999 306.085 -168.982 -277.12 -101.613 264.735 206.525 -115.296 PRESSAVG: 311350 99.3977 -56.377 143.269 -320.514 -60.9394 -102.873 217.804 82.3762 13.1828 GPRESSAVG: 311350 98.1533 -52.3716 145.914 -316.333 -62.4125 -101.735 211.802 88.0008 19.0089 ENERGY: 311350 2816.0710 12020.2789 6339.6327 267.1668 -121995.9010 1896.3115 735.6796 0.0000 30800.3614 -67120.3992 299.9293 -66902.2259 -66912.1114 300.7479 -136.6093 -99.4641 462568.2316 17.2137 18.2499 LDB: TIME 1716.45 LOAD: AVG 2.58688 MAX 2.75089 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691246 LDB: TIME 1716.46 LOAD: AVG 2.58688 MAX 2.63571 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.691246 TCL: membrane dimensions at step 60400: {16.8790166983 -15.0500347801} TCL: Waters to push Up: 4435 4453 4549 4561 4564 4573 4594 4660 4669 4726 4768 4792 4840 4915 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10170 10200 10242 10275 10413 10416 10542 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14967 14979 15054 15132 15165 15225 15267 15300 15372 15492 15768 15804 15828 16086 16242 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 20485 21088 21124 21406 23656 25804 30729 30867 30921 30945 32792 32819 34633 34744 36558 36669 39217 43996 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4651 4654 4681 4738 4777 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10596 10617 10698 10722 10821 10977 10986 14913 14931 14949 14955 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 18982 19000 19030 19060 19147 19177 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19759 19771 19900 19933 21421 22231 24142 24250 24979 25393 25423 25456 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 60400 PRESSURE: 311400 337.457 61.3113 324.237 102.334 78.7862 -19.5294 250.037 -135.441 259.065 GPRESSURE: 311400 233.236 131.797 128.581 46.7449 146.213 155.749 290.203 -63.3632 327.281 PRESSAVG: 311400 -29.173 195.026 67.0835 154.336 26.5123 -40.9846 64.4034 -20.8534 64.8987 GPRESSAVG: 311400 -29.7038 187.492 65.5348 166.67 35.4728 -42.2315 80.3079 -14.1017 64.1561 ENERGY: 311400 2720.8638 11898.8299 6401.9642 265.9721 -122148.9083 2111.5091 732.4010 0.0000 31040.6497 -66976.7184 302.2692 -66762.8504 -66758.8953 301.4060 225.1030 235.5767 462387.9626 20.7460 23.3083 PRESSURE: 311450 -407.065 385.225 161.44 559.152 257.64 399.375 -7.012 183.652 189.409 GPRESSURE: 311450 -423.836 401.516 126.759 477.086 258.435 403.481 -169.001 131.517 293.923 PRESSAVG: 311450 68.5361 122.399 159.522 251.548 46.9907 108.489 3.0875 -112.119 6.74249 GPRESSAVG: 311450 68.2593 135.474 149.646 239.059 46.373 112.891 -0.578944 -123.771 6.60109 ENERGY: 311450 2768.3633 12073.8001 6449.9745 257.8151 -122132.7899 1987.3371 745.7074 0.0000 30833.4015 -67016.3908 300.2510 -66798.4396 -66807.0236 301.5948 13.3281 42.8408 463429.4209 40.7564 40.4111 TCL: membrane dimensions at step 60500: {16.863863899 -15.0799092209} TCL: Waters to push Up: 4435 4453 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 10035 10047 10062 10077 10095 10125 10170 10200 10242 10275 10413 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 14979 15054 15132 15165 15225 15267 15300 15372 15492 15768 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 20818 21124 21406 23656 25804 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4591 4651 4654 4681 4855 4897 4909 4921 4960 4966 5062 5068 5077 5140 5200 5224 5380 5548 5554 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10722 10977 14913 14931 14949 14955 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 19000 19030 19060 19147 19150 19177 19234 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19759 19771 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 60500 PRESSURE: 311500 123.605 189.044 -371.162 226.542 72.9636 -141.5 -461.487 -328.146 182.84 GPRESSURE: 311500 139.86 152.843 -423.134 238.298 102.534 -94.6232 -422.67 -317.879 180.657 PRESSAVG: 311500 63.4245 -40.6384 -274.811 92.7538 -29.4605 44.754 -412.308 -134.835 26.1604 GPRESSAVG: 311500 73.2023 -56.0159 -260.577 109.095 -39.8862 32.9766 -407.176 -131.629 24.6964 TIMING: 311500 CPU: 1710.32, 0.0279856/step Wall: 1710.32, 0.0279856/step, 1.4809 hours remaining, 87690 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 311500 2765.6997 12089.7643 6443.6938 236.6324 -122150.0748 2077.2403 718.4282 0.0000 30764.0555 -67054.5605 299.5758 -66836.7203 -66842.7365 300.7315 126.4698 141.0168 462969.4428 20.0415 19.3375 PRESSURE: 311550 -319.51 86.893 -238.414 19.5457 46.8316 -234.207 -208.209 -179.265 68.6467 GPRESSURE: 311550 -340.113 11.0911 -290.952 29.9088 72.9228 -44.8338 -327.878 -201.412 167.174 PRESSAVG: 311550 -49.0702 58.4638 -82.615 38.8676 9.77819 -176.535 -87.0548 -257.992 101.255 GPRESSAVG: 311550 -53.5657 59.2898 -85.0853 23.7726 18.3153 -168.975 -96.6777 -255.883 97.7358 ENERGY: 311550 2767.4991 12255.7542 6345.5671 260.9936 -122019.1649 1883.3759 755.7606 0.0000 30629.9616 -67120.2529 298.2700 -66900.0408 -66915.0739 299.9617 -68.0105 -33.3387 463555.1124 20.6543 20.8285 TCL: membrane dimensions at step 60600: {16.8824570018 -15.0666743269} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6037 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10242 10275 10413 10542 10575 10662 10671 10797 14871 14874 14880 14889 14904 14928 15054 15132 15165 15225 15267 15300 15372 15492 15768 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 20485 20818 21088 21124 21406 25804 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4522 4585 4591 4651 4654 4741 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5380 5434 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10596 10617 10698 10977 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19150 19177 19183 19234 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19759 19771 19900 19933 20659 21421 22231 24142 24250 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43210 43252 43678 45274 TCL: Reassign waters to push at step: 60600 PRESSURE: 311600 9.11993 403.7 -86.3466 375.343 328.31 -463.487 -45.5925 -104.909 267.276 GPRESSURE: 311600 101.464 262.367 -2.99169 379.017 340.545 -587.87 -69.654 -4.22397 327.82 PRESSAVG: 311600 71.1763 6.69148 -154.913 -35.3441 37.039 -269.436 -160.544 -82.6411 2.85123 GPRESSAVG: 311600 74.4227 14.3193 -149.931 -35.1193 33.9701 -271.48 -163.807 -79.827 6.25823 ENERGY: 311600 2764.1319 11908.0960 6393.3312 264.0132 -122096.0042 2138.7311 724.0544 0.0000 30855.5066 -67048.1398 300.4663 -66834.8853 -66826.8309 300.2649 201.5689 256.6094 463111.5632 37.0221 38.2170 PRESSURE: 311650 -396.076 168.48 69.1914 232.381 -667.609 -68.9155 -13.6021 55.7424 -218.59 GPRESSURE: 311650 -390.029 194.453 32.7283 312.326 -611.942 -92.1458 -78.8262 54.1272 -215.194 PRESSAVG: 311650 -17.3037 110.156 73.9263 152.257 44.3066 -307.487 68.4186 29.5243 51.6376 GPRESSAVG: 311650 -21.6877 116.359 72.6456 152.51 46.2141 -303.103 71.18 26.0647 53.0166 ENERGY: 311650 2775.0266 12028.6277 6369.2280 251.6153 -121862.9287 1737.7936 755.7397 0.0000 30857.0082 -67087.8896 300.4809 -66871.0208 -66874.5647 299.6175 -427.4249 -405.7216 463914.9192 26.2135 25.8476 TCL: membrane dimensions at step 60700: {16.9055398237 -15.0935003981} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4669 4768 4792 4840 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6037 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10242 10275 10332 10413 10542 10575 10662 10671 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 15054 15132 15165 15225 15267 15300 15372 15492 15768 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19501 20485 21124 21406 22009 25804 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4462 4528 4585 4651 4654 4681 4741 4777 4807 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10128 10188 10215 10248 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10977 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19150 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19759 19771 19900 22231 22462 24142 24250 24403 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 43678 45274 TCL: Reassign waters to push at step: 60700 PRESSURE: 311700 -56.2496 393.522 80.0383 405.12 -126.328 196.554 -113.939 -343.668 -18.7465 GPRESSURE: 311700 -66.2193 365.618 165.794 353.259 -81.5464 498.43 -71.0678 -386.877 25.6636 PRESSAVG: 311700 -28.4699 41.3007 205.016 74.0289 21.27 141.879 49.7421 -59.8943 5.27378 GPRESSAVG: 311700 -15.5683 34.332 193.881 81.9448 13.6475 137.473 52.148 -60.3914 5.29273 ENERGY: 311700 2709.5061 12031.7443 6407.3858 231.4665 -122101.8056 2019.7790 738.5030 0.0000 30720.7168 -67242.7040 299.1537 -67030.7062 -67015.2576 299.5669 -67.1081 -40.7007 463368.6651 -0.6420 1.1239 PRESSURE: 311750 -262.263 296.914 -235.685 103.299 -63.9273 457.931 -195.12 -157.759 42.8707 GPRESSURE: 311750 -337.06 351.616 -215.883 32.3583 10.5231 383.945 -188.577 -174.579 108.513 PRESSAVG: 311750 -80.5331 273.93 33.2701 167.235 66.4824 486.549 -71.7075 -132.624 -46.1256 GPRESSAVG: 311750 -90.779 276.561 36.7015 164.179 68.2195 486.898 -64.4579 -134.571 -37.3076 ENERGY: 311750 2776.8604 12030.3416 6364.2117 252.3519 -122216.6591 1933.4655 768.3000 0.0000 30888.9457 -67202.1824 300.7919 -66983.3543 -66997.7380 299.9691 -94.4398 -72.6745 463396.1476 -20.0588 -19.9557 TCL: membrane dimensions at step 60800: {16.8997465477 -15.0928001665} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5284 5422 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10224 10242 10275 10332 10413 10542 10575 10671 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 15054 15132 15165 15225 15267 15300 15372 15492 15768 15804 15828 16086 16242 18949 18979 19015 19018 19051 19114 19117 19126 19132 19270 19501 20278 20485 21124 21406 22009 25804 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4651 4654 4777 4807 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5380 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10821 10920 10977 14913 14931 14949 14955 14973 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15396 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 19021 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19771 19900 22231 24142 24250 24403 24979 25393 25423 25456 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 38140 38218 38707 38875 39331 39532 43210 43252 43678 45274 TCL: Reassign waters to push at step: 60800 PRESSURE: 311800 -250.215 303.508 -278.936 81.1588 -58.4706 416.061 186.461 66.2488 623.493 GPRESSURE: 311800 -191.842 311.133 -445.041 37.5542 -52.1874 423.796 247.301 -74.0812 629.098 PRESSAVG: 311800 -8.56486 249.293 -327.561 16.0053 56.0026 543.965 -37.8784 4.56505 3.88919 GPRESSAVG: 311800 -5.47523 237.051 -332.784 18.2537 61.4593 543.582 -42.6218 -1.61012 -1.4895 ENERGY: 311800 2825.7065 12034.2001 6388.9601 245.3476 -122050.8586 2044.1739 714.3716 0.0000 30561.1708 -67236.9280 297.6001 -67023.4441 -67022.0368 299.0829 104.9357 128.3562 463859.3255 17.1090 18.1649 PRESSURE: 311850 -392.737 361.834 -295.827 356.808 -97.9045 -160.341 124.194 66.7796 12.5066 GPRESSURE: 311850 -467.87 465.649 -403.303 268.624 29.8926 26.3048 214.628 20.0518 -7.9219 PRESSAVG: 311850 -47.108 46.037 -404.257 -83.4506 17.1061 -94.3431 101.285 -107.987 123.453 GPRESSAVG: 311850 -45.2108 56.2393 -397.863 -84.0895 18.5258 -89.6925 93.8438 -93.435 119.001 ENERGY: 311850 2782.0361 11921.4340 6385.0826 251.9770 -122022.1231 1928.5790 729.3405 0.0000 30739.3288 -67284.3451 299.3350 -67065.9898 -67082.1126 299.4271 -159.3781 -148.6331 464258.7267 31.1503 30.7720 TCL: membrane dimensions at step 60900: {16.9134166575 -15.1347198638} TCL: Waters to push Up: 4435 4453 4465 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4915 5083 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10170 10200 10224 10242 10275 10332 10413 10542 10575 10662 10671 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 15054 15132 15165 15225 15267 15300 15345 15372 15492 15768 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19501 19540 20278 20485 21124 21406 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4522 4585 4651 4654 4819 4855 4897 4909 4921 4966 5002 5062 5068 5077 5140 5200 5224 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14931 14949 14955 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 19021 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19759 19771 19900 20659 21421 22231 24142 24250 24403 24979 25393 25423 25456 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 43678 45274 TCL: Reassign waters to push at step: 60900 PRESSURE: 311900 -454.2 -59.2724 -250.91 53.1038 214.167 -449.893 -26.0293 -49.0316 -101.335 GPRESSURE: 311900 -367.471 -34.1732 -217.235 20.5202 213.103 -451.572 -0.950446 -81.8656 -135.889 PRESSAVG: 311900 -105.689 22.0182 -202.672 88.9633 13.3452 -239.194 145.926 130.407 85.562 GPRESSAVG: 311900 -107.668 19.7545 -193.398 92.1558 10.865 -233.24 144.473 119.508 89.0318 ENERGY: 311900 2767.6471 11908.1936 6369.5400 251.9098 -122082.8869 2047.4823 725.8082 0.0000 30846.4045 -67165.9014 300.3777 -66952.4110 -66952.6783 298.6175 -113.7893 -96.7523 464622.3482 -2.2606 -2.5904 PRESSURE: 311950 342.839 -219.495 466.091 -134.985 110.93 26.9798 64.8393 286.762 -247.739 GPRESSURE: 311950 351.201 -117.741 477.871 -195.149 156.67 -9.34232 -65.772 225.807 -146.544 PRESSAVG: 311950 -68.8076 -126.961 267.078 20.5028 153.303 -162.778 120.014 184.412 -1.32412 GPRESSAVG: 311950 -61.0114 -125.318 254.753 17.4099 143.868 -169.061 114.866 184.097 2.12648 ENERGY: 311950 2723.8763 12091.0707 6343.2557 262.0387 -121930.7106 1837.4231 737.3261 0.0000 31018.5445 -66917.1755 302.0539 -66700.3586 -66711.2036 301.0513 68.6767 120.4426 464153.8068 27.7237 28.3276 TCL: membrane dimensions at step 61000: {16.9358353807 -15.1840040445} TCL: Waters to push Up: 4435 4453 4549 4561 4564 4573 4594 4636 4660 4669 4768 4792 4840 4900 4915 5083 5284 5422 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10224 10242 10275 10413 10527 10542 10575 10662 10671 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15132 15165 15225 15267 15300 15345 15372 15555 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19501 19540 20485 21124 22009 23656 23800 25804 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4591 4603 4651 4654 4855 4897 4909 4921 4966 5002 5062 5068 5077 5140 5200 5380 5434 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14931 14949 14955 15039 15066 15087 15102 15177 15249 15288 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19759 19771 19900 21421 22231 24142 24250 24979 25393 25423 25456 26293 27346 27514 28519 30876 30882 34726 34732 36588 36657 38140 38218 38875 39331 39532 40021 43210 43252 43678 TCL: Reassign waters to push at step: 61000 WRITING COORDINATES TO DCD FILE AT STEP 312000 WRITING COORDINATES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 312000 38.4117 100.902 653.192 26.9236 -94.4785 291.36 -23.6028 98.5088 -110.904 GPRESSURE: 312000 117.948 124.622 560.045 -40.6607 -31.4998 193.975 -76.7691 237.911 -156.446 PRESSAVG: 312000 64.8091 198.596 431.52 172.617 -20.6489 -58.5802 -146.847 -29.4707 -2.81012 GPRESSAVG: 312000 54.6259 197.344 425.751 176.462 -14.4593 -72.3653 -134.514 -21.797 1.8166 TIMING: 312000 CPU: 1724.22, 0.027791/step Wall: 1724.22, 0.027791/step, 1.46675 hours remaining, 87981 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 312000 2726.9657 11988.1908 6371.8400 253.1300 -121537.7580 1924.2364 719.3153 0.0000 30636.7787 -66917.3010 298.3364 -66700.7367 -66704.9225 299.2432 -55.6569 -23.3327 464363.1704 13.7833 13.9944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 312000 PRESSURE: 312050 147.341 331.741 -101.03 510.234 186.914 203.235 -371.052 -262.164 -14.9143 GPRESSURE: 312050 216.882 305.068 -129.022 591.736 317.046 187.679 -375.78 -205.53 -103.529 PRESSAVG: 312050 19.0202 104.732 156.79 156.652 16.7146 405.401 -342.091 51.0817 -91.8704 GPRESSAVG: 312050 22.3007 94.8869 164.98 157.95 14.8399 414.915 -345.124 54.4155 -98.084 ENERGY: 312050 2792.5001 12005.9588 6368.0101 230.5958 -122138.9112 2059.2730 747.1330 0.0000 30981.1307 -66954.3097 301.6896 -66740.3229 -66731.5105 300.5248 106.4468 143.4664 464858.9679 -18.7118 -20.3145 TCL: membrane dimensions at step 61100: {16.9499524852 -15.1782984702} TCL: Waters to push Up: 4435 4453 4465 4549 4564 4573 4594 4636 4660 4669 4768 4792 4840 4900 4915 5083 5233 5284 5422 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10224 10242 10275 10413 10416 10542 10575 10662 10671 10779 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15132 15165 15225 15267 15300 15372 15555 15768 15804 15828 16086 18949 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19501 19540 20485 21124 21406 22009 25804 30867 30921 30945 32792 32819 34633 34744 36558 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4585 4591 4651 4654 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10821 10977 14913 14931 14949 14955 14973 15039 15066 15087 15102 15177 15249 15255 15276 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 19021 19030 19060 19147 19150 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19771 19900 20659 21421 22231 24142 24250 24979 25393 25423 25456 27346 27514 28240 28519 30792 30876 30882 34603 34726 34732 36588 36657 38140 38218 38875 39331 39532 40021 43252 43678 TCL: Reassign waters to push at step: 61100 PRESSURE: 312100 -745.895 -129.721 -13.2763 180.319 -477.222 288.142 208.409 155.516 -146.02 GPRESSURE: 312100 -844.877 -167.946 1.74781 196.88 -461.026 194.247 291.111 311.944 -7.14551 PRESSAVG: 312100 -84.4451 54.2956 -193.729 290.666 -117.032 271.898 -180.674 -33.4332 -44.5736 GPRESSAVG: 312100 -87.597 53.8916 -196.756 291.42 -113.96 267.892 -182.013 -36.3901 -40.9812 ENERGY: 312100 2830.8703 12004.5673 6375.7478 257.0901 -121877.8424 1937.1310 738.0122 0.0000 30821.3587 -66913.0652 300.1338 -66695.9906 -66700.9381 300.5100 -456.3792 -437.6828 465016.1246 -82.0169 -80.8459 PRESSURE: 312150 88.1336 214.869 -470.146 513.174 408.893 340.381 -28.4347 779.864 -351.075 GPRESSURE: 312150 198.275 168.983 -490.164 495.123 398.172 419.844 88.5455 713.761 -393.827 PRESSAVG: 312150 6.48209 54.9655 -309.783 375.447 89.6659 147.867 26.2761 314.469 24.46 GPRESSAVG: 312150 10.707 66.7583 -310.354 365.195 81.6433 152.231 23.9636 316.23 30.945 ENERGY: 312150 2828.1511 12122.3429 6337.6418 245.9701 -122089.9078 2143.2814 715.4745 0.0000 30837.5967 -66859.4492 300.2919 -66642.6512 -66644.5006 301.8537 48.6505 67.5400 464153.0483 40.2027 41.0985 TCL: membrane dimensions at step 61200: {16.9149069101 -15.2106981371} TCL: Waters to push Up: 4435 4453 4465 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9918 10035 10047 10062 10077 10095 10125 10170 10200 10242 10275 10413 10527 10542 10662 10671 10779 10788 10797 14871 14874 14880 14889 14904 14925 14928 15042 15054 15132 15165 15267 15300 15372 15555 15804 15828 16086 18949 18979 19018 19114 19117 19126 19132 19270 19300 19501 19540 20278 20485 21124 21406 23656 25804 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4585 4591 4651 4654 4819 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5077 5140 5200 5224 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10821 14913 14931 14949 14955 14973 15039 15066 15087 15102 15177 15249 15255 15288 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15984 16068 16074 16077 16083 16104 19021 19030 19060 19147 19150 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19759 19771 19900 20659 21421 22231 24142 24250 24979 25393 25423 25456 26293 27346 27514 28240 28519 30792 30876 30882 34603 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 43678 TCL: Reassign waters to push at step: 61200 PRESSURE: 312200 -6.02995 29.469 52.8137 326.534 720.724 -319.267 250.95 371.092 456.651 GPRESSURE: 312200 -11.3982 -4.42085 66.2281 375.227 702.838 -264.097 177.727 258.104 570.103 PRESSAVG: 312200 -42.1884 -71.567 -75.7367 221.541 32.3464 -431.513 298.807 221.112 -32.4525 GPRESSAVG: 312200 -40.5191 -76.8611 -79.0891 229.753 27.1506 -433.94 300.017 209.96 -32.3103 ENERGY: 312200 2732.5299 12095.7947 6308.7034 245.4372 -122091.5324 2124.9099 751.0919 0.0000 30924.4876 -66908.5779 301.1380 -66690.8983 -66696.6722 302.0959 390.4485 420.5143 462740.1614 -14.0982 -15.2263 PRESSURE: 312250 -147.855 -69.338 207.567 238.791 161.307 -449.206 142.426 -55.3518 -46.2778 GPRESSURE: 312250 -91.3307 -342.822 163.09 247.162 189.299 -526.427 189.242 -32.5626 -65.7095 PRESSAVG: 312250 66.5009 -220.483 60.3249 125.145 -14.8088 -470.432 94.0612 44.3208 136.024 GPRESSAVG: 312250 67.3506 -219.758 68.3415 118.246 -11.6434 -468.25 94.1721 42.7985 126.541 ENERGY: 312250 2772.6175 12105.3985 6383.8735 234.7751 -121987.7291 1880.9467 734.7287 0.0000 30940.0540 -66935.3351 301.2896 -66723.9186 -66709.6888 301.9926 -10.9420 10.7528 462814.0206 62.5720 60.7494 TCL: membrane dimensions at step 61300: {16.8934623376 -15.2197186964} TCL: Waters to push Up: 4435 4453 4465 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9918 10035 10047 10062 10077 10095 10125 10170 10200 10224 10242 10275 10413 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 15042 15054 15132 15165 15267 15300 15345 15372 15492 15555 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19540 20278 20485 20818 21124 21406 23656 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 43975 47077 47149 TCL: Waters to push Down: 4444 4585 4591 4651 4654 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5380 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10215 10341 10350 10383 10455 10461 10464 10551 10560 10563 10596 10698 10977 14913 14931 14949 14955 15039 15066 15087 15102 15177 15249 15255 15288 15306 15357 15363 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 16104 18982 19000 19021 19030 19060 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19771 19900 21421 22231 24142 24250 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 34603 34726 34732 36588 36657 38140 38218 38707 38875 39331 39532 40021 43210 43252 43678 TCL: Reassign waters to push at step: 61300 PRESSURE: 312300 -65.2427 177.283 149.262 44.7351 -232.181 -395.081 196.154 -376.95 -390.036 GPRESSURE: 312300 -150.521 231.146 82.5644 7.52901 -130.393 -308.914 353.184 -263.01 -338.005 PRESSAVG: 312300 -3.36822 -59.6156 115.633 56.7282 -11.2076 -223.857 60.1863 -46.4183 -21.3726 GPRESSAVG: 312300 -11.2537 -59.2834 115.263 63.9577 -10.3606 -232.444 70.6094 -30.9591 -22.3625 ENERGY: 312300 2776.7062 12051.4834 6339.4333 255.1260 -121772.8554 1745.3874 734.3403 0.0000 30976.5524 -66893.8264 301.6450 -66675.6987 -66684.7102 301.8152 -229.1534 -206.3064 463256.9513 -11.9828 -14.6589 PRESSURE: 312350 -123.088 85.166 -126.35 -95.7354 -37.4238 132.525 -73.615 120.609 -154.299 GPRESSURE: 312350 -270.733 81.1285 -115.371 -38.102 -48.9903 -19.2938 -242.638 166.493 72.356 PRESSAVG: 312350 103.346 118.681 -114.487 -95.4187 -21.1122 -23.2247 10.1277 -12.4657 45.7864 GPRESSAVG: 312350 94.9386 120.266 -111.985 -94.6492 -24.8031 -17.1732 11.1536 -10.2031 50.208 ENERGY: 312350 2791.7012 11969.8630 6405.7963 240.9494 -121753.9201 1838.3749 745.8528 0.0000 30890.8768 -66870.5058 300.8107 -66658.3214 -66644.1233 300.7651 -104.9368 -82.4558 462421.0287 42.6734 40.1145 TCL: membrane dimensions at step 61400: {16.9085561831 -15.1712445197} TCL: Waters to push Up: 4435 4453 4465 4549 4564 4573 4594 4660 4768 4792 4840 4900 4915 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9918 10035 10047 10062 10077 10095 10125 10170 10200 10242 10275 10332 10413 10527 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 15054 15132 15165 15267 15300 15372 15555 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19540 20278 20485 21124 21406 23800 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4585 4651 4654 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5380 5434 5548 5803 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10509 10545 10551 10560 10563 10596 10617 10698 10920 10977 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19519 19531 19537 19633 19717 19759 19771 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 43678 TCL: Reassign waters to push at step: 61400 PRESSURE: 312400 -220.609 146.454 -249.197 72.2027 -315.671 344.379 -315.194 79.9965 450.69 GPRESSURE: 312400 -180.484 158.687 -189.793 -49.0769 -287.502 481.291 -321.427 94.0315 438.219 PRESSAVG: 312400 -2.90693 243.966 -194.65 127.472 1.03441 402.132 -166.099 204.413 13.4091 GPRESSAVG: 312400 -6.53191 247.355 -198.277 119.739 0.888053 407.452 -168.8 197.977 14.5404 ENERGY: 312400 2834.4423 12111.8219 6354.9621 261.3502 -121911.8037 1865.4806 698.0942 0.0000 30925.0690 -66860.5833 301.1437 -66643.5033 -66648.3615 300.7830 -28.5299 -9.9225 462381.0795 3.8455 2.9655 PRESSURE: 312450 772.428 13.8278 -136.09 276.717 486.405 289.17 -116.603 162.731 343.696 GPRESSURE: 312450 809.536 -8.08578 -202.033 284.697 442.378 268.275 -64.2331 61.8476 386.604 PRESSAVG: 312450 -81.5357 96.188 -124.59 166.906 30.6581 239.582 -163.439 20.4197 3.76623 GPRESSAVG: 312450 -73.0543 84.7963 -117.378 176.286 23.8993 232.457 -170.668 23.6629 -2.11382 ENERGY: 312450 2783.5517 12161.2192 6341.7545 251.0008 -122377.6015 2221.7929 709.4114 0.0000 30998.1431 -66910.7279 301.8553 -66693.8815 -66696.4021 301.1642 534.1762 546.1726 461974.6946 -15.7038 -17.0896 TCL: membrane dimensions at step 61500: {16.8936183014 -15.2009220158} TCL: Waters to push Up: 4435 4453 4465 4549 4564 4573 4594 4660 4768 4792 4840 4900 4915 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10077 10095 10125 10170 10200 10242 10275 10413 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14928 15054 15132 15165 15267 15300 15345 15372 15555 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 20278 20485 21124 21406 22009 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4585 4591 4651 4654 4819 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5140 5200 5548 5803 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10545 10560 10563 10584 10596 10617 10698 10920 10977 14913 14931 14949 14955 15039 15066 15087 15093 15177 15249 15255 15288 15306 15357 15363 15396 15420 15486 15489 15522 15525 15549 15552 15612 15615 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19165 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19531 19537 19633 19717 19771 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 36744 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 61500 PRESSURE: 312500 -177.947 -324.331 -17.7223 93.0589 -12.9126 -34.0436 130.533 -29.5856 -110.835 GPRESSURE: 312500 -108.023 -285.084 -73.1895 123.815 13.4346 13.8429 262.593 28.3789 -110.739 PRESSAVG: 312500 29.4297 -194.766 -28.7242 187.1 84.0072 109.064 67.2776 18.1192 -164.079 GPRESSAVG: 312500 25.6349 -188.597 -28.3257 183.002 87.5164 122.052 66.5712 18.3573 -159.594 TIMING: 312500 CPU: 1738.1, 0.0277523/step Wall: 1738.1, 0.0277523/step, 1.46085 hours remaining, 87725 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 312500 2835.4587 12091.3619 6349.4034 239.2642 -121917.6175 1945.4767 734.5214 0.0000 30990.1935 -66731.9377 301.7779 -66514.5950 -66517.1217 302.1543 -100.5649 -68.4427 462258.4460 -16.8808 -15.4808 PRESSURE: 312550 -96.0955 -105.476 -173.963 -7.10158 141.584 94.1395 -343.124 355.45 195.141 GPRESSURE: 312550 -170.795 -102.786 -176.471 37.222 277.25 60.7169 -213.127 292.46 174.506 PRESSAVG: 312550 -35.1164 -79.6346 62.2455 191.615 11.6075 -48.2923 70.1544 181.701 140.953 GPRESSAVG: 312550 -33.7865 -83.7466 46.1957 193.185 8.6703 -49.9926 77.2266 179.855 142.53 ENERGY: 312550 2827.3508 12107.3764 6347.7496 257.2330 -121959.1984 1845.0011 718.1969 0.0000 31105.7987 -66750.4920 302.9036 -66531.3610 -66537.6600 302.2568 80.2099 93.6537 462039.8941 39.1481 39.1378 TCL: membrane dimensions at step 61600: {16.8655605334 -15.232358826} TCL: Waters to push Up: 4435 4453 4465 4564 4573 4594 4660 4768 4792 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10077 10095 10125 10200 10242 10275 10413 10416 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15132 15165 15267 15300 15345 15372 15555 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20278 20485 20863 21124 21406 23656 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 43975 47077 47149 TCL: Waters to push Down: 4444 4585 4651 4654 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5140 5200 5380 5548 5803 5809 9855 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10560 10563 10584 10596 10617 10698 10920 10977 10986 14913 14931 14949 14955 15039 15066 15087 15093 15177 15249 15255 15288 15306 15357 15396 15420 15486 15489 15522 15525 15549 15552 15612 15615 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19177 19183 19234 19267 19276 19291 19333 19357 19411 19477 19531 19537 19633 19717 19771 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 27346 27514 28519 30876 30882 34726 34732 36588 36657 36744 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 61600 PRESSURE: 312600 -382.104 -413.333 48.3255 -657.199 606.289 146.817 -269.875 117.311 -327.872 GPRESSURE: 312600 -254.258 -362.646 31.9165 -619.861 531.805 237.715 -96.5012 140.39 -271.326 PRESSAVG: 312600 58.7344 -70.6678 173.156 -169.085 -59.8574 72.1797 -37.5038 182.867 2.01835 GPRESSAVG: 312600 69.4855 -70.1924 176.69 -170.018 -59.6026 61.5821 -33.2879 187.083 -2.44344 ENERGY: 312600 2743.6158 12076.1188 6362.5132 243.0420 -121899.6805 1905.7082 705.5651 0.0000 31002.8611 -66860.2563 301.9012 -66643.4295 -66641.3170 302.1005 -34.5626 2.0738 463056.5011 0.2985 2.4798 PRESSURE: 312650 174.873 209.033 292.941 -234.969 -31.2445 229.476 317.194 27.2241 -43.7819 GPRESSURE: 312650 275.665 200.215 239.687 -417.537 12.3865 374.995 130.258 40.5977 -104.425 PRESSAVG: 312650 -47.5258 -179.781 5.23499 -553.904 5.4206 131.082 -100.911 25.6493 -62.1976 GPRESSAVG: 312650 -51.8317 -178.831 6.44716 -553.534 2.52704 133.958 -102.863 28.1937 -60.5409 ENERGY: 312650 2865.2952 11961.5266 6372.9301 252.0363 -122254.0939 2032.7686 720.0580 0.0000 31093.4670 -66956.0121 302.7835 -66741.0959 -66733.2965 302.6343 33.2821 61.2088 462489.2199 -34.7676 -36.6152 TCL: membrane dimensions at step 61700: {16.835538084 -15.227019345} TCL: Waters to push Up: 4435 4453 4465 4564 4573 4594 4660 4768 4792 4840 4915 5083 5218 5284 5422 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10242 10275 10413 10542 10662 10671 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 15054 15132 15165 15267 15300 15345 15372 15492 15804 16086 18949 18952 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20278 20485 21124 21406 25804 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 43975 47077 47149 TCL: Waters to push Down: 4444 4462 4522 4585 4651 4654 4741 4819 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5140 5200 5224 5380 5395 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10188 10215 10248 10350 10383 10455 10461 10464 10560 10563 10584 10596 10617 10698 10986 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15288 15306 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19177 19183 19267 19276 19291 19333 19357 19411 19477 19531 19537 19633 19717 19759 19771 19840 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 36744 38140 38707 38875 39331 39532 40021 43252 43678 TCL: Reassign waters to push at step: 61700 PRESSURE: 312700 -477.239 232.335 -472.559 -109.326 -218.81 319.533 -359.069 -5.36459 -202.955 GPRESSURE: 312700 -537.364 216.055 -430.221 7.19657 -146.312 296.451 -144.261 62.8614 -130.199 PRESSAVG: 312700 98.1254 29.1281 -39.5172 -350.221 -12.69 164.465 3.67395 -88.6316 6.23085 GPRESSAVG: 312700 93.0051 20.5142 -41.8024 -346.102 -5.3848 170.04 0.552737 -86.6261 5.51243 ENERGY: 312700 2840.5787 12107.0961 6364.5316 240.2785 -122205.8834 1985.2970 727.1120 0.0000 30852.7715 -67088.2180 300.4397 -66869.2702 -66879.0483 301.8455 -299.6681 -271.2918 462385.6004 30.5554 31.0442 PRESSURE: 312750 305.352 -5.46265 -99.1152 188.725 471.543 26.1995 -7.84694 132.152 -394.276 GPRESSURE: 312750 303.83 223.927 -65.0271 214.302 505.277 100.433 146.565 287.213 -358.21 PRESSAVG: 312750 -55.0201 171.167 -166.382 93.3815 15.6009 1.56392 -55.669 -94.1634 23.8267 GPRESSAVG: 312750 -58.1637 182.886 -155.993 99.1204 7.35377 -8.32619 -66.0762 -104.288 36.799 ENERGY: 312750 2768.4584 11983.2127 6346.9426 246.1327 -122375.6777 2099.1929 718.8334 0.0000 31048.5707 -67164.3345 302.3463 -66949.1442 -66945.4035 301.1782 127.5396 150.2990 461987.2474 -5.1975 -4.6703 TCL: membrane dimensions at step 61800: {16.7630324467 -15.2345900324} TCL: Waters to push Up: 4435 4453 4465 4564 4573 4594 4636 4660 4768 4792 4840 4915 5083 5218 5284 5422 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10170 10200 10242 10275 10332 10413 10542 10575 10662 10671 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15120 15132 15165 15225 15267 15300 15372 15804 15828 16086 18949 18952 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20278 20485 20863 21124 23800 25804 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 43975 47077 47149 TCL: Waters to push Down: 4444 4462 4585 4651 4654 4741 4819 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5140 5200 5224 5380 5548 5632 5803 9855 9894 9903 9906 9909 9936 9954 10188 10215 10248 10350 10383 10455 10461 10464 10545 10551 10560 10563 10584 10596 10617 10698 10920 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15282 15288 15306 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 16104 18982 19000 19021 19030 19060 19147 19150 19177 19183 19267 19276 19291 19333 19357 19411 19477 19531 19537 19633 19717 19759 19771 19900 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 61800 PRESSURE: 312800 -226.494 244.525 -249.931 570.538 -391.976 -90.364 -59.2938 50.6138 -347.658 GPRESSURE: 312800 -174.721 132.13 -139.681 522.721 -395.455 110.839 -14.1937 96.3844 -374.335 PRESSAVG: 312800 22.3216 -5.49706 30.8277 288.209 -32.3633 26.5752 202.415 131.667 14.1056 GPRESSAVG: 312800 19.1874 -5.37355 23.3345 284.001 -30.2325 40.0655 202.136 134.683 10.4697 ENERGY: 312800 2835.2841 12071.8737 6367.2360 242.3263 -122111.3967 1744.0183 723.3426 0.0000 30927.8484 -67199.4673 301.1708 -66985.1507 -66979.2617 300.6754 -322.0425 -314.8372 462830.1994 1.3546 -0.1918 PRESSURE: 312850 -100.377 92.3312 -60.8746 135.256 -200.073 -259.888 27.348 58.3516 415.888 GPRESSURE: 312850 -10.5304 -41.1229 -185.864 111.666 -291.007 -68.7031 -48.0651 -42.0508 490.571 PRESSAVG: 312850 55.2944 -122.347 -123.417 27.0012 -18.6504 -96.3252 30.6452 70.1393 -41.359 GPRESSAVG: 312850 62.1108 -132.94 -124.833 35.3901 -18.5089 -98.1492 37.0094 62.0967 -47.259 ENERGY: 312850 2772.5380 12106.9091 6323.0932 251.9306 -122022.6596 1760.8237 733.7044 0.0000 30884.0538 -67189.6068 300.7443 -66975.2789 -66969.5290 300.8680 38.4795 63.0114 462655.5445 -1.5717 -1.2190 TCL: membrane dimensions at step 61900: {16.7798047699 -15.2086303574} TCL: Waters to push Up: 4435 4453 4465 4561 4564 4573 4594 4636 4660 4768 4792 4840 4915 5083 5218 5233 5284 5422 5533 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10242 10275 10332 10413 10416 10542 10575 10578 10662 10671 10797 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15345 15372 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20278 20485 21124 23800 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4462 4585 4603 4651 4654 4741 4807 4819 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5140 5200 5224 5380 5395 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10128 10188 10215 10248 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10920 10986 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19147 19150 19165 19177 19183 19267 19276 19291 19333 19357 19411 19477 19531 19537 19633 19717 19759 19771 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 27346 27514 28519 30876 30882 34603 34726 34732 36588 36657 36744 38140 38875 39331 39532 40021 43252 43678 TCL: Reassign waters to push at step: 61900 PRESSURE: 312900 -551.445 -457.417 -325.289 -426.923 -598.036 -238.552 -332.612 -19.2485 -416.208 GPRESSURE: 312900 -570.602 -336.238 -361.143 -520.012 -589.915 -221.816 -227.049 -108.5 -351.822 PRESSAVG: 312900 -56.9599 -143.799 -155.693 -116.365 -3.87284 -181.812 -157.388 86.0853 17.7586 GPRESSAVG: 312900 -53.555 -137.488 -154.104 -119.647 -1.34071 -189.492 -153.489 92.785 14.3069 ENERGY: 312900 2839.8978 12142.7553 6373.4842 230.6536 -122244.1516 1943.2754 738.1782 0.0000 30860.2276 -67115.6794 300.5123 -66901.7342 -66895.3325 300.8632 -521.8962 -504.1128 463171.3298 -14.3580 -13.5296 PRESSURE: 312950 265.413 324.625 -364.587 54.2037 -349.565 173.374 -292.374 303.46 -135.463 GPRESSURE: 312950 247.529 270.107 -369.796 115.234 -358.679 127.316 -220.145 285.097 -69.3477 PRESSAVG: 312950 8.00973 -258.614 -269.854 -335.56 30.3004 19.8297 -289.341 172.646 40.3251 GPRESSAVG: 312950 5.69621 -251.307 -268.317 -338.375 32.4525 14.4501 -302.609 179.861 43.9722 ENERGY: 312950 2754.5260 12130.0396 6312.3196 233.7786 -121966.5051 1771.4572 721.8767 0.0000 30889.7545 -67152.7529 300.7998 -66934.6159 -66945.6792 300.8348 -73.2052 -60.1659 463258.5908 26.2118 27.3737 TCL: membrane dimensions at step 62000: {16.824962087 -15.182544546} TCL: Waters to push Up: 4435 4453 4465 4564 4573 4594 4636 4660 4768 4792 4840 4915 5083 5218 5233 5284 5422 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10077 10095 10125 10170 10200 10242 10275 10332 10413 10542 10662 10671 10740 10797 14871 14874 14880 14889 14925 14928 14967 15042 15054 15132 15165 15225 15267 15300 15372 15555 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20278 20485 20818 20863 21124 22009 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4585 4651 4654 4741 4807 4855 4897 4909 4921 4939 4960 4966 5002 5053 5062 5068 5140 5200 5224 5380 5395 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10128 10188 10215 10248 10350 10383 10455 10461 10464 10560 10563 10584 10596 10617 10698 10722 10920 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15306 15357 15363 15396 15420 15486 15489 15522 15525 15549 15552 15612 15867 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19060 19123 19165 19177 19183 19267 19276 19291 19333 19357 19411 19477 19531 19537 19633 19717 19771 21421 22231 24142 24250 24979 25393 25423 25456 26110 27346 27514 28519 30876 30882 34603 34726 34732 36588 36657 36744 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 62000 WRITING COORDINATES TO DCD FILE AT STEP 313000 WRITING COORDINATES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART COORDINATES PRESSURE: 313000 -45.6077 196.744 13.1493 -113.523 355.081 128.526 254.272 148.751 511.237 GPRESSURE: 313000 7.02096 108.176 11.5888 -257.966 350.181 245.369 159.633 175.931 480.415 PRESSAVG: 313000 -28.6845 161.192 -271.952 -182.878 -13.9115 12.1563 -94.4056 125.009 13.1409 GPRESSAVG: 313000 -29.1327 167.494 -276.892 -188.894 -12.9007 19.6729 -82.7915 117.028 14.1727 TIMING: 313000 CPU: 1752.06, 0.0279192/step Wall: 1752.06, 0.0279191/step, 1.46576 hours remaining, 88019 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 313000 2862.0314 11979.4825 6311.9889 262.2832 -122037.1016 1929.0537 724.8388 0.0000 30831.2818 -67136.1413 300.2304 -66916.2903 -66930.7347 301.0149 273.5701 279.2055 462950.5646 -9.8184 -9.2869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 313000 WRITING VELOCITIES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 313050 218.299 100.697 167.538 403.015 289.388 335.726 447.134 206.007 -100.163 GPRESSURE: 313050 219.216 -20.2887 33.1238 419.223 325.4 228.206 459.58 172.696 -13.0864 PRESSAVG: 313050 40.2372 200.814 -78.6027 129.495 -137.572 143.094 165.888 86.2317 -23.4276 GPRESSAVG: 313050 38.8235 182.036 -77.4047 145.872 -134.129 143.516 156.399 90.298 -26.478 ENERGY: 313050 2836.8442 12109.8610 6288.8883 245.2961 -121829.3075 1832.9111 751.6934 0.0000 30821.3405 -66942.4728 300.1336 -66725.2262 -66732.8878 301.1457 135.8414 177.1765 463303.4750 -40.2540 -40.5944 TCL: membrane dimensions at step 62100: {16.8366870818 -15.1968393501} TCL: Waters to push Up: 4435 4453 4465 4564 4573 4594 4636 4660 4768 4792 4840 4900 4915 5083 5218 5284 5422 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10242 10275 10332 10413 10542 10662 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15042 15054 15132 15165 15267 15300 15372 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 21124 25804 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 43975 47077 47149 TCL: Waters to push Down: 4444 4585 4651 4654 4741 4807 4819 4855 4897 4909 4921 4939 4960 4966 5002 5053 5062 5068 5140 5200 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10128 10188 10215 10248 10350 10383 10455 10461 10464 10545 10560 10563 10584 10596 10698 14913 14931 14949 14955 15039 15066 15087 15093 15177 15249 15255 15282 15288 15306 15357 15363 15420 15486 15489 15522 15525 15549 15552 15612 15615 15867 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19477 19531 19537 19633 19717 19759 19771 21421 22231 22462 24142 24250 24403 24979 25393 25423 25456 26110 27346 27514 28519 30876 30882 34603 34726 34732 36588 36657 36744 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 62100 PRESSURE: 313100 -115.622 -244.701 -79.2096 119.846 -201.78 -169.126 62.3049 -40.0277 454.915 GPRESSURE: 313100 15.0947 -129.606 -78.9391 205.791 -123.779 -141.093 286.103 -13.1287 285.575 PRESSAVG: 313100 -84.6108 -125.336 37.622 288.365 59.489 69.1447 278.555 101.171 14.2884 GPRESSAVG: 313100 -82.4177 -114.838 32.6664 287.024 55.418 67.9324 284.782 88.7999 11.7128 ENERGY: 313100 2776.4139 12123.4948 6302.8088 247.6367 -122156.3595 2003.2428 740.1406 0.0000 30997.7241 -66964.8979 301.8512 -66749.5846 -66747.4496 301.4608 45.8377 58.9637 463193.5994 -3.6111 -5.0956 PRESSURE: 313150 271.689 123.852 -148.344 42.5451 248.254 -420.599 -0.976243 -136.896 290.53 GPRESSURE: 313150 339.789 13.3421 -125.861 -84.745 256.312 -444.43 49.9345 -1.3913 311.237 PRESSAVG: 313150 -15.4645 -112.016 -120.128 -20.8752 0.970283 -78.0328 41.8675 126.538 119.831 GPRESSAVG: 313150 -13.2757 -108.569 -115.721 -23.4909 -1.16117 -72.7647 51.0513 137.456 112.262 ENERGY: 313150 2715.2941 12080.4237 6378.6885 244.0734 -121782.5037 1838.1038 742.1110 0.0000 30770.3769 -67013.4322 299.6373 -66795.6556 -66801.9721 300.4778 270.1579 302.4458 463809.3410 35.1122 32.6084 TCL: membrane dimensions at step 62200: {16.8611639503 -15.2098989391} TCL: Waters to push Up: 4435 4453 4465 4501 4564 4573 4594 4636 4660 4768 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10095 10125 10200 10275 10413 10542 10662 10671 10779 10788 10797 14871 14874 14880 14889 14928 14967 15054 15120 15132 15165 15267 15300 15345 15372 15555 15633 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20278 20485 20818 21124 22009 25804 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4462 4585 4651 4654 4741 4807 4819 4855 4897 4909 4921 4960 4966 5002 5053 5062 5068 5140 5200 5380 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10188 10215 10248 10350 10383 10455 10461 10464 10560 10563 10584 10596 10698 10722 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15282 15288 15306 15357 15363 15396 15420 15486 15522 15525 15549 15552 15612 15867 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19048 19060 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19900 21421 22231 24142 24403 24907 24979 25393 25423 25456 26110 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 62200 PRESSURE: 313200 144.766 151.601 -535.738 -210.508 -880.74 -208.288 -273.157 190.869 -237.182 GPRESSURE: 313200 -35.3276 79.3414 -507.132 -195.857 -640.21 -141.264 -319.643 50.4871 -230.63 PRESSAVG: 313200 55.1058 -53.004 -380.99 -292.945 -103.196 -350.174 -189.739 56.6445 -128.134 GPRESSAVG: 313200 43.1098 -63.0055 -380.387 -294.235 -88.5612 -352.312 -208.645 55.3563 -123.76 ENERGY: 313200 2748.7553 12122.3707 6354.1179 253.9173 -121604.5573 1649.9763 748.3424 0.0000 30676.1742 -67050.9030 298.7200 -66831.4519 -66845.9164 300.0542 -324.3853 -302.0558 464281.5349 -58.7415 -56.4037 PRESSURE: 313250 724.536 389.078 -201.299 223.825 583.689 305.212 -120.052 261.427 192.714 GPRESSURE: 313250 756.505 396.534 -56.4786 214.627 446.407 210.748 -149.172 217.491 332.14 PRESSAVG: 313250 -133.055 79.1699 -269.538 -194.633 67.7481 -63.924 -102.355 117.945 22.9885 GPRESSAVG: 313250 -139.524 82.1354 -267.483 -194.353 69.6933 -67.368 -92.3102 103.91 33.6548 ENERGY: 313250 2858.0959 12151.1992 6351.2153 242.0030 -122132.4243 2124.5728 729.0256 0.0000 30757.9852 -66918.3273 299.5167 -66700.1151 -66712.0417 300.9493 500.3132 511.6841 462143.5931 -14.1062 -12.0587 TCL: membrane dimensions at step 62300: {16.8487058612 -15.1739762744} TCL: Waters to push Up: 4435 4453 4501 4564 4573 4594 4636 4660 4768 4792 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10077 10095 10125 10200 10242 10275 10413 10416 10542 10662 10671 10779 10788 10797 14871 14874 14880 14889 14928 14967 15030 15054 15120 15132 15165 15267 15300 15345 15372 15633 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20278 20485 21124 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10977 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15282 15288 15357 15363 15396 15420 15486 15522 15525 15549 15552 15612 15615 15867 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 27346 27514 28519 30876 30882 34726 34732 36588 36657 36744 38140 38707 38875 39331 39532 43252 TCL: Reassign waters to push at step: 62300 PRESSURE: 313300 -482.027 -76.6272 268.851 59.5567 95.7192 83.2591 100.425 33.3568 -212.774 GPRESSURE: 313300 -402.618 -152.311 192.447 35.3228 -45.9774 114.343 158.099 -82.2171 -60.7024 PRESSAVG: 313300 146.729 80.4212 4.54055 100.77 -7.03465 179.428 -33.4605 78.5804 -74.0623 GPRESSAVG: 313300 159.137 79.3755 9.0561 98.2447 -21.5981 181.468 -26.6645 88.6864 -71.4133 ENERGY: 313300 2805.7303 12206.3660 6308.1080 245.3792 -121841.8999 1703.2515 715.1207 0.0000 30921.9470 -66935.9972 301.1133 -66721.5007 -66717.0653 301.7941 -199.6942 -169.7660 462849.6336 21.8775 22.0419 PRESSURE: 313350 -8.28337 221.552 466.596 341.503 -18.8981 -96.8142 62.3615 -199.099 -370.826 GPRESSURE: 313350 -9.53148 170.932 439.642 421.691 151.365 -67.6272 -17.3448 -104.17 -425.326 PRESSAVG: 313350 -84.3628 16.3968 415.333 142.837 -51.576 95.9138 101.155 42.9092 67.5801 GPRESSAVG: 313350 -92.8125 13.7256 411.371 135.204 -41.7755 100.368 98.6779 44.8351 68.0495 ENERGY: 313350 2829.1368 12023.8787 6301.9696 261.2658 -122067.1098 1976.7713 724.5414 0.0000 30962.4606 -66987.0856 301.5078 -66767.5645 -66781.2923 301.4267 -132.6693 -94.4974 462177.1817 -22.7862 -22.1795 TCL: membrane dimensions at step 62400: {16.8689660322 -15.175043623} TCL: Waters to push Up: 4435 4453 4465 4561 4564 4573 4594 4636 4660 4747 4768 4792 4840 4900 4915 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9882 9918 10035 10047 10062 10095 10125 10170 10200 10224 10242 10275 10389 10413 10416 10542 10662 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15372 15555 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 20818 21124 23656 25804 30834 30867 30921 30945 32792 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4462 4585 4603 4651 4654 4741 4807 4819 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5224 5395 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10563 10596 10617 10698 10722 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15282 15288 15306 15357 15363 15420 15486 15522 15525 15549 15552 15612 15615 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19060 19123 19147 19165 19177 19183 19267 19276 19291 19333 19411 19531 19537 19633 19717 19759 19771 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 27346 27514 28519 30876 30882 32894 34603 34726 34732 36588 36657 36744 38140 38707 38875 39331 39532 43252 TCL: Reassign waters to push at step: 62400 PRESSURE: 313400 101.731 174.456 306.467 196.396 -140.881 153.115 -3.15533 37.3059 -549.442 GPRESSURE: 313400 -24.0842 182.987 264.627 193.98 -26.6923 46.7198 53.0016 90.1068 -519.012 PRESSAVG: 313400 56.9527 37.8669 473.749 80.2992 39.4552 133.551 68.3885 61.1467 -46.9912 GPRESSAVG: 313400 56.0593 29.1262 475.94 91.3347 47.7235 127.026 61.8949 62.173 -54.9739 ENERGY: 313400 2805.4222 12071.1284 6341.6203 238.9852 -121934.1434 1763.7261 718.7290 0.0000 30896.3223 -67098.2098 300.8638 -66883.6386 -66879.2409 301.2223 -196.1972 -189.9295 462087.4357 16.4722 16.2696 PRESSURE: 313450 -11.9528 447.713 156.679 353.621 -82.1656 -112.804 8.96843 -150.654 -228.883 GPRESSURE: 313450 0.44272 524.009 96.6014 224.784 -130.311 -72.1021 129.892 -196.16 -75.592 PRESSAVG: 313450 21.5759 184.797 178.115 139.866 -10.6311 3.11375 -19.5432 -79.5397 37.7867 GPRESSAVG: 313450 18.6171 197.034 178.379 136.162 -16.1074 5.28337 -20.4657 -80.2456 43.3634 ENERGY: 313450 2821.9210 12109.1357 6319.7571 250.3517 -121976.7288 1677.9183 712.7095 0.0000 30997.2665 -67087.6690 301.8467 -66871.1154 -66873.6542 300.5720 -107.6672 -68.4867 461246.6024 16.2439 15.2911 TCL: membrane dimensions at step 62500: {16.8772751628 -15.1791690917} TCL: Waters to push Up: 4435 4453 4465 4564 4573 4594 4636 4660 4747 4768 4792 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10200 10224 10242 10275 10389 10413 10416 10578 10662 10671 10788 10797 14871 14874 14880 14889 14928 14967 15054 15120 15132 15165 15267 15300 15345 15372 15492 15633 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 20818 21124 22009 23656 25804 30834 30867 30921 30945 32792 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4462 4585 4651 4654 4741 4819 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5224 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10560 10563 10584 10596 10617 10698 10722 10920 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15276 15282 15288 15306 15357 15363 15420 15471 15486 15522 15525 15549 15552 15612 15615 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19477 19531 19537 19633 19717 19759 19771 19900 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36744 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 62500 PRESSURE: 313500 -96.1669 -191.575 23.7078 -283.598 487.263 -42.432 47.1265 -10.5492 76.0906 GPRESSURE: 313500 55.5315 -126.875 -59.894 -290.167 388.226 -146.752 -6.59033 -29.1806 135.889 PRESSAVG: 313500 -11.7108 186.656 -72.5588 108.475 31.5041 213.683 -89.2625 205.504 25.1061 GPRESSAVG: 313500 4.95457 181.972 -72.7975 107.842 33.4058 210.615 -87.3176 202.667 19.6407 TIMING: 313500 CPU: 1765.93, 0.0277581/step Wall: 1765.93, 0.0277581/step, 1.45344 hours remaining, 87745 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 313500 2747.2507 12244.2967 6349.6899 256.1209 -122090.8362 1956.0589 707.9661 0.0000 30892.5641 -66936.8890 300.8272 -66718.1015 -66725.7551 301.4867 155.7289 193.2154 460563.1289 14.9665 19.3337 PRESSURE: 313550 214.144 -163.971 9.13797 -328.295 -158.131 36.318 347.598 -18.5004 -103.333 GPRESSURE: 313550 206.254 5.04245 -139.162 -456.017 -103.24 -83.9186 245.935 48.3137 -106.329 PRESSAVG: 313550 -12.7798 46.6243 -203.166 -38.7969 7.28604 -58.9329 17.5629 -101.36 22.2589 GPRESSAVG: 313550 -11.3449 52.7785 -209.229 -42.0498 -1.79412 -68.9848 13.9602 -101.431 27.9005 ENERGY: 313550 2783.2668 12140.2503 6346.8826 258.5477 -121943.8652 1766.9138 710.4848 0.0000 30940.3104 -66997.2090 301.2921 -66779.7783 -66781.9544 301.6152 -15.7732 -1.1046 460645.1422 5.5884 4.9205 TCL: membrane dimensions at step 62600: {16.8368649024 -15.1454634167} TCL: Waters to push Up: 4435 4453 4465 4549 4561 4564 4573 4594 4660 4768 4792 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10200 10224 10242 10275 10389 10413 10416 10575 10662 10671 10779 10788 10797 14871 14874 14880 14889 14904 14925 14928 15030 15054 15120 15132 15165 15267 15300 15345 15372 15492 15633 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20485 20818 21124 22009 23656 23800 25804 30834 30867 30921 30945 32792 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4462 4585 4651 4654 4741 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5224 5395 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9939 9954 10086 10128 10188 10215 10350 10383 10455 10461 10464 10563 10584 10596 10617 10698 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15276 15282 15288 15306 15357 15420 15486 15522 15525 15549 15552 15564 15612 15615 15867 15909 15984 16068 16077 16083 16104 19021 19030 19060 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19759 19771 20683 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36744 38140 38707 38875 39331 39532 40021 43210 43252 TCL: Reassign waters to push at step: 62600 PRESSURE: 313600 181.814 -78.4375 -44.0835 -366.203 -118.575 88.5012 98.55 -140.96 -131.198 GPRESSURE: 313600 216.877 -128.69 20.7661 -466.549 25.1226 76.1171 341.406 -105.975 -167.207 PRESSAVG: 313600 7.46627 82.6227 -117.423 -206.284 -115.778 -0.180023 210.96 -143.05 44.1291 GPRESSAVG: 313600 13.8985 69.3865 -111.516 -201.982 -109.669 12.3989 209.68 -138.032 40.6675 ENERGY: 313600 2788.9529 12020.0779 6351.0150 257.6773 -121950.0225 1856.0752 721.7388 0.0000 30995.3337 -66959.1518 301.8279 -66746.1844 -66732.1928 301.7186 -22.6529 24.9306 460814.5179 -21.3944 -18.3678 PRESSURE: 313650 553.383 -223.359 443.448 -271.732 229.777 341.572 -3.02056 245.461 532.063 GPRESSURE: 313650 540.143 -192.779 581.204 -291.264 225.362 284.865 -46.2455 332.007 594.733 PRESSAVG: 313650 -15.5227 -1.01644 107.423 -181.661 1.6362 250.652 57.2048 71.7883 18.0876 GPRESSAVG: 313650 -17.7033 4.03214 119.84 -192.669 0.679276 253.339 57.5738 73.6711 17.6213 ENERGY: 313650 2793.2756 12068.2230 6365.8936 266.3861 -122312.8116 1959.4580 723.2132 0.0000 31204.6260 -66931.7362 303.8660 -66716.9700 -66707.4155 301.8058 438.4080 453.4124 460881.0121 1.4004 0.1991 TCL: membrane dimensions at step 62700: {16.844414034 -15.1632244112} TCL: Waters to push Up: 4435 4453 4465 4549 4561 4564 4573 4594 4660 4768 4792 4834 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10200 10242 10275 10332 10389 10413 10416 10542 10662 10671 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15132 15165 15267 15300 15372 15633 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20485 20818 21124 22009 23800 25804 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5224 5380 5395 5434 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10563 10584 10596 10698 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15282 15288 15306 15357 15363 15420 15486 15522 15525 15549 15552 15612 15615 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19717 19759 19771 20683 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43210 43252 TCL: Reassign waters to push at step: 62700 PRESSURE: 313700 -89.1665 -228.497 303.265 -101.162 -277.089 244.927 -320.758 638.043 -275.059 GPRESSURE: 313700 -7.99141 -320.386 476.674 -38.6435 -196.876 343.276 -339.414 701.925 -371.644 PRESSAVG: 313700 16.5793 -37.6286 471.977 -7.30317 19.4094 4.48183 -142.996 132.204 32.6594 GPRESSAVG: 313700 19.0485 -33.4227 457.793 -12.716 13.4896 14.1124 -131.514 133.155 32.1011 ENERGY: 313700 2828.3463 12078.7293 6432.1174 244.8529 -121844.2162 1681.1827 745.0577 0.0000 30888.5376 -66945.3923 300.7880 -66723.8927 -66737.9458 302.4754 -213.7716 -192.1703 461688.8944 22.8827 21.5464 PRESSURE: 313750 309.42 -108.945 -66.8284 244.699 -165.801 -163.355 -229.185 461.232 109.729 GPRESSURE: 313750 242.626 -125.722 61.3953 245.674 -4.22329 -74.6263 -210.137 333.566 99.283 PRESSAVG: 313750 31.6997 -128.001 321.567 139.71 -5.1173 -224.911 -80.1958 323.238 103.187 GPRESSAVG: 313750 32.9477 -134.944 329.374 148.222 -7.83486 -235.452 -81.9267 334.287 103.65 ENERGY: 313750 2783.7265 12009.0558 6327.6482 250.0209 -121840.5298 1749.6351 712.2926 0.0000 31042.7846 -66965.3662 302.2900 -66748.7516 -66746.8467 301.8783 84.4491 112.5620 462131.4885 43.2564 42.9211 TCL: membrane dimensions at step 62800: {16.840060432 -15.153915352} TCL: Waters to push Up: 4435 4453 4465 4561 4564 4573 4594 4660 4768 4792 4834 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10200 10224 10242 10275 10332 10389 10413 10416 10542 10662 10671 10779 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15120 15132 15165 15267 15300 15372 15633 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20485 21124 22009 25804 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4741 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10509 10563 10584 10596 10698 10722 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15276 15282 15288 15306 15357 15363 15420 15486 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 20683 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 34726 34732 36588 36657 36744 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 62800 PRESSURE: 313800 -368.876 309.218 364.066 436.198 93.3177 -490.719 500.48 165.897 -275.454 GPRESSURE: 313800 -359.761 186.444 366.057 438.998 106.154 -517.087 329.761 80.9097 -216.174 PRESSAVG: 313800 -12.4983 -90.3567 136.246 116.497 -1.13874 -474.861 120.03 214.074 -105.278 GPRESSAVG: 313800 -19.4457 -84.3521 120.952 118.619 0.925037 -472.268 124.46 198.307 -97.0771 ENERGY: 313800 2815.4123 12146.5668 6324.9669 245.4834 -122062.9688 1934.6798 715.5612 0.0000 30812.9850 -67067.3133 300.0522 -66848.5560 -66854.0367 302.0349 -183.6706 -156.5936 461758.7204 -39.6383 -38.5326 PRESSURE: 313850 -323.584 -97.7004 77.7187 -268.358 100.44 -304.758 469.305 -33.212 -188.267 GPRESSURE: 313850 -118.538 -137.804 69.0343 -403.252 -50.2077 -336.442 501.619 104.806 -127.445 PRESSAVG: 313850 36.7796 126.33 -33.8836 112.572 34.0328 -421.501 264.355 58.0058 -18.4862 GPRESSAVG: 313850 41.0878 123.288 -19.6103 105.688 34.5539 -427.235 264.494 65.289 -18.1332 ENERGY: 313850 2773.7488 12050.3232 6297.1742 252.8186 -121839.1567 1677.5008 714.5720 0.0000 30774.2074 -67298.8117 299.6746 -67079.5224 -67090.2039 300.7515 -137.1369 -98.7305 461709.9014 17.4421 19.1695 TCL: membrane dimensions at step 62900: {16.8202040444 -15.1277770307} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4660 4768 4792 4834 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9882 9918 10035 10047 10062 10095 10125 10170 10200 10224 10242 10275 10389 10413 10542 10575 10662 10671 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15120 15132 15165 15225 15267 15300 15345 15372 15633 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 20818 21124 23656 23800 25804 30729 30867 30921 30945 32792 32819 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4585 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10920 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15276 15282 15288 15357 15363 15420 15471 15486 15522 15525 15549 15552 15612 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19048 19060 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19759 19771 20683 22231 22462 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36744 38140 38707 38875 39331 39532 40021 43210 43252 TCL: Reassign waters to push at step: 62900 PRESSURE: 313900 153.284 219.088 174.628 -16.5451 295.885 55.7913 352.053 -105.477 271.31 GPRESSURE: 313900 111.018 142.267 141.028 -28.9966 401.406 -44.2916 239.824 -193.326 261.104 PRESSAVG: 313900 -28.6945 104.883 6.70817 -105.866 -34.7248 33.0751 307.759 22.0174 123.689 GPRESSAVG: 313900 -26.6279 107.803 5.29678 -104.349 -44.6407 32.1708 299.27 18.3294 119.814 ENERGY: 313900 2812.1016 12014.2586 6314.1427 261.4019 -122102.9242 1778.2489 688.7591 0.0000 30846.1863 -67387.8251 300.3755 -67174.1512 -67168.6652 299.6657 240.1596 257.8425 461671.2710 20.0898 16.1819 PRESSURE: 313950 647.079 391.958 -196.912 141.416 -221.471 171.029 -307.284 171.964 -166.473 GPRESSURE: 313950 682.594 176.609 -22.6781 24.5968 -162.063 177.742 -326.881 114.711 -187.868 PRESSAVG: 313950 92.8762 206.313 41.5694 -114.001 -24.6463 40.4596 59.8265 -43.9833 34.4191 GPRESSAVG: 313950 92.8908 188.223 44.3308 -108.672 -14.3362 42.1026 53.4212 -35.4264 34.511 ENERGY: 313950 2825.3673 11986.2916 6395.7802 263.7865 -122501.2233 2098.7205 696.6602 0.0000 30800.1108 -67434.5062 299.9269 -67215.7352 -67227.3779 300.6776 86.3781 110.8878 461156.1720 34.2163 37.6886 TCL: membrane dimensions at step 63000: {16.7995761039 -15.1134285314} TCL: Waters to push Up: 4435 4453 4564 4573 4594 4660 4768 4792 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10170 10200 10242 10275 10389 10413 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15132 15165 15267 15300 15372 15492 15633 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19300 19540 20485 21124 21406 22009 23800 25804 30867 30921 30945 32792 32819 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4462 4585 4651 4654 4741 4777 4819 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5077 5140 5200 5224 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10509 10545 10563 10596 10617 10698 10722 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15276 15288 15306 15357 15396 15420 15471 15486 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19048 19060 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19759 19771 19789 20683 22231 22462 24142 24250 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34732 36588 36657 36744 38140 38707 38875 39331 39532 40021 43210 43252 TCL: Reassign waters to push at step: 63000 WRITING COORDINATES TO DCD FILE AT STEP 314000 WRITING COORDINATES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 314000 -80.8301 77.7832 -409.591 58.6665 -211.037 193.183 -501.452 217.148 -241.366 GPRESSURE: 314000 -126.598 14.2559 -353.036 44.6788 -125.626 278.597 -490.044 192.371 -171.765 PRESSAVG: 314000 0.625598 224.979 -255.736 115.41 -91.4028 140.879 -319.632 72.9153 -47.6605 GPRESSAVG: 314000 4.93983 216.048 -266.805 117.282 -90.9388 133.931 -310.039 83.3006 -49.9391 TIMING: 314000 CPU: 1781.48, 0.0310863/step Wall: 1781.48, 0.0310863/step, 1.6234 hours remaining, 88011 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 314000 2788.8653 12029.8913 6336.9023 249.0347 -121973.4604 1669.8143 715.0227 0.0000 30730.2189 -67453.7111 299.2463 -67237.2481 -67239.6489 300.1032 -177.7442 -141.3296 461157.8691 -46.1459 -45.3127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 314000 PRESSURE: 314050 -383.459 250.796 -69.0625 323.206 -344.795 28.0413 92.2249 149.561 325.584 GPRESSURE: 314050 -350.2 301.812 -106.933 388.842 -319.707 47.5013 93.7488 159.098 313.462 PRESSAVG: 314050 -59.6715 -176.613 -150.124 -124.049 147.031 144.503 -180.24 240.586 24.079 GPRESSAVG: 314050 -67.8293 -157.877 -135.788 -116.238 150.868 160.504 -187.993 227.423 32.3982 ENERGY: 314050 2841.8058 11927.3979 6334.2276 253.4574 -122227.8534 1909.4827 716.2050 0.0000 30883.6493 -67361.6278 300.7404 -67146.3321 -67145.1210 299.6820 -134.2234 -118.8149 461431.5287 37.1461 38.4789 TCL: membrane dimensions at step 63100: {16.8239915395 -15.1412921301} TCL: Waters to push Up: 4435 4453 4465 4549 4561 4564 4573 4594 4660 4768 4792 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10200 10275 10389 10413 10416 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 14967 15042 15054 15132 15165 15267 15300 15372 15555 15633 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 19837 20485 20818 21124 22009 23656 23800 25804 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4741 4777 4819 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5140 5200 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10509 10563 10584 10596 10617 10698 10722 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15282 15288 15306 15357 15396 15420 15486 15522 15525 15549 15552 15564 15612 15615 15825 15984 16068 16074 16077 16083 18982 19021 19030 19048 19060 19090 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 19861 20683 22231 22462 24142 24250 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 32894 34732 36588 36657 36744 38140 38707 38875 39331 39532 40021 43210 43252 TCL: Reassign waters to push at step: 63100 PRESSURE: 314100 -661.328 161.056 -186.264 84.4867 -370.244 99.1323 37.9788 346.579 -432.687 GPRESSURE: 314100 -544.562 13.0367 -273.059 46.7214 -365.515 71.678 81.2126 426.037 -396.51 PRESSAVG: 314100 60.5604 -91.4378 -337.531 -59.8683 -26.6969 -13.8051 -104.988 142.821 65.735 GPRESSAVG: 314100 66.7994 -92.7904 -348.077 -74.5211 -22.1915 -20.0062 -105.254 136.289 57.8628 ENERGY: 314100 2818.9218 12063.5187 6377.9707 241.2448 -122021.9255 1609.4630 730.6121 0.0000 30877.5821 -67302.6122 300.6813 -67087.1799 -67089.8788 300.3020 -488.0863 -435.5289 461938.8384 33.1995 34.1569 PRESSURE: 314150 427.376 129.99 -215.61 115.362 435.648 -218.606 -37.6099 237.722 283.986 GPRESSURE: 314150 340.784 180.273 -54.7209 130.883 499.999 -93.0738 -108.16 304.381 396.19 PRESSAVG: 314150 50.5726 -70.8519 -170.614 -138.361 12.8595 -290.131 76.2258 122.781 29.6364 GPRESSAVG: 314150 44.6471 -73.3968 -166.091 -134.159 9.62664 -289.06 72.6058 115.06 31.7737 ENERGY: 314150 2786.3424 12055.9020 6330.1206 267.8535 -122444.6652 2052.5905 724.7181 0.0000 30802.6884 -67424.4497 299.9520 -67206.8992 -67214.2273 300.1569 382.3368 412.3246 460982.7969 31.0229 28.6825 TCL: membrane dimensions at step 63200: {16.7988500984 -15.1783782031} TCL: Waters to push Up: 4435 4453 4465 4549 4564 4573 4594 4660 4768 4792 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10200 10224 10275 10389 10413 10416 10542 10575 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15132 15165 15267 15300 15372 15492 15555 15633 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20485 21124 21406 22009 25804 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4462 4585 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5077 5140 5200 5548 5632 5803 5809 9855 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10509 10545 10560 10563 10584 10590 10596 10617 10698 10722 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15276 15282 15288 15357 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19861 20683 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 34603 34732 36588 36657 36744 38140 38707 38875 39331 39532 43252 TCL: Reassign waters to push at step: 63200 PRESSURE: 314200 -408.707 -227.994 -109.431 -366.176 -92.8028 345.682 -173.009 172.15 -427.381 GPRESSURE: 314200 -372.85 -107.449 -125.684 -373.182 -44.206 291.272 -151.272 294.171 -462.622 PRESSAVG: 314200 5.59469 -48.9738 -188.02 -81.6175 75.0441 55.3714 -78.9644 191.671 58.3221 GPRESSAVG: 314200 -3.31006 -45.6954 -197.519 -72.1725 88.7668 65.6885 -77.9989 199.275 55.3119 ENERGY: 314200 2809.6942 11992.7966 6361.3516 285.5939 -121966.8652 1620.8959 721.3582 0.0000 30836.3312 -67338.8436 300.2796 -67124.3627 -67118.2639 299.9593 -309.6304 -293.2260 462095.2726 46.3203 46.9229 PRESSURE: 314250 -303.622 -374.133 422.416 -669.896 459.934 419.457 125.55 -34.0906 198.537 GPRESSURE: 314250 -212.604 -386.447 373.965 -725.515 346.919 365.948 243.656 -80.1334 352.771 PRESSAVG: 314250 -3.7525 38.929 -28.8468 -213.713 -27.8811 408.7 -273.073 17.8779 -24.8733 GPRESSAVG: 314250 4.15345 35.6255 -27.7484 -219.714 -34.0414 407.169 -264.943 10.9172 -23.9481 ENERGY: 314250 2795.1485 12087.2252 6333.6149 253.4460 -122094.7339 1833.7461 721.4117 0.0000 30743.5915 -67326.5500 299.3765 -67109.2728 -67112.4691 299.7462 118.2828 162.3623 461702.6312 -18.8356 -17.9453 TCL: membrane dimensions at step 63300: {16.7637991579 -15.210744333} TCL: Waters to push Up: 4435 4453 4465 4549 4564 4573 4594 4660 4768 4792 4840 4900 4915 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10200 10224 10242 10275 10389 10413 10416 10542 10575 10662 10671 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 15030 15054 15060 15132 15165 15267 15300 15372 15492 15555 15633 15768 15804 16086 18949 18952 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 20818 21124 21406 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4741 4777 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5140 5200 5224 5548 5632 5803 5809 9855 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10509 10545 10563 10584 10596 10698 10722 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15186 15249 15255 15276 15288 15306 15357 15363 15420 15486 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16068 16077 16083 18982 19021 19030 19060 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 34603 34732 36588 36657 37408 38140 38707 38875 39331 39532 43252 TCL: Reassign waters to push at step: 63300 PRESSURE: 314300 -110.721 -133.907 176.828 -196.768 -591.779 356.953 -310.911 230.604 -219.784 GPRESSURE: 314300 -124.358 -257.096 205.799 -124.959 -530.749 389.628 -230.465 130.317 -226.022 PRESSAVG: 314300 -56.5059 6.14454 175.824 -205.174 18.7146 281.355 -191.312 13.2945 57.0191 GPRESSAVG: 314300 -64.6851 10.9843 179.56 -201.201 13.1718 265.94 -195.657 20.5078 68.4073 ENERGY: 314300 2709.7427 12169.4434 6304.2620 268.3108 -122197.7226 1865.1959 728.6681 0.0000 30812.9908 -67339.1089 300.0523 -67124.5252 -67118.6597 299.9931 -307.4280 -293.7096 462096.6554 6.4093 5.6313 PRESSURE: 314350 -480.761 41.3855 157.249 196.504 -214.436 -52.8825 -346.765 112.228 101.28 GPRESSURE: 314350 -394.242 8.5924 418.084 168.287 -256.865 -127.011 -454.05 104.828 112.274 PRESSAVG: 314350 -6.38777 -79.2537 356.764 -20.6098 -43.4907 82.0805 -165.799 67.5676 -38.3139 GPRESSAVG: 314350 -8.71963 -85.2394 362.638 -27.9538 -40.5171 96.076 -163.722 57.3243 -41.108 ENERGY: 314350 2755.2667 11973.8784 6284.2945 268.7990 -121933.1295 1830.0922 749.2410 0.0000 30897.4048 -67174.1528 300.8743 -66961.9463 -66948.2575 300.6295 -197.9723 -179.6110 461580.2776 -29.3975 -30.1149 TCL: membrane dimensions at step 63400: {16.8002702037 -15.2197384975} TCL: Waters to push Up: 4435 4453 4465 4561 4564 4573 4594 4660 4768 4792 4840 4900 4915 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10200 10242 10275 10389 10413 10416 10527 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 15054 15132 15165 15267 15300 15372 15555 15633 15768 15804 16086 18949 18952 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 21088 21124 22009 23656 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4462 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5077 5140 5200 5224 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10509 10560 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15102 15177 15249 15255 15288 15357 15363 15420 15486 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19771 19861 20683 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 32894 34603 34732 36588 36657 38140 38707 38875 39331 39532 43252 TCL: Reassign waters to push at step: 63400 PRESSURE: 314400 356.112 459.079 -127.895 613.079 -430.532 20.5177 55.3795 362.952 -646.579 GPRESSURE: 314400 364.105 328.963 -304.029 469.798 -319.401 31.3618 82.8895 301.345 -639.277 PRESSAVG: 314400 72.0104 51.8194 158.809 197.996 7.05168 -134.846 21.3845 210.747 -75.4985 GPRESSAVG: 314400 77.2329 52.1524 144.59 193.96 6.66076 -141.612 31.0474 209.69 -82.9158 ENERGY: 314400 2782.4741 11942.7151 6335.1795 272.8835 -122028.6512 1897.5001 738.3677 0.0000 30806.9470 -67252.5841 299.9934 -67039.2741 -67028.6323 301.0916 -240.3329 -198.1910 462679.0609 1.1879 0.3259 PRESSURE: 314450 178.939 227.779 -252.286 324.916 154.037 81.7636 -24.7317 163.475 549.324 GPRESSURE: 314450 165.809 156.443 -106.542 305.999 200.138 126.42 93.4523 235.087 586.484 PRESSAVG: 314450 -49.386 139.078 -150.113 242.595 -84.0177 -33.3475 101.174 182.287 34.6562 GPRESSAVG: 314450 -57.5943 140.839 -138.273 238.433 -84.2826 -29.5351 98.5 194.733 39.3935 ENERGY: 314450 2735.7364 12029.8024 6347.9767 274.2445 -122048.2213 1910.4095 745.0546 0.0000 30761.6748 -67243.3225 299.5526 -67029.2401 -67023.4667 300.5911 294.0999 317.4769 461662.4897 -32.9158 -34.1612 TCL: membrane dimensions at step 63500: {16.7242843164 -15.2368124173} TCL: Waters to push Up: 4435 4453 4465 4561 4564 4573 4594 4660 4768 4792 4840 4900 4915 5218 5233 5284 5422 5470 5533 5611 5737 5827 5905 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10200 10224 10242 10275 10413 10416 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15132 15165 15225 15267 15300 15372 15492 15633 15768 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 20818 21124 22009 25804 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4921 4939 4960 4966 5002 5062 5068 5077 5140 5200 5224 5548 5803 5809 9894 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10509 10560 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15177 15249 15288 15357 15420 15486 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19060 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19771 19789 19861 20683 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34603 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 63500 PRESSURE: 314500 -518.508 156.911 50.0692 192.48 344.002 407.846 396.526 258.75 8.75352 GPRESSURE: 314500 -328.659 140.165 15.0138 53.1309 232.282 336.126 274.682 99.0398 18.47 PRESSAVG: 314500 155.525 -92.9557 -41.9117 32.2314 -12.3141 186.494 263.464 134.328 65.2568 GPRESSAVG: 314500 160.81 -87.6919 -37.6281 19.8496 -15.4003 181.02 256.259 121.976 63.2968 TIMING: 314500 CPU: 1795.39, 0.0278245/step Wall: 1795.39, 0.0278245/step, 1.44919 hours remaining, 87707 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 314500 2814.2227 12080.0748 6313.8114 274.3070 -121836.7222 1695.4635 726.0918 0.0000 30759.8527 -67172.8983 299.5348 -66960.1043 -66948.5092 301.0082 -55.2510 -25.9688 462353.1470 69.4893 69.5687 PRESSURE: 314550 175.95 75.6018 -138.67 -292.069 619.555 -231.382 57.4629 -311.685 257.112 GPRESSURE: 314550 71.8022 192.031 -228.703 -185.234 721.822 -267.054 42.3223 -260.432 385.982 PRESSAVG: 314550 -58.3677 -12.7993 -202.825 -127.898 -41.1712 150.057 80.3861 46.2759 36.9787 GPRESSAVG: 314550 -64.25 -29.2289 -221.654 -110.121 -38.7489 155.489 87.9351 53.0614 37.7724 ENERGY: 314550 2805.0669 11969.7896 6354.3863 243.6406 -122282.8002 2014.6974 739.9118 0.0000 31087.9845 -67067.3233 302.7301 -66853.8935 -66843.4957 300.8593 350.8724 393.2019 461106.4728 -20.8534 -21.7422 TCL: membrane dimensions at step 63600: {16.6617537531 -15.227502104} TCL: Waters to push Up: 4435 4453 4561 4564 4573 4594 4636 4660 4768 4792 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10200 10242 10275 10389 10413 10416 10575 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15120 15132 15165 15267 15300 15372 15492 15633 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 20818 21124 22009 23656 25804 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4462 4585 4651 4654 4738 4741 4777 4855 4897 4909 4921 4960 4966 5002 5062 5077 5140 5200 5224 5548 5632 5803 5809 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 15039 15066 15087 15093 15177 15249 15255 15288 15306 15357 15420 15471 15486 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19861 20683 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26293 27346 27514 28519 30876 30882 34603 34726 34732 36588 36657 37408 38140 38707 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 63600 PRESSURE: 314600 -297.226 107.145 362.54 -292.804 -208.234 -57.4765 5.24187 41.3388 -25.6606 GPRESSURE: 314600 -178.058 164.75 349.51 -380.601 -307.336 -96.0655 -4.42888 -26.5839 29.0841 PRESSAVG: 314600 -10.0605 197.135 80.1807 -245.766 -69.057 -3.44682 -33.4038 -29.143 31.0021 GPRESSAVG: 314600 -6.80621 216.864 105.333 -249.89 -64.8103 -0.147279 -41.1586 -28.2867 31.4094 ENERGY: 314600 2797.7843 12057.4699 6305.1133 243.3656 -122101.5315 1944.1992 733.5700 0.0000 30962.8104 -67057.2188 301.5112 -66839.2757 -66845.4128 301.4592 -177.0402 -152.1033 462162.0976 -16.0385 -13.4024 PRESSURE: 314650 -89.1594 410.845 317.39 296.378 217.93 -98.9101 -93.2432 51.0614 278.686 GPRESSURE: 314650 -35.6243 472.036 320.302 294.345 197.818 -133.078 -322.452 25.2186 315.373 PRESSAVG: 314650 -51.2555 314.273 115.268 21.622 58.115 -193.466 -276.367 -69.3437 6.17311 GPRESSAVG: 314650 -48.5727 309.332 110.294 13.6176 51.1199 -194.451 -276.749 -77.3982 5.30662 ENERGY: 314650 2834.2668 12081.8974 6375.2138 276.6636 -122103.9359 1897.2914 744.6012 0.0000 30923.6455 -66970.3562 301.1298 -66752.7368 -66757.9894 301.5246 135.8190 159.1887 461158.1824 4.3442 2.6179 TCL: membrane dimensions at step 63700: {16.6134355532 -15.2056333465} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4636 4660 4747 4768 4792 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10200 10224 10242 10275 10389 10413 10416 10662 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 15054 15060 15132 15165 15267 15300 15372 15492 15633 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 20818 20863 21124 23656 25804 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4462 4585 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4960 4966 5062 5140 5200 5224 5548 5632 5803 5809 9903 9906 9909 9936 9954 10128 10188 10215 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14931 14949 15039 15066 15087 15093 15177 15249 15288 15357 15420 15486 15522 15549 15552 15612 15615 15825 15909 15984 16068 16077 16083 18982 19021 19030 19060 19123 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19771 19861 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 27346 27514 28519 30876 30882 34603 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 63700 PRESSURE: 314700 -751.781 -27.8887 -75.1162 457.383 -561.347 -287.006 33.9226 -21.1291 99.8208 GPRESSURE: 314700 -837.094 -12.4512 74.9086 325.266 -376.325 -155.166 -10.9542 -44.2192 54.975 PRESSAVG: 314700 -22.5177 199.738 84.8177 391.773 34.6684 -73.434 -59.7908 133.51 -52.3171 GPRESSAVG: 314700 -20.5054 186.835 83.3369 389.672 46.0164 -74.1473 -61.1894 140.671 -59.3203 ENERGY: 314700 2791.5079 12115.8880 6324.2828 258.3513 -121816.9397 1776.6148 720.5874 0.0000 30846.8769 -66982.8306 300.3823 -66766.4485 -66768.4855 300.4799 -404.4357 -386.1481 462683.0564 -13.3888 -11.2697 PRESSURE: 314750 -536.522 -373.068 10.1413 -2.93353 108.032 -412.51 246.01 -335.623 492.371 GPRESSURE: 314750 -400.404 -291.53 -32.0562 -14.0513 106.592 -401.78 280.16 -494.68 406.935 PRESSAVG: 314750 10.2839 -54.252 -28.8341 429.034 50.1649 -152.659 148.158 50.8532 -3.21855 GPRESSAVG: 314750 12.6359 -55.6023 -30.6741 428.624 35.5843 -154.28 152.298 46.0244 2.01546 ENERGY: 314750 2811.3119 12015.0693 6368.3978 244.3450 -122220.2563 1875.1070 720.0954 0.0000 31055.8769 -67130.0530 302.4175 -66917.1156 -66904.7915 301.3158 21.2935 37.7076 461741.3044 19.0767 16.7452 TCL: membrane dimensions at step 63800: {16.5653376365 -15.2714786712} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4636 4660 4747 4768 4792 4840 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9870 9918 10035 10047 10062 10095 10125 10200 10242 10275 10332 10389 10413 10416 10542 10575 10671 10740 10788 10797 14871 14874 14880 14889 14904 14925 14928 15054 15132 15165 15267 15300 15372 15492 15633 15768 15804 15828 16086 18949 18952 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 20863 21124 22009 23656 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4960 4966 5002 5062 5068 5077 5140 5200 5380 5548 5632 5803 5809 5875 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15039 15066 15087 15093 15177 15186 15249 15288 15357 15420 15486 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19123 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19624 19633 19717 19771 19861 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 32894 34726 34732 36588 36657 38140 38707 38875 39331 39532 43252 45274 TCL: Reassign waters to push at step: 63800 PRESSURE: 314800 329.416 -18.6703 -7.51031 -37.1007 196.194 282.448 84.9918 -27.7901 27.0558 GPRESSURE: 314800 351.137 -65.51 -56.1382 -38.5329 186.055 329.26 22.748 -13.2265 91.5146 PRESSAVG: 314800 18.6691 -134.79 -112.18 -18.7925 3.68713 -51.3923 61.261 -175.429 21.8263 GPRESSAVG: 314800 10.9931 -129.735 -109.267 -11.3249 19.3356 -56.0405 59.1653 -167.988 12.3995 ENERGY: 314800 2773.8881 12019.4093 6322.9182 252.5200 -122174.9071 2038.2473 721.7021 0.0000 30898.6069 -67147.6152 300.8860 -66935.0065 -66920.4222 301.4682 184.2220 209.5687 462023.0286 14.7275 14.2427 PRESSURE: 314850 -98.1981 -68.1384 -10.7696 -256.842 -98.8091 47.1167 -118.705 -141.99 448.92 GPRESSURE: 314850 -125.798 -138.222 -47.9496 -242.307 -83.91 -27.1928 -87.012 -381.06 548.469 PRESSAVG: 314850 -21.5528 155.847 -75.9708 49.0161 13.8262 171.329 -92.2684 -113.446 62.1059 GPRESSAVG: 314850 -15.937 155.225 -80.9144 40.1009 5.47162 176.896 -92.1902 -117.935 68.7329 ENERGY: 314850 2728.9414 12124.5918 6289.5402 239.0691 -122064.5353 1873.2602 751.3153 0.0000 30990.5463 -67067.2712 301.7813 -66852.5368 -66845.1190 301.2253 83.9709 112.9202 462023.0569 18.1264 19.4225 TCL: membrane dimensions at step 63900: {16.5492113771 -15.3056918115} TCL: Waters to push Up: 4435 4453 4564 4573 4594 4636 4660 4747 4768 4792 4840 4849 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9870 9918 10035 10047 10062 10095 10125 10200 10224 10242 10275 10332 10389 10413 10416 10527 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14904 14925 14928 14967 15054 15132 15165 15267 15300 15372 15492 15555 15633 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 20863 21124 22009 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4819 4855 4897 4909 4960 4966 5062 5068 5077 5140 5200 5224 5380 5548 5632 5803 5809 5875 9894 9903 9906 9909 9936 9954 10128 10188 10215 10350 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15177 15186 15249 15255 15288 15357 15420 15438 15486 15522 15525 15549 15552 15612 15615 15909 15984 16068 16077 16083 16104 18982 19021 19030 19060 19123 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19771 19861 19900 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 43252 45274 TCL: Reassign waters to push at step: 63900 PRESSURE: 314900 -42.1005 236.631 -255.272 -57.7804 328.154 -150.252 -463.506 8.30242 -214.077 GPRESSURE: 314900 103.1 263.796 -304.63 -70.4233 229.638 -221.075 -300.304 57.3533 -163.179 PRESSAVG: 314900 91.047 238.719 -24.014 -36.4706 14.8853 -67.2355 -197.656 -61.9309 -30.0065 GPRESSAVG: 314900 90.6309 232.503 -20.9986 -26.3031 21.9452 -65.5845 -195.546 -62.836 -35.5949 ENERGY: 314900 2847.5470 11924.3712 6375.1769 245.3947 -122280.7191 1891.2900 740.1702 0.0000 31157.2184 -67099.5506 303.4043 -66882.2921 -66883.3562 301.9296 23.9921 56.5195 461271.1996 25.3086 25.6604 PRESSURE: 314950 -131.498 -237.617 -394.524 -413.64 289.944 68.873 -40.4247 350.328 407.374 GPRESSURE: 314950 -117.948 -145.617 -390.374 -390.333 380.099 4.12475 -82.081 367.765 371.922 PRESSAVG: 314950 3.5301 57.4549 -356.147 -220.015 24.3881 -184.445 -270.676 28.6837 19.5893 GPRESSAVG: 314950 9.61689 49.5767 -356.111 -231.596 19.4156 -175.068 -266.725 23.1071 15.7357 ENERGY: 314950 2818.6091 12003.3254 6298.4282 265.8593 -122009.7003 1942.7046 734.7924 0.0000 30774.4576 -67171.5235 299.6771 -66953.1218 -66958.7343 301.4504 188.6065 211.3574 461599.8999 15.8358 14.9227 TCL: membrane dimensions at step 64000: {16.5918838419 -15.314608613} TCL: Waters to push Up: 4435 4453 4561 4564 4573 4594 4636 4660 4768 4792 4840 4849 4900 4915 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10020 10035 10047 10062 10095 10125 10200 10224 10242 10275 10389 10413 10416 10527 10542 10575 10662 10671 10788 10797 14871 14874 14880 14889 14925 14928 14967 15054 15060 15132 15165 15267 15300 15372 15492 15555 15633 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 21124 22009 23656 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4960 4966 5002 5062 5068 5077 5140 5200 5224 5380 5395 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10128 10188 10215 10350 10371 10383 10455 10461 10464 10509 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15177 15186 15249 15255 15288 15306 15357 15420 15438 15486 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16077 16083 18982 19021 19030 19060 19123 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19519 19531 19537 19633 19717 19861 19900 21421 22231 24142 24403 24907 24979 25393 25423 25456 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38707 38875 39331 39532 39796 43252 45274 TCL: Reassign waters to push at step: 64000 PRESSURE: 315000 -27.4887 19.981 -459.677 -78.6553 -236 -66.4073 94.1261 161.265 -814.731 GPRESSURE: 315000 1.69264 78.5479 -372.268 -42.8919 -240.629 -168.539 -102.273 62.1502 -753.076 PRESSAVG: 315000 -87.6329 -71.8192 -362.969 -234.263 2.15423 -150.742 77.1557 174.568 -23.1607 GPRESSAVG: 315000 -93.5251 -70.6876 -364.686 -225.726 12.2758 -147.041 81.2726 175.288 -23.3776 TIMING: 315000 CPU: 1809.28, 0.0277746/step Wall: 1809.28, 0.0277746/step, 1.44274 hours remaining, 87881 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 315000 2859.3390 12079.2270 6376.2641 255.2216 -122252.3140 1818.3236 737.6982 0.0000 30860.5577 -67265.6828 300.5155 -67050.3359 -67046.8555 300.3239 -359.4064 -330.6707 462617.8611 -36.2131 -34.8756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 WRITING COORDINATES TO DCD FILE AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 315050 404.683 -2.0303 -424.04 284.456 -247.631 -169.078 -277.362 -160.732 -260.383 GPRESSURE: 315050 475.806 -4.53629 -220.681 296.175 -220.781 -261.453 -229.804 -131.895 -245.555 PRESSAVG: 315050 83.5462 63.1096 -427.683 114.475 45.0842 -259.215 11.2459 -120.791 -64.5603 GPRESSAVG: 315050 83.3706 73.7129 -425.457 103.144 36.0331 -275.557 16.0965 -116.524 -60.0805 ENERGY: 315050 2838.0829 11966.4934 6370.8563 246.4970 -122335.1606 1961.8254 734.6975 0.0000 30912.8582 -67303.8499 301.0248 -67093.1618 -67073.5819 300.5862 -34.4439 3.1569 462400.4061 21.3567 19.7744 TCL: membrane dimensions at step 64100: {16.5332625783 -15.3350122258} TCL: Waters to push Up: 4435 4453 4501 4549 4564 4573 4594 4636 4660 4768 4792 4840 4849 4900 4915 5083 5218 5233 5284 5422 5470 5533 5611 5737 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10020 10035 10047 10062 10095 10125 10200 10242 10275 10389 10413 10416 10527 10575 10662 10671 10797 14871 14874 14880 14889 14925 14928 14967 15054 15132 15165 15225 15267 15300 15372 15492 15555 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 20863 21406 22009 23656 25804 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4960 4966 5062 5068 5077 5140 5200 5224 5323 5380 5395 5548 5632 5803 5809 9903 9906 9909 9936 9954 10128 10188 10215 10350 10371 10383 10455 10461 10464 10509 10560 10563 10584 10596 10617 10698 10821 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15177 15186 15249 15288 15357 15420 15438 15486 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19123 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19771 19861 21421 22231 24142 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 32894 34726 34732 36588 36657 38707 38875 39331 39532 39796 43252 45274 TCL: Reassign waters to push at step: 64100 PRESSURE: 315100 -335.832 221.015 361.893 422.648 -67.3844 -240.914 -134.483 -429.531 100.966 GPRESSURE: 315100 -283.921 403.289 352.892 388.083 -13.1664 -249.349 -84.7596 -305.942 78.6675 PRESSAVG: 315100 -89.7164 25.2902 -102.689 293.123 39.7551 -58.9881 -301.256 -184.23 8.59812 GPRESSAVG: 315100 -91.3885 21.8398 -93.5572 300.677 46.4645 -55.7401 -302.11 -179.358 -0.906719 ENERGY: 315100 2714.8230 11963.7851 6312.0414 242.5228 -121837.2800 1583.6977 757.0317 0.0000 30842.8558 -67420.5225 300.3431 -67207.6133 -67197.1557 299.6490 -100.7500 -72.8067 462876.3985 -13.7877 -15.2769 PRESSURE: 315150 -162.08 -20.2142 77.2453 114.629 -201.69 108.758 -377.345 195.502 56.8849 GPRESSURE: 315150 -48.7147 -121.238 -63.3096 123.757 -236.217 -1.55271 -259.364 276.534 37.4975 PRESSAVG: 315150 -46.4204 -18.1834 204.409 192.09 -64.5867 -166.563 -318.026 -289.333 46.1667 GPRESSAVG: 315150 -53.7742 -19.1837 187.497 188.358 -64.6931 -172.553 -314.679 -288.998 48.7642 ENERGY: 315150 2818.7055 12064.2105 6354.4264 238.6024 -122064.7665 1614.9123 727.2383 0.0000 30730.4328 -67516.2384 299.2484 -67301.4135 -67300.1993 299.5292 -102.2950 -82.4779 462605.5394 -21.6135 -23.2344 TCL: membrane dimensions at step 64200: {16.5283819924 -15.3425494464} TCL: Waters to push Up: 4435 4453 4501 4564 4573 4594 4636 4660 4768 4792 4840 4849 4900 4915 5020 5056 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10125 10200 10224 10275 10389 10413 10527 10575 10671 10740 10788 10797 14871 14874 14880 14889 14925 14928 14967 15054 15132 15165 15225 15267 15300 15372 15492 15633 15768 15804 16086 18949 18979 19015 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 21124 21406 22009 23656 25804 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5077 5140 5200 5224 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10128 10188 10215 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15039 15066 15087 15093 15177 15186 15249 15255 15288 15357 15420 15471 15486 15522 15525 15549 15552 15612 15615 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19771 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38707 38875 39331 39532 39796 43252 TCL: Reassign waters to push at step: 64200 PRESSURE: 315200 -84.7346 371.523 467.572 160.162 79.6527 -423.439 232.75 -34.8899 234.336 GPRESSURE: 315200 -85.3884 343.389 507.952 39.6455 163.438 -465.592 145.055 102.817 204.665 PRESSAVG: 315200 -34.1776 136.468 192.249 134.603 -35.9683 -154.977 -175.619 73.8152 -42.508 GPRESSAVG: 315200 -33.973 136.408 207.406 139.074 -40.8288 -149.355 -179.514 65.7511 -41.2179 ENERGY: 315200 2797.9440 12148.6281 6381.0754 243.2628 -122388.4929 1937.9469 753.6535 0.0000 30659.5037 -67466.4786 298.5577 -67250.3777 -67257.3229 299.3622 76.4179 94.2382 462531.6796 -37.5513 -38.6732 PRESSURE: 315250 221.977 423.718 56.8848 212.459 -282.627 -65.6627 292.926 375.479 27.5398 GPRESSURE: 315250 404.538 516.199 76.5395 214.992 -215.497 -102.206 220.35 385.087 -120.506 PRESSAVG: 315250 22.9813 340.43 162.994 118.976 13.209 -63.7323 179.931 354.173 -54.4636 GPRESSAVG: 315250 23.4123 347.946 162.323 109.385 16.5969 -61.577 172.473 358.199 -61.6166 ENERGY: 315250 2875.2859 12008.5385 6346.1356 264.5254 -122129.8998 1729.0454 724.4390 0.0000 30785.6493 -67396.2806 299.7860 -67179.4933 -67186.5818 299.2323 -11.0370 22.8450 462492.0300 -6.0911 -7.2025 TCL: membrane dimensions at step 64300: {16.5402180666 -15.3256289244} TCL: Waters to push Up: 4435 4453 4549 4561 4564 4573 4594 4660 4747 4768 4792 4840 4849 4900 4915 5020 5056 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10020 10035 10047 10062 10095 10125 10224 10275 10332 10389 10413 10527 10575 10671 10797 14871 14874 14880 14889 14925 14928 15042 15054 15132 15165 15225 15267 15300 15372 15492 15633 15768 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 20485 20863 21124 21406 22009 23656 25804 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4738 4741 4777 4819 4855 4897 4909 4921 4960 4966 5062 5077 5140 5200 5224 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10128 10188 10215 10248 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15087 15093 15177 15186 15249 15255 15288 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19123 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19771 19861 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38707 38875 39331 39532 39796 40021 43252 TCL: Reassign waters to push at step: 64300 PRESSURE: 315300 -530.527 274.229 -93.458 308.557 -99.194 166.96 276.057 265.693 -55.2401 GPRESSURE: 315300 -492.867 315.439 -139.902 351.065 -62.0413 277.015 223.134 272.731 -34.7522 PRESSAVG: 315300 21.0219 150.605 -61.2727 52.986 44.2731 30.6074 283.317 284.455 3.64332 GPRESSAVG: 315300 29.8918 142.355 -59.8975 67.8146 44.9008 21.6064 294.524 275.391 -4.63011 ENERGY: 315300 2861.3682 12094.8583 6431.3419 249.3071 -122183.6081 1836.3593 731.5587 0.0000 30658.9474 -67319.8672 298.5522 -67103.6326 -67107.7083 299.6960 -228.3205 -196.5536 462889.5825 22.9794 23.3875 PRESSURE: 315350 91.8749 142.781 -333.246 451.708 -231.516 172.947 -81.2934 -193.417 380.192 GPRESSURE: 315350 41.1346 120.948 -437.831 432.77 -147.19 305.956 -142.936 -256.924 367.042 PRESSAVG: 315350 23.4936 31.1776 -291.326 233.415 -39.5549 229.34 36.4057 108.28 -12.5298 GPRESSAVG: 315350 13.5068 25.4086 -292.592 235.673 -39.7359 240.52 34.8674 107.602 2.04217 ENERGY: 315350 2746.6007 12209.6653 6379.3020 266.2164 -121972.8865 1803.4425 726.5077 0.0000 30730.7173 -67110.4347 299.2511 -66894.8722 -66893.4708 300.0925 80.1837 86.9956 462346.0258 -9.5304 -8.0623 LDB: TIME 1829.41 LOAD: AVG 2.59448 MAX 2.70386 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691832 LDB: TIME 1829.41 LOAD: AVG 2.59448 MAX 2.64631 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.691832 TCL: membrane dimensions at step 64400: {16.5291068808 -15.3708964371} TCL: Waters to push Up: 4435 4453 4501 4549 4564 4573 4594 4660 4747 4768 4792 4840 4849 4900 4915 5020 5056 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10224 10242 10275 10332 10413 10527 10575 10671 10740 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15132 15165 15267 15300 15372 15492 15555 15768 15804 16086 18979 19018 19114 19117 19126 19132 19186 19270 19300 19540 20485 21124 21406 22009 23656 25804 30834 30867 30921 30945 32792 32819 34633 34744 36558 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5323 5380 5395 5548 5632 5803 5809 9903 9906 9909 9936 9954 10128 10188 10215 10350 10371 10383 10455 10461 10464 10509 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15087 15093 15177 15186 15249 15255 15288 15357 15420 15471 15486 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19090 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19771 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36744 37252 38140 38707 38875 39331 39532 39796 40021 43252 45274 TCL: Reassign waters to push at step: 64400 PRESSURE: 315400 -75.2821 79.0911 -239.196 48.4262 -301.121 165.267 -104.06 -450.496 -152.342 GPRESSURE: 315400 43.1585 -4.03505 -215.696 -5.66064 -288.031 245.563 -88.2519 -604.276 -179.551 PRESSAVG: 315400 -22.3693 -82.8832 -202.484 73.2878 51.8622 325.892 18.9752 -277.641 22.8412 GPRESSAVG: 315400 -12.4163 -86.023 -199.77 64.6609 55.3017 320.39 17.843 -287.792 19.2514 ENERGY: 315400 2775.7883 12239.4880 6365.6494 256.1728 -122061.6016 1759.5588 744.1169 0.0000 30826.1683 -67094.6592 300.1806 -66877.0154 -66881.3732 299.7681 -176.2484 -141.4746 461651.8123 17.4447 20.7123 PRESSURE: 315450 625.258 180.65 463.669 -16.5325 -5.83677 66.8899 442.113 -387.867 -297.31 GPRESSURE: 315450 431.426 110.224 517.708 215.26 124.16 -49.7999 439.571 -254.359 -176.723 PRESSAVG: 315450 72.7385 108.374 -31.8123 -33.7775 131.203 306.33 -16.3317 -226.39 81.8995 GPRESSAVG: 315450 72.3128 110.723 -43.0302 -31.1341 130.261 310.654 -14.8603 -215.843 81.4838 ENERGY: 315450 2772.8569 12069.4361 6305.5125 257.2854 -122366.5135 2018.4563 728.2372 0.0000 31047.2212 -67167.5079 302.3332 -66950.1555 -66950.6315 300.1368 107.3704 126.2875 460570.3950 95.2805 94.6858 TCL: membrane dimensions at step 64500: {16.5425285471 -15.3876806833} TCL: Waters to push Up: 4435 4453 4501 4549 4564 4573 4594 4636 4660 4768 4792 4840 4900 4915 5020 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10020 10035 10047 10062 10095 10125 10200 10242 10275 10332 10413 10527 10575 10671 10797 10851 14871 14874 14880 14889 14925 14928 14967 15036 15042 15054 15060 15132 15165 15225 15267 15300 15372 15492 15555 15633 15768 15804 15828 16086 18979 19018 19114 19117 19126 19132 19186 19270 19300 20485 20818 21088 21124 22009 23656 25804 30729 30834 30867 30921 30945 32792 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4462 4585 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5077 5140 5200 5224 5323 5548 5632 5803 5809 9903 9906 9909 9936 9954 10128 10188 10215 10350 10371 10383 10455 10461 10464 10509 10560 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15177 15186 15249 15255 15288 15357 15420 15486 15489 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 22231 23392 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 36744 37252 38707 38875 39331 39532 39796 40021 43252 45274 TCL: Reassign waters to push at step: 64500 PRESSURE: 315500 -131.275 165.872 74.1466 -143.484 306.162 -65.8946 278.092 -189.667 71.9717 GPRESSURE: 315500 -141.237 267.207 174.447 -83.3592 389.989 45.9785 311.717 -260.795 132.218 PRESSAVG: 315500 -9.50133 163.784 214.695 -78.7756 -38.8681 11.1061 290.551 -308.315 -26.621 GPRESSAVG: 315500 -17.4496 164.877 213.415 -76.9755 -32.9279 2.41133 305.841 -299.201 -25.3654 TIMING: 315500 CPU: 1823.32, 0.0280801/step Wall: 1823.32, 0.0280801/step, 1.45471 hours remaining, 87727 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 315500 2810.2269 12159.8981 6323.2637 262.2185 -122135.8823 1779.1620 731.7467 0.0000 30894.2607 -67175.1057 300.8437 -66956.4071 -66961.3157 301.4142 82.2861 126.9903 460698.3224 -24.9968 -25.2477 PRESSURE: 315550 -231.483 119.03 -69.389 -115.716 -157.769 -315.314 104.106 91.2601 59.3482 GPRESSURE: 315550 -129.555 -15.5627 -237.852 -55.5586 -247.189 -270.246 -113.772 131.977 94.578 PRESSAVG: 315550 -36.9391 324.072 -14.1626 35.0113 -81.4277 -203.515 227.744 -93.9513 -9.28728 GPRESSAVG: 315550 -33.145 323.44 -8.40704 39.146 -90.4239 -206.018 216.154 -103.694 -5.89653 ENERGY: 315550 2792.5309 12188.0652 6326.6384 255.2700 -122001.7592 1789.1510 735.4452 0.0000 30659.4718 -67255.1868 298.5573 -67038.1571 -67036.7856 299.5938 -109.9677 -94.0555 461492.8219 -42.5514 -43.1552 TCL: membrane dimensions at step 64600: {16.5392676828 -15.4139996267} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4636 4660 4726 4768 4792 4840 4900 4915 5020 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10200 10224 10242 10275 10332 10413 10527 10575 10662 10671 10797 14871 14874 14880 14889 14925 14928 14967 15042 15054 15132 15165 15225 15267 15372 15492 15768 15804 16086 18979 19018 19114 19117 19126 19132 19270 19300 19540 20485 20818 21124 22009 23656 25804 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4819 4855 4897 4909 4921 4960 4966 5062 5068 5077 5140 5200 5224 5323 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10287 10350 10371 10383 10455 10461 10464 10545 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15177 15186 15249 15255 15288 15357 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19771 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 32894 34726 34732 36588 36657 37252 38140 38707 38875 39331 39532 39796 43252 45274 TCL: Reassign waters to push at step: 64600 PRESSURE: 315600 82.091 -86.5134 29.7977 -46.6612 -4.84917 -201.744 -394.135 485.472 203.782 GPRESSURE: 315600 149.718 23.2914 -94.0706 -38.0359 -44.7204 -158.448 -300.909 333.48 264.005 PRESSAVG: 315600 32.972 93.0148 -103.182 7.52701 49.3583 -225.719 -204.636 337.341 36.051 GPRESSAVG: 315600 37.5439 90.1517 -102.265 4.66575 52.0453 -222.605 -204.733 349.868 33.9213 ENERGY: 315600 2834.8069 12093.3774 6384.9561 243.6864 -122234.6501 1996.5535 751.6193 0.0000 30788.8228 -67140.8276 299.8169 -66922.6879 -66930.2231 299.9192 93.6747 123.0007 461261.3707 39.4605 41.1702 PRESSURE: 315650 -128.366 -5.03204 -20.7925 464.469 -422.945 -18.4442 -534.873 18.4103 -656.988 GPRESSURE: 315650 -72.7843 36.3106 11.3488 389 -491.24 -22.2853 -532.484 -29.5774 -558.187 PRESSAVG: 315650 4.93223 -12.5185 66.285 279.201 -92.7683 -96.3697 -489.467 290.889 -33.8624 GPRESSAVG: 315650 4.0644 -1.74309 77.8755 275.64 -100.079 -110.075 -482.602 280.359 -26.4186 ENERGY: 315650 2821.4601 11977.7048 6362.6004 270.1181 -121599.8161 1579.8202 735.5612 0.0000 30608.4410 -67244.1102 298.0604 -67028.1501 -67023.7995 299.3114 -402.7665 -374.0707 462892.8933 -40.5662 -40.8111 TCL: membrane dimensions at step 64700: {16.5449196615 -15.4124953264} TCL: Waters to push Up: 4435 4453 4489 4549 4564 4573 4594 4660 4726 4768 4792 4840 4900 4915 5020 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10020 10035 10047 10062 10095 10125 10200 10224 10242 10275 10332 10389 10413 10527 10662 10671 10797 14871 14874 14880 14889 14925 14928 14967 15042 15054 15132 15165 15225 15267 15345 15372 15492 15555 15633 15768 15804 16086 18979 19018 19114 19117 19126 19132 19270 19300 20485 20818 21088 21124 22009 23656 25804 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4552 4585 4651 4654 4738 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15087 15093 15177 15249 15255 15288 15357 15363 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19060 19090 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 37252 38140 38707 38875 39331 39532 39796 43252 45274 TCL: Reassign waters to push at step: 64700 PRESSURE: 315700 504.431 -293.32 576.764 114.743 261.185 239.779 81.4545 -303.892 255.053 GPRESSURE: 315700 512.012 -203.255 557.548 55.5534 303.099 226.844 54.5632 -210.342 277.383 PRESSAVG: 315700 99.2584 -220.618 250.233 264.233 -17.0839 28.8803 -297.243 -283.038 108.982 GPRESSAVG: 315700 98.0647 -226.578 230.708 263.134 -15.0843 47.3619 -296.814 -276.032 108.064 ENERGY: 315700 2759.7674 12123.3562 6307.4332 269.1122 -122111.7695 1866.8611 744.1072 0.0000 30854.4181 -67186.7141 300.4557 -66968.0463 -66975.1950 300.0710 340.2234 364.1645 461273.1185 63.7189 63.6814 PRESSURE: 315750 42.2936 86.6384 135.504 -39.9438 192.74 654.055 347.088 33.0558 -536.4 GPRESSURE: 315750 90.2502 131.861 96.4041 -63.5874 237.422 665.01 325.723 -141.56 -559 PRESSAVG: 315750 19.8462 -87.5165 154.774 60.4866 22.8844 411.5 25.2266 -225.303 -52.256 GPRESSAVG: 315750 16.3395 -90.2217 161.786 72.4159 25.1109 407.647 25.404 -227.678 -55.9875 ENERGY: 315750 2733.0185 11986.6467 6357.2670 267.3663 -121881.3432 1658.5043 722.1667 0.0000 30960.1451 -67196.2286 301.4853 -66984.1989 -66964.6332 300.1039 -100.4553 -77.1091 461568.5507 -3.1751 -4.8457 TCL: membrane dimensions at step 64800: {16.5626388815 -15.3997418486} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4660 4768 4792 4840 4900 4915 5020 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10020 10035 10047 10062 10125 10224 10242 10275 10332 10413 10416 10527 10575 10671 10797 14871 14874 14880 14889 14925 14928 15042 15054 15132 15165 15225 15267 15300 15372 15492 15555 15633 15768 15804 16086 18979 19018 19114 19117 19126 19132 19270 19300 19711 20485 20818 21124 22009 23656 25804 30867 30921 30945 32792 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10509 10545 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14913 14949 14955 15039 15066 15087 15093 15177 15186 15249 15255 15288 15306 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19090 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19900 22231 22462 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28519 30876 30882 34726 34732 36588 36657 37252 38140 38707 38875 39331 39532 39796 40021 43252 45274 TCL: Reassign waters to push at step: 64800 PRESSURE: 315800 -90.8141 257.127 -169.449 -183.754 176.776 158.835 430.433 111.515 -218.755 GPRESSURE: 315800 9.79865 317.637 10.8809 -278.363 115.215 119.338 247.492 140.918 -171.201 PRESSAVG: 315800 66.3379 193.027 -96.7751 -162.855 20.7012 317.068 318.493 -60.0294 -47.3485 GPRESSAVG: 315800 69.891 190.88 -101.766 -172.677 18.3365 319.073 314.341 -59.7743 -45.8481 ENERGY: 315800 2855.4892 12059.4891 6343.6358 262.9295 -122015.1476 1847.1924 742.1893 0.0000 30701.1805 -67203.0417 298.9635 -66986.1864 -66987.9195 299.3836 -44.2645 -15.3956 461851.4151 13.2302 14.1265 PRESSURE: 315850 -40.6841 -18.1997 -200.482 -268.558 172.179 -177.279 399.809 92.106 -319.736 GPRESSURE: 315850 -35.3717 -67.5383 -344.052 -125.866 240.212 -117.503 686.475 160.282 -324.02 PRESSAVG: 315850 -34.5715 103.678 -251.015 -281.864 -38.8318 23.9075 436.419 154.468 58.9412 GPRESSAVG: 315850 -39.1675 96.4097 -246.651 -278.937 -34.9755 22.4744 440.944 163.885 65.8631 ENERGY: 315850 2712.1944 12015.5460 6372.8552 253.9049 -121921.0683 1827.2349 743.2438 0.0000 30959.6059 -67036.4834 301.4800 -66816.6546 -66830.7796 300.5033 -62.7470 -39.7263 462577.1271 -4.8207 -2.7600 TCL: membrane dimensions at step 64900: {16.5302645812 -15.3635251294} TCL: Waters to push Up: 4435 4453 4489 4549 4564 4573 4594 4636 4660 4726 4747 4768 4792 4840 4900 4915 5056 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10125 10224 10242 10275 10332 10413 10416 10575 10671 10797 14871 14874 14880 14889 14925 14928 14967 15042 15054 15132 15165 15225 15267 15300 15372 15492 15768 15804 16086 18979 19018 19114 19117 19126 19132 19270 19300 20485 21124 22009 23656 25804 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4819 4855 4897 4909 4921 4960 4966 5062 5068 5077 5140 5200 5323 5380 5548 5632 5803 5809 5875 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10509 10545 10560 10563 10584 10590 10596 10617 10698 10722 10977 11004 14886 14913 14949 14955 15039 15066 15087 15093 15177 15186 15249 15255 15288 15306 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19090 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19861 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 37252 38140 38707 38875 39331 39532 39796 40021 43252 43678 TCL: Reassign waters to push at step: 64900 PRESSURE: 315900 -132.511 -150.506 -145.514 38.5166 -80.6314 -310.973 -146.85 -253.367 101.853 GPRESSURE: 315900 -5.21495 -130.324 -103.172 34.0547 -115.576 -198.297 -121.995 -355.947 57.5411 PRESSAVG: 315900 -10.7062 -97.1664 -235.589 -79.6849 -11.0392 -136.959 51.7595 94.583 -1.18462 GPRESSAVG: 315900 -13.7318 -91.6457 -236.938 -76.1085 -6.42092 -127.383 46.4149 83.1463 -4.94609 ENERGY: 315900 2759.5712 12033.2529 6331.8708 242.0900 -122117.7195 1978.1339 703.6426 0.0000 30881.2068 -67187.9513 300.7166 -66973.7910 -66964.8406 300.1306 -37.0964 -21.0832 462337.4341 -7.6433 -8.3663 PRESSURE: 315950 571.127 -291.123 -20.6286 -27.4059 592.67 97.2034 -385.905 -174.819 335.077 GPRESSURE: 315950 571.669 -405.99 3.65303 -63.3021 656.217 -16.8093 -445.073 -17.0783 412.145 PRESSAVG: 315950 -69.2951 -75.1847 -149.091 199.464 10.8788 40.9999 -396.544 -119.853 12.8816 GPRESSAVG: 315950 -71.2357 -74.9696 -148.841 190.08 7.02367 33.9079 -403.442 -120.129 21.8763 ENERGY: 315950 2763.0359 12064.6518 6377.6294 246.5199 -121913.4052 1889.7588 715.2348 0.0000 30725.2320 -67131.3427 299.1977 -66915.0895 -66916.8877 300.2053 499.6245 546.6771 462963.1757 -15.1782 -14.1119 TCL: membrane dimensions at step 65000: {16.5614904889 -15.3328237609} TCL: Waters to push Up: 4435 4453 4489 4549 4564 4573 4594 4636 4660 4768 4792 4840 4849 4900 4915 5056 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10200 10224 10242 10275 10332 10389 10413 10416 10575 10671 10797 14871 14874 14880 14889 14925 14928 15042 15054 15060 15120 15132 15165 15267 15345 15372 15492 15633 15768 15804 15828 16086 18979 19018 19114 19117 19126 19132 19270 19300 19711 20485 21124 22009 23656 25804 30729 30834 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5323 5380 5548 5632 5803 5809 5875 9903 9906 9909 9936 9954 10188 10215 10350 10371 10383 10455 10461 10464 10545 10560 10563 10584 10596 10617 10698 10977 11004 14886 14913 14931 14949 14955 15039 15045 15066 15087 15093 15177 15186 15249 15255 15288 15306 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19090 19123 19147 19150 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19861 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 37252 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 65000 WRITING COORDINATES TO DCD FILE AT STEP 316000 WRITING COORDINATES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316000 653.79 -80.597 -355.357 -186.655 -215.097 80.9452 -417.348 -192.802 154.593 GPRESSURE: 316000 583.806 -36.5014 -384.843 -137.778 -162.707 189.825 -335.262 -248.08 194.802 PRESSAVG: 316000 61.6516 -87.1608 -58.9154 -5.13351 -26.3554 181.219 -295.228 -131.293 -9.11875 GPRESSAVG: 316000 62.2094 -88.2382 -53.4392 -1.04541 -20.2695 175.749 -289.584 -116.931 -11.0173 TIMING: 316000 CPU: 1837.17, 0.0277095/step Wall: 1837.17, 0.0277095/step, 1.43166 hours remaining, 88024 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 316000 2778.3916 11974.1289 6375.6510 262.2036 -122264.7183 2152.9755 728.1151 0.0000 30819.0443 -67174.2083 300.1112 -66960.7198 -66952.0106 298.9921 197.7621 205.3005 462666.7598 8.7258 10.3075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 316000 PRESSURE: 316050 -202.979 144.718 -198.102 -171.603 -481.685 159.581 -17.5199 363.746 -424.505 GPRESSURE: 316050 -20.719 108.669 -172.38 -253.955 -541.313 170.725 60.8069 328.846 -433.232 PRESSAVG: 316050 -98.5961 199.958 -170.794 -34.8992 -18.3032 75.7636 -58.2829 -10.9533 -9.97247 GPRESSAVG: 316050 -93.3084 209.583 -176.478 -39.9526 -31.3198 78.1207 -53.4722 -30.2067 -10.3404 ENERGY: 316050 2849.3116 11989.2277 6308.8278 262.0514 -121916.1182 1832.1631 723.3820 0.0000 30795.5633 -67155.5913 299.8826 -66939.5610 -66938.3078 300.9221 -369.7228 -331.7546 463283.2401 -42.2906 -44.9895 TCL: membrane dimensions at step 65100: {16.5414643252 -15.3080010629} TCL: Waters to push Up: 4435 4453 4489 4549 4564 4573 4594 4636 4660 4768 4792 4840 4900 4915 5056 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10200 10242 10275 10413 10416 10575 10662 10671 10797 10968 14871 14874 14880 14889 14925 14928 15042 15054 15120 15132 15165 15267 15300 15372 15492 15555 15633 15768 15804 16086 18979 19018 19114 19117 19126 19132 19270 19300 19540 19711 20485 21088 21124 22009 23656 25804 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4528 4585 4651 4654 4738 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5323 5380 5548 5632 5803 5809 5911 9903 9906 9909 9936 9954 10188 10215 10350 10383 10461 10464 10545 10560 10563 10584 10596 10617 10698 10722 11004 14913 14949 14955 15039 15066 15087 15093 15177 15186 15249 15255 15288 15357 15363 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19090 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 37252 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 65100 PRESSURE: 316100 501.899 276.389 -131.615 29.4451 -41.4727 -57.1295 -92.4927 436.023 569.942 GPRESSURE: 316100 530.057 330.153 -139.488 -146.249 -1.61276 -57.2181 60.9889 378.611 591.077 PRESSAVG: 316100 67.7408 -12.4409 -166.115 -300.373 7.90394 -76.1829 -25.3728 302.896 -71.9884 GPRESSAVG: 316100 72.8117 -17.5857 -155.743 -300.839 5.14763 -77.8661 -26.1465 311.185 -69.4381 ENERGY: 316100 2753.5850 12086.3624 6378.5129 260.4361 -122049.8232 2009.2398 728.8897 0.0000 30819.5731 -67013.2242 300.1164 -66798.0005 -66792.9763 301.2336 343.4559 373.1737 463079.1582 1.2188 2.8404 PRESSURE: 316150 -80.5842 52.2177 -221.973 -30.0719 32.682 -205.019 -208.917 -0.598542 -863.191 GPRESSURE: 316150 -139.488 285.644 -166.793 -118.984 25.3937 -118.752 -54.9945 -32.4312 -771.52 PRESSAVG: 316150 19.8681 65.6707 -18.9161 -91.6434 2.18491 -138.433 -14.3327 202.997 76.3639 GPRESSAVG: 316150 10.4761 75.4317 -23.7554 -93.2176 11.552 -133.658 -8.69286 199.733 72.8669 ENERGY: 316150 2755.8957 11997.8718 6391.3192 257.5494 -121740.9041 1653.9640 724.2825 0.0000 30996.2873 -66963.7342 301.8372 -66749.9305 -66740.8263 301.1714 -303.6979 -295.2050 464234.5962 32.8057 31.6316 TCL: membrane dimensions at step 65200: {16.5587865524 -15.3022170114} TCL: Waters to push Up: 4435 4453 4489 4549 4564 4573 4594 4636 4660 4768 4792 4840 4900 4915 5056 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10200 10224 10242 10275 10413 10416 10575 10662 10671 10797 10968 14871 14874 14880 14889 14925 14928 15042 15054 15120 15132 15165 15267 15300 15372 15492 15633 15768 15804 16086 18979 19018 19114 19117 19126 19132 19270 19300 19540 19711 20485 21088 21124 22009 25804 30729 30834 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5323 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10287 10350 10383 10461 10464 10545 10560 10563 10584 10596 10617 10698 10722 10821 10920 11004 14913 14949 15039 15045 15066 15087 15093 15177 15186 15249 15255 15288 15357 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 18982 19021 19030 19060 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 37252 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 65200 PRESSURE: 316200 -225.469 -490.643 -65.4112 -419.952 -197.818 114.804 76.4573 -18.2585 -285.301 GPRESSURE: 316200 -130.029 -488.937 -108.548 -285.522 -255.052 161.087 6.79734 16.9373 -225.873 PRESSAVG: 316200 68.6918 -73.1862 -72.6977 -91.3066 10.7562 -26.4779 43.7548 -33.5921 5.51967 GPRESSAVG: 316200 72.0786 -78.9667 -73.0986 -87.4523 3.29494 -30.7893 34.1579 -23.46 10.4477 ENERGY: 316200 2733.5900 12031.5649 6398.9388 274.7492 -122076.7106 1897.3914 710.9509 0.0000 31039.4355 -66990.0900 302.2574 -66777.3662 -66764.5116 300.5991 -236.1958 -203.6515 463716.4005 28.3226 28.6071 PRESSURE: 316250 -170.468 -74.12 165.3 116.347 -41.2468 -461.43 212.515 -610.421 172.51 GPRESSURE: 316250 -95.1697 -318.375 67.2469 54.584 4.67394 -407.756 202.658 -419.319 99.0093 PRESSAVG: 316250 -27.9702 -213.443 -131.889 -55.4365 4.21986 -104.79 -32.3324 -225.742 11.0037 GPRESSAVG: 316250 -20.6163 -219.443 -131.477 -54.8659 2.07296 -108.63 -29.3939 -220.479 -2.94688 ENERGY: 316250 2726.7419 12079.4184 6357.5947 243.1023 -121702.8200 1641.9891 726.7032 0.0000 30923.0542 -67004.2164 301.1241 -66790.8303 -66782.7754 301.1242 -13.0683 2.8379 462934.0803 -4.2489 -7.1634 TCL: membrane dimensions at step 65300: {16.5800738149 -15.27753276} TCL: Waters to push Up: 4435 4453 4489 4549 4564 4573 4594 4636 4660 4768 4792 4840 4900 4915 5020 5056 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9870 9918 10035 10047 10062 10200 10224 10242 10275 10413 10416 10527 10575 10671 10797 14871 14874 14880 14889 14925 14928 15042 15054 15120 15132 15165 15225 15267 15345 15372 15492 15633 15768 15804 15828 16086 18979 19018 19114 19117 19126 19132 19270 19540 19711 20485 21088 21124 22009 25804 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5323 5548 5632 5803 5809 5911 9903 9906 9909 9936 9954 10188 10215 10350 10383 10455 10461 10464 10509 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15039 15066 15087 15093 15177 15186 15249 15255 15288 15396 15420 15438 15471 15486 15522 15525 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 32894 34726 34732 36588 36657 37252 38140 38707 38875 39331 39532 40021 43252 43678 TCL: Reassign waters to push at step: 65300 PRESSURE: 316300 -407.991 445.572 498.011 298.327 -218.775 392.973 -65.9102 204.632 -318.662 GPRESSURE: 316300 -492.859 437.669 546.289 133.637 -214.891 437.784 -92.932 108.102 -220.593 PRESSAVG: 316300 -59.7971 84.4645 437.31 122.94 -52.6453 198.514 140.909 58.4277 83.398 GPRESSAVG: 316300 -63.4003 82.8401 442.569 119.537 -52.1206 207.575 137.474 50.9672 93.1397 ENERGY: 316300 2860.8774 12076.9293 6439.9455 249.1361 -122064.5083 1837.3584 731.1935 0.0000 30926.2380 -66942.8302 301.1551 -66725.6471 -66731.5682 301.3260 -315.1426 -309.4477 463057.7931 -9.6814 -7.4604 PRESSURE: 316350 17.2671 -3.4717 238.048 -292.131 -131.199 313.138 243.027 174.67 125.963 GPRESSURE: 316350 57.6746 14.0391 290.272 -290.941 -72.7152 356.544 363.001 161.903 98.3304 PRESSAVG: 316350 23.5498 173.306 314.389 -58.7107 81.1055 290.173 -45.1175 98.8917 10.0451 GPRESSAVG: 316350 21.6783 177.557 300.307 -57.4637 81.5159 276.865 -32.2567 101.933 13.1934 ENERGY: 316350 2686.6598 12026.3653 6338.5245 245.9812 -121957.3071 1952.0582 736.8978 0.0000 31050.2772 -66920.5431 302.3630 -66704.3778 -66706.3315 301.7635 4.0103 27.7633 462806.5640 38.2335 38.7959 TCL: membrane dimensions at step 65400: {16.5965007241 -15.3276933608} TCL: Waters to push Up: 4435 4453 4489 4549 4561 4564 4573 4594 4636 4660 4669 4768 4792 4840 4849 4900 4915 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10200 10224 10242 10275 10413 10416 10575 10671 10797 14871 14874 14880 14889 14925 14928 14967 15042 15054 15120 15132 15165 15225 15267 15372 15492 15633 15768 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19540 19711 20485 21124 22009 25804 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5062 5068 5077 5140 5200 5224 5323 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10350 10371 10383 10455 10461 10464 10509 10545 10560 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14886 14913 14949 15039 15045 15066 15087 15093 15177 15186 15249 15255 15282 15288 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 18982 19021 19030 19060 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 37252 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 65400 PRESSURE: 316400 153.339 182.983 -320.637 186.48 -307.387 -96.3211 181.548 -162.048 532.799 GPRESSURE: 316400 153.417 387.237 -286.395 24.2449 -294.207 -140.676 130.74 -228.938 555.113 PRESSAVG: 316400 -11.059 131.958 -176.132 -18.2762 -13.6299 138.948 155.004 -5.35425 11.5423 GPRESSAVG: 316400 -2.64044 135.786 -156.481 -33.3472 -14.389 145.45 135.646 -10.9383 6.47591 ENERGY: 316400 2823.2658 11929.5117 6399.2646 234.5021 -121760.6436 1764.8034 741.1801 0.0000 30964.4347 -66903.6812 301.5270 -66688.5756 -66689.4495 301.3714 126.2506 138.1081 462830.0748 -4.3822 -3.5179 PRESSURE: 316450 398.049 -546.466 -385.902 -139.651 -305.566 -380.382 -165.621 -351.937 -267.656 GPRESSURE: 316450 436.193 -537.357 -519.708 -148.693 -345.512 -289.545 -37.1653 -302.735 -152.457 PRESSAVG: 316450 85.4864 -136.962 -389.644 72.1978 86.7867 -31.1174 -24.9673 -19.2884 21.2591 GPRESSAVG: 316450 78.4033 -136.166 -391.549 91.1649 84.9637 -31.2307 -23.146 -23.0579 32.6626 ENERGY: 316450 2679.4480 11931.5693 6346.1220 250.8893 -121825.2916 1959.2397 715.6163 0.0000 31084.7455 -66857.6615 302.6986 -66645.0972 -66638.3229 301.5929 -58.3907 -20.5920 463361.1185 64.5107 65.3432 TCL: membrane dimensions at step 65500: {16.6263740555 -15.3849976549} TCL: Waters to push Up: 4435 4453 4489 4549 4561 4564 4573 4594 4636 4660 4669 4768 4792 4840 4846 4849 4900 4915 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10200 10224 10242 10275 10413 10416 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15345 15372 15492 15633 15768 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19540 19711 20485 21088 22009 25804 25921 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4738 4777 4807 4819 4855 4897 4909 4960 4966 5002 5062 5068 5077 5140 5200 5224 5323 5395 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10287 10341 10350 10371 10383 10455 10461 10464 10545 10560 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 10986 11004 14913 14949 15039 15045 15066 15087 15093 15177 15249 15255 15288 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 18982 19021 19030 19060 19123 19141 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 22231 24142 24250 24403 24907 24979 25393 25423 25456 26293 27346 27514 28240 28519 30876 30882 32894 34726 34732 36588 36657 37252 38140 38218 38707 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 65500 PRESSURE: 316500 -401.793 103.701 83.2295 444.202 151.359 402.295 3.25897 276.737 658.343 GPRESSURE: 316500 -323.451 111.233 70.8861 446.759 222.608 292.596 -43.9763 148.472 582.269 PRESSAVG: 316500 -18.6029 -295.351 -232.969 140.683 -94.8591 -75.1587 -144.569 -170.637 4.76033 GPRESSAVG: 316500 -13.598 -297.576 -236.203 143.109 -96.0031 -77.3546 -144.336 -167.251 6.37222 TIMING: 316500 CPU: 1850.99, 0.0276365/step Wall: 1850.99, 0.0276365/step, 1.42405 hours remaining, 87798 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 316500 2810.7137 11962.3999 6410.5139 262.5723 -121734.4347 1948.5621 710.2593 0.0000 30817.0641 -66812.3494 300.0920 -66594.2320 -66606.1781 301.0550 135.9697 160.4754 463542.0901 -36.2339 -34.4096 PRESSURE: 316550 -509.281 219.094 59.7736 255.364 136.341 -106.992 22.1465 -293.004 650.733 GPRESSURE: 316550 -457.24 78.9174 25.2668 402.975 153.962 90.0756 251.482 -278.821 621.568 PRESSAVG: 316550 -30.808 84.1235 203.217 302.92 39.872 45.4066 100.546 -92.4594 -29.2121 GPRESSAVG: 316550 -26.0159 81.0525 211.664 298.281 42.1509 50.7679 101.713 -104.067 -36.509 ENERGY: 316550 2820.9495 11866.1335 6350.9309 258.0002 -121814.2788 1983.4943 715.8060 0.0000 30942.4019 -66876.5626 301.3125 -66666.9105 -66647.8379 301.0859 92.5978 106.0967 464294.7460 -6.7160 -6.7913 TCL: membrane dimensions at step 65600: {16.6288902841 -15.3879901051} TCL: Waters to push Up: 4435 4453 4489 4549 4561 4564 4573 4594 4636 4660 4669 4768 4792 4840 4900 4915 5020 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10161 10200 10242 10275 10413 10575 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15345 15372 15492 15633 15768 15804 18979 19018 19114 19117 19126 19132 19270 19540 19711 20485 20863 21088 21124 22009 22450 25804 25921 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4738 4741 4777 4819 4855 4897 4909 4960 4966 5062 5068 5077 5140 5200 5224 5323 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10350 10371 10383 10455 10461 10464 10560 10563 10584 10596 10617 10623 10698 10722 10821 10920 10977 11004 14913 14949 15039 15045 15066 15087 15093 15177 15249 15255 15282 15288 15357 15396 15420 15438 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 18982 19021 19030 19060 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19624 19633 19717 19759 19771 19789 19861 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 32894 34726 34732 36588 36657 37252 38140 38707 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 65600 PRESSURE: 316600 505.061 170.579 515.803 -49.5175 -290.566 540.207 135.21 435.164 -75.4839 GPRESSURE: 316600 475.794 156.313 338.344 -98.3403 -275.656 555.469 84.0057 425.642 5.22728 PRESSAVG: 316600 57.0936 226.741 269.52 108.917 38.5816 84.6535 138.195 -41.9871 7.46938 GPRESSAVG: 316600 53.414 233.889 258.154 104.249 42.2126 84.2832 151.508 -46.0592 7.30326 ENERGY: 316600 2763.2428 11844.2835 6373.3914 246.0642 -121829.2394 1947.8187 750.9623 0.0000 30898.7082 -67004.7684 300.8870 -66791.6061 -66786.2172 300.8472 46.3368 68.4550 462894.9367 34.3815 34.3100 PRESSURE: 316650 -270.536 -22.4565 -112.607 -216.155 288.102 304.485 -593.347 203.185 243.82 GPRESSURE: 316650 -150.416 15.8403 -19.9448 -274.145 263.705 443.901 -522.865 83.2328 164.301 PRESSAVG: 316650 -34.2229 122.974 414.565 -55.1678 -0.314164 284.73 -100.459 115.921 42.4134 GPRESSAVG: 316650 -33.2081 126.603 425.184 -55.4994 -0.708924 290.059 -118.392 115.422 37.1258 ENERGY: 316650 2721.2798 11940.8652 6415.0671 264.1619 -121925.1401 1846.5270 706.3497 0.0000 31033.5311 -66997.3581 302.1999 -66785.6844 -66773.9828 300.7485 87.1289 92.5302 463176.6874 2.6254 1.0696 TCL: membrane dimensions at step 65700: {16.6608019516 -15.4085267762} TCL: Waters to push Up: 4435 4453 4489 4549 4561 4564 4573 4594 4636 4660 4669 4768 4792 4840 4900 4915 5020 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10242 10275 10413 10416 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15492 15633 15768 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19390 19540 19711 20485 21088 21124 22009 22450 25804 25921 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4459 4585 4603 4651 4654 4738 4741 4777 4807 4819 4897 4909 4960 4966 5002 5062 5077 5140 5200 5323 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10350 10371 10383 10455 10461 10464 10509 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14913 14931 14949 15039 15066 15093 15102 15177 15249 15255 15282 15288 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 18982 19021 19030 19060 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19402 19411 19531 19537 19633 19717 19759 19771 19789 19861 19900 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 37252 38707 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 65700 PRESSURE: 316700 147.057 144.362 194.956 -102.133 -106.049 -21.9517 -22.884 -6.54537 -715.364 GPRESSURE: 316700 186.235 22.7816 126.595 -143.105 -131.832 58.1851 -125.771 -50.0672 -658.593 PRESSAVG: 316700 -10.987 -18.3926 83.572 -228.38 32.1451 -75.6539 -296.882 -128.74 -54.6803 GPRESSAVG: 316700 -9.03283 -23.1649 87.7476 -222.737 29.669 -70.2349 -298.629 -122.562 -48.9177 ENERGY: 316700 2781.3482 11975.6207 6306.2867 253.4202 -121592.5095 1749.9569 709.1690 0.0000 30939.0041 -66877.7038 301.2794 -66663.1706 -66660.0524 301.4755 -224.7852 -201.3969 463395.5390 -11.1741 -9.4272 PRESSURE: 316750 -146.698 208.137 -121.349 -35.9704 181.242 -275.376 -26.0275 -119.08 -134.12 GPRESSURE: 316750 -98.1751 149.457 -219.323 30.717 234.992 -261.383 27.5664 -140.073 -105.687 PRESSAVG: 316750 -35.851 -52.4708 -123.301 -356.237 38.8114 -193.524 -169.891 -116.106 -44.4814 GPRESSAVG: 316750 -29.6651 -58.2678 -138.299 -351.018 40.9953 -199.902 -161.65 -113.508 -51.0077 ENERGY: 316750 2736.6963 11979.9809 6351.4703 244.1617 -121969.6795 1941.0136 732.2365 0.0000 30893.7446 -67090.3756 300.8387 -66873.1959 -66876.8465 301.2175 -33.1919 10.3768 463264.1278 -13.8404 -13.2258 TCL: membrane dimensions at step 65800: {16.6634591393 -15.4100729304} TCL: Waters to push Up: 4435 4453 4561 4564 4573 4594 4660 4669 4726 4768 4792 4840 4900 4915 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10224 10242 10275 10413 10416 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15345 15372 15492 15555 15633 15768 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19390 19540 19711 20485 21088 21124 22009 22450 23656 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4777 4807 4855 4897 4909 4960 4966 5002 5062 5068 5077 5140 5200 5224 5323 5395 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10350 10371 10383 10461 10464 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 15039 15066 15093 15177 15249 15255 15288 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19090 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 37252 38140 38707 38875 39331 39532 40021 43252 43678 45274 TCL: Reassign waters to push at step: 65800 PRESSURE: 316800 156.37 -140.51 -368.016 -78.4334 224.453 -63.6521 33.9084 90.4954 186.483 GPRESSURE: 316800 197.816 -117.494 -308.041 5.76833 214.539 -56.3137 -22.3367 44.328 248.901 PRESSAVG: 316800 -8.5094 -110.827 -301.37 -193.558 95.6314 -220.065 -86.4601 -51.7454 48.5196 GPRESSAVG: 316800 -9.6949 -107.501 -300.642 -194.501 94.1519 -213.84 -73.9355 -51.4301 46.7695 ENERGY: 316800 2833.4920 11887.2155 6346.0212 237.4834 -121948.9956 1954.1691 724.8268 0.0000 30908.5367 -67057.2509 300.9827 -66845.5675 -66829.5274 300.9059 189.1020 220.4183 463835.3420 45.2139 43.7422 PRESSURE: 316850 157.287 411.389 300.273 319.838 168.248 -22.797 553.592 -48.9043 448.151 GPRESSURE: 316850 230.519 404.243 403.223 242.833 193.391 33.3748 565.204 -116.617 410.779 PRESSAVG: 316850 -52.7301 73.976 -129.476 164.394 42.0646 2.31446 232.798 81.223 25.1779 GPRESSAVG: 316850 -52.5467 69.2833 -127.182 152.091 39.6005 3.63428 227.197 89.9362 26.2311 ENERGY: 316850 2774.1553 11970.6507 6327.6712 268.3260 -121554.2369 1780.3091 723.5235 0.0000 30675.3673 -67034.2339 298.7121 -66818.2910 -66822.3263 300.0011 257.8953 278.2296 463067.7643 4.8375 4.4283 TCL: membrane dimensions at step 65900: {16.66506185 -15.4176131433} TCL: Waters to push Up: 4435 4453 4561 4564 4573 4594 4660 4669 4747 4768 4792 4840 4900 4915 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10200 10224 10242 10275 10389 10413 10416 10575 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15633 15768 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19390 19540 19711 20485 20818 21088 21124 22009 22450 23656 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4807 4819 4855 4897 4909 4960 4966 5002 5062 5068 5077 5140 5200 5224 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 14994 15039 15066 15093 15177 15249 15255 15288 15306 15357 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19090 19141 19147 19165 19177 19183 19267 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 34732 36588 36657 37252 38140 38707 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 65900 PRESSURE: 316900 41.5492 166.519 187.926 84.1556 -583.857 284.881 217.803 363.667 -143.108 GPRESSURE: 316900 123.33 207.678 255.258 53.4913 -557.297 293.11 150.579 304.101 -151.366 PRESSAVG: 316900 79.0382 323.363 121.161 196.044 -155.044 150.22 239.682 129.715 -35.315 GPRESSAVG: 316900 81.9736 331.652 128.29 189.469 -154.967 151.789 226.682 118.31 -34.7071 ENERGY: 316900 2740.6597 11979.4270 6278.0255 231.4721 -121662.7660 1615.4866 702.8905 0.0000 31121.9671 -66992.8374 303.0611 -66777.0011 -66781.8495 300.3608 -228.4720 -195.1109 463650.8847 -37.1070 -35.9002 PRESSURE: 316950 -12.6559 254.042 142.721 335.435 -260.56 26.2229 73.8803 -26.3246 -436.742 GPRESSURE: 316950 -130.032 157.819 194.996 356.404 -265.456 64.7341 40.2775 -60.6026 -282.954 PRESSAVG: 316950 41.3271 131.298 126.721 150.627 21.7309 209.541 103.353 248.754 17.6861 GPRESSAVG: 316950 33.8581 121.532 118.431 162.359 20.997 207.088 108.204 251.014 20.305 ENERGY: 316950 2769.2078 12004.5186 6381.5596 255.2745 -121861.6497 1780.6465 711.6055 0.0000 30958.3240 -67000.5132 301.4675 -66785.5787 -66782.5481 301.0648 -236.6527 -226.1473 463618.6958 26.9147 25.0534 TCL: membrane dimensions at step 66000: {16.6815697199 -15.459354245} TCL: Waters to push Up: 4435 4453 4489 4564 4573 4594 4660 4768 4792 4840 4900 4915 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9870 9918 10035 10047 10062 10170 10200 10224 10242 10275 10389 10413 10416 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15633 15768 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19540 19711 20485 21088 21124 22009 22450 23656 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4741 4777 4819 4855 4897 4909 4960 4966 5002 5062 5068 5077 5140 5200 5323 5395 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10350 10371 10383 10461 10464 10560 10563 10590 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 15039 15066 15093 15177 15186 15249 15255 15282 15288 15306 15396 15420 15438 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 18982 19021 19030 19060 19090 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 32765 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 66000 PRESSURE: 317000 -695.822 -221.285 45.699 -80.4837 733.761 -130.198 -13.2555 -352.67 -81.1374 GPRESSURE: 317000 -573.893 -261.423 -66.6047 48.5378 723.017 -37.6107 200.986 -477.108 -145.878 PRESSAVG: 317000 1.70614 -48.4469 -10.6416 42.2242 -73.0118 14.4555 -58.8401 -151.031 -4.12454 GPRESSAVG: 317000 -1.99176 -43.385 -7.89625 45.5047 -74.3261 19.9749 -68.9835 -155.085 -5.34304 TIMING: 317000 CPU: 1864.88, 0.0277826/step Wall: 1864.88, 0.0277826/step, 1.42772 hours remaining, 87885 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 317000 2778.7691 12006.3520 6290.3614 254.8910 -121907.5091 1893.8257 729.3537 0.0000 30901.0246 -67052.9317 300.9096 -66834.3160 -66841.2623 300.5697 -14.3996 1.0819 462535.1673 -25.1434 -27.2203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 317000 WRITING COORDINATES TO DCD FILE AT STEP 317000 WRITING COORDINATES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 317050 -265.592 -284.222 -150.662 -123.545 -151.496 -333.795 -200.974 -322.201 -179.058 GPRESSURE: 317050 -249.711 -357.444 -144.141 -273.992 -153.59 -441.564 -102.43 -186.374 -144.272 PRESSAVG: 317050 -9.19575 -315.112 -30.7467 -206.347 53.8593 -238.335 -107.515 -371.433 44.0095 GPRESSAVG: 317050 -1.43886 -325.919 -26.532 -207.095 49.3515 -254.718 -107.686 -366.131 38.8285 ENERGY: 317050 2839.6858 11945.3349 6266.7998 245.3252 -121963.5498 1904.6073 728.8705 0.0000 31094.7386 -66938.1877 302.7959 -66720.9622 -66726.1300 301.9540 -198.7153 -182.5243 462804.6319 29.5577 28.9137 TCL: membrane dimensions at step 66100: {16.6560407971 -15.4313583025} TCL: Waters to push Up: 4435 4453 4465 4561 4564 4573 4594 4660 4726 4768 4792 4840 4900 4915 5020 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9870 9918 10035 10047 10062 10200 10224 10242 10275 10389 10413 10416 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15633 15768 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 19711 20485 21124 22009 22450 23656 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4738 4777 4819 4855 4897 4909 4960 4966 5062 5068 5077 5140 5200 5224 5323 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10350 10383 10461 10464 10509 10560 10563 10584 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 15039 15066 15093 15177 15249 15255 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19090 19123 19141 19147 19165 19177 19183 19267 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 66100 PRESSURE: 317100 96.111 -67.3784 38.3626 -84.3361 314.846 -222.667 73.5891 -150.074 -307.301 GPRESSURE: 317100 15.1128 -210.308 68.15 16.2542 395.721 -217.079 4.10885 -136.891 -256.931 PRESSAVG: 317100 75.8227 -266.018 -4.68495 -127.798 -33.8828 -285.036 -17.2457 -144.34 -26.5641 GPRESSAVG: 317100 58.9233 -257.087 -7.16947 -123.493 -19.1108 -281.55 -19.0657 -143.92 -25.6376 ENERGY: 317100 2771.9768 11885.7543 6298.7746 254.9921 -122122.8857 2120.5591 715.7424 0.0000 31036.8695 -67038.2168 302.2324 -66823.4921 -66817.5287 301.7707 34.5521 51.3010 462767.7620 5.1252 4.7250 PRESSURE: 317150 -917.462 11.5016 -33.9226 -55.3682 5.52623 457.943 -102.424 87.4895 63.0283 GPRESSURE: 317150 -698.913 66.2818 85.3575 -57.7808 -64.7644 381.542 38.9252 206.904 27.4132 PRESSAVG: 317150 62.5639 87.618 70.1518 49.0279 175.441 183.478 56.5355 48.1976 50.1477 GPRESSAVG: 317150 78.2086 88.2651 81.9724 53.6939 165.863 183.597 62.2389 54.0629 44.9468 ENERGY: 317150 2776.1065 12051.0712 6327.9536 264.5059 -121941.8397 1891.9906 724.0444 0.0000 30863.8985 -67042.2690 300.5480 -66829.7865 -66818.7838 300.6808 -282.9690 -245.4215 462778.7897 96.0510 96.3396 TCL: membrane dimensions at step 66200: {16.6377474794 -15.4183291542} TCL: Waters to push Up: 4435 4453 4564 4573 4594 4660 4669 4726 4747 4768 4792 4840 4900 4915 5020 5083 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9870 9918 10035 10047 10062 10200 10242 10275 10389 10413 10416 10575 10671 10779 10788 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15492 15633 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 19711 20485 21124 22009 22450 23656 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4777 4807 4819 4855 4897 4909 4960 4966 5062 5068 5077 5140 5200 5224 5323 5548 5632 5803 5809 9879 9894 9903 9906 9909 9936 9954 10188 10215 10341 10350 10383 10461 10464 10509 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 15039 15045 15066 15093 15177 15249 15255 15288 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 18982 19021 19030 19060 19090 19141 19147 19165 19177 19183 19267 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 19900 22231 22462 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 37252 38140 38707 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 66200 PRESSURE: 317200 557.687 223.442 145.597 407.383 -133.107 165.658 -19.5021 -17.3249 -479.508 GPRESSURE: 317200 371.237 102.943 75.4885 394.64 -22.9461 61.1754 -145.727 100.724 -334.976 PRESSAVG: 317200 11.1337 107.313 207.408 146.645 -13.0233 421.198 105.35 32.5474 7.8442 GPRESSAVG: 317200 5.43893 110.896 193.963 137.282 -14.8543 419.789 113.084 38.4864 11.2868 ENERGY: 317200 2743.8209 12182.9005 6337.2083 248.1326 -121915.0683 1869.5357 738.9185 0.0000 30860.3683 -66934.1836 300.5136 -66717.7847 -66718.5230 300.1918 -18.3091 4.4384 462476.1285 1.9849 0.6238 PRESSURE: 317250 119.943 211.792 245.776 316.816 -117.591 -197.915 -37.2648 -141.181 -291.935 GPRESSURE: 317250 216.865 380.411 239.941 249.735 -130.492 -237.063 -51.8004 -12.3425 -280.195 PRESSAVG: 317250 -38.8657 216.107 203.714 402.807 34.0159 15.9596 -48.0664 17.5901 -0.652944 GPRESSAVG: 317250 -41.4323 206.948 209.65 401.642 38.8696 16.8058 -64.9947 13.1892 -3.54558 ENERGY: 317250 2746.1557 12138.5618 6347.3295 240.1090 -121982.9979 1750.5394 720.9812 0.0000 31073.3542 -66965.9672 302.5877 -66753.4008 -66737.5568 301.3906 -96.5280 -64.6075 462543.0086 -1.8342 -2.0361 TCL: membrane dimensions at step 66300: {16.6237235341 -15.3979806777} TCL: Waters to push Up: 4435 4453 4489 4501 4564 4573 4594 4660 4669 4747 4768 4792 4840 4900 4915 5020 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9870 9918 10035 10047 10062 10200 10224 10242 10275 10389 10413 10416 10575 10671 10779 10788 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15492 15633 15768 15804 15828 16086 18952 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 19711 20485 21088 21124 22009 22450 23656 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5062 5068 5077 5140 5200 5224 5323 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10350 10371 10383 10461 10464 10509 10560 10563 10584 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 15039 15066 15093 15177 15249 15255 15288 15306 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 19021 19030 19060 19090 19141 19147 19165 19177 19183 19267 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34732 36588 36657 37252 38140 38707 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 66300 PRESSURE: 317300 41.801 -297.142 113.118 -373.855 -261.428 39.1192 -256.982 114.032 375.367 GPRESSURE: 317300 143.339 -133.214 147.188 -321.705 -360.565 -108.541 -290.371 96.5213 424.532 PRESSAVG: 317300 0.833435 36.761 127.31 60.3153 -33.8825 -67.0743 -214.293 -37.4258 29.4585 GPRESSAVG: 317300 13.9258 35.6557 124.15 60.5647 -40.1342 -65.9995 -202.917 -33.3234 23.7235 ENERGY: 317300 2744.3693 11946.8436 6389.6484 268.4951 -121601.5148 1715.8869 725.7493 0.0000 30782.5939 -67027.9284 299.7563 -66812.4585 -66806.2819 300.8872 51.9132 69.1018 462287.6731 -1.1968 -0.8283 PRESSURE: 317350 -26.927 -5.42785 206.028 -134.48 239.749 -85.9478 -175.19 -57.6589 -345.215 GPRESSURE: 317350 -29.1895 -44.2017 204.749 -202.307 292.077 -123.317 -158.099 101.377 -284.978 PRESSAVG: 317350 30.488 25.4231 143.292 -154.864 -59.1885 -50.8311 -214.183 -35.4041 -64.2211 GPRESSAVG: 317350 20.0238 41.8919 136.664 -168.566 -51.3368 -47.4857 -217.921 -36.7848 -62.437 ENERGY: 317350 2735.7744 11750.8396 6326.9675 254.4714 -121609.6513 1770.8658 743.3615 0.0000 30902.6365 -67124.7345 300.9252 -66909.6161 -66904.1955 299.9846 -44.1309 -7.3635 462351.5427 -30.9739 -31.2500 TCL: membrane dimensions at step 66400: {16.6197705089 -15.4059286489} TCL: Waters to push Up: 4435 4453 4489 4501 4564 4573 4594 4660 4669 4747 4768 4792 4834 4840 4900 4915 5020 5218 5233 5284 5422 5470 5533 5611 5737 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10200 10224 10275 10389 10413 10416 10671 10779 10788 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15633 15768 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20485 20818 21088 21124 22009 22450 23656 25804 25921 30867 30921 30945 32792 32819 34633 34744 36558 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5062 5068 5077 5140 5200 5224 5323 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10350 10371 10383 10461 10464 10560 10563 10584 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 15039 15045 15066 15093 15177 15249 15255 15288 15306 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19060 19090 19141 19147 19165 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19861 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 32765 34732 36588 36657 37252 38707 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 66400 PRESSURE: 317400 -295.632 174.784 183.279 72.4591 53.3739 -145.109 226.694 -132.412 -295.821 GPRESSURE: 317400 -289.457 98.554 156.033 86.2717 76.3062 -92.4482 171.803 -314.519 -298.262 PRESSAVG: 317400 -36.9531 -57.7377 119.634 -153.292 24.4645 20.2615 -63.8138 11.867 -17.2838 GPRESSAVG: 317400 -34.5108 -75.9413 129.547 -146.058 26.0104 29.231 -55.1083 2.80666 -22.6333 ENERGY: 317400 2781.8305 12112.7773 6397.7393 250.3108 -122227.6409 1981.3976 726.3290 0.0000 30896.6577 -67080.5988 300.8670 -66863.2072 -66867.9351 301.0537 -179.3600 -170.4708 462032.9597 -9.9241 -10.3779 PRESSURE: 317450 107.28 -11.7728 -302.952 -89.8529 467.469 -140.788 -20.9146 18.2134 -202.466 GPRESSURE: 317450 270.204 13.3887 -387.693 -39.3205 288.207 -131.587 -157.027 -144.198 -125.684 PRESSAVG: 317450 -39.9673 102.063 -83.8103 39.2785 -26.9257 -231.346 62.3841 -170.241 32.8376 GPRESSAVG: 317450 -41.199 99.697 -87.4563 36.9866 -31.0266 -233.012 57.5391 -172.463 33.2797 ENERGY: 317450 2764.5035 12040.3268 6415.3996 264.1934 -121985.9575 1721.8750 765.3443 0.0000 30896.3853 -67117.9297 300.8644 -66899.5189 -66907.7685 300.5420 124.0944 144.2425 462398.9630 -11.3518 -12.9820 TCL: membrane dimensions at step 66500: {16.6652224047 -15.4129808391} TCL: Waters to push Up: 4435 4453 4501 4561 4564 4573 4594 4660 4669 4747 4768 4792 4834 4840 4900 4915 5056 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10020 10035 10047 10062 10095 10200 10224 10242 10275 10332 10413 10416 10671 10779 10788 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15633 15768 15804 16086 18952 18979 19015 19018 19114 19117 19126 19132 19186 19270 19540 20485 21124 22009 22450 23656 25804 25921 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5062 5077 5140 5200 5224 5323 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10461 10464 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 15039 15066 15078 15093 15177 15249 15255 15288 15306 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19123 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19861 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 34726 34732 36588 36657 38707 38875 39331 39532 43252 45274 TCL: Reassign waters to push at step: 66500 PRESSURE: 317500 14.2185 77.0314 -357.568 183.179 129.676 -284.445 70.4223 23.5653 136.013 GPRESSURE: 317500 92.2417 11.935 -292.558 331.042 105.161 -297.968 29.292 -58.8109 162.849 PRESSAVG: 317500 109.771 78.6682 -354.613 112.772 43.8426 -359.935 44.6051 -123.951 29.1347 GPRESSAVG: 317500 112.899 80.7495 -348.469 115.389 47.9891 -359.651 42.4153 -131.589 23.6565 TIMING: 317500 CPU: 1878.79, 0.027818/step Wall: 1878.79, 0.027818/step, 1.42567 hours remaining, 87788 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 317500 2723.6121 12063.8489 6324.7310 232.5340 -122042.2866 1858.8531 700.2914 0.0000 30973.8656 -67164.5504 301.6189 -66951.3278 -66942.3049 300.2510 93.3022 120.0841 462292.0483 60.9162 61.5147 PRESSURE: 317550 3.33414 -76.2969 -196.824 28.4329 345.197 295.437 108.753 397.86 -220.647 GPRESSURE: 317550 44.8314 -70.5185 -219.567 4.83479 386.671 309.879 7.92081 536.624 -224.457 PRESSAVG: 317550 41.7647 77.99 -278.921 175.558 10.0706 -94.9564 107.487 159.174 40.535 GPRESSAVG: 317550 35.039 85.6534 -281.67 162.736 10.3546 -88.6288 113.756 165.88 39.572 ENERGY: 317550 2828.2872 12193.3285 6327.4901 258.2530 -122134.4283 2003.1135 738.9079 0.0000 30734.3807 -67050.6672 299.2868 -66831.9574 -66843.3605 300.5997 42.6279 69.0153 462716.0795 30.7901 28.3219 TCL: membrane dimensions at step 66600: {16.6752486003 -15.3903680738} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4669 4747 4768 4792 4840 4900 4915 5020 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10161 10200 10275 10332 10389 10413 10416 10575 10671 10740 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 14979 15030 15042 15054 15120 15132 15165 15225 15267 15345 15372 15492 15555 15633 15768 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19540 20485 20818 21088 21124 22009 22450 23656 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4777 4819 4897 4909 4921 4960 4966 5062 5077 5140 5200 5224 5323 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10215 10248 10341 10350 10371 10383 10461 10464 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 10986 11004 14913 14931 14949 15039 15066 15093 15177 15249 15255 15288 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16032 16068 16074 16077 16083 18982 19021 19030 19060 19141 19147 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 19861 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 32765 34726 34732 36588 36657 38707 38875 39331 39532 43252 TCL: Reassign waters to push at step: 66600 PRESSURE: 317600 265.048 34.6118 -379.569 197.346 106.671 610.692 -179.801 389.694 -179.218 GPRESSURE: 317600 303.074 68.6316 -388.018 146.658 175.285 655.047 -247.627 239.35 -177.913 PRESSAVG: 317600 55.7814 -26.6531 -40.8064 85.191 12.6213 186.503 216.185 149.689 96.9944 GPRESSAVG: 317600 60.9921 -33.9821 -40.8192 91.4523 7.1268 179.686 208.139 150.846 100.878 ENERGY: 317600 2792.8640 12036.5469 6325.0979 267.8483 -122281.3090 2136.2769 758.1139 0.0000 30921.9076 -67042.6535 301.1129 -66831.7561 -66813.5432 301.3061 64.1667 100.1485 462283.7235 55.1324 56.3322 PRESSURE: 317650 219.657 -244.855 392.677 -6.11699 -50.8114 383.616 104.899 31.2477 -37.857 GPRESSURE: 317650 261.982 -266.443 356.031 -154.332 47.0286 282.089 225.035 135.279 -52.3754 PRESSAVG: 317650 84.5213 -133.306 127.816 62.0546 -15.3263 293.211 155.43 -3.11859 -33.7046 GPRESSAVG: 317650 77.7069 -131.474 126.102 62.477 -17.4617 288.737 158.145 -10.3095 -25.9246 ENERGY: 317650 2736.4905 11925.0760 6363.3415 243.2856 -122376.4692 2150.2628 721.3953 0.0000 31050.8734 -67185.7441 302.3688 -66972.3840 -66962.6381 300.9985 43.6628 85.5449 463015.4986 11.8301 11.4402 TCL: membrane dimensions at step 66700: {16.6752609288 -15.390654951} TCL: Waters to push Up: 4435 4453 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5020 5218 5233 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10200 10242 10275 10389 10413 10416 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15120 15132 15165 15225 15267 15300 15345 15372 15492 15555 15582 15633 15804 15828 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19540 20485 21088 21124 22009 23656 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5068 5077 5140 5200 5224 5323 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10215 10248 10341 10350 10371 10383 10461 10464 10509 10545 10560 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 15039 15066 15093 15177 15249 15255 15288 15306 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19141 19147 19165 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19789 19861 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 34732 36588 36657 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 66700 PRESSURE: 317700 -175.913 -247.195 354.366 -48.9413 68.3429 72.9773 -384.838 -140.785 726.917 GPRESSURE: 317700 -203.307 -181.648 338.906 33.6687 132.929 -45.787 -436.847 -20.9155 694.696 PRESSAVG: 317700 -65.0401 -185.315 493.249 62.6628 53.5208 129.789 -80.2944 -95.3516 59.3521 GPRESSAVG: 317700 -62.805 -193.87 501.061 59.6531 53.7192 127.76 -79.6486 -85.5171 53.9247 ENERGY: 317700 2699.2325 12081.5336 6368.8318 252.5516 -122441.4242 2266.3000 712.4967 0.0000 30966.3677 -67094.1103 301.5459 -66879.2530 -66876.4914 301.4287 206.4492 208.1059 463692.3979 15.9443 14.9463 PRESSURE: 317750 -203.514 462.992 40.3979 620.706 -186.625 52.5839 -167.842 -159.237 442.223 GPRESSURE: 317750 -157.392 434.106 -95.0266 399.331 -216.659 97.7621 -95.5402 -182.52 482.48 PRESSAVG: 317750 4.88644 -6.04935 280.506 164.69 -138.631 195.384 -167.454 -29.3425 -13.8618 GPRESSAVG: 317750 3.08224 4.6204 278.352 165.462 -140.361 196.191 -162.498 -37.6062 -11.1867 ENERGY: 317750 2774.3117 12095.1979 6429.1257 240.3873 -121883.8885 1868.8041 724.1632 0.0000 30659.4236 -67092.4750 298.5569 -66876.2139 -66876.5085 300.1348 17.3612 36.1430 463693.4172 -49.2023 -49.4885 TCL: membrane dimensions at step 66800: {16.656945659 -15.4045813168} TCL: Waters to push Up: 4435 4453 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5020 5218 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9858 9918 10035 10047 10062 10170 10200 10275 10389 10413 10416 10575 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 15828 16086 18979 18991 19015 19018 19114 19117 19126 19132 19270 19540 20485 21088 21124 22009 23656 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5062 5068 5077 5140 5200 5224 5323 5548 5632 5803 5809 9894 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10461 10464 10509 10545 10560 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 15039 15066 15078 15093 15177 15249 15255 15288 15306 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19141 19147 19165 19177 19183 19267 19276 19291 19333 19357 19402 19411 19531 19537 19633 19717 19759 19771 19861 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 66800 PRESSURE: 317800 131.15 -245.709 -195.066 -265.156 224.441 149.241 15.4698 59.0182 -343.051 GPRESSURE: 317800 145.798 -198.575 -210.381 -461.014 208.482 -4.1623 -73.7901 300.496 -265.819 PRESSAVG: 317800 -26.3765 -16.1485 -33.7696 53.7377 65.8628 176.302 -18.1081 -11.377 69.38 GPRESSAVG: 317800 -25.0512 -23.1748 -36.2453 55.4509 61.4014 180.138 -36.9661 -3.43172 71.2495 ENERGY: 317800 2821.9714 12009.3080 6363.6312 269.6299 -122331.1066 2040.3316 699.2375 0.0000 31006.5694 -67120.4275 301.9373 -66904.8049 -66900.6269 300.1652 4.1801 29.4868 463185.1451 36.2888 35.8666 PRESSURE: 317850 410.729 -314.749 -143.822 -629.462 -68.9571 -192.996 286.634 52.2181 -748.5 GPRESSURE: 317850 465.653 -371.814 -183.668 -447.481 -17.9496 -229.524 573.952 29.1922 -730.798 PRESSAVG: 317850 -3.9437 -135.198 -299.218 -322.252 -48.9665 134.298 61.6501 266.606 -15.7494 GPRESSAVG: 317850 -7.34441 -134.771 -292.244 -311.512 -40.7659 128.623 66.3748 264.555 -16.7151 ENERGY: 317850 2799.0619 11991.9821 6336.6979 266.8844 -121971.8911 1810.1902 738.0769 0.0000 30891.5085 -67137.4892 300.8169 -66925.0697 -66907.2126 300.5489 -135.5761 -94.3649 463123.8248 -22.8865 -21.6085 TCL: membrane dimensions at step 66900: {16.6923257967 -15.41352206} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5020 5218 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10275 10389 10413 10416 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15555 15582 15633 15768 15804 15828 16086 18979 18991 19015 19018 19114 19117 19126 19132 19270 19540 19711 20485 21088 21124 22009 23656 25804 25921 30729 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4528 4585 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5077 5140 5200 5224 5323 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10383 10455 10461 10464 10509 10545 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 15039 15066 15078 15093 15102 15177 15249 15255 15288 15306 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15612 15615 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19141 19150 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19861 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 66900 PRESSURE: 317900 -581.609 -45.1621 -213.655 -188.999 504.655 261.271 126.76 183.156 53.1033 GPRESSURE: 317900 -441.684 -34.8165 -185.583 -212.269 393.043 371.326 162.152 73.2882 114.202 PRESSAVG: 317900 -56.718 -116.016 -43.8286 -400.661 25.9071 6.2499 329.005 116.686 68.9711 GPRESSAVG: 317900 -55.6869 -110.376 -45.6627 -411.785 22.3639 5.38509 329.912 105.258 70.3146 ENERGY: 317900 2756.0610 12074.6446 6356.9850 251.8112 -122382.3939 2181.4726 730.0892 0.0000 30913.3830 -67117.9474 301.0299 -66899.8212 -66904.5219 300.9731 -7.9501 21.8533 462221.3600 12.7201 12.3305 PRESSURE: 317950 -251.114 -77.5672 139.947 334.528 -53.0746 6.0288 95.9263 -1.81198 -306.253 GPRESSURE: 317950 -249.079 -123.45 94.0703 355.538 40.6307 53.0073 188.319 -124.45 -284.887 PRESSAVG: 317950 -12.1936 -52.3043 -13.5213 113.341 -40.9004 187.703 128.226 109.579 40.8717 GPRESSAVG: 317950 -15.5392 -61.5924 -7.17688 123.113 -43.7612 184.721 128.725 108.134 45.7735 ENERGY: 317950 2805.1930 11985.9730 6393.3873 255.2456 -122361.5059 2236.7809 719.5665 0.0000 30938.2530 -67027.1066 301.2721 -66807.6907 -66814.0449 301.0135 -203.4807 -164.4451 462922.7220 -4.0741 -4.5090 TCL: membrane dimensions at step 67000: {16.6842143318 -15.4345320915} TCL: Waters to push Up: 4435 4453 4549 4561 4564 4573 4594 4660 4669 4768 4792 4834 4840 4900 4915 5020 5218 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10200 10224 10275 10389 10413 10416 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15768 15804 15828 16086 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19540 19711 20485 21088 21124 22009 23656 25804 25921 30729 30834 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5077 5140 5200 5224 5323 5380 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10509 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15078 15093 15177 15249 15255 15288 15396 15420 15471 15486 15489 15522 15525 15549 15552 15612 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19141 19150 19165 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34726 34732 36588 36657 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 67000 WRITING COORDINATES TO DCD FILE AT STEP 318000 WRITING COORDINATES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 318000 444.248 -157.645 -213.18 315.752 -418.84 -73.7182 -294.892 30.6634 -224.18 GPRESSURE: 318000 381.132 -126.916 -168.084 326.804 -255.396 -187.378 -378.262 -199.113 -220.043 PRESSAVG: 318000 -84.8703 -255.9 -88.0247 204.429 163.15 -86.0914 -216.994 -90.1137 0.837353 GPRESSAVG: 318000 -87.7381 -251.2 -84.2011 198.744 169.913 -82.4385 -216.814 -88.3377 -7.5791 TIMING: 318000 CPU: 1892.76, 0.0279467/step Wall: 1892.76, 0.0279467/step, 1.42839 hours remaining, 88028 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 318000 2747.0638 12040.9742 6390.9788 258.2548 -122369.9345 2168.5714 745.4043 0.0000 31003.9649 -67014.7222 301.9120 -66798.2307 -66793.3590 301.8643 -66.2576 -31.4355 462311.3930 26.3725 24.8652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 318000 PRESSURE: 318050 311.87 -278.134 -3.94395 -228.305 291.233 -245.267 19.5783 -179.17 -19.2583 GPRESSURE: 318050 299.542 -195.98 -116.89 -127.858 253.368 -329.62 56.5485 -129.423 105.408 PRESSAVG: 318050 87.6028 -182.953 -42.0537 42.4834 38.0026 -258.475 -56.9638 -136.145 -22.7818 GPRESSAVG: 318050 83.3517 -173.18 -42.3059 43.2011 36.4304 -278.82 -63.3165 -133.627 -22.562 ENERGY: 318050 2808.3785 12002.4955 6356.7045 244.8634 -122232.4916 2152.7721 741.5024 0.0000 30969.8350 -66955.9401 301.5796 -66737.0943 -66741.8179 301.3435 194.6148 219.4392 462535.4548 34.2745 32.4067 TCL: membrane dimensions at step 67100: {16.6549613667 -15.4451869262} TCL: Waters to push Up: 4435 4453 4549 4561 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5020 5218 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10161 10242 10275 10389 10413 10416 10671 10740 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15555 15582 15633 15804 15828 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19540 19711 20485 21088 21124 22009 23656 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5077 5140 5200 5224 5323 5380 5548 5632 5803 5809 9861 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10509 10560 10563 10584 10590 10596 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 14994 15039 15066 15078 15093 15177 15249 15255 15288 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19141 19150 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 30876 30882 34726 34732 36588 36657 37252 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 67100 PRESSURE: 318100 121.388 208.053 -103.93 117.695 -237.664 266.545 -59.1309 114.646 274.274 GPRESSURE: 318100 105.91 86.6187 9.60718 -27.8684 -123.08 291.949 -127.394 79.3534 246.948 PRESSAVG: 318100 -39.8699 25.0542 -43.513 -51.5766 -48.5576 89.9486 11.3171 -8.91557 -33.2421 GPRESSAVG: 318100 -41.2123 20.8456 -47.7236 -48.85 -48.1215 97.133 19.3948 1.21859 -28.2749 ENERGY: 318100 2758.9458 12081.2682 6326.9565 255.4408 -121939.5011 1943.7434 755.8886 0.0000 30822.7277 -66994.5300 300.1471 -66774.2785 -66783.6411 300.9415 52.6660 76.5926 462861.9897 -40.5565 -39.2029 PRESSURE: 318150 38.0951 -320.013 -182.472 -335.174 329.895 366.847 -129.058 376.023 217.335 GPRESSURE: 318150 -53.4397 -249.277 -171.025 -414.843 427.151 370.673 -221.49 288.4 244.567 PRESSAVG: 318150 1.91777 -87.942 -26.205 -135.458 -58.0973 219.476 0.378337 166.492 -4.3205 GPRESSAVG: 318150 -4.11633 -89.0222 -22.6996 -133.615 -58.751 227.104 8.68096 159.251 -4.45531 ENERGY: 318150 2740.3617 12075.5599 6338.0971 273.5957 -122177.9360 2015.9664 721.4043 0.0000 31087.1967 -66925.7542 302.7225 -66702.8738 -66725.1750 301.8297 195.1084 206.0929 462373.6655 -20.1667 -22.4409 TCL: membrane dimensions at step 67200: {16.6428119904 -15.4483178233} TCL: Waters to push Up: 4435 4453 4501 4561 4564 4573 4594 4660 4669 4768 4792 4834 4840 4900 4915 5218 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10200 10275 10389 10413 10416 10671 10740 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15555 15582 15633 15804 15828 16086 18979 18991 19015 19018 19114 19117 19126 19132 19270 19390 19540 19711 20485 21088 21124 22009 23656 25804 25921 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5548 5632 5803 5809 9861 9879 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10461 10464 10560 10563 10584 10590 10596 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15078 15093 15177 15249 15255 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19141 19150 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30792 30876 30882 34726 34732 36588 36657 37252 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 67200 PRESSURE: 318200 -298.573 -282.514 -274.894 -316.099 -353.975 461.248 -317.086 280.789 -31.476 GPRESSURE: 318200 -344.841 -413.089 -288.941 -288.062 -293.207 527.162 -215.42 217.596 -3.5869 PRESSAVG: 318200 -53.2619 -163.711 -32.5952 -224.582 63.5799 308.284 -31.1568 249.821 -92.4447 GPRESSAVG: 318200 -52.1676 -153.912 -32.5432 -231.701 62.3703 306.408 -31.6497 246.535 -87.9699 ENERGY: 318200 2752.0907 12153.9617 6326.8204 271.6094 -121926.2087 1786.9240 715.3785 0.0000 31017.0932 -66902.3309 302.0398 -66683.2410 -66691.1697 302.3273 -228.0079 -213.8784 462610.8708 -27.3756 -25.9224 PRESSURE: 318250 -213.541 -114.175 -56.0823 20.4049 170.462 334.199 13.7079 -121.818 681.716 GPRESSURE: 318250 -262.53 32.254 -5.43991 -75.1429 134.038 424.223 -186.241 -112.87 844.947 PRESSAVG: 318250 73.3973 15.5159 -60.6949 42.7785 33.3766 397.686 -37.2677 43.8738 61.2053 GPRESSAVG: 318250 72.4133 16.296 -63.8266 40.078 40.2549 385.562 -27.6897 53.7438 60.1563 ENERGY: 318250 2754.3641 12054.0381 6270.8598 266.1000 -122014.8497 1942.4115 735.8634 0.0000 31065.5812 -66925.6315 302.5120 -66710.4494 -66703.6588 301.7194 212.8791 238.8183 463042.9672 55.9931 57.6082 TCL: membrane dimensions at step 67300: {16.6409037341 -15.4520283718} TCL: Waters to push Up: 4435 4453 4501 4549 4564 4573 4594 4660 4669 4768 4792 4834 4840 4900 4915 5218 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10200 10242 10275 10389 10413 10416 10575 10671 10740 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 15828 16086 18979 18991 19015 19018 19114 19117 19126 19132 19270 19390 19540 20485 21088 21124 22009 23656 25804 25921 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10455 10461 10464 10560 10563 10584 10590 10596 10698 10722 10821 10920 11004 14913 14931 14949 14955 15039 15066 15078 15093 15177 15249 15255 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 32894 34726 34732 36588 36657 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 67300 PRESSURE: 318300 147.999 -187.34 -87.3324 75.0148 -226.58 51.8723 56.127 -154.302 18.5541 GPRESSURE: 318300 242.997 -98.6081 -23.9951 64.5163 -206.604 50.8757 -16.362 -84.5178 -41.843 PRESSAVG: 318300 93.2928 37.0217 -178.031 258.647 34.5696 270.745 -17.3923 -33.8884 -33.545 GPRESSAVG: 318300 93.8188 41.7161 -175.21 268.682 36.6729 273.634 -32.404 -39.3538 -36.9397 ENERGY: 318300 2765.4043 12054.5788 6342.3257 260.4885 -121875.6862 1847.5799 726.2850 0.0000 30845.2719 -67033.7520 300.3666 -66819.5150 -66810.8993 301.0302 -20.0088 -1.8166 463915.3706 31.4391 31.1840 PRESSURE: 318350 317.691 25.166 34.7797 205.911 88.334 -425.994 135.771 -321.284 200.317 GPRESSURE: 318350 426.42 -53.2966 47.6093 376.211 141.268 -367.574 113.593 -425.938 175.492 PRESSAVG: 318350 -15.6292 -125.674 -323.45 152.393 25.9453 -234.755 -181.211 -276.476 84.9754 GPRESSAVG: 318350 -11.5939 -134.782 -319.851 146.593 19.3658 -232.257 -174.367 -276.054 87.0737 ENERGY: 318350 2684.4090 12198.6270 6364.8220 263.8777 -122000.4255 1862.2746 719.0330 0.0000 30789.4474 -67117.9348 299.8230 -66901.6156 -66900.3206 301.0425 202.1141 247.7266 462391.4833 31.7638 31.6152 TCL: membrane dimensions at step 67400: {16.629242918 -15.4671401293} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4768 4792 4834 4840 4900 4915 5218 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10200 10224 10242 10275 10389 10413 10416 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15225 15267 15300 15345 15372 15441 15555 15582 15633 15804 15828 16086 18979 19018 19114 19117 19126 19132 19270 19390 19540 19711 20485 21088 21124 22009 22450 23656 25804 25921 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15078 15093 15177 15249 15255 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16032 16068 16074 16077 16083 19021 19030 19060 19147 19150 19177 19183 19195 19267 19276 19291 19333 19357 19411 19537 19633 19717 19759 19771 19861 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30876 30882 34726 34732 36588 36657 38218 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 67400 PRESSURE: 318400 -392.561 -83.5024 177.879 -459.136 -308.1 -51.1658 106.521 -83.3316 -477.831 GPRESSURE: 318400 -229.252 128.333 209.41 -342.163 -258.779 -68.0986 81.8371 -213.236 -616.026 PRESSAVG: 318400 -77.9172 -10.1943 28.2952 -128.182 -132.438 -11.6654 38.5134 71.2157 -31.6866 GPRESSAVG: 318400 -76.4005 -4.30763 34.3285 -132.909 -130.031 -11.4007 40.8998 78.9407 -38.7057 ENERGY: 318400 2753.7640 12079.6502 6391.7239 256.2994 -121928.2751 1822.5529 721.3425 0.0000 30928.6488 -66974.2935 301.1786 -66759.6209 -66757.8004 300.6842 -392.8306 -368.0190 463378.1779 -80.6805 -81.7123 PRESSURE: 318450 -273.373 -13.0928 112.31 -361.109 382.112 385.077 103.067 35.1676 177.259 GPRESSURE: 318450 -274.85 -86.0143 143.924 -278.689 410.347 343.184 -8.95076 97.6912 255.114 PRESSAVG: 318450 -72.3098 71.7461 204.93 -320.049 53.882 228.945 137.795 63.3816 -24.4937 GPRESSAVG: 318450 -73.9695 68.907 202.041 -307.759 58.6468 224.223 133.16 66.8527 -18.8846 ENERGY: 318450 2781.1060 12092.4859 6332.9073 246.4252 -122204.2698 2091.5654 726.4954 0.0000 30956.7259 -66976.5587 301.4520 -66764.7453 -66747.5008 301.3632 95.3328 130.2037 462640.0725 -14.3072 -11.4024 TCL: membrane dimensions at step 67500: {16.6461156732 -15.46107044} TCL: Waters to push Up: 4435 4453 4465 4549 4561 4564 4573 4594 4660 4768 4792 4834 4840 4900 4915 5218 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10047 10062 10095 10125 10200 10224 10242 10275 10389 10413 10416 10575 10671 10740 10788 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15225 15267 15345 15372 15441 15492 15555 15582 15633 15804 15828 16086 18979 19018 19114 19117 19126 19132 19270 19390 19540 19711 20485 21124 22009 22450 23035 23656 25804 25921 30729 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4459 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5140 5200 5224 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15078 15093 15177 15249 15255 15288 15306 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15669 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19147 19150 19177 19183 19267 19276 19291 19333 19357 19411 19537 19633 19717 19759 19771 19861 22231 24250 24907 24979 25393 25423 25456 26293 27346 27514 28240 30876 30882 34726 34732 36588 36657 37252 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 67500 PRESSURE: 318500 -153.334 154.333 -311.686 151.586 -145.742 530.313 -249.945 240.636 71.3694 GPRESSURE: 318500 -105.957 63.9976 -289.261 91.4724 -53.4175 442.46 -138.315 144.583 4.19043 PRESSAVG: 318500 16.6516 32.7145 25.6781 -112.143 -8.34596 584.751 5.23294 181.044 53.7113 GPRESSAVG: 318500 17.6371 23.0428 27.6858 -121.127 -2.58335 589.215 11.9623 176.018 54.4084 TIMING: 318500 CPU: 1906.78, 0.0280215/step Wall: 1906.78, 0.0280215/step, 1.42832 hours remaining, 87781 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 318500 2735.5051 12051.3875 6344.2074 249.5332 -121809.5740 1937.1912 719.7978 0.0000 30918.7239 -66853.2278 301.0819 -66633.6790 -66648.8905 301.9452 -75.9019 -51.7281 463403.3830 20.6723 23.1541 PRESSURE: 318550 -165.5 -324.857 113.612 168.58 -406.221 55.1359 176.794 92.1788 -137.844 GPRESSURE: 318550 -187.129 -106.716 156.569 183.892 -386.667 137.464 43.3837 27.8587 -39.2561 PRESSAVG: 318550 2.24469 -132.709 -74.6665 140.622 -17.8009 365.459 4.19239 291.416 -5.5002 GPRESSAVG: 318550 4.31301 -121.538 -64.7615 140.199 -19.8839 356.012 -2.61962 294.456 -5.51635 ENERGY: 318550 2788.4664 11979.0013 6347.8161 245.8290 -121580.7499 1654.2958 738.5965 0.0000 31047.6174 -66779.1274 302.3371 -66563.4881 -66565.1353 301.1923 -236.5216 -204.3507 462776.6101 -7.0188 -7.0291 TCL: membrane dimensions at step 67600: {16.6529592205 -15.4806835832} TCL: Waters to push Up: 4435 4453 4465 4549 4561 4564 4573 4594 4660 4768 4792 4834 4840 4900 4915 5020 5218 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9852 9858 9918 10035 10041 10047 10062 10125 10161 10200 10224 10242 10275 10389 10413 10416 10575 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15345 15372 15441 15492 15555 15582 15633 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19390 19540 19711 20485 20818 21124 22009 23656 25804 25921 30729 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14886 14913 14931 14949 14955 15039 15066 15078 15093 15177 15249 15255 15288 15306 15357 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 16104 16116 18982 19000 19021 19030 19060 19147 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19861 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30876 30882 34726 34732 36588 36657 36744 37252 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 67600 PRESSURE: 318600 96.1101 -358.801 -116.239 60.1359 601.572 -271.487 -36.706 -154.143 428.417 GPRESSURE: 318600 147.509 -475.336 -93.4168 189.86 576.385 -377.849 -234.189 -260.175 436.722 PRESSAVG: 318600 81.6126 -414.317 23.2517 128.698 -1.7784 -76.3852 74.5708 -31.4638 80.2465 GPRESSAVG: 318600 80.8553 -418.086 19.2807 134.368 -6.60944 -72.2946 85.564 -29.9775 83.9461 ENERGY: 318600 2742.1942 11987.1095 6349.7957 258.2630 -121797.2316 1983.3262 740.6566 0.0000 30920.5278 -66815.3587 301.0995 -66599.9036 -66598.8035 301.5821 375.3666 386.8720 462648.2772 53.3603 52.7306 PRESSURE: 318650 304.688 -13.948 -44.5339 -218.021 190.664 176.861 -120.795 491.365 207.359 GPRESSURE: 318650 467.943 -208.732 -4.2379 -175.498 183.861 246.766 -47.2065 371.292 153.95 PRESSAVG: 318650 -50.005 -114.189 -18.5181 -54.076 31.1755 -59.1992 -12.7198 162.957 -40.4447 GPRESSAVG: 318650 -44.9847 -105.805 -8.31673 -60.6643 29.9227 -59.9409 -22.3025 152.328 -38.9716 ENERGY: 318650 2747.1363 12058.0009 6344.2014 254.7423 -121904.7861 1962.5132 735.4986 0.0000 31009.1100 -66793.5835 301.9621 -66582.2548 -66566.7215 300.8531 234.2368 268.5848 462288.4091 -19.7581 -18.0112 TCL: membrane dimensions at step 67700: {16.6227661246 -15.5226672674} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4660 4768 4792 4840 4900 4915 5218 5233 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10161 10242 10389 10413 10416 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15225 15267 15372 15441 15555 15582 15633 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19390 19540 19711 20485 20818 21124 22009 23656 25804 25921 30729 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15078 15093 15177 15249 15255 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 16104 16116 19000 19021 19030 19060 19147 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19861 20659 22231 22462 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30792 30876 30882 32894 34726 34732 36588 36657 37252 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 67700 PRESSURE: 318700 281.493 189.869 88.133 -154.958 -505.822 -90.7919 -198.969 -105.432 -160.896 GPRESSURE: 318700 265.641 234.539 -32.5785 -114.873 -408.313 -36.188 -284.877 33.1173 -124.694 PRESSAVG: 318700 15.9372 16.2667 39.2329 -274.199 -5.571 79.1771 -133.37 277.012 -96.8577 GPRESSAVG: 318700 10.2405 11.8764 31.2521 -273.82 -7.26938 84.0646 -131.312 273.73 -94.1387 ENERGY: 318700 2752.4235 11942.9418 6303.4678 258.3243 -121948.8885 1975.1401 721.3834 0.0000 31116.6059 -66878.6018 303.0089 -66664.4059 -66663.4192 301.5730 -128.4085 -89.1223 463233.6148 -28.8305 -30.3892 PRESSURE: 318750 173.965 144.595 -239.873 -88.2141 200.3 194.425 -322.451 41.0899 370.335 GPRESSURE: 318750 229.791 190.364 -86.1589 -194.321 180.134 226.025 -369.089 -103.152 442.383 PRESSAVG: 318750 79.1657 264.069 -19.926 -58.9972 -31.7059 212.866 -226.122 51.7519 103.938 GPRESSAVG: 318750 78.0392 264.945 -20.2554 -52.6477 -26.0212 206.056 -215.236 65.9997 95.8836 ENERGY: 318750 2747.0504 11944.5058 6292.9278 254.5045 -122075.0678 2296.3501 717.4738 0.0000 30868.3964 -66953.8590 300.5918 -66736.9980 -66744.7728 300.7818 248.1999 284.1027 463933.0074 50.4659 49.3006 TCL: membrane dimensions at step 67800: {16.6407324888 -15.5258768037} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4792 4840 4900 4915 5218 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10161 10200 10242 10389 10413 10416 10575 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15225 15267 15345 15372 15441 15555 15582 15633 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19300 19390 19540 19711 20485 20818 21088 21124 22009 23656 25804 25921 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10509 10560 10563 10584 10596 10698 10821 10920 10977 11004 14913 14931 14949 14955 15039 15078 15093 15177 15249 15255 15288 15306 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15669 15909 15984 16068 16074 16077 16083 16116 19000 19021 19030 19060 19150 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19861 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 30876 30882 32894 34726 34732 36588 36657 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 67800 PRESSURE: 318800 68.0177 -313.762 -520.043 -338.294 -166.499 173.087 -298.073 167.75 401.446 GPRESSURE: 318800 104.355 -385.17 -657.829 -171.609 -129.603 96.7862 -309.541 79.6586 350.668 PRESSAVG: 318800 -29.9742 -26.4101 -385.94 -184.552 -20.3409 135.332 -296.034 -2.6993 -31.7641 GPRESSAVG: 318800 -29.2675 -27.7745 -395.878 -186.788 -32.9425 136.624 -298.771 -9.92094 -24.8998 ENERGY: 318800 2760.5753 11986.4027 6361.7713 240.4981 -121731.5658 1874.6438 717.4991 0.0000 30957.9912 -66832.1843 301.4643 -66618.7185 -66617.4682 301.0566 100.9883 108.4736 463322.2541 -27.3597 -29.0366 PRESSURE: 318850 -105.527 222.649 -622.621 267.953 -311.793 -124.36 -568.486 42.2866 23.6158 GPRESSURE: 318850 -40.7252 239.451 -628.101 316.676 -212.502 -66.0428 -536.932 83.5463 -23.4093 PRESSAVG: 318850 -8.11036 15.9668 -463.876 47.8635 -24.0204 -17.8672 -279.307 48.3824 52.709 GPRESSAVG: 318850 -19.3862 24.8168 -458.299 40.4825 -14.6056 -8.17777 -283.896 43.7871 46.542 ENERGY: 318850 2799.5610 12006.2492 6323.6948 238.5910 -121623.0621 1888.1663 707.8058 0.0000 30817.5534 -66841.4406 300.0967 -66624.3437 -66636.8944 301.2958 -131.2349 -92.2122 464186.4630 6.8594 4.1834 TCL: membrane dimensions at step 67900: {16.6552747477 -15.5616096598} TCL: Waters to push Up: 4435 4453 4465 4501 4549 4561 4573 4594 4660 4669 4768 4792 4840 4900 4915 5020 5056 5083 5218 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10161 10200 10242 10389 10413 10416 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 15828 16086 18979 18991 19015 19018 19114 19117 19126 19132 19270 19300 19390 19540 19711 20485 20818 21124 23656 25804 25921 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10509 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15093 15177 15249 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 16104 16116 19000 19021 19030 19060 19147 19150 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19798 19861 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 30876 30882 34732 36588 36657 36744 37252 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 67900 PRESSURE: 318900 -141.692 379.239 118.596 341.105 286.873 -74.7206 -44.6673 -191.463 225.343 GPRESSURE: 318900 -6.62186 232.126 165.583 141.982 309.117 -65.9947 36.4453 -138.18 170.362 PRESSAVG: 318900 -87.0488 -35.9333 -147.001 -40.0501 28.2619 -137.052 -167.614 -17.4285 -13.6351 GPRESSAVG: 318900 -82.0633 -40.2226 -154.693 -35.0211 21.7264 -144.302 -153.726 -8.69181 -5.86151 ENERGY: 318900 2803.9618 11945.8463 6346.0602 258.0967 -121789.3552 1822.7851 733.3549 0.0000 31025.8025 -66853.4478 302.1246 -66636.5008 -66647.6629 301.0113 123.5077 157.6189 463504.3909 -24.1407 -22.0661 PRESSURE: 318950 -540.222 -176.681 302.444 -60.1171 -321.225 -22.2753 -29.0689 -287.879 33.2738 GPRESSURE: 318950 -494.434 -115.387 242.329 -72.2779 -374.686 38.71 -52.5286 -428.875 106.358 PRESSAVG: 318950 34.2991 -69.721 53.507 -7.48482 -55.0057 145.096 -152.719 -98.852 55.7431 GPRESSAVG: 318950 36.9068 -67.5945 73.1887 -2.3227 -57.4719 154.563 -171.599 -111.908 58.1332 ENERGY: 318950 2786.7671 12042.5750 6360.0200 273.0862 -121851.7088 1889.9302 728.9158 0.0000 30872.2607 -66898.1537 300.6295 -66684.9927 -66676.2936 301.1702 -276.0578 -254.2539 463415.8158 11.6788 12.5227 TCL: membrane dimensions at step 68000: {16.6649905413 -15.5309848744} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4573 4594 4660 4768 4792 4840 4900 4915 5056 5218 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10161 10200 10242 10413 10416 10671 10740 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15372 15441 15492 15555 15582 15633 15804 16086 18979 19015 19018 19114 19117 19126 19270 19300 19390 19540 19711 20485 21124 22786 22984 23656 25804 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5323 5380 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10596 10698 10722 10821 10920 10977 10986 11004 14913 14949 14955 15039 15066 15078 15093 15177 15249 15288 15306 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19150 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 19798 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 34726 34732 36588 36657 37252 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 68000 PRESSURE: 319000 54.929 304.099 661.123 337.88 154.621 235.375 202.876 118.065 30.4805 GPRESSURE: 319000 -34.4303 198.57 533.968 374.16 167.15 230.473 156.018 -28.422 177.686 PRESSAVG: 319000 -32.1765 -30.8649 396.59 64.0721 -37.8583 191.657 -70.8307 34.2233 -29.5702 GPRESSAVG: 319000 -36.226 -34.6241 389.201 59.8928 -38.1224 183.593 -63.3346 43.2059 -22.9083 TIMING: 319000 CPU: 1920.81, 0.0280727/step Wall: 1920.81, 0.0280727/step, 1.42703 hours remaining, 87900 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 319000 2854.5960 11980.6536 6380.2305 249.5242 -122117.2890 2144.8118 736.1215 0.0000 30891.5634 -66879.7881 300.8174 -66665.8050 -66663.2799 300.9680 80.0101 103.4687 462994.9787 -33.2017 -32.4189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 319000 WRITING COORDINATES TO DCD FILE AT STEP 319000 WRITING COORDINATES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 319050 -334.247 33.6256 -318.773 -23.6242 -42.352 305.755 -313.553 384.729 -369.254 GPRESSURE: 319050 -218.131 58.386 -282.474 88.0931 45.9875 320.631 -254.268 447.892 -445.398 PRESSAVG: 319050 -51.7311 99.1471 89.8971 73.513 -45.4004 349.831 -145.299 261.402 -15.6305 GPRESSAVG: 319050 -40.7359 100.137 95.7524 74.7168 -44.7265 341.941 -138.731 264.599 -21.9158 ENERGY: 319050 2811.2854 12003.1523 6351.0201 234.3160 -121771.2560 1771.0942 751.8350 0.0000 30994.3232 -66854.2298 301.8181 -66639.5740 -66636.7897 301.9338 -248.6177 -205.8473 462713.8400 -37.5873 -35.7927 TCL: membrane dimensions at step 68100: {16.6481569208 -15.5368848416} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4573 4594 4636 4660 4669 4726 4768 4792 4840 4900 4915 5218 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10125 10161 10200 10224 10242 10374 10389 10413 10416 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15372 15441 15555 15582 15633 15804 15828 16086 18979 19015 19018 19114 19117 19126 19270 19300 19390 19540 20071 20485 21124 22786 22984 23656 25804 30729 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4960 4966 5002 5140 5200 5224 5323 5380 5548 5632 5803 5809 9861 9903 9906 9909 9936 9954 10188 10215 10341 10350 10383 10455 10461 10464 10560 10563 10584 10596 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15078 15093 15177 15249 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15678 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19150 19177 19183 19195 19267 19291 19333 19357 19411 19531 19537 19633 19717 19759 19771 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 34726 34732 36588 36657 37252 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 68100 PRESSURE: 319100 269.135 143.39 -429.223 344.179 -61.1865 -319.079 -116.985 13.8997 356.179 GPRESSURE: 319100 269.438 73.1338 -548.972 284.126 -5.90188 -253.917 82.2419 -118.467 335.7 PRESSAVG: 319100 -56.1202 116.115 -368.317 181.793 3.26533 -63.2449 -176.013 148.228 64.9465 GPRESSAVG: 319100 -57.1629 108.09 -368.563 192.131 2.3767 -46.0586 -179.375 148.661 57.4612 ENERGY: 319100 2795.8446 12060.6457 6428.4539 257.2273 -122103.4668 1973.6566 713.1075 0.0000 30999.4281 -66875.1030 301.8678 -66660.5750 -66658.9546 300.7584 188.0423 199.7455 462474.9939 4.0305 0.8917 PRESSURE: 319150 -451.089 44.1938 -31.2696 329.366 -397.536 -550.206 -44.141 9.85772 -293.214 GPRESSURE: 319150 -339.745 32.2677 103.801 180.277 -355.437 -582.101 -53.1053 -89.6922 -326.034 PRESSAVG: 319150 19.3921 138.947 -163.348 395.622 -125.968 -306.425 -12.8967 159.431 53.8819 GPRESSAVG: 319150 17.0055 145.975 -157.859 381.824 -123.857 -318.102 -3.03214 156.663 58.0422 ENERGY: 319150 2783.7029 11932.7801 6362.7100 250.5828 -121726.8500 1719.4302 744.9575 0.0000 30786.5993 -67146.0871 299.7953 -66925.2164 -66947.9582 301.1574 -380.6129 -340.4055 462762.4413 -17.5647 -16.2698 TCL: membrane dimensions at step 68200: {16.6249369227 -15.5644529019} TCL: Waters to push Up: 4435 4453 4501 4549 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10161 10200 10224 10242 10275 10374 10389 10413 10416 10575 10671 10740 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15132 15165 15267 15300 15372 15441 15555 15582 15633 15804 16086 18979 19015 19018 19114 19117 19126 19270 19390 19540 20071 20485 21124 22984 23656 25804 25921 30729 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5323 5380 5548 5632 5803 5809 9861 9879 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 15039 15066 15078 15093 15177 15249 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15669 15678 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19147 19150 19177 19183 19195 19246 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19717 19771 19900 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30792 30876 30882 34726 34732 36588 36657 37252 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 68200 PRESSURE: 319200 -133.647 -290.144 226.88 -156.18 -100.34 -330.001 -71.2572 -258.21 135.14 GPRESSURE: 319200 -167.087 -243.072 316.137 1.98264 -40.8385 -278.329 -167.92 -317.804 225.715 PRESSAVG: 319200 -63.5208 -66.4419 157.071 173.167 -33.7323 -377.896 -48.5013 11.6814 -4.96811 GPRESSAVG: 319200 -64.8588 -66.8408 147.36 184.907 -34.5767 -363.364 -57.6463 5.79898 -4.55575 ENERGY: 319200 2753.0122 12028.6375 6340.2011 245.3340 -121782.8328 1839.8643 731.9614 0.0000 30791.9911 -67051.8312 299.8478 -66836.0769 -66843.6241 300.0317 -32.9491 5.9296 462295.4409 -34.0737 -34.6637 PRESSURE: 319250 -238.065 167.564 443.815 95.5784 295.045 -136.091 201.925 -474.741 -272.646 GPRESSURE: 319250 -230.868 152.472 418.11 2.82916 213.896 -69.0398 140.131 -428.098 -166.183 PRESSAVG: 319250 -65.1059 -37.8058 285.569 -16.7207 114.257 19.3226 -15.6032 -137.064 -46.0905 GPRESSAVG: 319250 -68.9567 -37.9593 288.52 -11.4896 118.21 19.6622 -16.6894 -128.211 -49.0157 ENERGY: 319250 2763.5671 11960.1399 6352.5878 227.4083 -122013.2534 1940.4956 725.5772 0.0000 30866.1116 -67177.3658 300.5696 -66960.0308 -66970.1941 300.1626 -71.8889 -61.0519 462484.2626 1.0200 0.0792 TCL: membrane dimensions at step 68300: {16.6328350002 -15.5763633539} TCL: Waters to push Up: 4435 4453 4501 4549 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5218 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10125 10161 10200 10275 10374 10389 10413 10416 10575 10671 10740 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15054 15132 15165 15267 15345 15372 15441 15555 15582 15633 15804 15828 16086 18979 18991 19015 19018 19114 19117 19126 19270 19390 19540 19711 20071 20485 21124 22984 23656 25804 25921 30729 30834 30867 30921 30945 32708 32819 34633 34744 34804 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5323 5380 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 15039 15066 15093 15177 15249 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19177 19183 19195 19267 19291 19333 19357 19402 19411 19531 19537 19633 19678 19717 19759 19771 19900 22231 22462 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 34603 34726 34732 36588 36657 36744 38140 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 68300 PRESSURE: 319300 -2.50848 56.6591 -139.39 -89.0796 -347.492 306.426 150.527 50.8282 -4.53993 GPRESSURE: 319300 46.6613 -21.5683 -39.4277 -111.151 -330.356 401.87 189.486 -34.4931 34.948 PRESSAVG: 319300 -141.843 -38.5743 289.682 -153.27 44.1488 187.956 261.57 -120.765 -5.48939 GPRESSAVG: 319300 -152.273 -42.8592 296.1 -169.022 43.7405 198.63 262.099 -128.616 4.45484 ENERGY: 319300 2850.5257 11984.7636 6296.1357 249.9025 -122043.2342 1900.8203 748.1326 0.0000 30821.3320 -67191.6219 300.1335 -66977.7998 -66973.6235 299.3926 -118.1802 -82.9156 462638.4939 -34.3946 -34.6926 PRESSURE: 319350 -45.2747 121.502 -337.431 -179.903 -560.879 93.1439 36.7229 66.2206 90.8844 GPRESSURE: 319350 -35.6708 283.555 -355.583 -217.533 -612.751 -82.8253 3.03744 6.00283 188.366 PRESSAVG: 319350 -56.4742 41.3309 -268.83 -142.589 -37.5869 367.611 107.946 192.436 75.3895 GPRESSAVG: 319350 -48.1302 43.2905 -257.997 -135.799 -43.9257 355.888 97.9755 199.188 73.2906 ENERGY: 319350 2788.9881 12017.6731 6328.5000 270.9520 -121636.3182 1544.1243 736.1341 0.0000 30767.6827 -67182.2639 299.6111 -66967.1433 -66968.4903 299.7827 -171.7564 -153.3520 462753.6061 -6.2239 -6.2551 LDB: TIME 1940.98 LOAD: AVG 2.58624 MAX 2.70799 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.69195 LDB: TIME 1940.98 LOAD: AVG 2.58624 MAX 2.63625 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.69195 TCL: membrane dimensions at step 68400: {16.6096791555 -15.5922683318} TCL: Waters to push Up: 4435 4453 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5083 5218 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10125 10161 10200 10224 10242 10245 10275 10374 10413 10416 10575 10671 10740 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15372 15441 15492 15555 15582 15633 15804 16086 18949 18979 19015 19018 19114 19117 19126 19270 19390 19396 19540 19711 20071 20485 21124 22009 23656 25804 25921 30729 30867 30921 30945 32819 34633 34744 34804 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4603 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5323 5380 5425 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10461 10464 10509 10545 10560 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15093 15177 15249 15255 15288 15306 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19717 19771 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 30876 30882 32765 32894 34726 34732 36588 36657 38218 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 68400 PRESSURE: 319400 -467.856 116.163 -383.94 66.6681 183.037 209.644 -253.662 348.233 117.001 GPRESSURE: 319400 -520.195 225.798 -467.825 92.4737 189.205 191.527 -91.6508 481.316 246.994 PRESSAVG: 319400 50.9707 54.2134 -196.823 -142.752 43.8564 127.631 67.0722 200.918 59.561 GPRESSAVG: 319400 42.9228 51.3283 -200.612 -131.248 50.8437 138.085 80.1022 206.758 60.5888 ENERGY: 319400 2810.2356 12006.5835 6271.2875 251.7861 -121811.5309 1653.5705 723.1611 0.0000 30897.1455 -67197.7612 300.8718 -66985.2149 -66975.7968 300.0833 -55.9392 -27.9984 462188.4381 51.4627 51.4518 PRESSURE: 319450 93.2858 -108.224 78.2104 35.4501 -183.611 385.81 -243.021 516.338 186.522 GPRESSURE: 319450 178.334 -186.998 22.1488 117.411 -295.39 353.125 -141.42 575.547 240.921 PRESSAVG: 319450 -7.64479 139.47 -44.28 202.683 -6.34659 101.451 -203.882 236.114 -87.4821 GPRESSAVG: 319450 -1.28465 124.853 -44.4893 202.263 -21.285 92.4297 -210.052 225.762 -83.9609 ENERGY: 319450 2805.9713 12033.2845 6337.2956 248.0773 -121857.9871 1804.8585 724.8739 0.0000 30667.4305 -67236.1954 298.6348 -67019.4768 -67025.4617 299.8331 32.0656 41.2884 462030.4265 -33.8245 -35.5102 TCL: membrane dimensions at step 68500: {16.608144461 -15.5463876638} TCL: Waters to push Up: 4435 4453 4501 4549 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10161 10170 10200 10242 10275 10389 10413 10416 10575 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15054 15120 15132 15165 15267 15372 15441 15492 15555 15582 15633 15804 16086 18979 18991 19015 19018 19114 19117 19126 19270 19390 19396 19540 19711 20485 20818 21088 21124 22009 23656 25804 25921 30729 30867 30921 30945 32819 34633 34744 34804 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10461 10464 10509 10560 10563 10584 10596 10617 10623 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15093 15177 15249 15255 15288 15306 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15678 15825 15909 15984 16068 16074 16077 16083 16104 16116 19021 19030 19060 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19717 19771 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 30876 30882 32765 34603 34726 34732 36588 36657 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 68500 PRESSURE: 319500 -74.2013 -304.868 660.811 -293.107 384.993 258.345 345.977 157.851 36.2563 GPRESSURE: 319500 -96.6161 -354.788 693.243 -254.697 469.647 203.626 511.423 88.4427 70.0875 PRESSAVG: 319500 106.009 -39.9749 369.655 64.9233 -46.7824 159.705 54.5266 188.4 44.9798 GPRESSAVG: 319500 102.024 -20.2767 364.314 59.5159 -40.3372 173.69 59.2655 187.733 36.2877 TIMING: 319500 CPU: 1934.86, 0.0281017/step Wall: 1934.86, 0.0281017/step, 1.4246 hours remaining, 87739 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 319500 2765.8506 11931.0694 6388.2096 259.5288 -122162.3301 1930.5640 731.9523 0.0000 30860.3816 -67294.7737 300.5138 -67075.9781 -67089.8697 300.1439 115.6828 147.7063 460868.3097 34.7355 32.6581 PRESSURE: 319550 -270.316 -200.174 252.47 -313.651 111.99 223.16 171.527 -140.293 414.05 GPRESSURE: 319550 -236.5 -156.25 192.297 -234.405 188.879 197.483 205.833 -19.7529 397.56 PRESSAVG: 319550 -7.78491 60.1458 228.352 -18.5361 7.87209 52.4568 12.5453 -179.784 13.1988 GPRESSAVG: 319550 -1.25545 55.2428 230.197 -24.6492 8.14089 45.8829 20.1104 -185.257 4.80155 ENERGY: 319550 2722.0722 11986.0377 6351.6859 248.9871 -122028.4199 1867.1255 738.8500 0.0000 30831.9429 -67281.7187 300.2368 -67069.8519 -67055.1196 299.9144 85.2415 116.6465 460305.0780 4.4287 3.8957 TCL: membrane dimensions at step 68600: {16.628166811 -15.5497572434} TCL: Waters to push Up: 4435 4453 4501 4549 4573 4594 4636 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10161 10200 10242 10293 10374 10389 10413 10416 10575 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 16086 18952 18979 18991 19015 19018 19114 19117 19126 19270 19390 19396 19540 19711 20485 21088 21124 23035 23656 25804 25921 28537 30729 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10509 10563 10584 10590 10596 10617 10623 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15078 15093 15102 15177 15249 15255 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15678 15825 15909 15984 16068 16074 16077 16083 16116 19000 19021 19030 19060 19177 19183 19195 19267 19276 19291 19333 19357 19411 19477 19531 19537 19633 19678 19717 19759 19771 19861 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30876 30882 32765 34603 34732 36588 36657 36744 38218 38875 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 68600 PRESSURE: 319600 458.588 14.2837 50.2986 4.46254 -501.566 -379.489 41.5095 -569.414 -122.076 GPRESSURE: 319600 494.867 -62.2189 39.7447 -146.195 -472.143 -296.88 -94.9319 -546.059 -142.745 PRESSAVG: 319600 46.8565 5.61331 203.652 -109.959 -12.9937 -154.352 201.829 -427.788 53.7983 GPRESSAVG: 319600 43.2098 16.2812 200.928 -102.555 -7.79202 -164.191 199.999 -420.783 63.5897 ENERGY: 319600 2765.2895 12138.4562 6321.5517 275.5809 -122238.1882 1909.3860 743.0391 0.0000 30737.3090 -67347.5759 299.3153 -67131.8611 -67129.5195 300.4945 -55.0180 -40.0070 459471.4460 29.2204 33.0025 PRESSURE: 319650 -414.76 259.106 -378.627 401.757 464.937 -89.8137 -180.073 -93.3698 98.2859 GPRESSURE: 319650 -374.578 177.909 -276.181 382.158 574.763 -123.459 -31.6701 -46.7612 51.9119 PRESSAVG: 319650 -21.0157 -59.5142 -90.4626 70.1769 8.38784 -155.153 47.6568 -294.409 -31.6669 GPRESSAVG: 319650 -20.1246 -66.8034 -94.8143 66.5293 13.5398 -152.923 41.5306 -301.16 -36.7541 ENERGY: 319650 2841.5660 11990.3682 6411.1594 245.6206 -122508.4371 2147.7601 743.5922 0.0000 30777.0816 -67351.2890 299.7026 -67133.2409 -67140.6593 300.7078 49.4879 84.0323 459172.5827 -14.7649 -14.4463 TCL: membrane dimensions at step 68700: {16.6243486572 -15.4911968622} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4564 4573 4594 4636 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10161 10200 10242 10275 10293 10332 10389 10413 10416 10575 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15372 15441 15555 15582 15633 15804 16086 18979 18991 19015 19018 19114 19117 19126 19270 19315 19390 19396 19540 19711 20071 20485 20818 21124 22009 23656 25804 25921 28537 30729 30834 30867 30921 30945 32819 34633 34744 34804 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10509 10545 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15093 15177 15249 15255 15276 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19150 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19717 19759 19771 19861 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30792 30876 30882 34603 34726 34732 36588 36657 36744 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 68700 PRESSURE: 319700 -37.0007 -36.6532 -237.714 110.315 -168.948 -58.9135 -100.144 162.649 161.184 GPRESSURE: 319700 53.0009 95.5707 -342.017 133.476 -233.936 -37.8278 -78.8994 205.489 151.996 PRESSAVG: 319700 28.78 66.6846 -185.838 178.041 -5.29902 55.3127 1.82367 164.795 21.9006 GPRESSAVG: 319700 28.9877 67.5365 -175.119 182.853 -9.04538 58.3305 -0.869617 170.997 14.4496 ENERGY: 319700 2697.9981 11839.7717 6337.4612 252.2695 -122116.7036 2009.5633 763.1475 0.0000 30828.2431 -67388.2492 300.2008 -67172.5287 -67173.0363 299.6302 -14.9215 -9.6462 459671.6667 15.1272 11.4640 PRESSURE: 319750 -84.6391 -121.321 -347.206 111.92 259.835 -3.23537 -402.737 96.7248 155.999 GPRESSURE: 319750 46.1928 -171.761 -375.4 251.252 237.156 71.0673 -400.074 -16.1276 151.934 PRESSAVG: 319750 -44.7259 125.19 -177.451 304.246 35.6203 70.4997 -145.084 282.728 -131.982 GPRESSAVG: 319750 -38.8774 132.284 -185.426 302.154 25.749 71.6742 -146.398 284.453 -127.197 ENERGY: 319750 2804.5332 11960.9936 6327.9717 241.5645 -122128.5131 1974.8831 751.5772 0.0000 30691.5959 -67375.3939 298.8702 -67161.7447 -67154.3465 299.6806 110.3982 145.0944 459801.9518 -47.0291 -46.7751 TCL: membrane dimensions at step 68800: {16.6524408722 -15.4854751248} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4573 4594 4660 4669 4768 4792 4840 4900 4915 5020 5056 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10200 10224 10242 10293 10332 10413 10416 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 16086 18979 18991 19015 19018 19114 19117 19126 19270 19300 19390 19540 19711 20071 20398 20485 20818 21088 21124 23656 25804 25921 28537 30729 30834 30867 30921 30945 32819 34633 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9903 9906 9909 9936 10188 10215 10341 10350 10371 10383 10461 10464 10563 10584 10596 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 14994 15039 15066 15078 15093 15177 15249 15255 15288 15306 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19150 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19759 19771 22231 23392 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30876 30882 34603 34726 34732 36588 36657 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 68800 PRESSURE: 319800 442.374 -8.34593 46.5323 131.351 344.056 180.909 -4.58475 180.111 -689.185 GPRESSURE: 319800 271.709 -30.8925 34.9341 0.811444 420.327 178.333 38.9097 227.175 -526.618 PRESSAVG: 319800 -2.8937 -16.6856 -80.9179 199.114 30.768 16.7691 -175.155 66.8437 114.174 GPRESSAVG: 319800 -2.62982 -26.4137 -80.6303 211.251 36.789 11.6498 -169.972 59.7694 114.295 ENERGY: 319800 2781.0018 12020.7632 6324.9468 238.5792 -122227.0961 1822.7393 743.2293 0.0000 30859.6083 -67436.2283 300.5062 -67220.9700 -67220.8462 299.8098 32.4151 55.1395 460902.5635 47.3493 49.4848 PRESSURE: 319850 -673.451 -134.168 -165.364 24.724 281.449 -121.063 -85.7656 -43.359 -411.838 GPRESSURE: 319850 -598.817 -127.728 -194.143 -7.70291 304.151 -186.964 -147.247 -20.2896 -433.361 PRESSAVG: 319850 -35.6981 -99.5153 -275.69 40.1466 -33.1554 -77.248 -283.865 -46.5331 -33.7862 GPRESSAVG: 319850 -34.8617 -105.221 -273.494 40.7426 -35.2554 -71.8495 -294.621 -40.4982 -37.306 ENERGY: 319850 2725.0670 11980.4540 6370.8017 235.2540 -122240.3533 1897.5169 713.8311 0.0000 30779.6871 -67537.7415 299.7280 -67321.3039 -67327.4897 299.0389 -267.9463 -242.6757 461915.6728 -34.2132 -35.8077 TCL: membrane dimensions at step 68900: {16.6230391448 -15.4110913042} TCL: Waters to push Up: 4453 4501 4549 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10095 10125 10200 10242 10293 10332 10413 10416 10575 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 16086 18979 19015 19018 19114 19117 19126 19132 19270 19390 19540 19711 20071 20398 20485 20818 22009 22984 23656 24829 25804 25921 28537 30729 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5323 5380 5425 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10461 10464 10563 10584 10596 10698 10722 10821 10920 10977 14913 14931 14949 14955 14994 15039 15066 15078 15093 15177 15249 15255 15288 15306 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19150 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19759 19771 19900 22231 23392 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30876 30882 34603 34732 36588 36657 38050 38707 39331 39532 40021 43252 45274 TCL: Reassign waters to push at step: 68900 PRESSURE: 319900 -190.965 -32.0015 -194.441 -41.5642 -135.795 121.676 29.5557 -36.0491 270.789 GPRESSURE: 319900 -184.249 -107.57 -218.214 23.4827 -58.7083 117.003 -7.07363 26.9881 303.429 PRESSAVG: 319900 -21.6067 74.7765 -264.597 126.814 48.4459 -59.6285 -84.589 -79.6183 121.818 GPRESSAVG: 319900 -17.0204 79.5428 -254.733 119.814 45.4532 -66.625 -80.4753 -83.2696 117.629 ENERGY: 319900 2727.8937 12002.7557 6335.9418 253.9321 -122511.3818 2120.4421 753.6830 0.0000 30819.3078 -67497.4255 300.1138 -67282.2854 -67288.0305 299.9357 -18.6567 20.1572 461480.1733 49.5524 48.6873 PRESSURE: 319950 26.2408 -20.1192 -24.4701 19.1066 144.616 69.1324 26.9874 -194.501 -11.0154 GPRESSURE: 319950 36.7536 -130.06 46.6352 71.0762 277.318 157.429 -12.6358 -206.639 -30.6222 PRESSAVG: 319950 -6.15202 -26.7267 -187.809 -22.7572 -34.8145 211.042 -7.64584 -30.3045 36.8352 GPRESSAVG: 319950 -9.45773 -26.0768 -189.166 -12.3001 -42.0001 223.498 -3.36189 -38.8427 40.1268 ENERGY: 319950 2704.9701 12050.0110 6325.8372 253.0106 -122541.4177 2076.7127 736.6423 0.0000 30840.3173 -67553.9166 300.3184 -67339.9889 -67338.5013 299.7279 53.2805 94.4831 461696.4386 -1.3771 -3.7770 TCL: membrane dimensions at step 69000: {16.6331278326 -15.452662799} TCL: Waters to push Up: 4435 4453 4501 4549 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10242 10275 10293 10332 10389 10413 10416 10575 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 16086 18979 18991 19015 19018 19114 19117 19126 19132 19270 19315 19390 19540 19711 20071 20485 20818 21124 23656 24829 25804 25921 28537 30867 30921 30945 32708 32819 34633 34744 34804 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 10986 14913 14931 14949 14955 15039 15045 15066 15093 15177 15249 15255 15276 15288 15306 15396 15420 15486 15489 15522 15525 15549 15564 15612 15825 15909 15984 16068 16074 16077 16083 16104 18982 19000 19021 19030 19060 19147 19150 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19759 19771 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30876 30882 34603 34726 34732 36588 36657 37252 38050 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 69000 PRESSURE: 320000 -73.9394 47.4638 165.235 180.429 201.3 367.621 282.854 68.1003 459.022 GPRESSURE: 320000 -112.362 114.648 132.759 213.814 252.114 315.986 238.792 38.3 496.327 PRESSAVG: 320000 22.1045 89.7016 81.3457 176.18 64.4669 483.897 206.067 170.238 -33.6941 GPRESSAVG: 320000 18.0806 90.9901 76.2673 176.112 69.8016 485.829 208.118 171.306 -41.5949 TIMING: 320000 CPU: 1948.83, 0.027931/step Wall: 1948.83, 0.027931/step, 1.41207 hours remaining, 87908 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320000 2772.8141 12110.4893 6357.8437 248.4777 -122288.2436 1940.8215 733.6899 0.0000 30592.7583 -67531.3490 297.9077 -67317.7041 -67314.3401 299.5430 195.4611 212.0266 461181.9074 17.6258 15.4291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING COORDINATES TO DCD FILE AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 320050 77.0059 38.4922 301.159 340.631 211.727 -272.851 380.484 -407.299 -6.89856 GPRESSURE: 320050 -36.9961 144.329 254.181 329.045 234.568 -313.154 213.524 -543.291 148.73 PRESSAVG: 320050 -4.85812 -47.7221 103.282 192.106 87.7671 151.25 234.607 -31.0288 20.7145 GPRESSAVG: 320050 -13.6306 -49.3031 111.655 188.978 86.3523 149.83 227.919 -37.5437 23.76 ENERGY: 320050 2786.7435 11921.0684 6347.2385 247.8230 -122224.1787 1906.1509 721.4905 0.0000 30665.6295 -67628.0344 298.6173 -67412.3841 -67416.4019 299.1414 93.9447 115.4339 461238.7108 34.5412 32.1606 TCL: membrane dimensions at step 69100: {16.6490427168 -15.4660118322} TCL: Waters to push Up: 4453 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10161 10200 10224 10242 10293 10332 10389 10413 10416 10479 10575 10671 10740 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15372 15441 15492 15555 15582 15633 15804 15828 16086 18979 19015 19018 19114 19117 19126 19270 19315 19390 19540 19711 20071 20485 21124 23656 25804 25921 28537 30729 30834 30867 30921 30945 32708 32792 32819 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4528 4552 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5140 5323 5380 5425 5548 5632 5677 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10383 10461 10464 10563 10584 10596 10617 10698 10722 10821 10920 10977 14913 14931 14949 14955 15039 15045 15066 15093 15177 15249 15255 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 16116 19000 19021 19030 19060 19150 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19759 19771 19861 19900 22231 24250 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30876 30882 34603 34726 34732 36588 36657 37252 38050 38218 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 69100 PRESSURE: 320100 -622.181 -23.4335 -101.699 190.703 308.774 479.828 104.868 181.158 107.371 GPRESSURE: 320100 -611.349 -10.7748 -29.8174 113.997 288.604 444.975 90.7009 134.35 219.161 PRESSAVG: 320100 -60.2309 -5.93174 4.16189 240.751 22.3055 81.615 177.042 -106.13 23.1218 GPRESSAVG: 320100 -55.8585 -7.27578 -13.8142 245.179 15.7127 77.3039 187.583 -110.285 31.0345 ENERGY: 320100 2801.8790 12059.5972 6340.9371 240.9151 -122219.1233 1987.4528 728.5632 0.0000 30509.4149 -67550.3641 297.0961 -67336.3602 -67334.4211 298.8650 -68.6786 -34.5279 461796.3454 -4.9346 -3.0371 PRESSURE: 320150 -33.0756 312.073 -24.6581 490.785 -213.969 55.1377 4.86883 -264.878 378.494 GPRESSURE: 320150 32.6581 335.974 9.37746 466.424 -150.718 -71.7151 66.4763 -249.206 294.34 PRESSAVG: 320150 -37.2581 -33.1627 -172.412 110.502 16.3045 122.09 -18.2696 -166.462 95.07 GPRESSAVG: 320150 -28.6282 -28.7792 -168.381 113.625 19.2876 124.171 -27.2823 -155.301 83.61 ENERGY: 320150 2765.5384 11914.7313 6328.3577 237.6131 -122425.3929 1850.5737 723.5381 0.0000 30946.8827 -67658.1579 301.3561 -67447.1914 -67433.4492 299.0812 43.8165 58.7600 460708.6064 24.7055 24.7565 TCL: membrane dimensions at step 69200: {16.6404731957 -15.4724771871} TCL: Waters to push Up: 4453 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9882 9918 10035 10047 10062 10200 10242 10275 10293 10332 10389 10413 10416 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15372 15441 15492 15555 15582 15633 15804 15828 16086 18979 18991 19015 19018 19114 19117 19126 19132 19270 19315 19390 19540 19711 20071 20485 21088 21124 23656 24829 25804 25921 28537 30729 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5323 5380 5425 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10455 10461 10464 10509 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15045 15066 15093 15177 15249 15255 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19147 19150 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19759 19771 19813 19861 19900 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 30876 30882 34603 34726 34732 36588 36657 36744 37252 38218 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 69200 PRESSURE: 320200 -47.9827 -11.6883 52.1919 78.3928 314.71 11.9531 143.957 -66.2274 -663.4 GPRESSURE: 320200 -91.5365 135.021 77.37 -24.2172 312.314 107.305 131.374 -69.535 -521.962 PRESSAVG: 320200 -14.4684 -47.1229 7.02027 102.398 -83.2996 195.386 18.5114 19.2969 40.2753 GPRESSAVG: 320200 -29.1915 -42.7902 16.3253 88.7606 -72.7756 199.947 16.8046 15.5819 43.211 ENERGY: 320200 2805.2134 12007.9927 6338.2534 227.9313 -122110.0783 1766.4776 739.1333 0.0000 30565.9583 -67659.1185 297.6467 -67446.9435 -67440.5525 298.6158 -132.2242 -100.3949 461881.4115 -19.1642 -19.5853 PRESSURE: 320250 -105.355 -219.096 139.88 -64.925 -370.835 145.535 -2.51732 215.443 -424.269 GPRESSURE: 320250 70.0425 -216.836 58.9828 -189.323 -404.949 56.92 5.50922 165.88 -444.576 PRESSAVG: 320250 -68.9033 -220.415 52.3487 -94.6278 -5.30709 92.5515 61.5735 115.483 25.3866 GPRESSAVG: 320250 -64.6711 -226.684 48.3103 -93.9556 -5.06446 93.241 57.6388 116.855 20.09 ENERGY: 320250 2892.5030 12080.6833 6332.3338 263.4209 -122521.8205 2040.2658 724.7745 0.0000 30571.8147 -67616.0245 297.7038 -67399.8524 -67407.3963 299.5016 -300.1531 -259.8277 461455.0400 -16.2746 -16.5485 TCL: membrane dimensions at step 69300: {16.676194751 -15.4606564711} TCL: Waters to push Up: 4453 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9852 9858 9882 9918 10035 10047 10062 10095 10242 10275 10293 10332 10389 10413 10416 10479 10575 10608 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15120 15132 15165 15225 15267 15300 15372 15441 15492 15555 15582 15633 15804 15828 16086 18949 18979 19015 19018 19114 19117 19126 19132 19270 19315 19390 19540 19711 20071 20485 20818 21088 22984 23035 23656 25804 25921 30729 30834 30867 30921 30945 32819 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15045 15066 15093 15177 15249 15255 15288 15306 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 16116 18982 19000 19021 19030 19060 19147 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19771 19813 19861 19900 22231 23392 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30792 30876 30882 34603 34732 36588 36657 37252 38218 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 69300 PRESSURE: 320300 148.41 113.553 72.2256 499.567 369.662 191.495 -79.9843 296.273 658.309 GPRESSURE: 320300 144.081 137.35 88.4868 520.829 257.345 217.728 -0.715421 323.223 843.599 PRESSAVG: 320300 37.0699 -246.426 151.653 5.44125 -41.5604 -35.6188 7.06313 16.5248 -90.7796 GPRESSAVG: 320300 35.3103 -246.659 152.295 4.63754 -51.9887 -35.5934 13.915 12.9969 -83.4456 ENERGY: 320300 2734.0376 12094.8906 6298.5066 239.9489 -122321.5645 1955.6689 746.9372 0.0000 30761.0115 -67490.5633 299.5461 -67274.1087 -67281.0572 299.4090 392.1270 415.0079 461782.3032 -31.7567 -33.3747 PRESSURE: 320350 -161.488 -155.306 -72.9352 119.68 -57.6366 -165.151 -160.311 -238.484 328.683 GPRESSURE: 320350 -61.6756 -151.297 -46.3904 235.261 -146.65 -286.285 -198.328 -337.554 341.526 PRESSAVG: 320350 -44.7818 -183.199 9.17441 184.133 -83.2162 49.9356 -125.846 105.23 3.47539 GPRESSAVG: 320350 -48.2205 -184.571 18.3195 193.129 -79.0975 51.8878 -143.14 110.577 3.45936 ENERGY: 320350 2827.7864 12133.9437 6335.9239 250.1399 -122792.8721 2135.5406 733.7295 0.0000 30963.0315 -67412.7766 301.5134 -67198.0395 -67195.7953 300.4151 36.5197 44.4002 460826.0324 -41.5075 -41.2862 TCL: membrane dimensions at step 69400: {16.7136849507 -15.4749429638} TCL: Waters to push Up: 4453 4501 4549 4564 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9858 9918 9942 10035 10047 10062 10095 10161 10242 10275 10293 10332 10389 10413 10416 10479 10575 10608 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 16086 18949 18979 18991 19015 19018 19114 19117 19126 19132 19270 19315 19390 19540 19711 20071 20485 22786 23035 23656 25804 25921 30729 30867 30921 30945 32819 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5323 5425 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15093 15177 15186 15249 15255 15288 15306 15396 15420 15471 15486 15489 15522 15525 15549 15564 15612 15825 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19147 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19771 19789 19861 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28519 30876 30882 32765 34603 34732 36588 36657 36744 37252 38218 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 69400 PRESSURE: 320400 -443.002 -73.2083 107.751 -147 -2.43381 -376.813 101.585 -494.726 -115.581 GPRESSURE: 320400 -455.888 -156.042 112.471 -226.737 74.388 -296.883 -3.06441 -481.459 -185.386 PRESSAVG: 320400 139.642 -130.993 -166.996 -17.4879 8.68693 -190.127 -179.458 -363.51 70.0562 GPRESSAVG: 320400 145.497 -129.349 -172.127 -13.8482 3.37664 -186.899 -176.931 -374.901 63.1181 ENERGY: 320400 2830.4155 12072.1164 6315.9425 257.8067 -122358.6504 1986.8854 723.7652 0.0000 30814.8190 -67356.8998 300.0701 -67142.0244 -67139.6307 300.7881 -187.0057 -188.9622 461197.6753 72.7949 70.6640 PRESSURE: 320450 -82.0615 151.14 209.008 -81.7276 -214.747 -114.084 234.85 144.532 60.8833 GPRESSURE: 320450 -29.5373 287.798 280.467 -119.987 -286.496 -98.2817 145.609 245.833 172.082 PRESSAVG: 320450 -54.0463 221.023 50.9703 4.48113 51.2072 -327.825 105.856 -246.76 -17.722 GPRESSAVG: 320450 -56.0146 225.612 59.2699 -4.78606 49.9513 -324.941 98.3888 -239.402 -23.1424 ENERGY: 320450 2811.1453 12170.0508 6271.8449 251.6415 -122457.3157 2009.7847 731.2314 0.0000 30909.2791 -67302.3380 300.9899 -67085.5941 -67093.7915 300.5470 -78.6417 -47.9839 460738.7302 -6.8537 -9.7352 TCL: membrane dimensions at step 69500: {16.7100588002 -15.4348818047} TCL: Waters to push Up: 4453 4501 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10149 10161 10224 10275 10293 10332 10389 10413 10416 10479 10575 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 15828 16086 16242 18949 18979 19015 19018 19114 19117 19126 19132 19270 19315 19390 19540 19711 20071 20485 21124 22786 23035 23656 25804 25921 30729 30867 30921 30945 32819 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5053 5062 5068 5140 5200 5224 5380 5425 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10509 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15045 15066 15093 15177 15186 15249 15255 15288 15306 15396 15420 15486 15489 15522 15525 15549 15564 15612 15825 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19147 19177 19183 19195 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19771 19789 19861 22231 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 27346 27514 28240 28519 30792 30876 30882 34603 34732 36588 36657 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 69500 PRESSURE: 320500 215.51 -112.077 231.781 -309.569 84.5486 427.842 250.666 522.699 231.992 GPRESSURE: 320500 320.843 135.423 239.567 -194.117 53.2674 339.687 221.021 731.378 169.523 PRESSAVG: 320500 -9.03582 155.805 73.025 -98.0232 80.2508 -12.8594 32.9261 173.651 43.2281 GPRESSAVG: 320500 -10.0603 168.182 68.3047 -86.4809 69.0519 -24.8856 44.656 182.911 38.8055 TIMING: 320500 CPU: 1962.79, 0.0279321/step Wall: 1962.79, 0.0279321/step, 1.40824 hours remaining, 87777 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320500 2675.3542 12066.5925 6258.6793 237.5061 -122345.1917 2064.6670 709.5776 0.0000 31001.9459 -67330.8691 301.8923 -67115.1262 -67116.7002 301.4237 177.3501 181.2112 460064.0965 38.1477 32.5990 PRESSURE: 320550 -155.949 -113.254 59.4964 -212.781 -188.528 397.272 29.1744 275.966 287.9 GPRESSURE: 320550 -163.824 -169.562 7.2005 -198.562 -224.617 445.633 72.8312 62.3323 393.803 PRESSAVG: 320550 -13.8561 110.812 68.5311 -8.77707 -82.8984 105.554 115.761 162.223 31.8538 GPRESSAVG: 320550 -14.4741 116.036 70.2205 -12.6108 -77.6189 113.362 119.602 151.728 30.7035 ENERGY: 320550 2738.6362 11884.5791 6317.7267 248.9611 -122131.3012 1879.6549 735.9192 0.0000 30852.0751 -67473.7489 300.4329 -67261.1969 -67250.3582 300.4505 -18.8591 1.7872 460153.7310 -21.6336 -20.4632 TCL: membrane dimensions at step 69600: {16.6810472642 -15.4101746209} TCL: Waters to push Up: 4453 4501 4549 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10095 10125 10149 10161 10224 10242 10275 10293 10332 10389 10413 10416 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 15828 16086 18952 18979 19015 19018 19114 19117 19126 19132 19270 19315 19390 19540 19711 20071 20485 21124 22786 22984 23035 23656 24829 25804 25921 28537 30834 30867 30921 30945 32792 32819 34744 36558 36642 36669 39217 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4960 4966 5002 5068 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9903 9906 9909 9936 9954 10113 10188 10215 10341 10350 10383 10455 10461 10464 10509 10563 10584 10590 10596 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15093 15186 15249 15255 15288 15306 15396 15420 15486 15489 15522 15525 15549 15564 15612 15825 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19771 19789 19861 19900 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 30897 32765 32894 34603 34732 36588 36657 36744 37252 38218 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 69600 PRESSURE: 320600 108.693 -233.875 -52.9946 -294.266 -208.458 -162.512 -370.403 -344.777 -9.65483 GPRESSURE: 320600 119.012 -135.992 -35.5353 -339.759 -215.196 -231.213 -505.633 -376.438 56.8566 PRESSAVG: 320600 -26.5728 -17.509 28.343 -165.458 -63.5644 160.206 -162.445 -3.61207 52.5429 GPRESSAVG: 320600 -30.151 -23.1615 31.3929 -162.694 -63.2883 152.296 -167.355 -0.858619 56.1874 ENERGY: 320600 2754.6325 12095.4463 6335.3747 270.1278 -122200.4397 1932.9075 718.1035 0.0000 30671.7631 -67422.0845 298.6770 -67205.1934 -67212.9320 299.7776 -36.4734 -13.1088 460630.7972 -12.5314 -12.4173 PRESSURE: 320650 -638.421 44.6638 490.135 134.434 156.625 79.13 3.00112 -57.064 281.916 GPRESSURE: 320650 -503.461 30.6246 435.244 273.533 122.649 62.1332 13.8994 -42.451 249.774 PRESSAVG: 320650 2.38901 8.84454 163.32 38.8796 11.6752 -123.237 -266.931 -306.509 -13.0271 GPRESSAVG: 320650 16.5231 10.8307 160.081 39.0785 -2.21123 -112.944 -274.868 -309.418 -16.6485 ENERGY: 320650 2821.9627 12073.0076 6358.9333 258.2434 -122230.0910 1908.8861 727.0806 0.0000 30543.9199 -67538.0575 297.4321 -67319.0557 -67334.1564 300.0360 -66.6266 -43.6791 460505.6734 0.3457 -0.7789 TCL: membrane dimensions at step 69700: {16.6804851553 -15.4392305215} TCL: Waters to push Up: 4453 4549 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5083 5218 5284 5422 5470 5533 5539 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10125 10149 10161 10242 10275 10293 10332 10389 10413 10416 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 16086 18952 18979 19015 19018 19117 19126 19132 19270 19315 19390 19540 19711 20071 20485 21124 22786 22984 23035 23656 24829 25804 25921 30834 30867 30921 30945 32792 32819 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10113 10188 10215 10341 10350 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15093 15177 15186 15249 15255 15288 15306 15396 15420 15486 15489 15522 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19771 19789 19861 19900 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 34603 34732 36588 36657 36744 37252 38218 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 69700 PRESSURE: 320700 221.03 -190.941 513.961 25.1176 -327.53 136.294 62.8264 109.44 4.59281 GPRESSURE: 320700 158.209 -210.077 553.655 40.8503 -184.916 80.4865 201.757 -77.4607 33.8088 PRESSAVG: 320700 18.6161 -25.9674 468.642 132.227 4.7833 -132.323 -28.3721 -222.522 12.7839 GPRESSAVG: 320700 8.72383 -36.0024 482.154 122.895 11.132 -145.223 -16.8999 -226.281 12.5636 ENERGY: 320700 2720.6542 11967.2032 6335.3729 264.7125 -122171.5174 1901.1351 733.3831 0.0000 30756.8623 -67492.1940 299.5057 -67276.5997 -67279.5853 299.2293 -33.9689 2.3670 460917.2457 12.0611 10.8065 PRESSURE: 320750 247.478 7.85009 576.423 54.0075 19.2553 269.425 263.122 176.24 93.7256 GPRESSURE: 320750 245.938 139.615 427.887 189.918 -20.4263 385.738 83.4307 86.6533 219.615 PRESSAVG: 320750 -87.8139 -47.0384 525.762 99.4099 62.8763 -71.434 109.906 -107.831 4.02839 GPRESSAVG: 320750 -94.8461 -44.9744 512.869 108.355 62.4027 -69.0856 111.047 -99.0488 4.21903 ENERGY: 320750 2765.4230 12037.6874 6337.6879 257.1350 -122290.1530 1999.5182 699.9904 0.0000 30834.2278 -67358.4832 300.2591 -67140.9187 -67153.1675 299.6783 120.1529 148.3754 460218.2575 -6.9697 -9.4081 TCL: membrane dimensions at step 69800: {16.6885468792 -15.4488492197} TCL: Waters to push Up: 4453 4549 4573 4594 4660 4669 4768 4840 4900 4915 5056 5083 5218 5284 5422 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10149 10161 10224 10242 10275 10293 10389 10413 10416 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 15828 16086 18952 18979 19015 19018 19117 19126 19270 19315 19390 19540 19711 20071 20485 21124 22786 23035 23656 24829 25804 25921 30867 30921 30945 32819 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4777 4819 4855 4897 4909 4960 4966 5002 5062 5068 5140 5200 5323 5380 5425 5548 5632 5803 5809 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10509 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15093 15177 15186 15249 15255 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15564 15612 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19177 19183 19267 19276 19291 19333 19357 19411 19531 19537 19633 19678 19759 19771 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30792 30876 30882 34603 34726 34732 36588 36657 36744 37252 38218 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 69800 PRESSURE: 320800 380.608 275.391 304.368 224.832 50.225 292.983 222.902 -228.962 68.3927 GPRESSURE: 320800 414.125 118.719 341.201 300.619 17.5961 402.178 279.792 -251.376 95.2931 PRESSAVG: 320800 38.6949 131.09 473.595 71.5123 -47.818 184.762 258.335 -149.376 116.673 GPRESSAVG: 320800 49.9355 119.849 471.364 81.3665 -54.3151 181.839 248.98 -139.079 108.162 ENERGY: 320800 2774.1044 12027.2384 6367.6634 249.9942 -122366.5592 1937.6774 709.3698 0.0000 31031.8281 -67268.6835 302.1833 -67054.4405 -67049.5389 300.1571 166.4085 175.6715 460894.6500 35.8498 34.5942 PRESSURE: 320850 -14.2645 336.328 -111.336 479.889 -182.341 -4.519 -155.773 -260.817 -342.988 GPRESSURE: 320850 -68.8139 236.385 -129.688 508.85 -133.209 167.662 3.36525 -373.495 -250.381 PRESSAVG: 320850 100.921 5.34313 112.367 64.1475 40.0851 205.541 51.5518 -289.644 17.1785 GPRESSAVG: 320850 90.1519 13.5715 120.395 51.9121 46.0526 217.644 49.8681 -294.323 19.5648 ENERGY: 320850 2750.7516 12040.2898 6359.0483 255.4470 -122330.3668 1980.8612 719.5061 0.0000 30878.4583 -67346.0045 300.6898 -67130.5648 -67125.2784 300.8006 -179.8643 -150.8014 460999.6159 52.7281 51.9231 TCL: membrane dimensions at step 69900: {16.6599843077 -15.4377898262} TCL: Waters to push Up: 4453 4501 4549 4573 4594 4660 4669 4768 4840 4900 4915 5056 5083 5218 5284 5422 5533 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9858 9918 10035 10047 10062 10095 10149 10161 10200 10242 10275 10293 10389 10413 10416 10479 10575 10671 10740 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 15828 16086 18979 19015 19018 19117 19126 19270 19315 19390 19540 19711 20071 20485 21124 22786 23035 23656 24829 25804 25921 28537 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9903 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10509 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15045 15066 15093 15177 15186 15249 15255 15288 15306 15357 15420 15486 15489 15522 15549 15552 15564 15612 15615 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19177 19183 19267 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19717 19771 19789 19861 19900 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 28519 30876 30882 34603 34726 34732 36588 36657 36744 37252 38218 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 69900 PRESSURE: 320900 -140.143 128.334 -96.4103 295.327 -89.4947 -441.989 2.79812 -213.75 250.128 GPRESSURE: 320900 92.9631 125.144 -141.768 281.221 -195.9 -488.483 -15.6569 -341.493 216.658 PRESSAVG: 320900 -38.5152 34.9518 12.0883 181.439 62.893 -235.387 -28.8877 -202.82 -17.8167 GPRESSAVG: 320900 -39.6502 38.4492 -1.04954 187.483 64.2119 -242.925 -15.8038 -206.975 -10.759 ENERGY: 320900 2732.7417 12027.8307 6342.6293 274.1150 -122048.1067 1804.2608 729.5790 0.0000 30827.0959 -67309.8544 300.1896 -67097.4519 -67082.2826 301.0221 6.8301 37.9073 461413.0711 2.1870 4.6009 PRESSURE: 320950 -138.261 -57.8872 -219.533 69.7376 62.2621 -623.356 228.393 -387.562 50.3638 GPRESSURE: 320950 -50.4082 39.4871 -135.052 123.549 104.519 -678.639 30.3872 -452.638 -9.73368 PRESSAVG: 320950 10.3049 -93.5549 -427.427 24.5566 0.518693 -515.424 -158.762 -272.304 -43.7436 GPRESSAVG: 320950 9.77448 -83.7245 -439.267 27.553 0.903877 -515.753 -159.282 -280.602 -47.6735 ENERGY: 320950 2800.2903 12045.3146 6362.2938 239.5491 -122263.0113 1790.7597 731.3571 0.0000 30948.0663 -67345.3804 301.3676 -67129.1074 -67132.0269 300.9881 -8.5451 14.7922 460682.2088 -10.9733 -12.3317 TCL: membrane dimensions at step 70000: {16.6373945756 -15.4476708145} TCL: Waters to push Up: 4453 4474 4501 4549 4573 4594 4660 4768 4840 4900 4915 5056 5083 5218 5284 5422 5470 5533 5611 5737 5800 5827 5905 5968 6031 6055 6061 9849 9858 9918 9942 10047 10062 10095 10161 10242 10275 10293 10389 10413 10416 10479 10575 10608 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15225 15267 15345 15372 15441 15492 15555 15582 15633 15804 15828 18979 19015 19018 19117 19126 19132 19270 19315 19390 19540 19711 20071 20485 21124 23035 23656 24829 25804 25921 28537 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 40294 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5053 5062 5068 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10248 10341 10350 10371 10383 10455 10461 10464 10509 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15045 15066 15093 15177 15186 15249 15255 15288 15306 15357 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16116 18982 19000 19021 19030 19060 19177 19183 19195 19267 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19771 19789 19861 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 28519 30876 30882 32765 34726 34732 36588 36657 36744 38218 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 70000 WRITING COORDINATES TO DCD FILE AT STEP 321000 WRITING COORDINATES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 321000 146.383 -43.651 -536.246 77.1043 -56.6094 201.217 -147.936 213.132 -346.679 GPRESSURE: 321000 108.147 -108.998 -557.679 131.38 -33.0734 241.982 13.6812 271.621 -261.859 PRESSAVG: 321000 -16.7844 -110.828 -524.875 88.1103 35.1327 -253.442 -57.1861 -88.7278 29.6663 GPRESSAVG: 321000 -17.6397 -103.794 -514.426 88.5419 36.7877 -249.295 -60.0568 -88.4446 25.5939 TIMING: 321000 CPU: 1976.81, 0.0280281/step Wall: 1976.81, 0.0280281/step, 1.40919 hours remaining, 88029 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 321000 2779.9105 12147.5177 6329.3070 242.9717 -122161.3729 1789.2060 701.9446 0.0000 30716.0617 -67454.4538 299.1084 -67242.2261 -67231.2087 300.2418 -85.6353 -62.2617 461154.5871 16.0049 14.9140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 321000 PRESSURE: 321050 -110.035 -128.858 9.17306 -283.122 100.976 536.318 196.119 159.072 -6.2228 GPRESSURE: 321050 -33.1547 -150.235 116.168 -274.272 73.8864 504.178 253.632 48.9278 35.9766 PRESSAVG: 321050 144.117 -15.967 -151.381 -36.5731 -10.7575 313.235 146.026 89.3148 49.3222 GPRESSAVG: 321050 145.712 -28.5834 -151.698 -25.5605 -14.7525 306.033 148.9 97.152 51.5427 ENERGY: 321050 2787.0085 12060.0456 6320.8062 247.8965 -122235.1976 2001.2205 709.1273 0.0000 30648.1533 -67460.9395 298.4471 -67243.5953 -67252.0030 299.0607 -5.0938 25.5694 460833.2182 60.8939 60.8339 TCL: membrane dimensions at step 70100: {16.6370169975 -15.4022480364} TCL: Waters to push Up: 4453 4501 4549 4573 4594 4660 4669 4726 4768 4840 4900 4915 5056 5218 5284 5422 5470 5533 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9858 9918 10047 10062 10161 10242 10275 10293 10389 10413 10416 10479 10575 10608 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 15828 18952 18979 19018 19114 19117 19126 19132 19270 19315 19390 19540 19711 20071 20485 21124 23035 23656 24829 25804 25921 28537 30834 30867 30921 30945 32792 32819 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4522 4585 4603 4651 4654 4819 4855 4897 4909 4921 4960 4966 5053 5062 5068 5140 5200 5224 5323 5548 5632 5803 5809 9879 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15045 15057 15066 15093 15177 15186 15249 15255 15288 15306 15357 15396 15420 15486 15489 15522 15549 15564 15612 15825 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19177 19183 19195 19267 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19717 19771 19900 22231 23392 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30876 30882 34603 34726 34732 36588 36657 36744 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 70100 PRESSURE: 321100 328.431 -127.947 409.886 -344.304 -323.427 12.451 388.481 -167.426 271.079 GPRESSURE: 321100 325.789 -33.9358 375.666 -375.465 -320.983 -20.616 364.626 -95.1726 347.622 PRESSAVG: 321100 63.1767 95.482 175.224 -137.751 28.2936 204.328 241.338 -141.082 -28.0495 GPRESSAVG: 321100 62.4499 101.773 172.528 -140.896 32.0177 214.46 239.061 -152.579 -29.2312 ENERGY: 321100 2840.2631 12015.2257 6307.4305 251.6227 -122126.5528 1849.1228 737.0664 0.0000 30743.4179 -67382.4037 299.3748 -67169.1113 -67163.1280 299.3298 92.0276 117.4758 461311.8958 21.1403 21.7455 PRESSURE: 321150 60.0486 -367.45 -33.2582 -348.012 48.1082 -290.126 -98.0064 -105.73 -592.464 GPRESSURE: 321150 95.6933 -178.828 21.613 -271.126 14.7495 -420.247 10.8765 -121.006 -542.01 PRESSAVG: 321150 115.104 -100.245 275.628 -214.261 37.0131 -121.478 205.153 -80.4137 -37.4611 GPRESSAVG: 321150 116.143 -89.3497 281.729 -226.548 29.4108 -136.416 201.15 -73.551 -36.0856 ENERGY: 321150 2749.3176 12053.4372 6279.8614 238.4964 -122137.3397 1744.7340 720.0801 0.0000 30866.4308 -67484.9823 300.5727 -67271.0732 -67265.7434 299.9071 -161.4357 -143.8558 461336.7971 38.2185 36.4893 TCL: membrane dimensions at step 70200: {16.5884024269 -15.4016980156} TCL: Waters to push Up: 4453 4549 4573 4594 4660 4669 4726 4768 4792 4840 4900 4915 5020 5056 5218 5284 5422 5470 5533 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9858 9918 9942 10047 10062 10095 10161 10242 10275 10293 10389 10413 10416 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15267 15345 15372 15441 15492 15555 15582 15633 15804 15828 18952 18979 19018 19114 19117 19126 19132 19270 19315 19390 19540 19711 20071 20485 21124 23035 23656 24829 25558 25804 25921 30729 30834 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4603 4651 4654 4807 4819 4855 4897 4909 4960 4966 5002 5062 5068 5140 5200 5425 5548 5632 5803 5809 9879 9903 9906 9909 10113 10188 10215 10248 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 15039 15066 15093 15177 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19177 19183 19267 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19717 19759 19771 19789 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30876 30882 32894 34726 34732 36588 36657 36744 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 70200 PRESSURE: 321200 518.995 77.5676 -509.468 292.515 -100.158 -192.12 -471.285 -77.3732 -308.991 GPRESSURE: 321200 469.652 89.1572 -610.389 397.237 50.1728 -163.662 -550.505 27.7066 -334.559 PRESSAVG: 321200 -2.96288 -44.6945 -314.87 84.9408 -52.0081 -329.89 -323.85 -145.884 59.4057 GPRESSAVG: 321200 -10.2887 -50.5082 -308.462 84.4175 -44.105 -326.984 -327.055 -152.42 56.4808 ENERGY: 321200 2779.8566 11967.6690 6268.1674 251.5973 -122385.9878 2045.3847 721.3193 0.0000 30881.2865 -67470.7071 300.7173 -67257.9357 -67248.9573 299.8888 36.6152 61.7554 461733.6118 1.4783 0.6957 PRESSURE: 321250 -187.965 133.589 -317.991 68.6087 -109.459 89.8984 57.511 230.375 678.764 GPRESSURE: 321250 -15.3134 120.275 -226.894 118.359 -154.112 92.9667 53.5953 408.806 609.013 PRESSAVG: 321250 54.8252 -10.1459 -595.679 46.8073 -56.3711 76.5779 -374.335 222.906 38.9716 GPRESSAVG: 321250 54.6508 -16.5237 -598.499 52.2412 -61.5763 77.7652 -369.707 224.691 37.6375 ENERGY: 321250 2812.9269 12104.0780 6285.9112 241.1385 -122265.1688 1893.2023 734.3300 0.0000 30747.8679 -67445.7140 299.4181 -67228.3845 -67237.2138 300.1687 127.1137 146.5291 461597.5369 12.4752 10.2374 TCL: membrane dimensions at step 70300: {16.5863535046 -15.380418664} TCL: Waters to push Up: 4453 4501 4549 4561 4573 4594 4660 4669 4726 4768 4792 4840 4900 4915 5020 5056 5218 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9858 9918 10047 10062 10095 10161 10224 10242 10275 10293 10389 10413 10416 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15225 15267 15291 15300 15345 15372 15441 15492 15555 15582 15633 15804 15828 18952 18979 19018 19114 19117 19126 19132 19270 19315 19390 19711 20071 20485 21124 22984 23656 24829 25804 25921 30729 30834 30867 30921 30945 32819 34717 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4528 4585 4603 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5323 5425 5548 5632 5803 5809 9855 9903 9906 9909 10188 10215 10248 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15057 15066 15093 15177 15186 15249 15255 15288 15306 15357 15396 15420 15486 15489 15522 15549 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19717 19771 19789 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 30876 30882 32894 34726 34732 36588 36657 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 70300 PRESSURE: 321300 614.417 -23.4321 -443.105 17.3135 95.2397 418.04 -16.3363 211.703 186.908 GPRESSURE: 321300 594.717 -67.9428 -455.521 -16.0464 101.047 481.479 -24.5529 149.032 311.775 PRESSAVG: 321300 -107.576 122.432 -424.905 89.2688 37.4465 196.865 4.80036 196.891 -85.524 GPRESSAVG: 321300 -102.513 120.063 -424.966 75.4438 37.0743 201.521 2.80187 200.239 -86.7576 ENERGY: 321300 2729.4325 12019.7030 6332.2998 252.1444 -122183.0772 1985.0878 700.7037 0.0000 30846.8843 -67316.8218 300.3823 -67100.1645 -67109.6805 300.2751 298.8550 335.8460 461321.4387 -51.8844 -50.7319 PRESSURE: 321350 381.275 165.713 76.4303 122.259 -210.554 243.709 242.962 -161.168 -430.232 GPRESSURE: 321350 346.425 101.558 55.8844 199.713 -153.474 163.072 153.195 -36.2412 -319.747 PRESSAVG: 321350 -0.599505 47.1482 -224.279 50.5301 11.8168 373.924 103.726 61.1401 81.3154 GPRESSAVG: 321350 -9.55665 56.8614 -218.615 50.1992 14.9213 372.197 100.357 58.201 82.2886 ENERGY: 321350 2732.1054 12125.0839 6352.2968 265.9833 -122458.2623 2059.0735 744.8255 0.0000 30851.6056 -67327.2883 300.4283 -67113.2067 -67109.4892 300.4471 -86.5039 -42.2656 460943.9905 30.8442 29.2177 TCL: membrane dimensions at step 70400: {16.5874725485 -15.4172654752} TCL: Waters to push Up: 4453 4549 4564 4573 4594 4660 4669 4726 4768 4840 4888 4900 4915 5020 5056 5218 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9858 9918 9942 10047 10062 10095 10161 10224 10242 10275 10293 10332 10389 10413 10416 10479 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 15828 16242 18952 18979 19018 19117 19126 19132 19270 19315 19390 19711 20071 20485 21124 22984 23656 24829 25804 25921 30729 30867 30921 30945 32819 34717 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4807 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5323 5380 5425 5548 5632 5803 5809 9855 9903 9906 9909 9954 10071 10188 10215 10248 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15093 15177 15186 15249 15255 15288 15306 15396 15420 15486 15489 15522 15549 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 18982 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19717 19771 19789 19861 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 27346 27514 28240 30876 30882 34726 34732 36657 37252 38218 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 70400 PRESSURE: 321400 41.5538 549.748 272.376 268.094 230.755 -44.5052 -78.377 -366.74 532.504 GPRESSURE: 321400 75.9971 472.284 177.003 261.321 236.443 -93.537 -137.671 -316.405 550.029 PRESSAVG: 321400 143.874 244.332 103.998 81.1712 -13.4162 117.983 0.458672 -325.026 -37.3908 GPRESSAVG: 321400 141.17 240.588 97.3362 94.7848 -10.579 121.455 6.02432 -322.462 -37.0117 ENERGY: 321400 2746.4938 12045.0369 6288.3016 253.7674 -122456.4732 2103.4697 730.1838 0.0000 30955.4082 -67333.8119 301.4391 -67124.5823 -67104.6159 300.8739 268.2709 287.4898 461088.1238 31.0225 31.1931 PRESSURE: 321450 -286.064 132.266 243.093 70.0212 -26.8688 -293.837 -94.7518 -42.1796 133.17 GPRESSURE: 321450 -278.657 1.34427 368.697 15.1236 -18.1999 -348.362 11.3226 83.6343 267.994 PRESSAVG: 321450 -59.5118 224.34 361.574 18.129 72.8976 -179.428 6.80075 -211.968 98.3882 GPRESSAVG: 321450 -52.6294 227.983 363.014 9.31119 77.6771 -184.736 20.2052 -214.968 87.5588 ENERGY: 321450 2775.7548 12025.3397 6271.3483 257.1680 -122162.7913 1950.4803 725.6974 0.0000 30809.4164 -67347.5864 300.0175 -67129.8389 -67142.1975 300.6497 -59.9209 -9.6209 461046.7426 37.2580 37.5355 TCL: membrane dimensions at step 70500: {16.5926215551 -15.4270163022} TCL: Waters to push Up: 4453 4549 4561 4573 4594 4660 4669 4726 4768 4840 4888 4900 4915 5020 5056 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 10047 10062 10095 10161 10224 10242 10275 10293 10389 10413 10416 10479 10575 10671 10740 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15120 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 18952 18979 19018 19114 19117 19126 19132 19270 19315 19390 19711 20071 20485 21124 22984 23035 23656 24829 25804 25921 30729 30834 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4777 4807 4819 4855 4897 4909 4960 4966 5002 5053 5068 5140 5200 5224 5323 5425 5548 5632 5803 5809 9855 9903 9906 9909 10071 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15057 15066 15093 15177 15186 15249 15255 15288 15306 15396 15420 15486 15489 15522 15549 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19717 19759 19771 19789 19861 19900 22231 22462 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 28240 30876 30882 30897 34726 34732 36657 37252 37606 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 70500 PRESSURE: 321500 -245.554 58.4572 200.976 368.534 -71.4004 -416.248 112.735 227.697 -284.119 GPRESSURE: 321500 -235.611 -44.5856 124.868 364.454 -63.3611 -356.417 62.191 375.978 -201.878 PRESSAVG: 321500 21.0219 -42.4809 223.932 84.704 -0.119443 -349.562 -12.9046 132.557 62.5335 GPRESSAVG: 321500 20.8729 -55.5812 220.718 88.7303 -4.95423 -343.139 -26.4303 142.2 67.5317 TIMING: 321500 CPU: 1990.86, 0.0281073/step Wall: 1990.86, 0.0281073/step, 1.40927 hours remaining, 87761 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 321500 2815.2503 12002.5318 6304.5315 242.8343 -121968.6742 1714.5141 726.3714 0.0000 30743.0965 -67419.5443 299.3717 -67203.8685 -67207.7636 300.8067 -200.3578 -166.9502 461583.4801 27.8120 27.8168 PRESSURE: 321550 -619.326 -595.457 -234.412 -147.948 -120.842 121.364 -241.993 459.537 -277.396 GPRESSURE: 321550 -480.35 -576.325 -238.863 -117.389 -109.865 56.143 -114.273 392.874 -342.386 PRESSAVG: 321550 -99.1796 -204.667 -15.1921 211.555 69.9923 -151.485 -9.66326 396.946 54.1865 GPRESSAVG: 321550 -98.8435 -214.409 -23.1535 217.638 70.0577 -161.438 -3.19369 391.957 48.3758 ENERGY: 321550 2744.7964 11986.5210 6269.9931 232.2034 -121899.6290 1604.2368 720.6147 0.0000 30871.2800 -67469.9838 300.6199 -67257.4998 -67246.6422 299.9730 -339.1879 -310.8668 461766.6913 8.3331 6.5300 TCL: membrane dimensions at step 70600: {16.5881215494 -15.3917094752} TCL: Waters to push Up: 4453 4549 4561 4573 4594 4660 4669 4726 4768 4840 4888 4900 4915 5020 5056 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9942 10047 10062 10095 10161 10242 10275 10293 10389 10413 10416 10479 10575 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 15828 18952 18979 19018 19114 19117 19126 19132 19270 19315 19390 19540 19711 20071 20485 21124 22984 23035 23656 24829 25804 25921 30729 30834 30867 30921 30945 32819 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4603 4651 4654 4807 4819 4855 4897 4909 4960 4966 5068 5200 5224 5323 5380 5425 5548 5632 5803 5809 9855 9903 9906 9909 10071 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15186 15249 15255 15288 15306 15396 15420 15486 15489 15522 15549 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16116 18982 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19717 19759 19771 19789 19900 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 27514 30876 30882 34726 34732 36657 37606 38218 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 70600 PRESSURE: 321600 529.439 -33.7628 -566.588 68.2132 188.65 -189.361 -485.775 -355.499 412.387 GPRESSURE: 321600 521.945 -30.111 -531.065 -48.7444 140.438 -210.461 -516.51 -383.937 480.056 PRESSAVG: 321600 -9.81513 -265.526 -102.488 24.686 -44.0058 7.96224 -97.2413 65.8355 -30.1182 GPRESSAVG: 321600 -13.5005 -255.352 -96.2869 29.5679 -46.3159 10.5837 -106.864 63.7362 -26.9002 ENERGY: 321600 2788.4772 12122.7475 6304.3983 244.8840 -122163.6663 2053.9365 727.9376 0.0000 30634.5205 -67286.7648 298.3144 -67070.5301 -67075.5708 298.8135 376.8256 380.8128 460604.2601 -27.9797 -28.9055 PRESSURE: 321650 125.628 187.227 -254.226 -214.569 -7.35226 -98.989 -185.151 -312.773 -220.408 GPRESSURE: 321650 181.302 212.925 -285.958 -280.216 75.9939 -34.5318 -58.2591 -262.756 -257.467 PRESSAVG: 321650 48.2467 113.584 -420.635 -47.7585 41.9647 47.8961 -292.858 -165.207 60.7713 GPRESSAVG: 321650 44.6374 103.366 -420.716 -56.7547 51.077 49.7911 -292.22 -164.362 55.0124 ENERGY: 321650 2803.9812 12007.6657 6330.0786 238.8097 -122176.0679 1808.1311 709.4657 0.0000 30934.8303 -67343.1057 301.2387 -67130.2989 -67118.4786 300.2756 -34.0442 -0.0572 460953.0715 50.3276 50.2422 TCL: membrane dimensions at step 70700: {16.5726877089 -15.3295742405} TCL: Waters to push Up: 4453 4549 4561 4573 4594 4660 4669 4726 4768 4840 4900 4915 5056 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9882 9918 10047 10062 10095 10161 10242 10275 10293 10389 10413 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15120 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 15828 18952 18979 19018 19114 19117 19126 19132 19270 19315 19390 19711 20071 20485 20818 21124 22984 23035 23656 24829 25804 25921 30729 30834 30867 30921 30945 32819 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4777 4819 4855 4897 4909 4960 4966 5002 5068 5140 5200 5224 5323 5425 5548 5632 5803 5809 9855 9879 9903 9906 9909 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10596 10617 10698 10722 10821 10920 10977 11004 14913 14931 14949 14955 15039 15066 15186 15249 15255 15288 15306 15396 15420 15471 15486 15489 15522 15549 15552 15564 15612 15615 15669 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19150 19177 19183 19195 19291 19333 19357 19411 19531 19537 19633 19678 19717 19759 19771 19861 19900 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 27514 28240 30876 30882 32894 34726 34732 36588 36657 37606 38218 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 70700 PRESSURE: 321700 527.085 322.097 -23.5149 50.051 654.648 150.891 -53.576 80.1227 259.655 GPRESSURE: 321700 594.503 381.097 -92.9911 64.0428 561.959 173.15 11.0625 -107.109 310.841 PRESSAVG: 321700 -26.6078 298.009 -190.103 -105.976 -75.9375 -104.599 -161.687 -275.404 -29.1169 GPRESSAVG: 321700 -23.1623 312.57 -189.032 -111.173 -81.8746 -99.9238 -156.076 -282.394 -27.5164 ENERGY: 321700 2730.8797 12126.1031 6248.4910 238.0511 -122477.7437 2062.9417 730.2855 0.0000 30968.7593 -67372.2323 301.5691 -67154.7772 -67159.1116 300.5674 480.4624 489.1008 460486.8361 -43.8874 -44.1844 PRESSURE: 321750 -396.945 -5.94651 -376.183 207.824 -417.028 15.163 -299.152 -72.6161 106.169 GPRESSURE: 321750 -454.838 -17.3497 -395.772 155.135 -214.001 85.3982 -239.515 -110.5 83.468 PRESSAVG: 321750 2.8404 213.115 -177.65 197.065 -39.5769 -69.4685 -124.588 -137.152 -79.8374 GPRESSAVG: 321750 4.35559 214.088 -176.12 189.974 -37.8681 -74.675 -126.008 -128.684 -82.5536 ENERGY: 321750 2689.5577 12015.9867 6272.3245 233.0746 -122451.2274 2087.9335 712.2321 0.0000 30937.9043 -67502.2140 301.2687 -67286.5174 -67281.4440 300.7237 -235.9345 -195.1240 460832.8277 -38.8579 -38.6887 TCL: membrane dimensions at step 70800: {16.5843078083 -15.365154478} TCL: Waters to push Up: 4453 4549 4573 4594 4660 4669 4726 4768 4792 4840 4888 4900 4915 5056 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9942 10047 10062 10095 10161 10242 10275 10293 10389 10413 10416 10479 10608 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15120 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 15828 18952 18979 19018 19114 19117 19126 19270 19315 19390 19711 20071 20485 21124 22984 23656 25558 25804 25921 30729 30867 30921 30945 32819 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4603 4651 4654 4777 4819 4855 4897 4909 4960 4966 5002 5068 5140 5200 5224 5323 5425 5548 5632 5803 5809 9855 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15057 15066 15177 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19150 19177 19183 19195 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19717 19771 19789 19861 19900 21421 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 27514 28240 30876 30882 34603 34726 34732 36588 36657 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 70800 PRESSURE: 321800 1.12464 -62.1282 16.0074 284.395 -140.497 239.391 -85.879 402.806 43.5683 GPRESSURE: 321800 90.4256 -87.9452 -67.4395 314.849 -93.9469 214.732 -128.091 379.857 10.9026 PRESSAVG: 321800 -51.8382 -40.6025 -136.763 307.931 -12.574 10.3269 -113.779 20.0347 39.1016 GPRESSAVG: 321800 -51.4882 -53.2811 -144.631 328.443 -18.2988 14.1949 -107.684 3.17588 41.8098 ENERGY: 321800 2752.2757 12037.3190 6328.7813 260.1148 -122130.8812 1785.0841 718.8167 0.0000 30908.3372 -67340.1526 300.9808 -67124.3995 -67122.6257 300.1939 -31.9345 2.4604 461750.4785 -8.4369 -9.3257 PRESSURE: 321850 -34.8656 -160.693 2.29561 -84.7119 -355.316 -388.044 2.76988 42.1055 -237.679 GPRESSURE: 321850 -45.1822 -126.087 -7.77896 24.1376 -417.521 -296.116 138.646 228.244 -81.0996 PRESSAVG: 321850 -43.0963 -44.3125 84.4415 161.598 -11.7853 -206.396 -13.8076 153.32 0.666822 GPRESSAVG: 321850 -43.1232 -48.936 98.2346 161.167 -12.9326 -208.428 -16.7137 169.187 3.44879 ENERGY: 321850 2827.3496 12024.9904 6320.4848 243.4847 -122102.3562 1851.0446 742.0073 0.0000 30665.0196 -67427.9752 298.6114 -67211.0436 -67214.1322 299.9424 -209.2869 -181.2677 462448.1867 -18.0716 -17.5357 TCL: membrane dimensions at step 70900: {16.5919138619 -15.3572377082} TCL: Waters to push Up: 4453 4465 4549 4561 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5281 5284 5422 5470 5533 5539 5611 5737 5740 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9942 10047 10062 10095 10161 10242 10275 10293 10389 10413 10479 10608 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15225 15267 15372 15441 15492 15555 15582 15633 15804 15828 18952 18979 19018 19114 19117 19126 19132 19270 19315 19390 19711 20071 20485 21124 22984 23656 24829 25558 25804 25921 30729 30867 30921 30945 32792 32819 34717 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5425 5548 5632 5803 5809 9855 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15057 15066 15177 15186 15249 15255 15288 15306 15357 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19150 19177 19183 19195 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19771 19789 19861 22231 23392 24250 24403 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 28240 30876 30882 32894 34726 34732 36588 36657 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 70900 PRESSURE: 321900 337.385 152.335 -443.23 -126.498 -33.6942 -322.849 0.979806 -91.5243 437.908 GPRESSURE: 321900 339.337 112.387 -321.719 -156.526 -58.3889 -277.019 72.5173 -22.7186 527.921 PRESSAVG: 321900 43.0732 112.458 -30.1411 -8.39576 -20.6925 -144.039 162.437 171.769 132.155 GPRESSAVG: 321900 44.3248 114.756 -31.2919 -10.8392 -20.9039 -133.197 161.798 161.327 135.837 ENERGY: 321900 2828.0921 12048.1522 6261.8046 239.4060 -122297.9427 1909.6108 702.0135 0.0000 30856.1518 -67452.7116 300.4726 -67233.0257 -67247.8606 299.7066 247.1997 269.6230 461991.6243 51.5119 53.0858 PRESSURE: 321950 -498.637 34.5145 -23.861 -322.246 -411.373 4.68749 366.138 -87.6099 396.971 GPRESSURE: 321950 -431.5 -58.5654 -49.5271 -339.545 -442.318 167.331 343.573 38.1234 420.215 PRESSAVG: 321950 27.5576 104.79 -212.017 -242.088 15.6557 37.6598 252.901 32.1819 -49.0857 GPRESSAVG: 321950 30.3595 95.8411 -214.561 -244.604 7.1582 32.7515 254.356 36.3844 -46.827 ENERGY: 321950 2812.8964 11978.6487 6276.0635 242.3689 -122266.4567 1935.0643 757.4073 0.0000 30721.3553 -67542.6523 299.1600 -67325.7386 -67331.2078 299.9170 -171.0130 -151.2009 462005.4676 -1.9575 -3.1031 TCL: membrane dimensions at step 71000: {16.5917166201 -15.3814629643} TCL: Waters to push Up: 4453 4549 4561 4573 4594 4660 4669 4768 4840 4900 4915 5056 5218 5281 5284 5422 5470 5533 5539 5611 5737 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 10047 10062 10095 10161 10224 10242 10275 10293 10389 10413 10479 10575 10608 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15225 15267 15300 15372 15441 15492 15555 15582 15633 15804 15828 18952 18979 19018 19114 19117 19126 19132 19270 19315 19390 20071 20485 21124 22984 23656 24829 25558 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 34717 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5425 5548 5632 5803 5809 9855 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15057 15066 15078 15177 15186 15249 15255 15288 15306 15357 15420 15471 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19150 19177 19183 19195 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19771 19789 19900 22231 24250 24907 24979 25393 25423 25456 26110 26293 26746 27346 28240 30876 30882 32894 34726 34732 36588 36657 37606 38140 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 71000 PRESSURE: 322000 473.126 29.6341 227.522 -91.1373 -45.4316 -58.0976 67.5117 -385.662 -259.279 GPRESSURE: 322000 572.787 84.0768 140.915 -133.244 -27.9488 -3.09858 112.471 -427.216 -323.927 PRESSAVG: 322000 5.75232 19.8461 -85.734 -201.229 6.50432 97.125 53.0163 -98.6818 22.0112 GPRESSAVG: 322000 1.53098 20.4331 -78.6486 -208.098 14.6444 99.718 50.3832 -88.2618 19.9757 TIMING: 322000 CPU: 2004.8, 0.0278809/step Wall: 2004.8, 0.0278809/step, 1.39405 hours remaining, 87905 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 322000 2724.8660 12025.4598 6341.4441 248.8467 -122136.0818 1848.5023 727.1490 0.0000 30833.8018 -67386.0122 300.2549 -67169.8025 -67172.8076 299.6742 56.1386 73.6371 461332.7331 11.4226 12.0503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 322000 WRITING COORDINATES TO DCD FILE AT STEP 322000 WRITING COORDINATES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 322050 305.701 -105.971 206.268 179.263 -366.034 352.495 -245.194 -69.0852 506.626 GPRESSURE: 322050 300.608 -75.2993 124.098 202.321 -222.296 358.778 -226.985 -87.2318 474.128 PRESSAVG: 322050 59.6922 194.014 60.685 290.051 68.2018 219.716 -314.666 -153.377 -41.1521 GPRESSAVG: 322050 56.8061 196.866 51.8319 289.552 66.8109 217.292 -322.617 -151.57 -40.9379 ENERGY: 322050 2759.5357 11964.0776 6343.4312 250.4186 -122276.3666 1993.4703 711.6014 0.0000 30881.2726 -67372.5591 300.7172 -67152.8499 -67166.6852 299.8388 148.7646 184.1468 460715.6486 28.9140 27.5597 TCL: membrane dimensions at step 71100: {16.5780606682 -15.3259121182} TCL: Waters to push Up: 4453 4549 4561 4573 4594 4660 4669 4768 4792 4840 4900 4915 5218 5281 5284 5422 5470 5485 5533 5539 5611 5737 5740 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9882 9918 10047 10062 10095 10125 10161 10170 10224 10242 10275 10293 10389 10413 10416 10479 10575 10608 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15120 15132 15165 15225 15267 15300 15441 15492 15555 15582 15633 15804 15828 16086 18952 18979 19018 19114 19117 19126 19132 19270 19315 19390 19711 20071 20485 21124 22984 23656 24829 25558 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 34717 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5425 5548 5632 5803 5809 9855 9903 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10698 10722 10821 10920 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19150 19177 19183 19195 19291 19333 19357 19402 19411 19531 19537 19633 19678 19771 19789 19900 22231 24250 24907 24979 25393 25423 25456 26110 26293 26641 27346 28240 30876 30882 32894 34726 34732 36588 36657 37606 38707 39331 39532 40021 43252 45442 TCL: Reassign waters to push at step: 71100 PRESSURE: 322100 -1.33518 -128.026 106.954 493.244 659.877 180.083 70.3794 321.91 -46.4452 GPRESSURE: 322100 129.157 -217.414 231.092 389.178 658.765 90.4271 158.338 323.201 -120.227 PRESSAVG: 322100 -71.4209 -115.597 35.4318 348.492 -62.9346 240.071 -219.132 58.0484 16.3966 GPRESSAVG: 322100 -63.5788 -113.695 36.1845 340.635 -69.8881 234.168 -210.243 63.5919 14.2985 ENERGY: 322100 2760.4061 12056.6490 6363.8835 265.6778 -122277.6799 1978.4999 721.1240 0.0000 30822.7197 -67308.7198 300.1470 -67094.4727 -67088.0401 300.4098 204.0322 222.5652 459984.4985 -39.3197 -39.7228 PRESSURE: 322150 774.754 -138.876 -60.3975 129.767 72.738 -328.039 192.809 33.1492 -312.294 GPRESSURE: 322150 633.432 -156.827 -3.52163 254.893 116.576 -180.91 127.441 -155.424 -157.449 PRESSAVG: 322150 -0.298568 -134.121 -150.699 371.487 61.2066 -183.926 -17.5282 91.136 -25.6407 GPRESSAVG: 322150 -3.27408 -133.625 -141.764 372.539 62.2573 -178.028 -31.3222 84.2613 -26.8505 ENERGY: 322150 2802.3364 12031.8151 6338.6361 256.4955 -122014.0762 1912.9369 725.4402 0.0000 30644.7090 -67301.7070 298.4136 -67081.8825 -67099.7534 300.1915 178.3992 197.5196 460485.1634 11.7558 10.7109 TCL: membrane dimensions at step 71200: {16.5564424481 -15.3036485286} TCL: Waters to push Up: 4453 4549 4561 4573 4594 4660 4669 4768 4792 4840 4900 4915 5020 5056 5218 5281 5284 5422 5470 5485 5533 5539 5611 5737 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9882 9918 10047 10062 10095 10125 10161 10170 10224 10242 10275 10293 10389 10413 10416 10479 10575 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15120 15132 15165 15225 15267 15300 15372 15441 15492 15555 15582 15633 15804 15828 16086 18952 18979 19018 19114 19117 19126 19132 19270 19300 19315 19390 19711 20071 20485 21124 22984 23656 24829 25558 25804 25921 30729 30834 30867 30921 30945 32792 32819 34633 34717 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4480 4522 4585 4603 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5425 5548 5632 5803 5809 9855 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19177 19183 19291 19333 19357 19402 19411 19531 19537 19633 19678 19771 19789 19900 22231 24250 24403 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 30876 30882 34732 36588 36657 38707 38875 39331 39532 40021 43252 45442 TCL: Reassign waters to push at step: 71200 PRESSURE: 322200 15.4421 -139.914 -484.909 -363.988 -554.114 294.861 -221.885 419.953 -56.3124 GPRESSURE: 322200 62.2397 -193.941 -396.933 -266.044 -383.279 113.589 -223.583 267.122 -126.774 PRESSAVG: 322200 62.0331 43.0929 -339.277 45.5289 -85.6611 -49.4402 -46.2016 234.684 -61.8603 GPRESSAVG: 322200 51.6192 38.9097 -342.923 47.7928 -84.2076 -51.8996 -33.0077 228.75 -63.3388 ENERGY: 322200 2759.5577 12150.0418 6423.0714 241.2475 -122136.2647 1776.6292 749.8434 0.0000 30752.2360 -67283.6378 299.4607 -67068.6781 -67069.6515 299.7887 -198.3281 -149.2711 461320.4015 -28.4961 -31.9757 PRESSURE: 322250 -425.833 31.8328 -144.446 19.0871 150.276 359.709 34.5279 25.7038 -95.8273 GPRESSURE: 322250 -482.768 -31.6087 -72.0178 -89.133 180.372 388.237 71.5806 0.100109 -8.53035 PRESSAVG: 322250 -80.5346 -31.9538 -111.082 -184.14 69.5683 154.867 78.385 0.177277 -53.2458 GPRESSAVG: 322250 -79.8267 -31.2238 -105.809 -187.191 67.2769 151.592 76.8886 9.15236 -52.7313 ENERGY: 322250 2813.9296 11881.7656 6385.7400 238.2084 -121957.0734 1832.1031 735.4512 0.0000 30895.3563 -67174.5191 300.8544 -66959.1898 -66961.7713 301.0101 -123.7948 -103.6421 461729.7342 -21.4040 -21.7604 TCL: membrane dimensions at step 71300: {16.5668842503 -15.2528205301} TCL: Waters to push Up: 4453 4549 4561 4573 4594 4660 4669 4747 4768 4792 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5470 5533 5539 5611 5737 5740 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9882 9918 10035 10047 10062 10095 10125 10161 10200 10224 10242 10275 10293 10413 10416 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 14979 15030 15042 15054 15120 15132 15225 15267 15300 15372 15441 15492 15555 15582 15633 15804 15828 16086 18952 18979 19018 19114 19117 19126 19132 19270 19315 19390 19711 20071 20485 21124 22984 23656 25558 25804 25921 30834 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5425 5548 5632 5803 5809 9855 9903 9906 9909 9936 9954 10188 10215 10248 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10698 10722 10821 10920 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16116 19000 19021 19030 19060 19150 19177 19183 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19771 19789 19861 22231 24250 24907 24979 25393 25423 25456 26110 26293 27346 28240 30876 30882 32894 34603 34690 34732 36588 36657 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 71300 PRESSURE: 322300 -73.2383 -142.496 -227.511 82.4419 -149.596 -103.991 -160.878 -439.187 138.572 GPRESSURE: 322300 -11.7841 -63.4432 -136.327 181.721 -134.116 86.5241 -25.2516 -427.34 97.596 PRESSAVG: 322300 -118.267 4.37857 -372.314 109.525 -164.453 266.076 -180.674 -37.5098 92.2285 GPRESSAVG: 322300 -120.789 12.7578 -380.257 118.947 -165.759 279.901 -181.668 -40.7328 93.9183 ENERGY: 322300 2743.3481 12078.9766 6401.3890 251.6878 -122270.4572 1931.6311 715.4054 0.0000 30919.5595 -67228.4598 301.0900 -67012.3537 -67014.4342 301.0394 -28.0875 -16.1015 462001.7906 -63.4972 -64.2099 PRESSURE: 322350 -322.009 -115.653 196.621 200.685 39.8484 63.5582 -77.1855 -139.979 -133.545 GPRESSURE: 322350 -313.283 -129.587 119.571 421.554 33.7453 -22.2784 -64.3321 -289.191 -120.569 PRESSAVG: 322350 49.1624 -111.17 -74.7504 173.334 -13.7534 -52.0353 -268.552 -364.171 -74.8668 GPRESSAVG: 322350 49.0785 -117.172 -69.6646 172.047 -15.6564 -62.9128 -272.476 -362.607 -78.1546 ENERGY: 322350 2681.8770 12005.4117 6315.8460 255.2469 -121726.1692 1673.9446 732.4119 0.0000 30901.2448 -67160.1862 300.9117 -66945.7552 -66944.0630 300.7655 -138.5688 -133.3688 462401.5924 -13.1526 -14.9108 TCL: membrane dimensions at step 71400: {16.5414497318 -15.2696145966} TCL: Waters to push Up: 4453 4549 4561 4573 4594 4660 4669 4768 4792 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5470 5533 5539 5611 5737 5740 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9882 9918 10047 10062 10095 10161 10170 10200 10224 10275 10293 10374 10413 10479 10575 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15120 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 15828 16086 18979 19018 19114 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22984 23656 25558 25804 25921 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5224 5323 5425 5548 5632 5803 5809 9855 9903 9906 9909 9936 9954 10188 10215 10248 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10920 10977 14913 14931 14949 14955 15039 15066 15078 15186 15249 15255 15288 15306 15420 15486 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16116 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19531 19537 19633 19678 19771 19789 22231 24250 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 28240 30876 30882 34726 34732 36588 36657 38218 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 71400 PRESSURE: 322400 383.105 -279.464 63.9355 -7.95152 -386.535 -80.0948 106.227 -2.17585 -77.5526 GPRESSURE: 322400 326.965 -273.076 5.71277 33.4348 -217.275 46.1831 106.85 -27.5024 -118.934 PRESSAVG: 322400 -17.6239 -115.442 2.25116 225.799 -69.5083 -37.5538 -139.453 -108.139 -4.92726 GPRESSAVG: 322400 -20.5588 -111.59 -0.895309 220.453 -64.5862 -36.6468 -141.439 -90.3464 -5.38458 ENERGY: 322400 2789.3125 11983.5004 6342.9630 240.6036 -121874.4305 1717.4406 740.0175 0.0000 31031.4813 -67029.1116 302.1799 -66814.7838 -66815.8807 301.2043 -26.9943 -3.0813 461612.7308 -30.6865 -30.1765 PRESSURE: 322450 542.08 369.708 -286.88 402.082 262.345 -399.709 61.8527 54.6794 568.681 GPRESSURE: 322450 730.047 359.268 -156.457 217.682 140.083 -351.398 125.912 30.7075 551.354 PRESSAVG: 322450 -18.5914 -36.3721 -160.025 120.127 -24.7193 -219.251 119.602 33.0047 -63.5984 GPRESSAVG: 322450 -12.3933 -39.1573 -158.478 114.023 -29.7782 -226.609 120.252 21.6139 -62.7122 ENERGY: 322450 2785.5669 11963.8940 6350.8018 245.3763 -121848.9132 1806.1564 736.2006 0.0000 30849.1868 -67111.7302 300.4048 -66896.7687 -66897.1254 300.0093 457.7019 473.8278 461578.3033 -35.6364 -34.9612 TCL: membrane dimensions at step 71500: {16.5795642496 -15.2861555314} TCL: Waters to push Up: 4453 4549 4561 4573 4594 4660 4669 4768 4792 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5470 5533 5539 5611 5737 5740 5800 5827 5836 5905 5968 6031 6061 9849 9852 9858 9918 10035 10047 10062 10095 10161 10224 10275 10293 10389 10413 10479 10575 10608 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15120 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 15828 16086 16260 18952 18979 19015 19018 19114 19117 19126 19270 19390 19711 20071 20485 21124 22984 23656 25558 25804 25921 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4741 4777 4789 4819 4855 4897 4909 4960 4966 5002 5068 5140 5200 5224 5323 5425 5548 5632 5803 5809 9855 9903 9906 9909 9936 9954 10113 10188 10215 10248 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19771 19789 22231 24250 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 28240 30876 30882 34690 34726 34732 36588 36657 37705 38140 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 71500 PRESSURE: 322500 -331.943 -5.36141 335.151 -112.105 -284.466 -391.288 372.748 86.8593 306.695 GPRESSURE: 322500 -356.477 -40.3485 146.224 -124.932 -329.438 -301.415 312.479 137.982 425.448 PRESSAVG: 322500 -83.0839 -89.5133 -93.2204 -161.653 -22.5984 -537.709 72.1663 25.952 -59.5526 GPRESSAVG: 322500 -79.2527 -92.7312 -95.671 -161.657 -28.4451 -536.784 70.389 26.2288 -56.1918 TIMING: 322500 CPU: 2018.73, 0.0278464/step Wall: 2018.73, 0.0278464/step, 1.38845 hours remaining, 87743 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 322500 2822.5019 11990.7218 6362.5962 243.6611 -121777.3385 1764.0787 762.2742 0.0000 30802.5333 -67028.9713 299.9505 -66814.4533 -66812.8257 300.0245 -103.2381 -86.8225 461763.5376 -55.0783 -54.6299 PRESSURE: 322550 10.7044 45.0587 -151.216 84.1495 -229.473 114.377 -18.7589 261.312 185.009 GPRESSURE: 322550 55.6885 49.9731 -181.919 101.077 -176.582 107.86 124.498 175.709 129.818 PRESSAVG: 322550 29.2383 -30.069 0.901268 -63.0059 -71.5277 -113.383 31.9595 178.26 54.3522 GPRESSAVG: 322550 30.6574 -20.1688 -9.09867 -56.2308 -69.1998 -102.026 39.0679 171.931 47.6595 ENERGY: 322550 2735.5746 12050.1940 6300.3725 235.8942 -121921.8257 1759.5366 735.2906 0.0000 31039.9424 -67065.0207 302.2623 -66850.1397 -66845.2912 301.0106 -11.2529 2.9748 462016.9246 4.0209 3.0390 TCL: membrane dimensions at step 71600: {16.5771428134 -15.3350171819} TCL: Waters to push Up: 4453 4549 4561 4573 4594 4660 4669 4768 4840 4900 4915 5020 5056 5218 5281 5284 5422 5470 5533 5539 5611 5737 5740 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10161 10170 10224 10242 10275 10293 10389 10413 10416 10479 10575 10608 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15132 15165 15225 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 16086 18952 18979 19015 19018 19114 19117 19126 19132 19270 19390 19711 20071 20485 21124 22984 23656 24829 25804 25921 30834 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4819 4855 4897 4909 4960 4966 5002 5068 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9855 9903 9906 9909 9936 9954 10188 10215 10341 10350 10353 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15045 15066 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15669 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19678 19759 19771 19789 22231 23392 24250 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 27514 28240 30876 30882 34726 34732 36588 36657 37705 38218 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 71600 PRESSURE: 322600 9.80771 38.7941 -213.93 -173.059 385.718 -245.206 -141.741 -409.975 499.965 GPRESSURE: 322600 8.30958 44.8373 -228.157 -196.497 439.854 -163.324 -26.949 -307.382 571.839 PRESSAVG: 322600 -40.7186 90.956 -148.498 34.2927 35.276 -107.247 -50.5556 -117.321 48.0157 GPRESSAVG: 322600 -44.1697 81.2287 -139.544 25.3053 35.5246 -108.068 -47.1968 -111.237 54.2645 ENERGY: 322600 2797.3205 12200.2098 6369.1355 238.8322 -122163.0188 1975.8753 719.8459 0.0000 30759.9017 -67101.8979 299.5353 -66883.7065 -66892.2913 300.0006 298.4970 340.0009 461433.8057 14.1910 15.2065 PRESSURE: 322650 91.4803 149.557 301.489 24.4971 -153.536 176.873 313.943 -105.076 -844.447 GPRESSURE: 322650 47.1791 105.064 172.94 13.9886 -196.353 189.738 292.211 -213.105 -719.645 PRESSAVG: 322650 -61.9924 187.49 -50.4883 -17.5239 87.0961 123.507 4.00546 -63.365 14.4122 GPRESSAVG: 322650 -67.3381 188.151 -48.7271 -15.1511 87.3261 123.72 2.81806 -58.6169 17.7902 ENERGY: 322650 2788.3792 11962.7634 6367.4984 260.3965 -121860.7365 1719.4795 732.9691 0.0000 30923.1260 -67106.1244 301.1248 -66893.7187 -66881.2102 300.6156 -302.1675 -289.6064 462772.7170 13.1720 12.5927 TCL: membrane dimensions at step 71700: {16.5689064681 -15.2882954933} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4669 4768 4792 4840 4900 4915 5056 5218 5281 5284 5422 5533 5539 5611 5737 5740 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10095 10161 10224 10242 10245 10275 10293 10389 10413 10416 10479 10575 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 14979 15030 15042 15054 15060 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 15828 16086 18952 18979 19015 19018 19114 19117 19126 19270 19390 19711 20071 20485 21124 22984 23656 24829 25804 25921 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5425 5548 5632 5803 5809 9855 9903 9906 9909 9936 9954 10188 10215 10341 10350 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15045 15066 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19531 19537 19633 19678 19759 19771 19789 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 30876 30882 34690 34726 34732 36588 36657 38140 38707 39331 39532 40021 40024 43252 TCL: Reassign waters to push at step: 71700 PRESSURE: 322700 25.7931 -446.049 240.385 -353.228 38.2199 392.321 379.859 253.09 509.628 GPRESSURE: 322700 119.039 -504.08 187.41 -281.002 172.094 294.834 462.655 269.81 364.827 PRESSAVG: 322700 -8.25892 -67.7793 190.057 -60.2172 71.8006 250.922 279.002 39.2951 1.66512 GPRESSAVG: 322700 -12.2433 -73.0256 191.275 -58.0903 69.3042 246.332 268.614 45.8346 3.75951 ENERGY: 322700 2770.0401 11992.8570 6360.0076 257.1892 -121906.3777 1913.9251 722.2933 0.0000 30769.6510 -67120.4142 299.6303 -66906.1642 -66900.4767 299.7957 191.2137 218.6533 462909.3846 21.7356 20.2735 PRESSURE: 322750 765.594 -161.613 73.4139 -65.67 -653.571 -4.03402 141.787 314.961 -3.53874 GPRESSURE: 322750 703.901 -119.419 94.5251 -23.8047 -673.427 84.8742 -53.5171 231.803 163.497 PRESSAVG: 322750 11.612 -168.388 204.322 -78.6274 -46.5729 61.8202 311.338 146.256 56.0568 GPRESSAVG: 322750 18.168 -160.997 199.744 -89.7905 -41.5281 68.3411 332.644 141.857 53.3435 ENERGY: 322750 2838.3758 12057.9872 6346.7413 252.5516 -122141.9147 2105.4398 708.9064 0.0000 30780.1550 -67051.7578 299.7325 -66834.9462 -66836.3596 300.1356 36.1614 64.6572 462743.3375 7.0320 9.9945 TCL: membrane dimensions at step 71800: {16.5345561521 -15.2932997675} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4669 4747 4768 4792 4840 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5737 5800 5827 5836 5905 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10161 10224 10275 10293 10389 10413 10479 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15132 15165 15267 15300 15441 15492 15555 15582 15633 15804 16086 18979 19018 19114 19117 19126 19132 19270 19390 19711 20071 20485 21124 22984 23656 25804 25921 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9855 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10821 10920 10977 14913 14931 14949 14955 15039 15057 15066 15186 15249 15255 15288 15306 15357 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19678 19771 19789 22231 22462 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 28240 30876 30882 34726 34732 36588 36657 37606 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 71800 PRESSURE: 322800 -79.2816 -242.603 -312.184 -92.6112 385.935 -79.8674 -223.427 204.962 565.139 GPRESSURE: 322800 72.6487 -269.86 -252.095 -74.7097 344.549 -61.5766 -119.623 308.141 554.499 PRESSAVG: 322800 67.2889 -213.282 -65.6951 -106.525 -50.0096 -291.418 20.2437 102.26 -44.5545 GPRESSAVG: 322800 64.3689 -223.664 -63.0316 -100.653 -58.5121 -293.112 11.5387 89.8003 -46.0938 ENERGY: 322800 2764.1252 12028.1046 6341.0328 248.0174 -121961.6988 1925.8100 732.8418 0.0000 30938.3151 -66983.4518 301.2727 -66767.0364 -66766.8635 300.7426 290.5975 323.8990 462768.0320 -9.0917 -13.4123 PRESSURE: 322850 -306.857 -408.926 -231.434 -383.149 500.472 66.3605 -78.4787 131.208 -193.789 GPRESSURE: 322850 -164.621 -391.386 -438.493 -405.615 459.977 -31.9044 60.6647 124.885 -190.615 PRESSAVG: 322850 -54.7151 -68.013 -269.592 16.8107 82.9263 -219.059 -181.07 -69.3066 -53.9421 GPRESSAVG: 322850 -52.5755 -67.7783 -264.948 14.8502 84.4326 -210.717 -170.454 -68.8568 -46.8513 ENERGY: 322850 2777.1659 12010.4135 6336.4646 277.9484 -122126.9574 2128.0012 716.6739 0.0000 30864.6221 -67015.6678 300.5551 -66798.2880 -66800.0076 301.0079 -0.0580 34.9136 463041.4099 -8.5770 -4.9981 TCL: membrane dimensions at step 71900: {16.5302305169 -15.3255706887} TCL: Waters to push Up: 4435 4453 4465 4549 4561 4573 4594 4660 4669 4768 4792 4840 4849 4900 4915 5020 5056 5218 5281 5284 5422 5533 5611 5737 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10161 10170 10224 10275 10293 10389 10413 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15132 15165 15267 15300 15441 15492 15555 15582 15633 15804 15828 16086 18949 18952 18979 19114 19117 19126 19132 19270 19390 19711 20071 20485 21124 22984 23656 25804 25921 30729 30867 30921 30945 32819 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5380 5425 5548 5632 5803 5809 9855 9861 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15057 15066 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16104 16116 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19678 19759 19771 19789 22231 22462 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 28240 30876 30882 34726 34732 36588 36657 36744 37606 38707 39331 39532 40021 40024 43252 TCL: Reassign waters to push at step: 71900 PRESSURE: 322900 475.76 51.4792 -101.415 30.6296 -87.3768 196.951 31.0287 -194.445 222.144 GPRESSURE: 322900 435.869 30.0775 -192.13 101.433 -52.0933 214.015 88.6981 -175.295 310.532 PRESSAVG: 322900 40.0916 38.85 -217.866 1.57062 -74.1538 116.981 -66.411 -72.6819 77.5193 GPRESSAVG: 322900 42.2907 37.6105 -220.654 2.07325 -71.2127 108.228 -81.2668 -67.633 75.3436 ENERGY: 322900 2766.1390 12104.6866 6330.7824 261.1459 -122130.7806 2130.3334 718.2986 0.0000 30795.6032 -67023.7915 299.8830 -66805.4653 -66810.2502 300.6734 203.5093 231.4360 462843.5174 14.4857 15.4739 PRESSURE: 322950 -368.024 388.964 -152.333 425.15 250.224 40.0534 -196.644 -546.125 -722.791 GPRESSURE: 322950 -370.419 354.433 -157.378 248.794 295.017 108.148 -73.2497 -381.716 -671.556 PRESSAVG: 322950 99.4438 242.443 -48.2877 264.276 -45.7163 479.788 6.39565 -108.169 17.0905 GPRESSAVG: 322950 94.4194 242.487 -45.2847 244.805 -45.4896 466.109 10.519 -96.5883 17.2167 ENERGY: 322950 2792.8285 12215.8474 6314.5754 247.3092 -122106.8446 1885.6256 724.2765 0.0000 30816.8087 -67109.5733 300.0895 -66894.7286 -66886.8496 300.7493 -280.1968 -248.9859 463182.8682 23.6060 22.0488 TCL: membrane dimensions at step 72000: {16.5298014393 -15.3095029485} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4747 4768 4792 4840 4849 4900 4915 5020 5056 5218 5281 5284 5422 5533 5611 5737 5743 5800 5827 5836 5905 6031 6055 6061 9849 9852 9858 9918 10047 10062 10161 10224 10275 10293 10389 10413 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15132 15165 15225 15267 15300 15441 15492 15555 15582 15633 15804 16086 18949 18952 18979 18991 19114 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22984 23656 25804 25921 30834 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5380 5425 5548 5632 5803 5809 9855 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15066 15102 15177 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19531 19537 19633 19648 19678 19771 19789 22231 22462 24250 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 28240 30876 30882 34726 34732 36588 36657 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 72000 PRESSURE: 323000 194.007 55.5429 270.246 108.893 529.461 283.277 276.86 -32.1247 261.275 GPRESSURE: 323000 260.315 35.7524 254.778 27.6379 607.651 237.947 156.449 -20.9278 236.497 PRESSAVG: 323000 -15.5903 24.209 121.916 91.9097 71.628 519.517 89.8808 16.5905 -160.189 GPRESSAVG: 323000 -16.1161 23.3964 123.506 96.8592 68.125 527.714 96.2604 3.71145 -152.317 TIMING: 323000 CPU: 2032.69, 0.0279238/step Wall: 2032.69, 0.0279238/step, 1.38843 hours remaining, 88081 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 323000 2737.3164 12113.1162 6395.1809 266.1039 -122037.4617 1849.1816 744.8595 0.0000 30851.1670 -67080.5363 300.4240 -66865.0425 -66858.1561 300.7022 328.2479 368.1542 462386.6735 -34.7171 -33.4361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 323000 WRITING COORDINATES TO DCD FILE AT STEP 323000 WRITING COORDINATES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 323050 -443.794 93.3551 5.82155 134.969 -127.631 473.214 -97.4405 526.886 -135.625 GPRESSURE: 323050 -498.012 132.897 -19.5052 23.935 -76.0729 498.133 -33.3708 443.708 -95.2673 PRESSAVG: 323050 -101.919 60.1197 -10.0988 111.211 98.9916 207.397 -96.6662 143.336 66.6077 GPRESSAVG: 323050 -110.105 43.8145 -15.3662 125.279 103.619 207.61 -95.6863 145.251 63.8378 ENERGY: 323050 2820.4166 12082.9586 6379.4373 268.7264 -121906.2858 1740.4582 716.6876 0.0000 30979.0933 -66918.5079 301.6698 -66702.5124 -66698.9533 301.6931 -235.6835 -223.1175 462965.1292 21.2267 19.1174 TCL: membrane dimensions at step 72100: {16.5417755042 -15.3198773195} TCL: Waters to push Up: 4435 4453 4465 4549 4573 4594 4660 4747 4768 4792 4840 4849 4900 4915 5020 5056 5218 5281 5284 5422 5470 5533 5611 5737 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 10047 10062 10161 10224 10275 10293 10389 10413 10479 10575 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 16086 16245 18949 18952 18979 19114 19117 19126 19132 19270 19390 19711 20071 20485 21124 22984 23656 25804 25921 30729 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4777 4807 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5380 5425 5548 5632 5803 5809 9855 9903 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15078 15177 15186 15249 15255 15288 15306 15357 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16104 16116 19000 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19402 19411 19531 19633 19648 19678 19771 19789 19813 21421 22231 24250 24907 24979 25393 25423 25456 26110 26293 26641 26746 27346 28240 30876 30882 34726 34732 36588 36657 38140 38218 38707 39331 39532 40021 40024 43252 TCL: Reassign waters to push at step: 72100 PRESSURE: 323100 288.144 -155.289 -259.518 -38.925 221.888 -125.317 -140.53 44.1377 -171.898 GPRESSURE: 323100 417.275 -18.515 -168.905 -188.375 191.638 -130.83 -79.502 -44.365 -143.166 PRESSAVG: 323100 -103.021 -160.53 -74.9821 -52.1881 -33.3328 -46.719 -44.5293 79.6692 -79.4148 GPRESSAVG: 323100 -101.909 -147.65 -64.8158 -58.4214 -37.9034 -50.622 -42.201 62.6711 -78.1177 ENERGY: 323100 2744.8715 11976.3609 6290.2562 249.6773 -121996.9052 1920.9759 704.5505 0.0000 31087.2268 -67022.9861 302.7228 -66808.6885 -66794.5425 300.9492 112.7112 155.2493 462994.4071 -71.9230 -72.6432 PRESSURE: 323150 77.6748 -101.538 -39.4544 0.668479 -95.7404 -281.869 305.287 -129.397 -630.331 GPRESSURE: 323150 50.6838 -24.2824 -60.1131 74.6703 -168.743 -178.104 161.53 -149.723 -497.873 PRESSAVG: 323150 55.846 -221.332 -213.344 -45.3463 7.8809 -389.118 23.5926 -220.804 67.5967 GPRESSAVG: 323150 55.7507 -227.389 -215.055 -41.5205 8.48823 -384.79 17.3075 -201.115 66.6849 ENERGY: 323150 2769.0841 12050.0177 6354.5302 253.5366 -121909.1289 1847.3231 734.1637 0.0000 30903.0031 -66997.4705 300.9288 -66781.1348 -66776.1349 301.5505 -216.1322 -205.3107 463358.8030 43.7746 43.6413 TCL: membrane dimensions at step 72200: {16.5057801982 -15.3260661676} TCL: Waters to push Up: 4435 4453 4465 4549 4573 4594 4660 4747 4768 4792 4840 4849 4900 4915 5020 5056 5083 5218 5281 5284 5401 5422 5533 5539 5611 5737 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10161 10200 10245 10275 10293 10389 10413 10479 10575 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15120 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 16086 16245 18952 18979 19114 19117 19126 19132 19270 19390 19711 20071 20485 21124 22984 23656 25804 25921 30729 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4807 4819 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5224 5380 5425 5548 5632 5803 5809 9855 9861 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15045 15066 15078 15177 15186 15249 15255 15288 15357 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19402 19411 19531 19633 19648 19678 19771 19789 19813 22231 24250 24907 24979 25393 25423 25456 26110 26293 27346 30876 30882 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 40024 43252 TCL: Reassign waters to push at step: 72200 PRESSURE: 323200 280.367 116.876 -16.7512 145.102 -263.412 -255.261 141.012 32.1923 534.841 GPRESSURE: 323200 303.878 -18.8216 154.981 108.378 -224.616 -393.722 243.456 -62.1187 520.64 PRESSAVG: 323200 2.60771 -40.5952 -230.064 37.8421 -49.9225 -281.328 54.1855 -92.7737 -16.7809 GPRESSAVG: 323200 -0.609327 -28.4197 -233.63 26.6989 -43.7094 -279.054 62.1594 -102.865 -13.1836 ENERGY: 323200 2758.5052 12095.2339 6387.8198 249.3503 -122048.6534 1921.5104 728.6285 0.0000 30788.0475 -67119.5580 299.8094 -66901.2213 -66903.5502 301.2013 183.9322 199.9671 462961.7812 -21.3652 -19.1674 PRESSURE: 323250 -536.476 43.4327 272.251 146.025 61.7354 -24.972 -109.39 248.64 -71.6214 GPRESSURE: 323250 -464.451 33.7741 234.471 92.7908 45.7453 -34.7659 -136.133 191.723 -75.4059 PRESSAVG: 323250 -3.93166 58.2092 18.8106 98.0757 24.3548 -159.017 -85.9726 192.694 -84.0644 GPRESSAVG: 323250 -2.78649 50.93 31.4802 106.906 30.5468 -161.074 -92.2413 198.779 -88.7362 ENERGY: 323250 2832.8036 12105.6843 6357.2594 266.7649 -122006.0327 1866.8759 752.6297 0.0000 30805.9932 -67018.0216 299.9842 -66797.3406 -66813.1159 300.8293 -182.1207 -164.7039 462363.1000 -21.2137 -20.3253 TCL: membrane dimensions at step 72300: {16.4772838846 -15.2616800289} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4849 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5737 5743 5800 5827 5836 5905 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10161 10224 10275 10293 10389 10413 10416 10479 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 16086 16245 18952 18979 19018 19114 19117 19126 19132 19270 19300 19390 19711 20071 20305 20485 21124 22009 23656 25804 25921 26092 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5425 5548 5632 5803 5809 9855 9861 9903 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15078 15177 15186 15249 15255 15288 15306 15357 15420 15486 15489 15522 15549 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19411 19531 19633 19648 19678 19771 19789 19813 22231 24250 24907 24979 25393 25423 25456 26110 26293 26746 27346 28240 30876 30882 32855 34732 36588 36657 38140 38707 39331 39532 39739 40021 40024 43252 45322 TCL: Reassign waters to push at step: 72300 PRESSURE: 323300 -348.153 5.534 304.472 6.1299 -133.496 -143.99 -300.016 -103.117 483.59 GPRESSURE: 323300 -397.579 81.552 253.691 -20.1437 -66.8703 -116.472 -506.304 -134.354 503.142 PRESSAVG: 323300 20.2465 152.082 219.721 190.496 -5.79905 -14.1916 -371.856 100.48 -10.8898 GPRESSAVG: 323300 23.4505 154.293 198.441 182.301 -7.72111 -8.85005 -367.516 86.6691 -12.5955 ENERGY: 323300 2704.8406 12090.4843 6396.9819 267.0314 -122123.8914 1901.2459 739.2942 0.0000 30875.7186 -67148.2944 300.6631 -66936.3338 -66917.5765 300.1052 0.6473 12.8976 462021.1451 1.1859 1.0446 PRESSURE: 323350 -138.903 -210.533 -33.5988 -204.286 323.367 -365.972 -100.092 -461.939 331.934 GPRESSURE: 323350 -277.002 -170.658 127.954 -182.058 407.883 -365.771 18.923 -414.718 472.512 PRESSAVG: 323350 -5.36854 62.5744 121.559 53.5885 22.9012 -85.2163 -185.038 -137.653 -30.7162 GPRESSAVG: 323350 -16.191 62.2023 132.745 63.7035 29.2904 -84.696 -188.841 -127.102 -24.4604 ENERGY: 323350 2844.1008 12031.8141 6353.4673 260.3374 -122311.8368 1968.2995 711.5567 0.0000 30966.7509 -67175.5100 301.5496 -66954.5655 -66974.9934 300.8450 172.1327 201.1310 462077.4740 -4.3945 -3.7870 LDB: TIME 2052.82 LOAD: AVG 2.59247 MAX 2.69465 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691359 LDB: TIME 2052.82 LOAD: AVG 2.59247 MAX 2.64396 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.691359 TCL: membrane dimensions at step 72400: {16.4195697112 -15.2903460189} TCL: Waters to push Up: 4435 4453 4465 4549 4573 4594 4660 4768 4792 4840 4849 4900 4915 5020 5056 5218 5281 5284 5422 5533 5611 5737 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10161 10224 10275 10293 10389 10413 10416 10479 10575 10608 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 15828 16086 16245 18952 18979 19018 19114 19117 19126 19132 19270 19390 19711 20071 20305 20485 21124 23656 25804 25921 26092 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4807 4819 4897 4909 4921 4960 4966 5068 5140 5200 5224 5425 5632 5803 5809 9855 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15078 15177 15186 15249 15255 15288 15306 15420 15438 15486 15489 15522 15549 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16116 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19411 19531 19633 19648 19678 19771 19789 19813 19861 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26746 27346 28240 30876 30882 34690 34732 36588 36657 38140 38707 38875 39331 39532 40021 40024 43252 45322 TCL: Reassign waters to push at step: 72400 PRESSURE: 323400 592.788 311.441 -54.9375 66.2016 215.151 -425.228 46.3479 -399.001 13.6918 GPRESSURE: 323400 731.502 275.538 -157.456 28.1682 166.487 -278.472 135.876 -422.55 30.0357 PRESSAVG: 323400 50.4295 147.781 10.4329 3.30901 -20.989 -211.416 20.8968 -245.962 37.3629 GPRESSAVG: 323400 56.9451 149.338 5.75038 -5.18251 -32.9918 -209.68 32.9681 -235.811 36.8314 ENERGY: 323400 2766.0991 11899.1658 6343.7832 253.1149 -122312.5828 2144.0201 739.1514 0.0000 31031.2777 -67135.9705 302.1779 -66917.9628 -66925.4703 300.9875 273.8767 309.3417 461591.6661 22.2678 20.2616 PRESSURE: 323450 -12.5182 318.453 -386.56 207.308 -82.329 -428.683 -181.919 -216.37 6.76869 GPRESSURE: 323450 28.838 355.217 -211.456 220.09 -61.9723 -327.282 -256.819 -286.657 23.6042 PRESSAVG: 323450 57.7647 94.1083 -96.6791 -115.851 19.907 -324.908 92.2752 -185.616 -12.1937 GPRESSAVG: 323450 52.6426 85.4425 -85.0126 -99.8113 22.6541 -321.998 89.8165 -201.156 -19.7373 ENERGY: 323450 2707.4525 11936.8525 6380.4281 246.9101 -122059.8382 1967.7140 729.0351 0.0000 31000.4002 -67091.0456 301.8773 -66879.7402 -66863.6950 301.2400 -29.3595 -3.1767 461406.9293 21.8260 18.5198 TCL: membrane dimensions at step 72500: {16.3685587402 -15.2750072891} TCL: Waters to push Up: 4435 4453 4465 4549 4573 4594 4660 4768 4792 4840 4849 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5743 5800 5827 5836 5905 5968 6031 6061 9849 9852 9858 9918 9960 10035 10047 10062 10161 10224 10275 10293 10389 10413 10416 10479 10575 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15132 15165 15225 15267 15300 15441 15492 15555 15582 15633 15804 15828 16086 16245 18979 19015 19018 19114 19117 19126 19132 19270 19390 19711 20071 20485 21124 22786 23656 24829 25804 25921 26092 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5425 5632 5803 5809 9855 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15078 15177 15186 15249 15255 15288 15306 15357 15420 15438 15486 15489 15522 15549 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16116 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19411 19531 19633 19648 19678 19771 19789 19861 19900 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26746 27346 28240 28519 30876 30882 34690 34726 34732 36588 36657 38140 38875 39331 39532 40021 40024 43252 TCL: Reassign waters to push at step: 72500 PRESSURE: 323500 -16.8303 217.49 -281.99 422.215 -45.4362 -155.372 -127.259 39.4951 -132.404 GPRESSURE: 323500 0.413209 178.292 -207.346 423.915 -39.0812 -117.185 -202.92 -20.5842 -129.671 PRESSAVG: 323500 -114.847 109.059 -255.439 180.384 46.3255 -22.3002 -57.4956 218.436 12.3088 GPRESSAVG: 323500 -113.897 110.432 -259.339 176.757 36.8853 -21.7118 -64.8193 229.198 18.7553 TIMING: 323500 CPU: 2046.74, 0.0281004/step Wall: 2046.74, 0.0281004/step, 1.39331 hours remaining, 87788 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 323500 2711.3439 12104.1052 6302.4590 243.8118 -122045.8066 1839.7330 717.9506 0.0000 31012.5694 -67113.8338 301.9958 -66894.0889 -66911.4066 300.3961 -64.8901 -56.1131 461342.0912 -18.7375 -19.4186 PRESSURE: 323550 64.9285 -26.5977 -147.56 120.696 37.1679 107.251 -47.9914 -26.0053 -258.055 GPRESSURE: 323550 11.1661 -153.133 -113.931 218.466 138.741 203.313 -193.51 -132.968 -214.781 PRESSAVG: 323550 -14.4644 -109.131 -142.5 82.26 -58.9344 271.285 -5.30712 272.739 27.9488 GPRESSAVG: 323550 -14.5331 -100.764 -148.448 82.4193 -67.5828 270.536 -6.226 262.362 28.6402 ENERGY: 323550 2777.1111 12044.1078 6355.7709 261.6183 -122045.4362 1755.0610 709.8677 0.0000 30948.1352 -67193.7643 301.3683 -66980.1570 -66973.1250 301.3634 -51.9863 -21.6245 461212.8281 -15.1500 -17.8252 TCL: membrane dimensions at step 72600: {16.2980258996 -15.2430824451} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4849 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5737 5743 5800 5827 5836 5905 5968 6031 6061 9849 9852 9858 9918 9960 10035 10047 10062 10161 10200 10224 10275 10293 10389 10413 10416 10479 10575 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15132 15165 15225 15267 15300 15441 15492 15555 15582 15633 15804 16086 16245 18952 18979 19114 19117 19126 19270 19390 19711 20071 20485 21124 22786 23656 25804 25921 26092 30729 30834 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5425 5632 5803 5809 9855 9861 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15078 15177 15186 15249 15255 15288 15306 15396 15420 15486 15489 15522 15549 15564 15612 15615 15825 15984 16068 16074 16077 16083 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19411 19531 19633 19648 19678 19771 19789 19861 19900 22231 22462 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26746 27346 28240 28519 30876 30882 34690 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 40024 43252 TCL: Reassign waters to push at step: 72600 PRESSURE: 323600 -60.1394 -0.646696 254.283 -89.2319 -232.505 505.349 82.7942 245.2 284.686 GPRESSURE: 323600 -58.9781 105.028 200.496 -119.179 -100.452 565.612 89.7078 331.701 248.932 PRESSAVG: 323600 -35.3399 22.7621 -47.4566 48.1652 -49.7111 269.244 -66.6772 9.11984 13.9651 GPRESSAVG: 323600 -37.121 24.0628 -46.5033 47.1232 -41.6413 258.679 -69.5469 6.22858 7.04887 ENERGY: 323600 2845.6310 11899.5188 6304.2161 262.6616 -121990.3178 1745.1288 725.5564 0.0000 30983.3878 -67224.2173 301.7116 -67012.4320 -67001.3024 301.0187 -2.6530 29.8340 460789.2565 -23.6953 -23.9045 PRESSURE: 323650 -684.043 23.2108 209.686 -63.6425 17.5844 33.5635 -37.5442 189.97 -384.439 GPRESSURE: 323650 -641.375 0.382443 257.614 70.7286 84.8715 133.369 -82.4323 251.497 -370.019 PRESSAVG: 323650 -18.4804 133.657 220.604 -12.0395 62.157 -46.2627 -16.8525 -109.496 14.1612 GPRESSAVG: 323650 -23.1325 136.714 220.792 -8.3558 63.5108 -42.9899 -13.2534 -108.681 20.0425 ENERGY: 323650 2761.8977 11997.2452 6344.5018 262.3032 -122010.4988 1731.6914 733.2047 0.0000 30845.1217 -67334.5330 300.3652 -67116.7997 -67123.9609 300.5088 -350.2990 -308.8407 461417.1814 19.2793 20.1402 TCL: membrane dimensions at step 72700: {16.2941914181 -15.2722091217} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4849 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5737 5743 5800 5827 5836 5905 6031 6061 9849 9852 9918 9960 10035 10047 10062 10161 10200 10224 10275 10293 10389 10413 10416 10479 10575 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15120 15132 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 15828 16086 16245 18952 18979 19018 19114 19117 19126 19270 19300 19315 19390 19711 20071 20485 21124 22786 23656 25804 25921 26092 30729 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5062 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9903 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15078 15177 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15564 15612 15615 15825 15984 16068 16074 16077 16083 19000 19021 19030 19060 19177 19183 19246 19276 19291 19333 19357 19411 19531 19633 19648 19678 19771 19789 19861 19900 22231 22462 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26497 27346 28240 28519 30876 30882 34690 34726 34732 36588 36657 38140 38707 38875 39331 39532 39739 40021 40024 43252 TCL: Reassign waters to push at step: 72700 PRESSURE: 323700 211.05 98.4889 129.284 99.6321 424.488 -560.137 16.9689 105.218 49.375 GPRESSURE: 323700 205.484 50.5293 136.374 266.26 411.189 -358.363 129.116 25.6643 127.59 PRESSAVG: 323700 44.8368 198.16 169.826 127.234 77.0253 -306.449 -14.59 108.559 7.71983 GPRESSAVG: 323700 51.2588 194.426 175.089 121.348 75.7383 -299.924 -17.3897 104.465 5.25111 ENERGY: 323700 2710.1867 11959.6797 6352.9519 240.2332 -122100.3219 1789.9264 724.9332 0.0000 30980.6828 -67341.7280 301.6853 -67129.1000 -67118.4154 300.4726 228.3045 248.0877 460399.2861 43.1940 44.0827 PRESSURE: 323750 -363.467 -44.6766 405.316 -59.9906 -156.537 -990.153 563.23 -294.047 145.087 GPRESSURE: 323750 -421.991 -108.885 314.103 139.398 -32.9295 -885.216 425.603 -259.558 163.112 PRESSAVG: 323750 61.2261 116.322 76.1753 129.222 -36.131 -689.373 145.958 66.5566 61.5137 GPRESSAVG: 323750 64.0163 118.582 73.8899 139.587 -37.222 -695.453 143.052 74.5753 63.3656 ENERGY: 323750 2755.6989 12051.0092 6319.7625 253.3159 -122138.5458 1819.2543 736.3439 0.0000 30847.5390 -67355.6221 300.3887 -67144.1265 -67132.4280 300.1824 -124.9723 -97.2692 460991.8702 28.8696 30.0533 TCL: membrane dimensions at step 72800: {16.3650744317 -15.3148424309} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4849 4900 4915 5020 5056 5218 5284 5422 5533 5539 5611 5737 5743 5800 5827 5836 5905 5968 6031 6061 9849 9852 9858 9918 9960 10035 10047 10062 10161 10200 10224 10275 10293 10389 10413 10416 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 15030 15036 15042 15054 15060 15132 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 16086 16245 18979 19018 19114 19117 19126 19132 19270 19390 19711 20071 20485 21124 22786 23800 24829 25804 25921 26092 30729 30834 30867 30921 30945 32819 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4966 5062 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9861 9903 9906 9909 9936 10188 10215 10341 10350 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15078 15177 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 16104 16116 19000 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19411 19531 19633 19648 19678 19771 19789 19861 19900 22231 22462 24142 24250 24907 24979 25393 25423 25456 26110 26293 26746 27346 28240 28519 30876 30882 34690 34726 34732 36588 36657 38140 38707 38875 39331 39532 39739 40021 40024 43252 TCL: Reassign waters to push at step: 72800 PRESSURE: 323800 -162.693 136.697 -256.582 195.083 386.487 -125.73 -21.5541 37.2271 237.151 GPRESSURE: 323800 -161.504 -73.6557 -279.341 288.992 352.071 15.5437 46.4356 -6.84041 338.826 PRESSAVG: 323800 -46.3943 -67.3897 -48.6991 -71.8117 71.0381 -333.675 126.359 128.282 -117.507 GPRESSAVG: 323800 -51.9794 -70.2367 -45.2849 -80.7573 69.231 -339.307 126.068 125.796 -114.253 ENERGY: 323800 2685.2404 11981.5603 6296.2928 240.7537 -122416.9276 2052.0185 743.3106 0.0000 31028.5411 -67389.2103 302.1513 -67177.2597 -67166.1620 300.1124 153.6485 176.4641 461591.4876 -30.9543 -32.3339 PRESSURE: 323850 -23.3791 68.8077 -636.509 -98.1794 -1045.95 428.793 -368.025 84.2737 525.079 GPRESSURE: 323850 102.051 -24.4101 -633.45 -110.519 -986.279 466.779 -375.192 177.715 393.408 PRESSAVG: 323850 -59.49 -15.8377 -237.227 -50.2497 -75.4275 139.229 50.5887 66.1902 134.985 GPRESSAVG: 323850 -54.2211 -9.85504 -234.287 -46.6758 -74.6748 128.49 45.4835 70.7894 128.87 ENERGY: 323850 2692.9911 11879.6823 6353.5031 246.7854 -122281.0673 1879.2266 731.0800 0.0000 30950.4920 -67547.3069 301.3913 -67334.7627 -67328.8172 300.2895 -181.4157 -163.6067 461919.5391 0.0225 -0.0086 TCL: membrane dimensions at step 72900: {16.3914414229 -15.3394741261} TCL: Waters to push Up: 4435 4453 4573 4594 4660 4768 4792 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5737 5743 5800 5827 5836 5905 6031 6061 9849 9852 9858 9918 9960 10035 10047 10062 10161 10200 10224 10242 10275 10293 10389 10413 10416 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15132 15165 15225 15267 15300 15345 15372 15441 15492 15555 15582 15633 15804 16086 16245 18952 18979 19015 19114 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 22984 25804 25921 26092 30729 30834 30867 30921 30945 32819 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9861 9903 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15255 15282 15288 15306 15357 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 16104 16116 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19411 19531 19633 19648 19678 19771 19789 19813 19861 19900 22231 22462 24142 24250 24907 24979 25393 25423 25456 26110 26293 26746 27346 28240 30876 30882 34690 34732 36588 36657 38707 39331 39532 39739 40021 40024 43252 TCL: Reassign waters to push at step: 72900 PRESSURE: 323900 278.861 -111.29 -472.196 -265.688 -70.5439 263.016 -234.357 27.6802 -66.6814 GPRESSURE: 323900 234.759 -13.9662 -409.894 -249.018 59.1203 154.393 -170.642 104.124 -115.694 PRESSAVG: 323900 33.737 -48.7416 -313.836 -203.998 -79.525 474.298 -49.4484 149.138 14.3863 GPRESSAVG: 323900 31.6647 -56.9484 -324.762 -206.146 -78.6141 479.942 -45.5485 146.858 9.462 ENERGY: 323900 2706.9815 11972.6509 6407.0866 264.4444 -122311.0411 2003.8856 714.0748 0.0000 30673.1830 -67568.7344 298.6909 -67358.6418 -67345.3738 298.9781 47.2120 59.3952 461617.0851 -10.4672 -12.4958 PRESSURE: 323950 -187.394 184.277 202.397 176.852 170.894 200.442 120.836 -53.0108 -368.887 GPRESSURE: 323950 -169.091 123.217 90.6808 235.946 217.285 153.371 58.9642 -135.203 -327.584 PRESSAVG: 323950 12.2057 10.1343 -3.60753 -75.8159 -17.8695 125.566 46.9253 -95.707 -45.7136 GPRESSAVG: 323950 6.46702 15.3774 -4.21829 -73.5357 -20.9323 126.155 22.304 -93.3072 -32.6332 ENERGY: 323950 2775.4080 11980.1049 6398.4917 252.0507 -122184.9791 1865.8687 734.5244 0.0000 30687.3480 -67491.1827 298.8288 -67276.8513 -67279.3012 299.3860 -128.4625 -93.1302 461371.2192 -17.1258 -15.6995 TCL: membrane dimensions at step 73000: {16.3620622259 -15.3544750817} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4669 4768 4792 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5737 5743 5800 5827 5836 5905 6031 6061 9849 9852 9858 9918 9960 10035 10047 10062 10161 10200 10224 10242 10275 10293 10389 10413 10416 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15132 15165 15225 15267 15300 15345 15372 15441 15492 15582 15633 15804 16086 16245 18952 18979 19015 19114 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 24829 25804 25921 26092 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5062 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9861 9903 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15282 15288 15306 15357 15420 15438 15471 15486 15489 15522 15549 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 16104 16116 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19411 19531 19633 19648 19678 19759 19771 19789 19813 19861 19900 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34690 34732 36588 36657 38707 39331 39532 39739 40021 40024 43252 TCL: Reassign waters to push at step: 73000 WRITING COORDINATES TO DCD FILE AT STEP 324000 WRITING COORDINATES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 324000 -42.3999 -110.294 135.766 252.514 -89.8401 60.664 99.1107 -274.089 74.5634 GPRESSURE: 324000 47.6103 -200.271 223.337 376.677 62.6367 -55.9824 -36.5115 -222.307 -124.939 PRESSAVG: 324000 50.3822 -39.1928 206.768 141.674 34.6522 137.78 109.122 -131.82 -26.396 GPRESSAVG: 324000 56.4155 -37.2573 219.281 135.856 38.921 136.906 127.505 -135.805 -37.2736 TIMING: 324000 CPU: 2060.66, 0.0278517/step Wall: 2060.66, 0.0278517/step, 1.37711 hours remaining, 88041 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 324000 2758.1069 12006.7687 6361.3961 246.1580 -122223.4724 1851.9514 739.2998 0.0000 30758.9044 -67500.8871 299.5256 -67286.7204 -67287.7782 298.6805 -19.2255 -4.8972 460883.7238 19.5462 19.3543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 324000 PRESSURE: 324050 -29.3307 -190.032 -257.985 -7.43211 -7.05251 141.069 -138.737 53.4062 79.4092 GPRESSURE: 324050 -91.7913 -187.239 -330.204 252.997 16.4341 109.019 23.3044 -29.6438 158.747 PRESSAVG: 324050 -23.1987 -229.219 6.72465 98.899 21.2389 169.971 23.7326 -51.6458 44.8321 GPRESSAVG: 324050 -21.9839 -223.838 6.20552 97.8247 12.2297 162.877 14.4502 -48.9266 43.3477 ENERGY: 324050 2747.3091 11961.7871 6407.9979 245.3209 -122339.0215 1936.3953 728.2771 0.0000 30723.5726 -67588.3615 299.1816 -67373.5316 -67374.4815 299.0913 14.3420 27.7965 460919.3784 14.2908 11.1978 TCL: membrane dimensions at step 73100: {16.324230765 -15.3295254704} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5743 5800 5827 5836 5905 5968 6031 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10161 10224 10242 10275 10293 10389 10413 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15132 15165 15267 15300 15345 15441 15492 15582 15633 15804 16086 16245 16260 18952 18979 19015 19018 19114 19117 19126 19132 19270 19315 19390 19711 20071 20485 21124 22786 23656 24829 25804 25921 26092 30729 30867 30921 30945 32819 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9861 9903 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15282 15288 15306 15357 15420 15438 15471 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19411 19531 19633 19648 19678 19771 19789 19813 19861 19900 22231 24250 24907 24979 25393 25423 25456 26110 26293 26497 27346 28240 30876 30882 34690 34732 36588 36657 38707 39331 39532 39739 40021 40024 43252 TCL: Reassign waters to push at step: 73100 PRESSURE: 324100 -52.2106 344.419 89.19 95.563 -543.651 -170.278 278.883 -134.873 -571.422 GPRESSURE: 324100 -102.242 457.855 167.692 43.4919 -515.357 -178.484 424.313 -68.4548 -455.004 PRESSAVG: 324100 -79.9707 7.49354 -9.27015 -13.8005 105.066 146.028 186.826 74.8545 -66.4146 GPRESSAVG: 324100 -78.586 11.6012 -16.2602 -13.0536 104.929 159.199 196.396 67.5149 -68.4929 ENERGY: 324100 2783.5222 11998.0520 6352.0897 239.5114 -122141.3275 1797.6241 749.5208 0.0000 30666.3231 -67554.6842 298.6241 -67336.3666 -67349.7439 298.9454 -389.0945 -357.5341 461583.2444 -13.7730 -14.0500 PRESSURE: 324150 145.844 221.2 55.1996 -229.426 233.455 168.569 145.644 110.459 -219.655 GPRESSURE: 324150 198.046 108.731 -15.8028 -247.845 248.604 26.3359 210.666 367.336 -234.965 PRESSAVG: 324150 67.7225 239.061 -55.1981 -162.161 -51.8986 43.6015 61.386 15.4726 49.2948 GPRESSAVG: 324150 62.7124 236.152 -59.556 -176.108 -52.1124 45.7921 65.0403 19.5446 55.131 ENERGY: 324150 2732.5359 11964.7103 6376.9234 237.3847 -122157.1499 1855.3309 713.8990 0.0000 30747.9355 -67528.4302 299.4188 -67316.2169 -67306.1560 299.1034 53.2147 70.5614 461915.3785 21.7062 21.9103 TCL: membrane dimensions at step 73200: {16.2814813193 -15.2738440284} TCL: Waters to push Up: 4435 4453 4489 4549 4573 4594 4660 4768 4792 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5401 5422 5533 5539 5611 5743 5800 5827 5836 5905 6031 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10161 10200 10224 10242 10275 10293 10389 10413 10416 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15132 15165 15267 15300 15345 15441 15492 15582 15633 15804 16086 16245 16260 18952 18979 19015 19114 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 23656 25804 25921 26092 30729 30867 30921 30945 32792 32819 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9894 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15045 15066 15186 15249 15255 15282 15288 15306 15357 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19531 19633 19648 19678 19771 19813 19900 22231 22462 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34690 34732 36588 36657 38707 39331 39532 39739 40021 40024 43252 TCL: Reassign waters to push at step: 73200 PRESSURE: 324200 125.066 -139.36 -44.3672 -179.421 -249.593 -9.02421 4.03125 -223.037 434.472 GPRESSURE: 324200 176.993 -151.873 58.1669 -162.007 -264.295 -10.0617 1.677 -290.847 483.334 PRESSAVG: 324200 -40.2076 63.2468 31.31 -206.5 -13.9726 123.74 101.392 13.3124 -5.67982 GPRESSAVG: 324200 -39.3985 62.2035 27.3954 -191.941 -9.90496 124.65 114.567 6.39873 -7.75106 ENERGY: 324200 2726.8603 12108.4346 6276.0537 267.7066 -122004.5090 1816.4041 724.4816 0.0000 30614.2132 -67470.3548 298.1166 -67254.0141 -67261.9241 299.0607 103.3150 132.0109 461806.5370 -19.9533 -19.0182 PRESSURE: 324250 487.828 -379.527 -165.029 -9.69992 -144.36 202.901 -86.1514 -245.868 162.15 GPRESSURE: 324250 403.326 -170.082 -96.8959 -80.6316 -143.786 201.528 -56.7024 -237.078 259.565 PRESSAVG: 324250 19.0922 -115.441 -158.43 77.3799 -54.8547 226.252 -109.419 -180.225 70.2696 GPRESSAVG: 324250 11.254 -113.518 -148.06 77.0432 -56.7959 215.259 -116.248 -169.471 76.2906 ENERGY: 324250 2724.2638 11946.7012 6348.6300 273.8723 -121830.2337 1636.1794 739.5972 0.0000 30704.5085 -67456.4813 298.9959 -67242.1075 -67240.9729 299.4459 168.5397 173.0353 461782.0873 11.5024 10.2496 TCL: membrane dimensions at step 73300: {16.2965520109 -15.3113123518} TCL: Waters to push Up: 4435 4453 4489 4549 4561 4573 4594 4660 4669 4768 4792 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5743 5800 5827 5836 5905 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10095 10161 10224 10242 10275 10293 10389 10413 10416 10479 10575 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15132 15225 15267 15300 15345 15441 15492 15582 15633 15804 15828 16086 16245 16260 18949 18952 18979 19015 19114 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 23656 25804 25921 26092 30729 30867 30921 30945 32819 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5323 5425 5632 5803 5809 9894 9906 9909 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15078 15186 15249 15255 15288 15306 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 16116 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19531 19633 19648 19678 19759 19771 19789 19813 19900 22231 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34690 34732 36588 36657 38707 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 73300 PRESSURE: 324300 -107.905 -38.2384 -146.528 492.189 304.085 -333.809 -74.2302 -439.356 276.095 GPRESSURE: 324300 -18.4082 -84.2686 -135.176 385.658 263.741 -279.741 51.1282 -360.928 287.7 PRESSAVG: 324300 84.2876 -175.314 -215.417 226.02 136.938 12.5223 -147.269 -260.832 -22.7514 GPRESSAVG: 324300 88.4508 -172.301 -218.231 216.056 130.658 14.9036 -154.733 -265.562 -22.6642 ENERGY: 324300 2798.9817 12151.0969 6320.2000 261.6963 -122293.3177 1946.3002 730.9902 0.0000 30579.5384 -67504.5139 297.7790 -67283.3110 -67303.9306 298.7155 157.4248 177.6777 460955.6873 66.1580 65.4815 PRESSURE: 324350 183.924 -136.321 321.605 169.427 -168.848 -65.3444 458.544 29.5398 -455.018 GPRESSURE: 324350 146.478 -95.1956 187.519 133.977 -212.64 -150.68 509.857 60.3662 -346.617 PRESSAVG: 324350 2.76767 -289.395 48.0277 188.174 6.53139 -37.9271 146.856 -24.7593 62.6253 GPRESSAVG: 324350 2.50049 -298.304 48.0522 192.277 13.9144 -39.9805 151.702 -26.9714 53.0164 ENERGY: 324350 2694.9514 12040.7876 6304.7684 235.2483 -122251.3418 1979.2375 732.7850 0.0000 30688.7995 -67574.7641 298.8429 -67358.7630 -67358.7537 299.4597 -146.6472 -137.5931 461842.5891 23.9748 23.1438 TCL: membrane dimensions at step 73400: {16.3146102156 -15.354244692} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4669 4768 4792 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5422 5464 5533 5539 5611 5743 5800 5827 5836 5905 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10095 10125 10161 10200 10224 10242 10275 10293 10389 10413 10416 10479 10575 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15042 15054 15060 15132 15267 15300 15345 15441 15492 15582 15633 15804 16245 18949 18979 18991 19015 19114 19117 19126 19132 19270 19300 19315 19390 19711 20071 20485 21124 22786 23656 25804 25921 26092 30729 30867 30921 30945 32819 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4966 5068 5140 5200 5425 5632 5803 5809 9894 9906 9909 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15045 15177 15186 15249 15255 15288 15306 15357 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16104 16116 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19531 19633 19648 19678 19771 19789 19813 19861 19900 21421 22231 24250 24907 24979 25393 25423 25456 26110 26293 26746 27346 28240 30876 30882 34690 34732 36588 36657 38140 38707 39112 39331 39532 40021 43252 TCL: Reassign waters to push at step: 73400 PRESSURE: 324400 273.662 -301.618 483.591 -492.561 349.628 -59.5616 336.057 12.6187 291.442 GPRESSURE: 324400 288.505 -196.832 495.792 -518.737 378.135 43.2971 451.814 -36.7845 299.099 PRESSAVG: 324400 52.8679 -42.5984 271.618 -34.3024 27.1591 -120.04 310.989 24.03 -53.2578 GPRESSAVG: 324400 47.4658 -22.415 283.989 -34.6007 27.9367 -122.276 312 26.7122 -42.4471 ENERGY: 324400 2787.2231 11998.8409 6274.5637 238.0645 -122277.1647 1947.3249 711.0912 0.0000 30852.7653 -67467.2912 300.4396 -67252.6549 -67248.5476 299.3166 304.9107 321.9130 461740.3121 8.9231 10.9851 PRESSURE: 324450 -548.745 72.5774 400.598 -28.0551 -89.2264 -111.848 -18.2813 -118.708 -465.843 GPRESSURE: 324450 -432.869 -12.2576 361.391 -217.875 -164.271 40.02 91.8597 -201.964 -394.876 PRESSAVG: 324450 -84.8125 55.6418 309.093 -146.929 76.5831 88.3394 -22.1581 166.584 -3.31368 GPRESSAVG: 324450 -78.99 31.2522 305.306 -142.717 79.8743 89.8029 -22.901 164.525 -10.0918 ENERGY: 324450 2800.8547 12098.3920 6331.2548 238.1278 -122288.4414 1844.4524 742.8425 0.0000 30826.3714 -67406.1458 300.1826 -67188.4987 -67197.4376 299.8039 -367.9380 -330.6720 462550.6016 -3.8477 -3.0692 TCL: membrane dimensions at step 73500: {16.3382450078 -15.3760644658} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4669 4768 4792 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5422 5464 5533 5539 5611 5743 5800 5827 5836 5905 6031 6061 9849 9852 9858 9918 10035 10047 10062 10095 10161 10170 10200 10224 10242 10275 10293 10389 10413 10416 10479 10575 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15132 15225 15267 15300 15345 15441 15492 15582 15633 15804 16086 16245 18949 18952 18979 18991 19015 19114 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 23656 25804 25921 26092 30729 30834 30867 30921 30945 32792 32819 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5632 5803 5809 9894 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15255 15288 15306 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 16116 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19531 19633 19648 19678 19759 19771 19789 19813 19861 19900 22231 22462 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 30876 30882 34690 34732 36588 36657 38140 38707 39112 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 73500 PRESSURE: 324500 239.54 297.282 461.943 231.306 17.4257 265.572 198.636 108.081 529.239 GPRESSURE: 324500 357.957 400.248 376.79 384.088 -63.9274 200.948 325.077 34.5461 569.977 PRESSAVG: 324500 59.2102 151.61 292.062 96.967 21.9941 118.098 -53.9757 -35.188 29.1453 GPRESSAVG: 324500 62.6395 155.599 287.192 100.349 11.2777 109.312 -54.5918 -25.3915 40.3972 TIMING: 324500 CPU: 2074.62, 0.0279168/step Wall: 2074.62, 0.0279168/step, 1.37645 hours remaining, 87765 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 324500 2746.1636 12121.8751 6271.7671 257.8385 -122471.2241 2145.7600 722.8391 0.0000 30693.1245 -67511.8561 298.8851 -67292.7879 -67300.5976 300.1547 262.0681 288.0020 461797.7697 36.7832 38.1048 PRESSURE: 324550 62.5962 216.602 280.881 48.5952 -98.8725 50.3255 220.123 -181.327 123.252 GPRESSURE: 324550 82.7251 264.585 278.595 91.7246 -14.6899 220.937 198.599 -242.77 103.228 PRESSAVG: 324550 -8.29611 74.315 118.409 -74.1683 41.2279 117.89 -7.70391 -32.1245 1.67549 GPRESSAVG: 324550 -7.22708 77.6868 112.959 -79.0068 42.0815 123.824 -9.69259 -47.9235 -1.90699 ENERGY: 324550 2722.8272 12064.9804 6278.4958 235.5060 -122345.6061 1963.8929 725.7458 0.0000 30898.2944 -67455.8636 300.8830 -67239.9788 -67238.0114 300.5435 28.9918 57.0877 462111.0451 11.5358 10.9825 TCL: membrane dimensions at step 73600: {16.3849770029 -15.3541431402} TCL: Waters to push Up: 4435 4453 4489 4501 4549 4561 4573 4594 4660 4669 4768 4792 4840 4849 4888 4900 4915 5056 5218 5233 5281 5284 5422 5464 5533 5539 5611 5743 5800 5827 5836 5905 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10095 10125 10161 10170 10200 10224 10242 10275 10293 10389 10413 10416 10479 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15225 15267 15300 15345 15441 15492 15582 15633 15804 16086 16245 16260 18949 18952 18979 18991 19015 19114 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 23656 25804 25921 26092 30729 30834 30867 30921 30945 32792 32819 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5425 5632 5803 5809 9906 9909 9954 10188 10215 10341 10350 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15186 15249 15255 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19537 19633 19648 19678 19759 19771 19789 19813 19861 19900 22231 22462 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34690 34732 36588 36657 38140 38707 39112 39331 39532 39739 39832 40021 43252 45052 TCL: Reassign waters to push at step: 73600 PRESSURE: 324600 -372.366 55.5317 -233.178 73.306 35.7295 -6.37887 -199.89 -191.348 360.381 GPRESSURE: 324600 -225.138 95.0109 -239.502 -15.2272 -29.002 -47.2147 -269.028 -184.704 388.541 PRESSAVG: 324600 2.53544 -6.92739 129.004 -76.7563 -7.78362 118.035 104.95 -90.7928 5.46449 GPRESSAVG: 324600 -0.00395386 -1.05108 128.62 -76.0842 -3.73553 123.866 109.541 -72.7846 9.71204 ENERGY: 324600 2830.6890 11993.8461 6306.2959 243.6460 -122104.2818 1884.1393 752.7695 0.0000 30764.4163 -67328.4797 299.5793 -67112.6358 -67115.2256 299.6075 7.9147 44.8003 462104.5202 0.0721 1.9909 PRESSURE: 324650 -140.286 -139.207 -21.5495 22.3157 -625.274 242.521 155.224 128.662 -143.091 GPRESSURE: 324650 -163.38 -85.3314 -79.143 27.1611 -560.826 221.155 149.225 62.2125 -172.198 PRESSAVG: 324650 -45.7073 -68.0429 74.8438 19.851 104.456 95.6055 190.401 -58.3726 -47.5937 GPRESSAVG: 324650 -49.8523 -72.2205 76.9395 16.1938 108.306 87.879 174.122 -67.8814 -47.2666 ENERGY: 324650 2725.2997 12111.3910 6378.4551 247.3332 -122168.5409 1835.1574 743.6637 0.0000 30740.5645 -67386.6762 299.3470 -67167.0525 -67180.6614 299.4393 -302.8836 -298.8013 463061.3715 3.7183 3.7292 TCL: membrane dimensions at step 73700: {16.4164243095 -15.3862995041} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4669 4768 4792 4840 4849 4888 4900 4915 5056 5218 5281 5284 5422 5464 5533 5539 5611 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10161 10170 10200 10224 10242 10275 10293 10389 10413 10416 10479 10575 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15267 15300 15345 15441 15492 15582 15633 15804 16086 16245 16260 18949 18979 18991 19015 19114 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 23656 25804 25921 26092 30729 30834 30867 30921 30945 32792 32819 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5632 5803 5809 9855 9906 9909 9936 9954 10188 10215 10341 10350 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15045 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15669 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19402 19411 19531 19633 19648 19678 19759 19771 19789 19813 19861 19900 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 30876 30882 34690 34732 36588 36657 38140 38707 39112 39331 39532 39739 40021 43252 45052 TCL: Reassign waters to push at step: 73700 PRESSURE: 324700 -491.498 -227.768 127.596 15.2625 -301.724 -310.273 -170.474 -139.979 107.042 GPRESSURE: 324700 -234.885 -123.387 129.69 81.7033 -348.075 -258.206 -249.73 -151.632 23.7381 PRESSAVG: 324700 16.8592 -162.098 -82.9954 119.053 -30.6069 9.31455 -103.172 -55.3069 -33.8282 GPRESSAVG: 324700 25.4555 -158.512 -69.2665 122.962 -34.7927 17.3123 -93.0824 -54.4749 -37.6085 ENERGY: 324700 2750.5408 12141.8832 6297.6501 233.9274 -121984.7984 1808.4113 733.9963 0.0000 30773.9654 -67244.4240 299.6723 -67029.9184 -67027.7972 300.5455 -228.7267 -186.4070 463137.8613 -15.8586 -15.6486 PRESSURE: 324750 75.897 -72.9912 891.372 -191.119 164.821 -293.373 250.578 -48.5474 408.04 GPRESSURE: 324750 88.9176 -72.979 876.045 -206.524 256.417 -276.807 226.812 10.6615 388.001 PRESSAVG: 324750 -54.217 32.1772 505.533 65.0852 66.4903 -330.36 -42.1852 -75.5402 -15.2261 GPRESSAVG: 324750 -53.1378 31.2142 497.11 65.3705 60.8536 -333.106 -38.6193 -63.1568 -16.7899 ENERGY: 324750 2763.8715 11928.9035 6367.6964 245.6954 -122019.1824 1989.3164 722.9575 0.0000 30753.8447 -67246.8970 299.4763 -67028.3899 -67039.2051 300.0216 216.2527 244.4453 462686.4920 -0.9843 -3.0247 TCL: membrane dimensions at step 73800: {16.4260407546 -15.3793987856} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4669 4768 4840 4849 4888 4900 4915 5056 5218 5281 5284 5422 5533 5539 5611 5743 5800 5827 5836 5905 6031 6061 9849 9852 9858 9918 10035 10047 10062 10095 10161 10170 10200 10242 10275 10293 10389 10413 10416 10479 10575 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15225 15267 15300 15345 15372 15441 15492 15582 15633 15804 15828 16086 16245 18949 18952 18979 18991 19015 19114 19117 19126 19132 19270 19390 19711 20071 20485 21124 22786 23656 25804 25921 26092 30729 30834 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5323 5632 5803 5809 9855 9906 9909 9936 9954 10188 10215 10287 10350 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15669 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19402 19411 19531 19537 19633 19648 19678 19771 19789 19813 19861 19900 22231 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 30876 30882 34690 34732 36588 36657 38140 38707 38875 39112 39331 39532 39739 39832 40021 43252 TCL: Reassign waters to push at step: 73800 PRESSURE: 324800 207.154 -31.2177 504.294 -133.041 54.3821 -149.033 210.804 -95.9764 675.582 GPRESSURE: 324800 251.285 44.3349 487.975 -40.0663 213.415 -82.9325 206.186 -49.6506 513.311 PRESSAVG: 324800 65.2342 82.6826 373.018 -79.5783 -75.7427 -297.607 -182.177 -159.557 -16.422 GPRESSAVG: 324800 61.7567 80.7282 374.076 -85.8644 -70.905 -294.875 -175.429 -158.135 -23.2524 ENERGY: 324800 2790.2964 11943.8933 6326.7310 233.5545 -122426.9753 2094.0811 739.2909 0.0000 30849.0131 -67450.1149 300.4031 -67233.4772 -67236.2390 300.0614 312.3724 326.0037 461570.9525 -8.9768 -10.8003 PRESSURE: 324850 -402.354 142.022 -103.247 384.572 -199.435 15.7435 74.196 -77.9673 -192.689 GPRESSURE: 324850 -357.238 82.6132 -138.237 395.591 -139.864 27.7405 291.906 -259.772 -152.966 PRESSAVG: 324850 -54.9827 -51.9411 239.839 20.3389 11.6138 81.7532 202.366 36.4663 22.3452 GPRESSAVG: 324850 -59.3693 -52.6807 243.483 32.5814 12.2653 80.2178 196.542 29.6608 34.4929 ENERGY: 324850 2765.2245 12050.7666 6332.6164 227.0926 -121921.7489 1725.5190 729.1125 0.0000 30608.7664 -67482.6508 298.0636 -67265.6859 -67271.5872 299.9880 -264.8261 -216.6894 462206.7012 -7.0079 -4.2037 TCL: membrane dimensions at step 73900: {16.4045710192 -15.3324964472} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4669 4768 4840 4849 4900 4915 5020 5056 5218 5233 5281 5284 5422 5533 5539 5611 5737 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10095 10161 10170 10200 10224 10242 10275 10293 10389 10413 10416 10479 10575 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15225 15267 15300 15345 15372 15441 15492 15582 15633 15804 15828 16086 18949 18979 19015 19117 19126 19132 19270 19390 19711 20071 20485 21124 22009 22786 23656 24829 25558 25804 25921 26092 27976 30729 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5323 5632 5803 5809 9855 9894 9906 9909 9936 9954 10188 10215 10287 10350 10371 10383 10455 10461 10464 10545 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19411 19531 19633 19648 19678 19759 19771 19789 19861 19900 22231 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34732 36588 36657 38140 38707 39112 39331 39532 39739 39832 40021 43252 TCL: Reassign waters to push at step: 73900 PRESSURE: 324900 -276.72 195.105 -118.166 394.324 -128.378 -73.04 202.994 -223.771 -360.852 GPRESSURE: 324900 -288.519 263.428 -74.9281 368.178 -1.89415 -137.835 157.986 -49.3073 -371.971 PRESSAVG: 324900 52.2806 -10.7692 43.2938 223.502 -1.41948 120.266 334.269 -15.6234 -55.3482 GPRESSAVG: 324900 49.4346 -7.94093 44.1802 216.198 -3.64414 118.005 338.106 -13.2877 -49.9051 ENERGY: 324900 2766.1951 11987.5916 6338.7561 266.6032 -122236.2270 1867.6249 748.4786 0.0000 30911.1858 -67349.7916 301.0085 -67137.7788 -67125.9580 300.0072 -255.3167 -220.7946 461716.3314 -1.4957 -1.3715 PRESSURE: 324950 361.537 -126.326 477.757 48.1927 266.436 7.51707 607.066 52.0912 586.365 GPRESSURE: 324950 524.438 -55.7547 511.085 48.0916 231.844 -1.90672 609.325 -39.5061 522.289 PRESSAVG: 324950 -36.5992 -12.9345 129.079 169.086 52.2049 89.1678 387.547 -40.8933 54.1941 GPRESSAVG: 324950 -30.368 -16.4936 130.197 175.293 49.579 94.833 379.142 -39.9505 46.6011 ENERGY: 324950 2768.7500 12115.5717 6357.7492 246.0965 -122339.3095 1991.3660 732.3901 0.0000 30910.0555 -67217.3306 300.9975 -67000.4721 -67006.0093 300.8318 404.7795 426.1907 461639.8758 23.2666 21.9374 TCL: membrane dimensions at step 74000: {16.4077726604 -15.2961086412} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4669 4768 4840 4849 4888 4900 4915 5020 5056 5218 5233 5281 5284 5422 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9849 9852 9858 9918 9960 10047 10062 10161 10170 10200 10224 10275 10293 10389 10413 10416 10479 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15225 15267 15300 15345 15372 15441 15492 15582 15633 15804 15828 16086 18949 18979 19015 19117 19126 19132 19270 19300 19390 19711 20071 20485 20818 21124 22009 22786 22984 23656 25558 25804 25921 26092 27976 30729 30834 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5323 5632 5803 5809 9855 9894 9906 9909 9936 9954 10188 10215 10248 10287 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15066 15177 15186 15249 15288 15306 15357 15420 15486 15489 15522 15525 15549 15564 15612 15615 15654 15669 15825 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19771 19789 19813 19861 19900 21421 22231 22462 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34690 34732 36588 36657 38140 38707 39331 39532 39739 39832 40021 43252 45052 TCL: Reassign waters to push at step: 74000 PRESSURE: 325000 -754.359 193.023 138.725 173.88 -40.227 -8.06762 23.5774 190.547 517.92 GPRESSURE: 325000 -778.139 186.871 121.928 176.922 -11.0148 -22.465 -6.09603 36.6 580.047 PRESSAVG: 325000 2.91357 -41.5462 201.511 47.4961 -26.343 -162.408 230.683 -9.92713 26.1835 GPRESSAVG: 325000 2.45611 -40.6232 194.655 42.5394 -22.4426 -168.115 237.367 -13.9712 26.9734 TIMING: 325000 CPU: 2088.55, 0.0278547/step Wall: 2088.55, 0.0278547/step, 1.36952 hours remaining, 88057 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 325000 2759.4004 12074.6799 6363.0065 246.4093 -122042.3106 1862.9274 723.4121 0.0000 30888.6870 -67123.7880 300.7894 -66906.3708 -66913.9691 300.9690 -92.2219 -69.7023 462206.3753 0.9180 2.3290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 WRITING COORDINATES TO DCD FILE AT STEP 325000 WRITING COORDINATES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 325050 -31.1261 353.654 219.53 163.652 209.071 -248.976 37.4963 -296.389 426.027 GPRESSURE: 325050 79.2116 346.763 175.346 227.007 322.773 -218.22 104.091 -268.319 358.02 PRESSAVG: 325050 28.8522 145.729 270.595 15.3935 49.5806 -146.258 100.579 -78.5613 -47.7065 GPRESSAVG: 325050 34.6068 152.091 274.088 21.063 47.7765 -149.341 85.7938 -78.0789 -42.1886 ENERGY: 325050 2765.4164 11986.9165 6351.1865 251.9219 -121986.1671 1796.7260 709.1669 0.0000 30851.5037 -67273.3290 300.4273 -67056.6479 -67058.6694 300.0897 201.3239 253.3349 461368.0353 10.2421 13.3982 TCL: membrane dimensions at step 74100: {16.4436485368 -15.3148876978} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5233 5281 5284 5422 5533 5539 5611 5737 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10095 10161 10170 10200 10275 10293 10389 10413 10416 10479 10575 10608 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15225 15267 15300 15345 15441 15492 15555 15582 15633 15804 16245 18949 18952 18979 18991 19015 19117 19126 19132 19270 19300 19315 19390 19711 20071 20485 20818 21124 22009 22786 25558 25804 25921 26092 27763 27976 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4552 4585 4603 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5323 5632 5803 5809 9855 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15066 15177 15186 15249 15288 15306 15357 15396 15420 15438 15486 15489 15522 15525 15549 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19771 19789 19861 19900 21421 22231 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 30876 30882 34690 34732 36588 36657 38140 38707 38833 39331 39532 39739 39832 40021 43252 45052 TCL: Reassign waters to push at step: 74100 PRESSURE: 325100 -158.164 385.31 291.881 162.656 -89.6882 28.3118 346.108 -130.688 660.048 GPRESSURE: 325100 -82.8227 234.191 246.04 172.889 5.72143 43.339 300.534 -121.773 526.366 PRESSAVG: 325100 -11.4318 284.5 189.439 73.2332 8.45057 -69.6081 123.358 -172.984 -72.3922 GPRESSAVG: 325100 -18.208 282.597 189.819 66.6335 12.1736 -73.4891 129.833 -169.692 -69.1028 ENERGY: 325100 2763.3508 12123.3473 6332.2008 255.5962 -122017.9719 1863.2296 731.1390 0.0000 30810.0848 -67139.0234 300.0240 -66919.8236 -66933.0996 299.5958 137.3985 149.7550 461956.2338 -25.1245 -25.0457 PRESSURE: 325150 -266.51 407.641 456.319 217.992 -950.424 47.8447 455.144 -196.574 -497.791 GPRESSURE: 325150 -235.702 245.411 353.059 277.563 -954.53 108.703 498.937 -183.773 -435.911 PRESSAVG: 325150 -83.395 325.457 185.914 110.453 -23.0309 247.824 272.851 17.4089 54.1522 GPRESSAVG: 325150 -82.1183 324.647 179.515 124.026 -26.0015 246.896 278.108 16.3577 50.4841 ENERGY: 325150 2773.8441 12006.9369 6345.1448 250.6621 -121658.3100 1641.3541 725.6149 0.0000 30903.2842 -67011.4689 300.9316 -66794.3093 -66799.3381 300.2611 -571.5751 -542.0475 462666.7411 -17.4246 -19.2119 TCL: membrane dimensions at step 74200: {16.3896496856 -15.3373782438} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4669 4768 4840 4888 4900 4915 5056 5218 5233 5281 5284 5422 5533 5539 5611 5743 5800 5827 5836 5905 5968 6031 6061 9849 9852 9858 9918 10047 10062 10095 10161 10170 10200 10275 10293 10389 10413 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15225 15267 15300 15345 15414 15441 15492 15582 15633 15804 15828 18949 18979 19015 19117 19126 19132 19270 19300 19390 19711 20485 20818 21124 22009 22786 23656 25558 25804 25921 26092 30729 30834 30867 30921 30945 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5632 5803 5809 9855 9894 9906 9909 9954 10188 10215 10341 10350 10353 10371 10383 10455 10461 10464 10545 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15078 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19771 19789 19861 19900 21421 22231 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 26746 27346 28240 30876 30882 34690 34726 34732 36588 36657 38140 38218 38707 38833 39331 39532 39739 39832 40021 43252 45052 TCL: Reassign waters to push at step: 74200 PRESSURE: 325200 -101.178 233.8 10.0592 385.711 137.109 80.8468 42.0521 -246.011 18.1724 GPRESSURE: 325200 -134.267 225.394 7.6615 411.066 113.155 -75.8047 15.2639 -86.3083 174.023 PRESSAVG: 325200 -9.14785 445.987 50.0805 401.477 15.5208 365.202 56.0346 61.811 37.4837 GPRESSAVG: 325200 -13.9094 443.486 53.1705 396.336 16.6228 372.731 55.455 65.7242 47.1225 ENERGY: 325200 2830.8232 12020.3404 6319.4709 245.2628 -121823.7154 1803.8475 745.7096 0.0000 30845.4083 -67012.8528 300.3680 -66793.7108 -66806.5405 301.2668 18.0348 50.9704 462110.3535 14.6189 16.6119 PRESSURE: 325250 90.6625 72.4918 3.9256 437.155 385.963 20.4845 -20.7369 -147.98 102.999 GPRESSURE: 325250 341.697 177.597 -8.29134 338.326 321.445 -71.8675 -111.496 -265.439 16.8169 PRESSAVG: 325250 18.3373 23.032 -107.962 346.746 115.901 165.544 -117.071 -61.1266 52.8516 GPRESSAVG: 325250 27.2992 31.416 -110.08 348.597 119.583 162.603 -127.095 -59.4025 41.2417 ENERGY: 325250 2809.6420 12086.7634 6351.1751 239.3099 -121934.7738 1891.3562 747.1601 0.0000 30766.9567 -67042.4103 299.6040 -66823.9881 -66833.5820 301.3012 193.2083 226.6528 461753.6330 62.3632 62.7080 TCL: membrane dimensions at step 74300: {16.4502557748 -15.3537626943} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10161 10170 10224 10275 10293 10389 10413 10416 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15492 15555 15582 15633 15804 16245 18949 18952 18979 19117 19126 19132 19270 19300 19390 19711 20485 20818 22009 22786 23656 25558 25804 25921 26092 27976 30729 30867 30921 30945 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5434 5632 5803 5809 9855 9894 9906 9909 9936 9954 10188 10215 10248 10287 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15078 15177 15186 15249 15288 15306 15357 15420 15486 15489 15522 15525 15549 15552 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19771 19789 19861 19900 21421 22231 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 26746 27346 28240 30876 30882 34690 34726 34732 36588 36657 38140 38707 38833 38875 39331 39532 39739 39832 40021 43252 45052 TCL: Reassign waters to push at step: 74300 PRESSURE: 325300 -119.545 -16.7123 156.232 -38.0712 126.271 -49.251 150.989 -130.335 150.012 GPRESSURE: 325300 -197.841 -89.9751 201.756 -68.651 180.412 -118.431 152.538 -96.2217 201.781 PRESSAVG: 325300 68.0557 -70.0893 104.342 94.9447 6.31985 64.1998 82.916 -6.74464 39.963 GPRESSAVG: 325300 61.4972 -66.7929 101.065 98.5911 10.1374 46.9938 94.6163 -8.50152 42.9874 ENERGY: 325300 2790.6354 12150.4177 6376.6022 248.4687 -121720.7975 1741.5654 710.2985 0.0000 30667.8260 -67034.9836 298.6387 -66814.2070 -66832.5178 300.3744 52.2456 61.4507 462671.3483 38.1128 38.2073 PRESSURE: 325350 997.367 254.854 121.371 -111.195 -124.383 114.968 251.885 -76.0392 -181.505 GPRESSURE: 325350 891.158 281.859 -77.4984 -72.8323 34.3816 25.6445 292.847 23.6623 -114.831 PRESSAVG: 325350 30.2451 181.696 74.6322 -33.2518 25.8047 -52.8705 128.569 -171.767 6.21429 GPRESSAVG: 325350 22.9148 190.259 76.7919 -46.8405 24.2097 -34.5393 120.674 -170.308 9.64907 ENERGY: 325350 2783.5000 11844.5018 6316.7532 239.7283 -121995.1198 1994.3172 743.9479 0.0000 31125.1091 -66947.2623 303.0917 -66730.6266 -66733.4489 300.8550 230.4930 270.2362 461984.6305 20.7547 18.9245 TCL: membrane dimensions at step 74400: {16.4610836541 -15.3357869025} TCL: Waters to push Up: 4435 4453 4501 4549 4561 4573 4594 4660 4768 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10200 10224 10275 10293 10389 10413 10416 10479 10575 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 18949 18979 19015 19117 19126 19132 19270 19300 19315 19390 19711 20485 20818 21124 22009 22786 23656 25558 25804 25921 26092 27976 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5323 5632 5803 5809 9855 9906 9909 9945 9954 10188 10215 10248 10287 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 26746 27346 28240 30876 30882 34732 36588 36657 38140 38707 38875 39331 39532 39739 39832 40021 43252 45052 TCL: Reassign waters to push at step: 74400 PRESSURE: 325400 -96.1309 212.344 323.752 -115.365 -86.7849 218.699 226.011 46.5282 -409.054 GPRESSURE: 325400 -13.4444 157.436 361.402 -132.678 -44.5704 178.212 403.598 -24.7298 -408.724 PRESSAVG: 325400 25.4666 348.696 304.306 -40.0372 -30.0419 129.4 300.074 -80.0054 -44.0209 GPRESSAVG: 325400 30.0278 337.532 297.301 -29.268 -27.7848 128.855 315.896 -83.4971 -52.1399 ENERGY: 325400 2754.1115 12030.4644 6301.3263 257.8670 -121687.2096 1654.8068 739.5794 0.0000 30943.7537 -67005.3004 301.3256 -66788.7094 -66792.2741 300.7346 -197.3232 -155.5797 461652.0583 -16.1987 -16.6323 PRESSURE: 325450 264.971 279.875 303.514 259.206 120.344 -117.846 310.864 -207.724 161.674 GPRESSURE: 325450 195.718 216.07 253.767 318.904 206.731 97.8206 251.909 -143.121 228.993 PRESSAVG: 325450 -2.85072 293.225 171.938 130.198 28.1031 -27.937 128.781 -161.142 -6.32743 GPRESSAVG: 325450 -2.25168 301.278 184.996 123.903 26.2789 -33.9202 125.627 -164.031 -3.34513 ENERGY: 325450 2752.6576 12043.6760 6368.6713 254.0271 -121719.5132 1787.1885 738.1855 0.0000 30775.3134 -66999.7939 299.6854 -66780.4120 -66794.2785 300.9692 182.3299 210.4810 461341.2110 6.3083 6.8940 TCL: membrane dimensions at step 74500: {16.4037998166 -15.3329301153} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5737 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10275 10293 10389 10413 10416 10479 10575 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15267 15300 15345 15441 15492 15582 15633 15804 15828 18949 18979 19015 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 23656 25558 25804 25921 26092 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5434 5632 5803 5809 9855 9861 9894 9906 9909 9954 10113 10188 10215 10248 10341 10350 10371 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34690 34726 34732 36588 36657 38140 38218 38707 38833 39331 39832 40021 43252 TCL: Reassign waters to push at step: 74500 PRESSURE: 325500 167.181 -77.8894 -151.714 56.4547 -263.161 -438.834 51.4876 -187.05 549.555 GPRESSURE: 325500 255.84 -223.483 -158.435 84.36 -206.828 -310.346 130.982 -169.291 437.821 PRESSAVG: 325500 0.379954 259.401 93.5383 326.461 46.6272 -89.2924 165.347 6.627 5.32687 GPRESSAVG: 325500 0.94065 247.072 82.3208 326.609 53.0524 -82.0688 159.259 5.76243 0.67771 TIMING: 325500 CPU: 2102.51, 0.0279303/step Wall: 2102.51, 0.0279303/step, 1.36936 hours remaining, 87749 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 325500 2726.1806 12077.3844 6362.3963 241.6509 -122179.0852 1867.6196 739.9402 0.0000 31148.6281 -67015.2850 303.3207 -66797.7600 -66806.0048 302.0411 151.1917 162.2776 460312.6426 17.4447 18.2236 PRESSURE: 325550 -135.465 -146.111 -533.9 98.4517 -201.897 -332.796 -129.123 116.463 228.902 GPRESSURE: 325550 -169.419 -166.853 -592.687 187.496 -10.932 -304.555 31.8342 94.8477 181.07 PRESSAVG: 325550 -10.1141 -86.2592 -202.822 102.782 83.754 -344.871 150.018 23.27 11.0945 GPRESSAVG: 325550 -11.9963 -78.4253 -202.406 96.6005 90.8493 -358.289 152.855 26.161 6.5786 ENERGY: 325550 2787.9790 12187.1592 6327.2438 285.1723 -121977.5248 1708.4122 733.5817 0.0000 31088.7652 -66859.2113 302.7377 -66639.7936 -66653.5640 301.9765 -36.1536 0.2397 460758.0124 28.2448 28.4772 TCL: membrane dimensions at step 74600: {16.3844303908 -15.3496649098} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4792 4840 4849 4888 4900 4915 5056 5218 5281 5284 5422 5485 5503 5533 5539 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10200 10224 10275 10293 10389 10413 10416 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15267 15300 15414 15441 15492 15582 15633 15804 16245 18949 18979 19015 19117 19126 19132 19270 19300 19315 19390 19711 20071 20485 20818 21124 22786 23656 25804 25921 26092 30729 30834 30867 30921 30945 32708 32819 34633 34744 36558 36642 36669 39217 44644 47077 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4657 4681 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5323 5434 5632 5803 5809 9855 9894 9906 9909 9936 9954 10188 10215 10287 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 22462 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34690 34726 34732 36588 36657 36744 38140 38707 38833 38875 39331 39532 39832 40021 43252 TCL: Reassign waters to push at step: 74600 PRESSURE: 325600 303.483 1.62875 -137.493 -158.356 -246.367 -309.75 46.1064 -143.49 -315.064 GPRESSURE: 325600 308.618 20.5601 -271.451 -85.0091 -339.089 -336.556 133.685 -78.1053 -194.946 PRESSAVG: 325600 10.8676 -103.698 -422.065 -12.8407 16.8716 -541.542 -68.0506 -209.846 -102.832 GPRESSAVG: 325600 5.73025 -100.305 -421.436 -10.7586 15.5304 -528.673 -79.022 -214.304 -101.683 ENERGY: 325600 2793.3553 12137.9847 6340.2344 265.0552 -121623.7004 1515.5874 728.5257 0.0000 31005.8695 -66837.0882 301.9305 -66617.5470 -66628.3969 301.5982 -85.9825 -75.1392 461384.6431 -25.0308 -26.8074 PRESSURE: 325650 -277.746 421.586 -137.17 123.408 -235.628 -175.349 -207.314 -654.578 -89.1771 GPRESSURE: 325650 -157.865 359.149 -127.33 -18.7349 -212.27 -226.031 -244.158 -694.26 -69.8246 PRESSAVG: 325650 80.6496 141.707 -129.162 -113.489 32.3258 -205.646 -132.592 -338.579 30.7058 GPRESSAVG: 325650 84.8964 129.511 -127.086 -107.312 25.979 -208.422 -136.378 -328.339 30.4598 ENERGY: 325650 2828.3943 11998.1267 6296.3071 251.4015 -121915.9014 1836.4069 723.9315 0.0000 31003.3226 -66978.0107 301.9057 -66762.8377 -66758.3296 301.8711 -200.8504 -146.6534 461927.9378 47.8937 47.1117 TCL: membrane dimensions at step 74700: {16.38791594 -15.310664682} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5422 5485 5533 5539 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10200 10224 10275 10293 10389 10413 10416 10479 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15132 15165 15267 15300 15414 15441 15492 15582 15633 15804 16245 18949 18979 19015 19117 19126 19270 19300 19390 19711 20071 20485 20818 21124 22786 25804 25921 26092 30729 30834 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5323 5425 5434 5632 5803 5809 9855 9861 9894 9906 9909 9936 9954 10113 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19141 19147 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19813 19861 19900 21421 22231 24250 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 30876 30882 34690 34726 34732 36588 36657 38140 38707 38833 39331 39532 39739 39832 40021 40024 43252 TCL: Reassign waters to push at step: 74700 PRESSURE: 325700 -105.642 33.2032 174.183 -16.8953 214.222 82.0375 -129.767 -407.859 62.1446 GPRESSURE: 325700 -127.201 51.6884 89.9744 -3.48626 277.95 -26.1544 -87.2456 -461.684 110.132 PRESSAVG: 325700 119.191 118.13 60.1057 -38.9407 26.1363 186.431 -169.113 -359.079 5.45444 GPRESSAVG: 325700 119.083 125.22 52.9218 -48.1187 23.0841 183.653 -158.211 -369.902 9.12263 ENERGY: 325700 2874.1052 11976.6488 6346.1927 274.1753 -121929.5111 1908.1875 728.8110 0.0000 30818.4744 -67002.9162 300.1057 -66783.9235 -66793.1541 302.0285 56.9082 86.9602 461672.4464 50.2606 50.4299 PRESSURE: 325750 294.285 160.135 -19.3597 344.99 -9.69929 -277.647 -237.753 -313.285 -365.785 GPRESSURE: 325750 248.844 197.621 -43.2425 337.472 31.5353 -129.812 -130.911 -330.465 -263.559 PRESSAVG: 325750 -53.2715 190.904 150.154 266.305 14.012 82.4929 -138.792 -191.823 52.206 GPRESSAVG: 325750 -57.7141 196.003 148.779 268.021 20.8618 80.0502 -144.752 -196.419 55.6363 ENERGY: 325750 2831.7207 12043.2170 6325.5580 247.1661 -121857.3407 1782.8977 728.6724 0.0000 30872.2315 -67025.8772 300.6292 -66808.7902 -66813.1996 300.7306 -27.0667 5.6070 461722.4112 4.3155 6.2614 TCL: membrane dimensions at step 74800: {16.3883121936 -15.3456292317} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5422 5485 5503 5533 5539 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10200 10242 10275 10389 10413 10416 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15132 15165 15225 15267 15300 15414 15441 15492 15582 15633 15804 16245 18949 18952 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 23656 25558 25804 25921 26092 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 TCL: Waters to push Down: 4444 4459 4552 4585 4603 4651 4654 4681 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5323 5632 5803 5809 9855 9861 9894 9906 9909 9936 9954 10113 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19147 19177 19183 19195 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19813 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34726 34732 36588 36657 36744 38140 38218 38707 38833 39331 39532 39739 39832 40021 40024 43252 TCL: Reassign waters to push at step: 74800 PRESSURE: 325800 -18.6985 -71.3658 358.833 145.23 84.6586 -266.142 262.851 81.3777 -196.22 GPRESSURE: 325800 53.8532 -30.9111 383.746 254.986 143.687 -355.941 290.044 79.8541 -249.802 PRESSAVG: 325800 79.0434 -1.24048 83.6065 180.309 -23.1311 -148.289 -60.8241 -25.5763 -100.362 GPRESSAVG: 325800 89.673 -11.8193 90.5665 187.26 -24.1539 -139.91 -60.6415 -27.6896 -108.483 ENERGY: 325800 2761.4735 12129.0543 6367.5246 242.5285 -121855.9202 1791.3785 740.4969 0.0000 30911.5888 -66911.8750 301.0124 -66701.8617 -66682.4241 300.9874 -43.4200 -17.4208 462016.5034 -14.8164 -14.3214 PRESSURE: 325850 110.873 64.7167 -200.817 338.382 302.387 -139.116 115.079 235.815 -18.2138 GPRESSURE: 325850 93.0262 -55.6818 -273.372 206.176 321.178 -130.299 139.085 179.952 56.0094 PRESSAVG: 325850 16.1215 -111.918 -40.3085 159.394 -43.6542 -346.799 53.3999 107.915 71.8522 GPRESSAVG: 325850 14.0517 -106.497 -50.8132 144.301 -50.7773 -355.503 54.3516 104.15 76.7187 ENERGY: 325850 2766.8856 11981.6909 6362.9375 252.8577 -121847.4395 1813.4859 721.8277 0.0000 30922.5617 -67025.1926 301.1193 -66809.1182 -66810.8528 302.1675 131.6821 156.7378 461356.1319 14.7732 13.3310 TCL: membrane dimensions at step 74900: {16.3671401399 -15.3483026871} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5737 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10200 10224 10275 10389 10413 10416 10479 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15132 15165 15267 15300 15441 15492 15582 15633 15804 16245 18949 18952 18979 19015 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 23656 25558 25804 25921 26092 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4807 4819 4855 4897 4909 4921 4966 5068 5140 5200 5323 5632 5803 5809 9855 9861 9894 9906 9909 9936 9954 10113 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19177 19183 19195 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19813 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 26641 26746 27346 28240 30876 30882 34726 34732 36588 36657 38140 38218 38707 38833 39331 39532 39832 40021 40024 43252 TCL: Reassign waters to push at step: 74900 PRESSURE: 325900 128.07 -243.7 -359.553 -195.577 -483.241 -172.567 -83.1383 -226.267 -479.857 GPRESSURE: 325900 123.501 -389.59 -224.818 -27.3935 -452.619 -167.861 -80.8159 -60.5949 -386.788 PRESSAVG: 325900 1.64142 -183.822 -353.901 -39.5615 -16.7131 37.6893 10.797 209.403 -66.0804 GPRESSAVG: 325900 -6.09931 -187.28 -336.75 -33.3175 -9.85646 48.3289 5.8036 212.989 -70.5489 ENERGY: 325900 2748.1568 11964.2666 6364.0178 244.3959 -121810.4770 1730.5331 738.5831 0.0000 30942.7740 -67077.7497 301.3161 -66864.2423 -66858.4858 300.7925 -278.3426 -238.6353 462300.9854 -27.0507 -28.8349 PRESSURE: 325950 133.037 237.808 59.5741 198.887 -55.0841 -391.514 98.848 -444.393 -563.977 GPRESSURE: 325950 170.01 321.257 68.2895 251.633 -60.2468 -341.446 261.364 -289.02 -511.871 PRESSAVG: 325950 22.804 -59.1152 -1.06694 -32.2339 11.7985 -70.994 82.0289 -149.042 0.585135 GPRESSAVG: 325950 23.8016 -53.9116 -6.53122 -30.1064 10.9348 -65.7569 91.4706 -152.064 2.87013 ENERGY: 325950 2756.2328 12056.6276 6358.9046 258.8505 -121596.5709 1643.1951 724.8209 0.0000 30701.3907 -67096.5487 298.9655 -66883.7562 -66875.2360 300.1580 -162.0081 -134.0360 462168.4102 11.7292 12.5355 TCL: membrane dimensions at step 75000: {16.3592711981 -15.3413327016} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5470 5485 5533 5539 5737 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10200 10224 10275 10293 10413 10416 10479 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 16245 18952 18979 19015 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 23656 23800 25558 25804 25921 26092 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9861 9894 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19147 19177 19183 19195 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 26641 27346 28240 30876 30882 34690 34726 34732 36588 36657 38140 38707 39331 39532 39832 40021 40024 43252 TCL: Reassign waters to push at step: 75000 PRESSURE: 326000 28.3504 215.228 330.568 190.76 -31.8046 -213.075 161.719 -307.061 323.167 GPRESSURE: 326000 132.663 287.925 334.838 106.968 -29.8476 -386.558 147.849 -291.768 303.283 PRESSAVG: 326000 -101.294 207.331 186.046 154.026 49.764 -183.321 107.747 -237.444 26.2465 GPRESSAVG: 326000 -88.1011 205.311 181.186 160.181 55.9107 -192.609 110.494 -238.548 14.1167 TIMING: 326000 CPU: 2116.49, 0.0279586/step Wall: 2116.49, 0.0279586/step, 1.36686 hours remaining, 87904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 326000 2770.7755 11865.9510 6323.3681 244.4568 -122132.3927 1815.1338 701.3038 0.0000 31208.4573 -67202.9464 303.9033 -66992.9790 -66975.5737 301.3795 106.5710 135.3663 461576.5197 -8.4277 -6.0246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 326000 WRITING COORDINATES TO DCD FILE AT STEP 326000 WRITING COORDINATES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 326050 314.032 -419.751 263.388 -186.259 538.191 -218.019 57.8226 -199.553 390.291 GPRESSURE: 326050 398.003 -629.111 345.904 -138.42 521.567 -169.755 69.4233 -62.9524 438.439 PRESSAVG: 326050 3.12099 -26.0365 357.006 84.5994 4.68607 -155.201 101.12 -173.504 -23.2905 GPRESSAVG: 326050 0.122468 -34.5222 356.13 81.0029 -4.80328 -153.042 96.6671 -166.607 -12.6483 ENERGY: 326050 2750.9286 11976.3986 6323.1684 244.2260 -122185.9790 1968.7070 699.9996 0.0000 30982.2823 -67240.2685 301.7008 -67022.7091 -67032.5999 301.2910 414.1714 452.6697 460844.4134 -5.1612 -5.7764 TCL: membrane dimensions at step 75100: {16.3813213308 -15.3453802888} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5470 5485 5533 5539 5737 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10200 10224 10275 10293 10389 10413 10416 10479 10575 10608 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15225 15267 15300 15345 15441 15492 15582 15633 15804 16245 18949 18952 18979 19015 19117 19126 19132 19270 19300 19390 19711 20071 20485 21124 22786 23656 25558 25804 25921 26092 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36669 39217 44644 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9894 9906 9909 9936 9954 10086 10188 10215 10341 10350 10353 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19177 19183 19195 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 26641 27346 28240 30876 30882 34690 34726 34732 36588 36657 38140 38707 38833 38875 39112 39331 39532 39739 40021 40024 43252 TCL: Reassign waters to push at step: 75100 PRESSURE: 326100 -332.701 49.4828 534.463 42.8266 -126.896 116.087 447.632 246.736 262.482 GPRESSURE: 326100 -236.737 43.9846 591.852 126.618 -202.785 63.6994 423.692 286.708 260.055 PRESSAVG: 326100 113.991 -171.1 240.251 -54.1275 -87.6878 0.873084 91.7045 92.5676 -92.0756 GPRESSAVG: 326100 109.6 -166.227 249.649 -53.3845 -77.6535 -2.98343 89.841 93.3334 -95.9054 ENERGY: 326100 2796.6891 12004.0889 6350.0881 243.9852 -121913.4766 1661.7273 720.7992 0.0000 30898.9872 -67237.1117 300.8897 -67020.0181 -67028.5947 300.6679 -65.7048 -59.8224 461670.7928 -21.9240 -21.3196 PRESSURE: 326150 256.651 120.168 -161.569 24.7518 -74.5639 108.865 -132.143 317.02 77.6853 GPRESSURE: 326150 242.668 202.358 -336.672 18.0935 -67.3416 167.974 -144.69 310.388 159.574 PRESSAVG: 326150 -78.0698 68.6237 148.091 -11.6058 20.6116 102.572 112.449 309.197 71.7328 GPRESSAVG: 326150 -72.4684 86.6005 146.97 -10.2089 22.4172 107.344 101.635 303.314 63.6127 ENERGY: 326150 2682.9064 12063.8189 6332.8686 273.8564 -121860.4654 1668.9954 728.3156 0.0000 30903.7255 -67205.9787 300.9359 -66991.4538 -66987.1932 301.0156 86.5909 111.6335 460951.7538 4.7582 4.5205 TCL: membrane dimensions at step 75200: {16.383553972 -15.3770378633} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5218 5281 5284 5422 5485 5533 5539 5611 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10200 10224 10275 10293 10389 10413 10416 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15804 15828 16245 18949 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 23656 23800 25558 25804 25921 26092 30834 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 44644 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5434 5632 5803 5809 9855 9861 9894 9906 9909 9954 10188 10215 10341 10350 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19147 19177 19183 19195 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 26641 26746 27346 28240 30876 30882 34690 34726 34732 36588 36657 38140 38707 38875 39331 39532 39832 40021 40024 43252 TCL: Reassign waters to push at step: 75200 PRESSURE: 326200 -89.8857 163.314 -680.652 -103.6 -337.515 105.974 -581.042 50.2703 -137.129 GPRESSURE: 326200 -106.756 128.754 -556.613 -80.6009 -276.105 123.455 -570.167 -74.4296 -61.201 PRESSAVG: 326200 68.9762 51.2413 -290.077 -65.7359 -42.3604 24.3586 -211.047 142.003 0.443602 GPRESSAVG: 326200 62.267 38.8363 -284.075 -59.6512 -41.9553 14.7677 -192.748 157.948 5.4706 ENERGY: 326200 2838.7251 11857.6401 6411.4537 259.2593 -122110.0136 1809.1735 735.6410 0.0000 30894.3818 -67303.7391 300.8449 -67086.7835 -67088.8914 300.2885 -188.1767 -148.0206 461416.7667 9.0198 8.5941 PRESSURE: 326250 241.029 181.22 333.211 -186.468 -74.0646 201.255 94.3269 25.6074 59.5907 GPRESSURE: 326250 289.026 243.279 237.674 -256.899 -45.1847 155.188 55.186 -31.8557 3.42647 PRESSAVG: 326250 8.54081 120.725 -147.856 -236.335 51.6832 125.329 -238.592 -41.1666 -122.681 GPRESSAVG: 326250 3.33595 121.986 -155.744 -237.435 56.5762 128.193 -244.216 -51.0771 -127.313 ENERGY: 326250 2813.3350 12151.3876 6318.0251 249.6684 -122149.5322 1789.0457 740.0671 0.0000 30836.8878 -67251.1155 300.2850 -67037.2606 -67029.2378 300.8628 75.5183 82.4226 460693.1899 -20.8191 -22.4669 TCL: membrane dimensions at step 75300: {16.4070329912 -15.3755114884} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5218 5281 5284 5422 5485 5533 5539 5611 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 10035 10047 10062 10095 10200 10224 10275 10293 10413 10416 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15042 15054 15060 15120 15132 15165 15225 15267 15300 15345 15441 15492 15582 15633 15804 15828 16245 18949 18952 18979 18991 19015 19117 19126 19132 19270 19300 19315 19390 19711 20056 20485 21124 22786 23656 23800 25558 25804 25921 26092 27976 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5632 5803 5809 9861 9894 9906 9909 10086 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15045 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 22231 22462 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 26641 27346 28240 30876 30882 34732 36588 36657 37444 38140 38707 38875 39331 39532 39832 40021 40024 43252 TCL: Reassign waters to push at step: 75300 PRESSURE: 326300 211.636 -99.396 463.644 -278.693 148.275 528.233 579.968 516.185 -178.131 GPRESSURE: 326300 215.86 -320.065 393.122 -261.222 143.6 606.64 487.64 346.031 -71.7479 PRESSAVG: 326300 -37.8394 48.5713 229.974 -265.621 -1.92637 156.856 109.596 49.8076 55.58 GPRESSAVG: 326300 -35.2931 42.616 227.382 -268.213 -11.1559 161.223 109.528 43.3185 64.3297 ENERGY: 326300 2800.0670 11972.3309 6355.1211 270.5280 -122244.9257 1930.4766 728.2596 0.0000 30974.2798 -67213.8628 301.6229 -67002.8474 -66985.5380 301.0517 60.5931 95.9039 461268.6940 5.2714 5.9602 PRESSURE: 326350 -479.212 217.788 -202.329 464.709 -543.662 22.7612 -12.1446 150.515 215.133 GPRESSURE: 326350 -481.112 263.28 -211.73 546.05 -484.468 -0.863397 28.193 134.038 276.739 PRESSAVG: 326350 -32.7252 -3.63814 7.28071 60.0878 -7.59424 222.244 177.789 276.607 -29.6802 GPRESSAVG: 326350 -34.5317 -2.1692 11.0733 71.2166 -2.3623 213.061 182.208 289.198 -30.944 ENERGY: 326350 2787.9728 12119.4911 6361.7512 251.1615 -122396.9509 2021.8164 715.9456 0.0000 30917.3909 -67221.4214 301.0689 -66999.9964 -67019.1915 301.8427 -269.2472 -229.6136 461756.3987 -23.3332 -22.6127 TCL: membrane dimensions at step 75400: {16.3640988785 -15.3766553466} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4888 4900 4915 5056 5218 5281 5284 5422 5485 5533 5539 5611 5737 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10047 10062 10095 10200 10224 10275 10293 10389 10413 10416 10479 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15267 15300 15345 15441 15492 15582 15633 15804 15828 16245 18949 18979 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 23656 25558 25804 25921 26092 27976 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5224 5323 5632 5803 5809 9855 9894 9906 9909 10188 10215 10341 10350 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 30876 30882 34690 34732 36588 36657 38140 38707 38875 39331 39532 39739 39832 40021 40024 43252 TCL: Reassign waters to push at step: 75400 PRESSURE: 326400 -255.891 -84.4217 422.161 185.231 358.502 -335.437 497.655 -421.196 638.005 GPRESSURE: 326400 -239.886 -230.1 235.61 342.697 458.703 -191.681 508.444 -353.892 533.55 PRESSAVG: 326400 115.575 74.527 -78.557 378.49 36.7873 58.5716 78.161 91.5877 -76.4627 GPRESSAVG: 326400 117.843 76.0611 -95.6903 362.845 31.1944 72.6442 85.3804 97.976 -74.0933 ENERGY: 326400 2736.5156 12104.4770 6355.8245 271.0753 -122624.6149 2130.8933 729.9072 0.0000 30998.9351 -67296.9870 301.8630 -67077.0163 -67086.9558 301.1468 246.8720 250.7891 461623.3249 25.2997 24.9814 PRESSURE: 326450 75.6075 56.3798 -18.6605 23.3294 -445.778 -181.79 -47.0799 -300.603 -527.303 GPRESSURE: 326450 66.8455 94.0088 -73.3496 62.2654 -304.269 -220.892 -67.3288 -332.012 -575.793 PRESSAVG: 326450 99.8059 -30.5389 -42.1041 105.316 -25.5182 43.2725 67.9199 -118.764 -12.3454 GPRESSAVG: 326450 101.832 -31.6364 -43.1032 110.898 -13.6255 41.5742 60.6375 -120.249 -21.701 ENERGY: 326450 2793.4843 11942.7373 6327.7038 259.8010 -122312.0263 1898.0603 732.5994 0.0000 31105.2798 -67252.3605 302.8986 -67038.6536 -67026.9324 301.5898 -299.1581 -271.0724 461531.8866 20.6475 22.1686 TCL: membrane dimensions at step 75500: {16.3201826215 -15.3874696269} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5485 5533 5539 5611 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10047 10062 10095 10200 10224 10275 10293 10332 10389 10413 10416 10479 10575 10671 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 18949 18952 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 23800 25558 25804 25921 26092 27976 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4657 4681 4741 4777 4819 4855 4897 4909 4921 4966 5068 5140 5200 5224 5323 5632 5803 5809 9855 9894 9906 9909 9954 10188 10215 10341 10350 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19090 19147 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 26641 26746 27346 28240 30876 30882 34690 34726 34732 36588 36657 38140 38707 38875 39331 39532 39739 39832 40021 40024 43252 TCL: Reassign waters to push at step: 75500 PRESSURE: 326500 93.2859 -69.6864 303.519 -98.701 -68.5009 -143.922 29.3351 63.737 -907.697 GPRESSURE: 326500 85.0505 6.8085 485.257 -3.53659 -102.069 -121.021 -103.943 -40.9501 -737.428 PRESSAVG: 326500 54.649 90.0119 91.8982 22.9993 65.8323 -145.252 -121.469 -102.989 -6.21825 GPRESSAVG: 326500 52.959 88.2749 106.08 17.8831 61.9906 -147.983 -120.516 -100.596 7.78174 TIMING: 326500 CPU: 2130.44, 0.0278997/step Wall: 2130.44, 0.0278997/step, 1.36011 hours remaining, 87798 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 326500 2837.8667 12021.4659 6322.5006 258.5315 -122157.1166 1820.4070 730.1394 0.0000 30975.6546 -67190.5509 301.6363 -66974.6416 -66972.6279 301.3198 -294.3040 -251.4822 461549.7427 38.0877 40.9105 PRESSURE: 326550 -568.568 -3.41996 241.719 -82.0565 -343.676 -824.882 16.2464 -382.256 276.432 GPRESSURE: 326550 -460.171 -3.14732 160.603 -44.9662 -309.837 -657.806 92.4719 -433.399 203.297 PRESSAVG: 326550 -108.779 -22.93 -24.7071 -77.5069 -53.5804 -410.48 -338.734 -31.0462 -31.2678 GPRESSAVG: 326550 -100.59 -23.6403 -30.95 -71.1514 -52.4694 -397.607 -334.09 -32.2385 -38.7048 ENERGY: 326550 2771.9005 12036.6783 6303.8278 243.6134 -122112.8476 1736.9464 741.3280 0.0000 31104.6481 -67173.9052 302.8924 -66957.5430 -66954.6421 301.2310 -211.9374 -188.9036 461905.3848 -64.5425 -63.9214 TCL: membrane dimensions at step 75600: {16.30349487 -15.3458218467} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4888 4900 4915 5056 5218 5233 5281 5284 5422 5485 5533 5539 5611 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9918 9960 10047 10062 10095 10161 10200 10224 10275 10293 10332 10389 10413 10416 10479 10575 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15030 15036 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 23800 25558 25804 25921 26092 30729 30867 30921 30945 32708 32792 32819 34633 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4657 4681 4741 4777 4819 4855 4897 4909 4921 4966 5068 5140 5200 5323 5425 5434 5632 5803 5809 9855 9894 9906 9909 9936 10188 10215 10341 10350 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34690 34726 34732 36588 36657 38140 38707 38875 39331 39532 39739 39832 40021 40024 43252 TCL: Reassign waters to push at step: 75600 PRESSURE: 326600 -16.5918 169.26 -42.3435 40.1608 -368.319 -30.8673 42.9763 133.042 313.502 GPRESSURE: 326600 -141.694 344.48 -64.1257 -147.338 -198.777 -58.3744 -7.23014 75.4492 316.086 PRESSAVG: 326600 -66.5503 107.738 9.41521 36.7596 40.7515 -240.77 -40.0574 39.2824 12.3033 GPRESSAVG: 326600 -69.0068 107.995 18.595 37.9883 35.8941 -244.297 -59.6564 37.5267 16.0358 ENERGY: 326600 2828.2011 12131.1341 6284.7265 243.6289 -122238.0073 1836.2015 725.5699 0.0000 30891.3523 -67297.1930 300.8154 -67076.3972 -67088.7143 301.9443 -23.8026 -8.1280 461122.2208 -4.4985 -5.6923 PRESSURE: 326650 -239.6 -222.128 -278.188 -245.985 -278.401 -231.189 58.4992 -246.684 407.8 GPRESSURE: 326650 -240.781 -206.268 -309.862 -143.026 -250.371 -263.843 14.156 -189.635 482.225 PRESSAVG: 326650 -63.2447 74.8058 -200.174 -39.3565 -59.3925 81.462 69.2607 84.5378 37.3404 GPRESSAVG: 326650 -63.5373 64.7729 -204.857 -31.1347 -53.1622 81.1109 75.9 89.6755 31.1572 ENERGY: 326650 2808.2376 12053.6823 6283.5483 248.5476 -122279.4859 1847.3264 748.4424 0.0000 30954.1322 -67335.5691 301.4267 -67118.8492 -67116.8093 300.7182 -36.7334 -2.9756 461398.5878 -28.4323 -28.5141 TCL: membrane dimensions at step 75700: {16.2983626258 -15.3766643019} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5233 5281 5284 5422 5485 5533 5539 5611 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10047 10062 10095 10161 10200 10224 10242 10275 10293 10389 10413 10416 10479 10575 10671 10779 10797 10968 14871 14874 14880 14889 14925 14928 14967 15036 15042 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 18979 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 23800 25558 25804 25921 26092 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4657 4681 4777 4819 4855 4897 4909 4921 4966 5053 5068 5140 5200 5323 5434 5632 5803 5809 9855 9861 9894 9906 9909 9936 10113 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15552 15564 15612 15615 15654 15678 15825 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 30876 30882 34690 34726 34732 36588 36657 38140 38707 38875 39331 39532 39832 40021 40024 43252 TCL: Reassign waters to push at step: 75700 PRESSURE: 326700 -48.392 139.171 -18.4121 242.744 195.952 240.898 205.865 -239.829 8.26337 GPRESSURE: 326700 -43.8687 102.569 18.4899 313.274 247.497 288.198 299.374 -347.962 41.6298 PRESSAVG: 326700 5.0398 -16.5672 -280.685 48.6983 -46.0249 11.699 78.0182 -199.944 14.4629 GPRESSAVG: 326700 -3.51316 -11.2392 -278.035 39.904 -40.4693 13.6881 77.105 -198.707 20.9425 ENERGY: 326700 2800.5237 12163.8915 6282.1712 246.0858 -122349.6873 1971.4089 728.8409 0.0000 30816.5453 -67340.2200 300.0869 -67117.9170 -67137.1286 301.0911 51.9412 81.7528 461206.3807 -8.8407 -7.6800 PRESSURE: 326750 -410.729 185.916 336.404 310.259 96.9424 277.234 136.514 -243.117 318.648 GPRESSURE: 326750 -331.259 203.027 278.51 274.289 78.0898 332.836 67.8894 -274.138 332.923 PRESSAVG: 326750 -95.0016 76.1843 -0.238702 215.67 66.3567 248.394 48.5722 -262.711 -34.9951 GPRESSAVG: 326750 -89.0142 80.87 -6.53398 211.615 54.2831 246.354 48.5362 -267.376 -37.5159 ENERGY: 326750 2798.9337 12002.4948 6309.0619 255.8340 -122466.3598 2009.2130 719.0834 0.0000 30979.8470 -67391.8918 301.6771 -67172.7956 -67180.4561 300.5325 1.6202 26.5845 461086.6314 -21.2133 -24.0824 TCL: membrane dimensions at step 75800: {16.2873726837 -15.3367552963} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5485 5533 5539 5611 5740 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10161 10200 10275 10293 10389 10413 10416 10479 10575 10671 10797 14871 14874 14880 14889 14925 14928 14967 15042 15054 15060 15120 15132 15165 15225 15267 15291 15300 15441 15492 15582 15633 15804 15828 18979 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 23800 25804 25921 26092 30729 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5053 5068 5140 5200 5323 5425 5434 5632 5803 5809 9855 9894 9906 9909 9936 9954 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15525 15552 15564 15612 15615 15654 15825 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27511 28240 30876 30882 34690 34726 34732 36588 36657 38140 38707 38875 39331 39532 40021 40024 43252 TCL: Reassign waters to push at step: 75800 PRESSURE: 326800 -71.9389 -4.12502 -308.036 80.9869 -195.667 244.331 -637.332 -4.23326 355.862 GPRESSURE: 326800 -37.4611 -31.2719 -300.673 195.229 -117.906 68.987 -567.394 -130.512 326.659 PRESSAVG: 326800 77.8964 1.48462 -19.011 113.668 60.2172 315.201 -312.274 -74.7808 56.5039 GPRESSAVG: 326800 67.4215 -0.842161 -18.7746 115.207 63.5778 312.724 -321.964 -82.158 62.8953 ENERGY: 326800 2773.7316 12097.0130 6332.7365 247.2949 -122402.4614 1869.9249 732.8478 0.0000 30944.8176 -67404.0950 301.3360 -67183.5589 -67194.3782 301.1946 29.4186 57.0975 460838.8304 64.8725 64.6315 PRESSURE: 326850 -192.955 -55.109 123.122 -68.7451 152.347 -329.083 111.989 -273.207 -393.032 GPRESSURE: 326850 -45.3433 -27.7947 272.396 48.7308 -27.6254 -414.521 77.011 -312.463 -288.854 PRESSAVG: 326850 -55.0695 -106.983 1.92761 -83.069 7.15685 -87.6014 -209.635 -173.806 61.0078 GPRESSAVG: 326850 -49.1995 -103.47 3.30508 -80.1534 10.6156 -88.1339 -197.742 -167.382 56.8488 ENERGY: 326850 2743.2026 12060.9236 6349.5198 266.5752 -122230.5699 1810.2577 726.3270 0.0000 30896.2856 -67377.4783 300.8634 -67160.1362 -67160.5615 300.5287 -144.5467 -120.6077 460453.0036 4.3651 6.0883 TCL: membrane dimensions at step 75900: {16.3022342872 -15.3364231197} TCL: Waters to push Up: 4435 4453 4549 4561 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5485 5533 5539 5611 5743 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10047 10062 10095 10161 10200 10224 10275 10293 10332 10389 10413 10416 10479 10575 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 15042 15054 15060 15120 15132 15165 15267 15300 15441 15492 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 25804 25921 30729 30867 30921 30945 32708 32792 32819 34633 34717 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4657 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5323 5434 5632 5803 5809 9855 9894 9906 9909 9936 9954 10188 10215 10341 10350 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15615 15654 15678 15825 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19090 19147 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27511 28240 30876 30882 34732 36588 36657 38140 38707 38875 39331 39532 39739 39832 40021 40024 43252 TCL: Reassign waters to push at step: 75900 PRESSURE: 326900 29.8289 -337.197 -96.7809 -411.159 457.829 -428.854 139.37 -165.203 -181.442 GPRESSURE: 326900 8.08424 -267.765 -59.3374 -345.164 528.537 -336.849 35.67 -136.895 -260.062 PRESSAVG: 326900 -8.02253 51.538 101.876 -48.3191 21.1531 -325.005 235.832 -121.086 39.8968 GPRESSAVG: 326900 -7.71348 50.817 106.367 -49.7692 27.056 -321.598 229.717 -115.433 33.2454 ENERGY: 326900 2787.1091 12149.0336 6334.3826 248.7164 -122031.9647 1663.9145 742.6025 0.0000 30866.5848 -67239.6212 300.5742 -67022.9923 -67023.1100 299.8788 102.0720 92.1865 460219.1606 17.6758 17.5293 PRESSURE: 326950 -333.606 -400.827 163.789 -361.026 98.7844 30.5416 436.79 223.703 76.1979 GPRESSURE: 326950 -263.887 -510.314 14.49 -387.54 34.7206 33.7763 405.821 226.188 113.606 PRESSAVG: 326950 -24.6877 -153.588 1.38722 -154.145 66.2299 -274.944 274.036 7.86028 -36.9437 GPRESSAVG: 326950 -33.6409 -163.939 -4.56641 -147.153 66.2534 -273.787 275.93 9.11642 -28.8696 ENERGY: 326950 2802.6213 11934.3775 6305.6075 245.5583 -122172.9042 1795.1632 750.8900 0.0000 31002.6615 -67336.0249 301.8993 -67120.8092 -67115.7374 300.6245 -52.8744 -38.5200 460616.6970 1.5328 1.2477 TCL: membrane dimensions at step 76000: {16.3526005435 -15.3503398139} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5743 5785 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10161 10200 10224 10275 10293 10332 10389 10413 10416 10479 10575 10671 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15225 15267 15291 15300 15345 15441 15492 15582 15633 15804 15828 18949 18979 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 23800 25558 25804 25921 26092 30867 30921 30945 32708 32792 32819 34633 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4657 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5434 5632 5803 5809 9855 9894 9906 9909 9954 10188 10215 10341 10350 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15525 15552 15564 15612 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19090 19147 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19537 19633 19678 19759 19771 19789 19861 19900 21421 22231 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27511 28240 30876 30882 34732 36588 36657 38140 38707 38833 38875 39331 39532 39739 39832 40021 43252 TCL: Reassign waters to push at step: 76000 WRITING COORDINATES TO DCD FILE AT STEP 327000 WRITING COORDINATES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 327000 -124.562 -392.05 -119.777 -294.593 -599.85 32.8987 162.427 154.89 -563.124 GPRESSURE: 327000 -154.556 -259.373 -133.905 -172.444 -541.567 118.538 -39.8794 144.782 -531.337 PRESSAVG: 327000 -38.8699 -171.777 -226.118 -99.6906 -59.076 -34.9608 68.8083 190.118 59.8083 GPRESSAVG: 327000 -45.9103 -165.319 -229.76 -105.224 -56.1286 -24.1101 64.3628 195.325 59.9466 TIMING: 327000 CPU: 2144.36, 0.027836/step Wall: 2144.36, 0.027836/step, 1.35314 hours remaining, 88033 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 327000 2810.9588 12060.0379 6315.0185 252.5120 -122254.1521 1710.4579 729.5732 0.0000 30872.7810 -67502.8127 300.6345 -67286.8753 -67286.5489 300.1176 -429.1784 -409.1533 461193.3438 -12.7125 -14.0308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 327000 PRESSURE: 327050 55.8165 337.861 190.284 60.8794 -52.6811 205.338 230.994 60.5893 285.744 GPRESSURE: 327050 -69.6438 326.379 269.136 -200.259 137.737 234.402 191.525 81.423 286.915 PRESSAVG: 327050 -39.1573 -45.2743 -245.903 -109.262 30.8624 -28.5803 -71.3207 -67.2992 -110.553 GPRESSAVG: 327050 -32.0259 -50.7646 -239.688 -103.55 28.793 -34.7027 -73.9496 -82.6359 -120.071 ENERGY: 327050 2807.2535 12107.5873 6350.3659 248.0130 -122515.0165 2127.2771 744.9209 0.0000 30598.1491 -67531.4498 297.9602 -67315.1061 -67320.2949 299.5488 96.2932 118.3361 461026.9348 -39.6158 -41.1013 TCL: membrane dimensions at step 76100: {16.3802614686 -15.3296479608} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4840 4849 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5743 5785 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10047 10062 10095 10161 10200 10224 10275 10293 10332 10389 10413 10416 10479 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15054 15060 15120 15132 15165 15225 15267 15291 15300 15441 15492 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20485 21124 22786 25558 25804 25921 26092 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4657 4681 4777 4819 4855 4897 4909 4921 4966 5068 5140 5200 5323 5425 5434 5632 5803 5809 9855 9894 9906 9909 10188 10215 10341 10350 10383 10455 10461 10464 10545 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19537 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27511 28240 28519 30876 30882 34726 34732 36588 36657 38140 38707 38833 38875 39331 39532 39739 39832 40021 40024 43252 TCL: Reassign waters to push at step: 76100 PRESSURE: 327100 62.6859 114.688 97.2965 -298.222 -68.2375 194.894 -55.9054 -33.8286 -151.155 GPRESSURE: 327100 12.4778 128.906 120.927 -305.828 -19.2267 237.887 -113.486 -16.9164 -70.7094 PRESSAVG: 327100 -17.0116 193.063 -14.7024 -232.915 18.3702 24.5209 -80.7631 -251.549 -62.2444 GPRESSAVG: 327100 -16.7763 196.265 -13.7619 -237.866 11.9369 26.7275 -69.8862 -249.826 -58.8618 ENERGY: 327100 2733.5396 12046.7598 6289.5372 259.2547 -122005.5218 1913.2252 733.6454 0.0000 30628.7515 -67400.8084 298.2582 -67187.9992 -67180.7601 300.1852 -52.2355 -25.8194 461644.2645 -20.2953 -21.2338 PRESSURE: 327150 -356.118 124.081 -146.244 -5.92817 56.6437 27.3822 -137.977 45.2541 90.8596 GPRESSURE: 327150 -352.48 88.6232 -51.0177 -119.667 85.857 -42.4276 -205.048 55.1927 157.314 PRESSAVG: 327150 -31.658 172.46 -70.6272 -120.496 32.4072 -14.4213 -78.9419 -78.0202 19.7128 GPRESSAVG: 327150 -41.2703 174.516 -72.4961 -120.411 42.0453 -15.0522 -88.7282 -68.8124 12.3582 ENERGY: 327150 2775.0080 12018.9141 6318.0438 266.4010 -122120.3726 1755.6414 713.4104 0.0000 30780.9790 -67491.9749 299.7406 -67273.9844 -67285.5710 298.9207 -69.5384 -36.4363 461006.9931 6.8207 4.3777 TCL: membrane dimensions at step 76200: {16.3929801297 -15.2452109283} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5743 5800 5827 5836 5905 5968 6031 6061 9849 9852 9858 9918 9960 10047 10062 10095 10161 10200 10224 10275 10332 10389 10413 10416 10479 10575 10671 10740 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 15828 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 25558 25804 25921 30729 30867 30921 30945 32708 32792 32819 34633 34717 36558 36642 36669 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5323 5425 5434 5632 5803 5809 9906 9909 9936 9954 10188 10215 10341 10350 10383 10455 10461 10464 10545 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15525 15549 15552 15564 15612 15615 15654 15669 15678 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19357 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 22462 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27511 28240 28519 30876 30882 34732 36588 36657 38140 38707 38875 39331 39532 39739 39832 40021 40024 43252 TCL: Reassign waters to push at step: 76200 PRESSURE: 327200 301.313 74.4813 -123.188 204.879 13.9993 -40.9822 -295.417 -123.497 -444.463 GPRESSURE: 327200 303.063 -38.6729 -118.011 171.505 46.9154 -179.573 -243.33 -89.3434 -380.444 PRESSAVG: 327200 -55.1729 -117.612 -174.588 -147.876 -6.2114 -86.1042 -189.288 -75.0095 53.1156 GPRESSAVG: 327200 -48.5119 -129.54 -178.35 -135.827 -10.836 -87.2679 -183.813 -78.6224 58.0305 ENERGY: 327200 2682.3297 12150.3140 6359.5080 253.0993 -122146.0238 1957.7560 744.9039 0.0000 30557.7308 -67440.3821 297.5666 -67222.7077 -67235.1118 299.4288 -43.0502 -10.1551 461704.0683 -2.7562 -0.4391 PRESSURE: 327250 40.0524 -138.168 218.955 239.305 -135.637 17.0561 -225.658 -221.58 52.5796 GPRESSURE: 327250 -50.6597 -80.1813 256.955 205.388 27.5888 -33.6527 -453.222 -152.692 9.46751 PRESSAVG: 327250 -31.4681 -306.089 191.21 -44.6796 -33.4793 102.29 -164.593 -48.1609 -79.3327 GPRESSAVG: 327250 -37.8247 -290.623 182.622 -49.5554 -30.2992 98.4809 -157.58 -48.5408 -80.8142 ENERGY: 327250 2780.4906 11997.5888 6343.1902 266.6723 -122291.6315 1771.9638 727.5219 0.0000 30863.9581 -67540.2458 300.5486 -67325.8652 -67326.9142 299.4250 -14.3350 -4.5345 461138.3462 -48.0933 -49.6460 TCL: membrane dimensions at step 76300: {16.3199564556 -15.1910386866} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5743 5785 5800 5827 5836 5905 5968 6031 6061 9849 9852 9858 9918 9960 10047 10062 10095 10161 10200 10224 10275 10293 10413 10416 10479 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15267 15300 15441 15492 15582 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 25558 25804 25921 26092 30729 30867 30921 30945 32708 32792 32819 34633 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4657 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5434 5632 5803 5809 9861 9894 9906 9909 9954 10113 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15669 15678 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19177 19183 19195 19276 19291 19333 19357 19411 19531 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 24142 24907 24979 25393 25423 25456 26110 26113 26293 26497 26746 27346 27511 27598 28240 28519 30876 30882 34732 36588 36657 38140 38707 38875 39331 39532 39832 40021 43252 TCL: Reassign waters to push at step: 76300 PRESSURE: 327300 -449.648 -195.782 158.304 -38.8974 -63.5563 130.209 -42.6129 -304.586 478.5 GPRESSURE: 327300 -266.843 -226.863 184.944 -76.2992 -133.126 49.7899 -39.1895 -174.241 398.173 PRESSAVG: 327300 45.8247 -141.718 320.14 119.954 63.8395 247.662 -28.0963 -109.196 64.8105 GPRESSAVG: 327300 53.9237 -159.399 328.584 122.822 61.2775 253.166 -39.5802 -113.525 62.3912 ENERGY: 327300 2706.9202 12046.3675 6278.5322 248.0866 -122039.2493 1900.7577 711.6236 0.0000 30680.3241 -67466.6373 298.7604 -67254.0654 -67248.8715 299.7735 -11.5681 -0.5986 461897.5292 58.1582 59.1975 PRESSURE: 327350 195.93 -284.969 112.884 -462.217 -323.081 538.821 53.027 383.561 -158.891 GPRESSURE: 327350 226.969 -247.496 84.0705 -430.5 -268.644 493.358 -56.4241 203.475 -89.8675 PRESSAVG: 327350 -15.2557 11.2026 178.816 -21.3972 26.1284 158.919 56.3804 -131.136 -54.6261 GPRESSAVG: 327350 -18.9223 11.6382 174.214 -22.3207 29.0642 150.008 62.4378 -138.194 -49.783 ENERGY: 327350 2759.4741 12049.2049 6317.9273 229.1049 -122136.8824 1821.7724 719.0067 0.0000 30737.6423 -67502.7498 299.3186 -67285.4720 -67296.5820 299.4070 -95.3473 -43.8476 460791.9619 -14.5845 -13.2137 LDB: TIME 2164.44 LOAD: AVG 2.59138 MAX 2.71317 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.692312 LDB: TIME 2164.44 LOAD: AVG 2.59138 MAX 2.64166 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.692312 TCL: membrane dimensions at step 76400: {16.3049794563 -15.2074553883} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5056 5101 5218 5281 5284 5422 5533 5539 5611 5800 5827 5836 5905 5968 6031 6055 6061 9849 9852 9858 9918 9960 10047 10062 10095 10161 10200 10224 10275 10332 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 25558 25804 25921 26092 30729 30867 30921 30945 32792 32819 34633 36558 36669 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4657 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5434 5632 5803 5809 9861 9894 9906 9909 10188 10215 10248 10341 10350 10371 10383 10455 10461 10464 10563 10596 10617 10698 10722 10821 10977 11004 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15669 15678 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19090 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19633 19648 19678 19759 19771 19789 19861 19900 21421 22231 22462 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27511 27598 28240 28519 30876 30882 34732 36588 36657 38140 38707 38875 39331 39532 39832 40021 40024 43252 TCL: Reassign waters to push at step: 76400 PRESSURE: 327400 382.082 233.487 233.365 59.754 -230.41 115.522 232.115 153.812 171.183 GPRESSURE: 327400 307.623 191.233 243.234 113.284 -98.9081 138.089 234.592 205.463 227.802 PRESSAVG: 327400 -34.0049 -14.8959 107.842 -241.165 -57.8697 127.2 99.5644 21.0753 -35.356 GPRESSAVG: 327400 -34.7125 -0.520972 101.977 -259.162 -55.385 125.433 92.7359 27.1968 -32.7896 ENERGY: 327400 2702.7805 12032.0268 6357.6740 243.8191 -122300.1075 1964.9809 734.1720 0.0000 30828.5456 -67436.1086 300.2038 -67226.8621 -67204.7323 299.4528 107.6182 145.5059 461879.4565 -42.4102 -40.9624 PRESSURE: 327450 -314.032 10.1884 156.807 33.4447 -393.199 -200.706 -12.1943 176.247 -337.254 GPRESSURE: 327450 -293.999 4.10235 114.553 -10.4191 -393.071 -171.122 79.7868 218.955 -315.758 PRESSAVG: 327450 -82.6308 38.9562 151.731 -26.0759 -25.3645 -223.088 109.33 15.2846 -63.3913 GPRESSAVG: 327450 -74.9515 26.9684 150.311 -17.5366 -40.4132 -222.462 113.199 15.656 -63.4217 ENERGY: 327450 2792.6413 12036.5699 6351.6819 249.4410 -122307.5128 1858.2055 741.3720 0.0000 30794.5138 -67483.0874 299.8724 -67268.7278 -67269.1523 299.5419 -348.1617 -334.2762 461941.5556 -57.1289 -59.5955 TCL: membrane dimensions at step 76500: {16.2858629171 -15.2572725161} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5533 5539 5611 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10095 10161 10170 10200 10224 10275 10332 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22450 25804 25921 26092 30729 30867 30921 30945 32792 34633 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5632 5803 5809 9855 9861 9894 9906 9909 9954 10113 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15078 15177 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15669 15678 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19090 19147 19177 19183 19195 19246 19276 19291 19333 19357 19411 19633 19648 19678 19744 19759 19771 19789 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27511 27598 28240 28519 30876 30882 34732 36588 36657 38140 38875 39331 39532 39832 40021 40024 43252 TCL: Reassign waters to push at step: 76500 PRESSURE: 327500 40.9752 -73.4412 259.188 -104.992 692.851 -76.0276 108.926 134.279 85.6312 GPRESSURE: 327500 70.7572 32.6654 289.993 -113.542 675.185 -199.959 38.5733 319.39 154.612 PRESSAVG: 327500 -44.2056 -16.8731 235.63 13.214 -140.077 -244.002 54.4338 65.1394 -1.71239 GPRESSAVG: 327500 -46.8783 -14.421 241.361 17.8804 -135.418 -244.727 55.583 65.151 -7.57738 TIMING: 327500 CPU: 2158.32, 0.0279117/step Wall: 2158.32, 0.0279117/step, 1.35294 hours remaining, 87852 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 327500 2751.7430 11948.9601 6337.6211 248.6558 -122287.0145 1986.4731 723.2167 0.0000 30845.9614 -67444.3832 300.3734 -67232.3582 -67224.9541 299.3121 273.1525 300.1847 461947.0912 -61.9982 -63.2912 PRESSURE: 327550 14.5119 157.925 188.458 237.498 -469.955 32.1032 335.683 -140.288 -299.198 GPRESSURE: 327550 68.8489 82.2515 124.379 147.195 -408.007 55.7976 318.867 -166.253 -322.662 PRESSAVG: 327550 -22.7002 -0.660849 163.658 -9.87826 17.8828 43.4497 175.991 46.3293 -67.3759 GPRESSAVG: 327550 -26.4543 -2.43677 154.963 -2.57504 20.8946 50.6836 170.339 51.7803 -63.2272 ENERGY: 327550 2779.5599 12039.3780 6297.2424 250.1665 -122270.4685 2011.8346 718.4128 0.0000 30879.7920 -67294.0824 300.7028 -67078.9368 -67078.4939 300.3543 -251.5469 -220.6067 462327.3385 -24.0644 -22.9290 TCL: membrane dimensions at step 76600: {16.2692400412 -15.2766806816} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5485 5533 5539 5611 5740 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10095 10161 10170 10200 10275 10293 10332 10389 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22141 22450 22786 25804 25921 26092 27763 30729 30867 30921 30945 32708 32792 34633 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5632 5803 5809 9861 9894 9906 9909 9954 10188 10215 10341 10350 10383 10455 10461 10464 10560 10563 10596 10617 10698 10722 10821 10977 14913 14931 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15438 15486 15489 15522 15552 15564 15612 15615 15654 15669 15678 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19633 19648 19678 19744 19759 19771 19789 19861 19900 21421 22231 22462 24142 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 26746 27346 27511 27598 28240 28519 30876 30882 34732 36588 36657 38140 38707 38875 39331 39532 39739 39832 40021 40024 43252 TCL: Reassign waters to push at step: 76600 PRESSURE: 327600 374.474 200.602 -241.459 231.807 205.077 -32.4866 -135.498 -233.603 282.868 GPRESSURE: 327600 348.143 131.816 -302.519 137.464 363.53 -108.539 -68.9049 -118.886 213.429 PRESSAVG: 327600 130.141 64.6466 44.695 140.009 -1.35084 -76.0019 159.2 -320.296 -81.3026 GPRESSAVG: 327600 126.31 56.9173 58.6161 128.852 -1.84329 -79.3843 159.678 -326.168 -81.7017 ENERGY: 327600 2735.0049 12192.3403 6336.4569 241.9367 -122376.8061 2183.3291 720.8038 0.0000 30715.8859 -67251.0486 299.1067 -67033.4583 -67040.0849 300.3516 287.4731 308.3676 462199.8586 15.8292 14.2552 PRESSURE: 327650 -277.506 85.201 95.2593 -10.1882 312.259 -71.7858 58.4864 -79.9571 -383.444 GPRESSURE: 327650 -303.968 62.2719 -27.5014 62.6054 330.349 -131.948 0.00771697 -38.5336 -306.599 PRESSAVG: 327650 11.9718 83.2084 -253.774 44.6503 -14.4253 -111.648 -231.906 -216.046 79.8464 GPRESSAVG: 327650 13.3141 90.7337 -257.115 45.7853 -15.496 -104.85 -226.326 -219.684 78.0781 ENERGY: 327650 2762.7231 12218.3329 6333.1404 251.1529 -122333.6479 2066.1895 748.1333 0.0000 30769.3072 -67184.6686 299.6269 -66965.2423 -66975.7763 301.3432 -116.2300 -93.4059 462098.6653 25.7976 25.2987 TCL: membrane dimensions at step 76700: {16.2633140713 -15.2798176367} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4840 4888 4900 4915 5056 5218 5281 5284 5422 5485 5533 5539 5611 5800 5827 5836 5905 5968 6031 6061 9849 9852 9858 9918 9960 10035 10047 10062 10095 10161 10170 10200 10224 10275 10293 10332 10413 10416 10479 10671 10740 10779 10797 14871 14880 14889 14925 14928 14967 15030 15036 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 16245 18949 18952 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 25804 25921 27763 30729 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4657 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9861 9894 9906 9909 9936 9954 10188 10215 10341 10350 10383 10455 10461 10464 10509 10560 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19633 19648 19678 19744 19759 19771 19789 19861 19900 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 26746 27346 27598 28240 28519 30876 30882 34690 34732 36588 36657 38140 38707 38875 39331 39532 39739 39832 40021 40024 43252 TCL: Reassign waters to push at step: 76700 PRESSURE: 327700 -277.84 38.3953 260.919 -204.977 -405.428 -368.711 -16.1324 -117.821 -778.272 GPRESSURE: 327700 -331.195 50.055 214.311 -240.828 -382.91 -326.95 -123.469 -56.9746 -706.416 PRESSAVG: 327700 -98.781 275.95 -18.2115 59.9434 11.1563 -200.253 -173.995 -34.4834 69.8973 GPRESSAVG: 327700 -87.9262 276.763 -14.4241 57.4867 8.21941 -204.759 -184.642 -30.879 63.2599 ENERGY: 327700 2749.6333 12058.0802 6395.0413 255.8341 -121992.9903 1576.8505 712.4493 0.0000 30956.5251 -67288.5765 301.4500 -67071.7001 -67068.9552 301.3808 -487.1797 -473.5071 462443.4699 -5.9091 -5.4823 PRESSURE: 327750 252.232 -47.6121 -51.4808 -374.01 -501.536 -51.5111 -157.974 -51.6031 -91.7793 GPRESSURE: 327750 253.571 42.5332 -83.6551 -287.528 -614.015 41.3551 69.489 71.2656 44.1634 PRESSAVG: 327750 -106.298 172.594 167.975 -173.662 6.1656 -77.5582 -72.4653 98.889 -61.6814 GPRESSAVG: 327750 -113.235 160.608 168.421 -152.448 6.2196 -68.9372 -65.0237 112.943 -52.1898 ENERGY: 327750 2729.4165 12056.6891 6378.5869 264.8995 -122352.1811 1932.7284 722.6846 0.0000 30930.6670 -67336.5091 301.1982 -67122.9203 -67109.9919 301.2709 -113.6945 -105.4268 461712.8566 -53.9381 -53.0685 TCL: membrane dimensions at step 76800: {16.255945249 -15.2594292523} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5218 5281 5284 5422 5533 5539 5611 5785 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10095 10161 10170 10200 10224 10275 10332 10389 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15036 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15780 15804 18949 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 25558 25804 25921 27763 30729 30834 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4657 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9861 9894 9906 9909 9936 10113 10188 10215 10341 10350 10371 10383 10455 10461 10464 10509 10545 10560 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15909 15984 16032 16068 16074 16077 16083 19021 19030 19060 19090 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19633 19678 19744 19759 19771 19789 19861 19900 21421 22231 24142 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 26746 27346 28240 28519 30876 30882 36588 36657 38140 38707 38833 38875 39331 39532 39946 40021 40024 43252 TCL: Reassign waters to push at step: 76800 PRESSURE: 327800 -448.894 -316.278 147.799 -61.0966 -88.0941 193.389 145.943 80.5665 366.745 GPRESSURE: 327800 -316.624 -264.151 100.544 -51.6737 -36.3154 44.7846 93.9695 11.9907 270.946 PRESSAVG: 327800 17.0175 -73.9048 8.67727 -78.9763 -45.0163 139.66 0.569826 -7.4406 36.7825 GPRESSAVG: 327800 32.1308 -68.3149 9.93286 -94.4709 -41.8681 131.707 -5.49584 -5.15465 23.1825 ENERGY: 327800 2783.2573 11953.8326 6352.7884 239.5418 -121958.9789 1870.8437 706.0456 0.0000 30818.3783 -67234.2913 300.1048 -67019.6966 -67014.2757 299.9033 -56.7476 -27.3311 461268.3235 2.9279 4.4817 PRESSURE: 327850 55.8648 -425.708 33.6749 -226.997 343.673 -306.958 121.541 -126.509 3.53442 GPRESSURE: 327850 27.9932 -425.475 20.7846 -146.334 393.718 -317.512 150.043 -139.126 92.7576 PRESSAVG: 327850 30.2415 -298.39 50.3456 -11.4769 8.50287 10.8831 147.924 35.8606 -93.8221 GPRESSAVG: 327850 24.0633 -296.062 45.5458 3.12581 9.1642 14.1911 153.27 30.3766 -90.9356 ENERGY: 327850 2771.4004 12013.5890 6300.0115 273.4259 -122084.3167 1950.4311 719.5356 0.0000 30953.3562 -67102.5670 301.4191 -66883.5190 -66896.2214 301.5026 134.3574 171.4895 461318.9524 -18.3592 -19.2360 TCL: membrane dimensions at step 76900: {16.3264140729 -15.1968777335} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4840 4888 4900 4915 5281 5284 5422 5485 5503 5533 5539 5611 5785 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10095 10161 10170 10200 10224 10275 10389 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15780 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 25558 25804 25921 27763 30729 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4657 4681 4777 4819 4855 4897 4909 4921 4960 4966 5053 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9861 9906 9909 9954 10113 10188 10215 10341 10350 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10977 11004 14913 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15612 15615 15654 15678 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19090 19177 19183 19246 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 27598 28240 28519 30876 30882 34690 36588 36657 38140 38707 38833 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 76900 PRESSURE: 327900 -219.041 72.7286 -94.5607 116.669 -17.9924 -406.11 101.169 -406.851 567.768 GPRESSURE: 327900 -190.737 36.4706 47.8682 -52.8631 39.6409 -241.34 -2.43639 -442.241 589.97 PRESSAVG: 327900 -54.3596 -49.4695 -15.0671 39.8646 25.3103 -128.276 128.782 15.8759 -112.777 GPRESSAVG: 327900 -49.3959 -50.0114 -14.3927 28.1514 21.0883 -116.81 128.613 11.2963 -112.692 ENERGY: 327900 2694.9227 11983.5652 6350.6186 260.5176 -121951.5497 1880.0954 747.3662 0.0000 30969.5766 -67064.8874 301.5771 -66853.3165 -66837.8947 300.8368 110.2449 146.2912 461075.6515 -47.2753 -47.0000 PRESSURE: 327950 -187.398 -72.675 -154.229 42.5404 -449.225 263.668 73.2413 -57.4736 437.701 GPRESSURE: 327950 -114.744 -126.491 -191.116 106.228 -458.662 182.754 246.583 -125.722 483.283 PRESSAVG: 327950 16.4971 4.62628 -121.521 85.4189 -49.3821 96.4253 76.4062 -99.3247 -17.7865 GPRESSAVG: 327950 8.10475 10.7447 -119.722 94.5884 -45.1282 83.8104 62.4915 -92.8734 -13.2571 ENERGY: 327950 2777.2605 11910.5762 6358.6786 237.5653 -121962.0715 1823.7684 715.2541 0.0000 31074.6100 -67064.3585 302.5999 -66853.0828 -66836.5136 301.7368 -66.3069 -30.0411 461569.6396 -16.8905 -16.7602 TCL: membrane dimensions at step 77000: {16.2722578256 -15.2555529464} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4840 4888 4900 4915 5101 5281 5284 5422 5485 5503 5533 5539 5611 5785 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10095 10161 10170 10275 10389 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15555 15582 15633 15780 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 25558 25804 25921 27763 30729 30867 30921 30945 32792 32819 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4657 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5632 5803 5809 9861 9906 9909 9954 10113 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10563 10584 10596 10617 10698 10722 10977 11004 14913 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15438 15486 15522 15549 15552 15564 15612 15615 15654 15678 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19090 19147 19177 19183 19246 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24907 24979 25393 25423 25456 26110 26113 26293 26497 26746 27346 28240 28519 30876 30882 34690 34732 36588 36657 38140 38707 38833 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 77000 WRITING COORDINATES TO DCD FILE AT STEP 328000 WRITING COORDINATES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 328000 61.305 -91.3241 91.7981 -68.1784 -34.8636 541.93 213.016 84.196 83.4261 GPRESSURE: 328000 160.398 -379.119 108.197 -102.651 -35.5542 623.243 190.568 -102.978 89.108 PRESSAVG: 328000 -28.5502 -90.5848 -75.3602 -43.5824 6.30198 326.347 106.901 -106.285 -4.07077 GPRESSAVG: 328000 -26.892 -93.0102 -88.4065 -42.9779 10.583 333.169 124.01 -119.164 -7.46724 TIMING: 328000 CPU: 2172.3, 0.027974/step Wall: 2172.3, 0.027974/step, 1.35207 hours remaining, 88092 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 328000 2753.6959 12074.4013 6393.3421 254.3459 -122031.4893 1929.5515 729.0259 0.0000 30807.9041 -67089.2225 300.0028 -66875.8295 -66867.5002 301.2373 36.6225 71.3172 461596.7106 -8.7730 -7.9254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 328000 PRESSURE: 328050 70.8882 -4.56364 170.54 -135.211 -38.7422 106.52 -56.9543 -120.74 220.228 GPRESSURE: 328050 127.161 -36.2508 98.3586 -307.604 -97.2822 37.2697 -81.3322 -85.2238 265.162 PRESSAVG: 328050 -12.7426 -188.091 26.5389 -239.395 -40.5747 307.11 -38.8835 -83.0658 6.17193 GPRESSAVG: 328050 -6.83876 -198.948 29.9355 -243.81 -45.5571 311.803 -51.9978 -77.5247 1.70353 ENERGY: 328050 2759.5631 12043.1058 6370.2871 262.2978 -122196.8083 1963.3067 718.6647 0.0000 30921.3077 -67158.2754 301.1071 -66939.4459 -66951.2961 300.1756 84.1246 98.3470 461033.9308 -15.7151 -16.8974 TCL: membrane dimensions at step 77100: {16.2747283427 -15.2522221067} TCL: Waters to push Up: 4453 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5281 5284 5422 5485 5503 5533 5539 5611 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10095 10161 10170 10200 10224 10275 10413 10416 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15036 15054 15060 15120 15132 15165 15225 15267 15300 15441 15462 15492 15555 15582 15633 15780 15804 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 25558 25804 25921 26092 27763 30729 30834 30867 30921 30945 32708 32792 34633 34744 36558 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4657 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5434 5632 5803 5809 9855 9861 9894 9906 9909 10113 10188 10215 10341 10350 10371 10383 10455 10461 10464 10509 10545 10560 10563 10584 10596 10617 10698 10722 10821 10977 14913 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15612 15615 15678 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19633 19678 19771 19789 19861 19900 21421 22231 24142 24907 24979 25393 25423 25456 26110 26113 26293 26497 26746 27346 28240 28519 30876 30882 34690 34732 36588 36657 37606 38140 38707 38833 38875 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 77100 PRESSURE: 328100 414.844 -62.0082 195.19 -299.21 -35.9214 -353.785 -174.808 27.1609 142.824 GPRESSURE: 328100 272.546 47.8225 175.566 -116.03 84.7526 -381.657 -31.1352 5.72907 251.304 PRESSAVG: 328100 -69.4614 -3.16767 283.694 -214.93 -49.9443 -29.4042 -82.5319 69.7577 18.0274 GPRESSAVG: 328100 -76.4801 10.4441 283.225 -219.714 -50.2905 -33.748 -74.5958 71.9338 21.4039 ENERGY: 328100 2771.9063 12135.0439 6386.0474 259.6342 -122049.2244 1864.4477 712.8286 0.0000 30901.9630 -67017.3534 300.9187 -66798.6228 -66811.4916 301.5380 173.9157 202.8675 460944.6091 -33.7928 -35.1222 PRESSURE: 328150 569.938 -161.176 78.0738 -167.363 329.516 -424.93 86.372 293.153 412.804 GPRESSURE: 328150 649.177 -154.213 49.0083 -286.434 369.315 -296.559 53.647 337.153 371.076 PRESSAVG: 328150 27.0181 -30.6667 259.181 -173.146 43.6251 -393.14 100.82 193.867 -6.58328 GPRESSAVG: 328150 29.342 -25.7689 257.069 -172.609 50.4475 -396.868 97.774 195.879 -21.2992 ENERGY: 328150 2773.0468 12038.6179 6430.3883 259.1203 -122390.5493 2141.1575 726.5921 0.0000 31052.4669 -66969.1596 302.3843 -66757.0263 -66742.6665 301.9765 437.4192 463.1891 460452.4606 21.3533 19.4968 TCL: membrane dimensions at step 77200: {16.259697305 -15.2492867328} TCL: Waters to push Up: 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5281 5284 5422 5485 5533 5539 5611 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10200 10224 10275 10389 10413 10416 10479 10671 10779 10797 14871 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15780 15804 16245 18952 18979 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 22141 22786 25558 25804 25921 26092 27763 30729 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5425 5434 5632 5803 5809 9855 9861 9894 9906 9909 9954 10113 10188 10215 10350 10371 10383 10455 10461 10464 10560 10563 10584 10596 10617 10698 10722 10818 10977 11004 14913 14949 14955 15039 15066 15177 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15612 15615 15678 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24403 24907 24979 25393 25423 25456 26110 26293 26497 27346 28240 28519 30876 30882 36588 36657 37606 38140 38707 38833 38875 39331 39532 39739 39832 40021 43252 TCL: Reassign waters to push at step: 77200 PRESSURE: 328200 291.266 -196.709 -428.621 -65.8283 -39.0286 -236.736 -188.523 148.89 -392.716 GPRESSURE: 328200 269.054 -84.562 -397.173 -93.5346 -65.2294 -300.39 -186.663 72.1785 -266.89 PRESSAVG: 328200 102.325 -122.383 -161.97 -53.4354 34.9778 -406.494 -10.5903 230.805 -6.73424 GPRESSAVG: 328200 99.7781 -131.332 -155.581 -47.204 32.0548 -402.823 -14.7192 221.983 0.945441 ENERGY: 328200 2766.3498 12028.3221 6343.4728 281.2931 -122408.7204 2156.0357 743.0367 0.0000 30972.7510 -67117.4591 301.6080 -66902.0036 -66901.5000 301.5913 -46.8262 -21.0220 460629.7910 43.5227 44.2594 PRESSURE: 328250 -169.734 110.817 -300.22 239.228 31.9094 645.994 -91.3781 293.31 41.9333 GPRESSURE: 328250 -246.671 328.637 -171.79 171.378 94.8092 466.422 -134.607 395.356 101.561 PRESSAVG: 328250 20.3385 -120.022 -338.665 14.4028 -0.680209 50.5297 -98.4161 -2.29021 80.6511 GPRESSAVG: 328250 12.1298 -122.239 -338.665 11.8172 8.45172 46.7977 -97.3718 -0.890945 88.385 ENERGY: 328250 2779.3499 12046.3475 6410.9309 260.0641 -122069.9980 1852.0465 729.2667 0.0000 30854.8285 -67137.1639 300.4597 -66918.5773 -66929.9606 301.0701 -31.9639 -16.7669 461456.2412 33.4364 36.3222 TCL: membrane dimensions at step 77300: {16.3048260184 -15.193143373} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5281 5284 5422 5485 5503 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10125 10161 10200 10275 10293 10413 10416 10479 10575 10671 10740 10797 14871 14880 14889 14925 14928 14967 14982 15030 15054 15060 15120 15132 15165 15225 15267 15300 15345 15441 15582 15633 15780 15804 18952 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 25804 25921 27763 30729 30834 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4657 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5425 5632 5803 5809 9855 9861 9906 9909 9954 10071 10113 10188 10215 10341 10350 10383 10455 10461 10464 10545 10560 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15057 15066 15186 15249 15288 15357 15396 15420 15486 15522 15525 15549 15552 15564 15612 15615 15678 15825 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19090 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24907 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 28519 30876 30882 34732 36588 36657 37606 38140 38707 38833 38875 39331 39532 39832 40021 43252 TCL: Reassign waters to push at step: 77300 PRESSURE: 328300 -175.125 -40.6049 163.685 -249.12 -422.182 -326.689 86.94 -559.889 -165.806 GPRESSURE: 328300 -105.389 -88.0413 223.492 -297.66 -348.818 -352.444 230.107 -468.186 -226.121 PRESSAVG: 328300 25.0068 51.1344 -164.206 25.7084 13.5374 32.8454 -134.833 -314.555 85.0419 GPRESSAVG: 328300 29.0716 58.1049 -175.353 13.2331 18.635 36.4627 -136.309 -313.819 77.5333 ENERGY: 328300 2789.1319 12034.1954 6322.4105 261.2044 -122033.9695 1915.2380 721.8387 0.0000 31009.7188 -66980.2317 301.9680 -66764.6785 -66765.6066 301.5443 -254.3712 -226.7761 461315.3950 41.1953 41.7466 PRESSURE: 328350 497.696 -90.5176 345.955 -301.577 -226.013 -33.8227 193.747 -69.884 -377.826 GPRESSURE: 328350 399.069 -5.05081 305.717 -348.457 -61.1985 30.9078 208.002 -163.016 -368.744 PRESSAVG: 328350 82.7836 -14.1948 56.3598 -265.502 -25.5957 -122.749 -64.031 -305.867 1.52079 GPRESSAVG: 328350 72.8384 -20.897 63.7029 -255.715 -24.3686 -122.55 -65.3367 -300.494 4.69123 ENERGY: 328350 2790.0878 12074.9871 6371.9208 250.4353 -121728.0528 1538.8693 719.8958 0.0000 30985.7900 -66996.0668 301.7350 -66780.3761 -66778.7910 302.0487 -35.3807 -10.2911 461831.0008 19.5696 17.7204 TCL: membrane dimensions at step 77400: {16.2508209681 -15.2051251028} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5281 5284 5422 5470 5485 5533 5539 5611 5740 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10035 10047 10062 10077 10095 10125 10161 10170 10200 10275 10389 10413 10416 10479 10575 10671 10740 10797 14871 14880 14889 14925 14928 14967 14982 15030 15054 15060 15120 15132 15165 15225 15267 15300 15345 15441 15582 15633 15780 15804 18949 18952 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 25804 25921 27763 30729 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5425 5434 5632 5803 5809 9855 9861 9906 9909 9936 10071 10113 10188 10215 10341 10350 10371 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14949 14955 15039 15066 15186 15249 15288 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19090 19147 19177 19183 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19861 19900 21421 22231 22462 24142 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34732 36588 36657 37606 38140 38707 38833 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 77400 PRESSURE: 328400 594.483 -215.024 81.4223 -153.402 -143.24 -65.0247 -80.4617 541.514 -164.284 GPRESSURE: 328400 619.822 -95.1908 -24.0812 -161.952 -200.723 -48.168 -22.0332 532.769 -79.203 PRESSAVG: 328400 0.579021 -9.97793 300.107 -92.7234 -92.5312 -103.613 145.223 179.153 -18.9321 GPRESSAVG: 328400 10.5567 -9.2389 290.61 -100.485 -91.7683 -110.48 145.032 178.591 -24.0414 ENERGY: 328400 2792.5211 12138.9878 6301.2758 253.4453 -122002.5455 1990.8144 720.5384 0.0000 30778.8697 -67026.0930 299.7200 -66805.5180 -66821.9351 301.0619 95.6531 113.2987 461383.7551 -36.9614 -35.0843 PRESSURE: 328450 172.544 -265.617 86.2941 30.236 403.45 296.42 -102.854 679.563 77.5692 GPRESSURE: 328450 212.393 -228.684 208.553 -12.169 359.31 299.566 32.0499 530.233 166.249 PRESSAVG: 328450 -23.7569 -306.716 72.2551 -110.159 -23.1508 -120.076 -118.443 435.008 77.6305 GPRESSAVG: 328450 -23.6292 -299.272 62.6693 -102.731 -24.9658 -126.675 -110.481 433.102 79.7299 ENERGY: 328450 2743.5198 11964.2861 6315.7965 244.5149 -122244.8326 2008.4688 731.6414 0.0000 31071.6433 -67164.9618 302.5710 -66949.3227 -66945.3991 301.6475 217.8544 245.9841 461674.4622 10.2409 10.3783 TCL: membrane dimensions at step 77500: {16.2528469609 -15.1804531757} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5281 5284 5422 5470 5485 5503 5533 5539 5611 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10200 10275 10293 10413 10416 10479 10575 10671 10740 10797 14871 14874 14880 14889 14925 14928 14967 14982 15030 15036 15054 15060 15120 15132 15165 15225 15267 15300 15441 15582 15633 15780 15804 18949 18979 18991 19015 19117 19126 19132 19270 19300 19390 19711 20056 20071 20485 21124 22786 25558 25804 25921 27763 30834 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4807 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5434 5632 5803 5809 9855 9861 9906 9909 9954 10113 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15186 15249 15288 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15909 15984 16032 16068 16074 16077 16083 19021 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24907 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 36588 36657 37606 38140 38707 38833 38875 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 77500 PRESSURE: 328500 -476.002 -369.404 -40.1775 -91.5192 -189.919 -211.058 -250.59 -239.39 -319.654 GPRESSURE: 328500 -371.792 -488.601 11.6426 -47.9492 -120.291 -120.254 -232.258 -69.8573 -395.505 PRESSAVG: 328500 10.7751 -368.052 211.163 -19.743 -1.96855 17.8458 12.5239 157.196 -36.6623 GPRESSAVG: 328500 6.87314 -369.457 223.82 -21.3488 6.21489 21.0539 17.0882 150.533 -40.686 TIMING: 328500 CPU: 2186.31, 0.028009/step Wall: 2186.31, 0.028009/step, 1.34988 hours remaining, 87821 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 328500 2798.7218 12028.9074 6373.4472 259.3733 -121889.7114 1578.1049 736.7128 0.0000 30870.4791 -67243.9648 300.6121 -67033.4353 -67013.8066 300.4070 -328.5247 -295.8626 462101.2777 -9.2853 -9.1993 PRESSURE: 328550 137.758 -321.775 219.794 -142.026 384.148 -213.772 244.066 -460.737 226.512 GPRESSURE: 328550 197.051 -492.208 150.52 44.4268 329.663 -171.996 228.903 -394.167 205.933 PRESSAVG: 328550 18.4711 -306.263 197.266 -59.585 -64.868 44.5209 83.6424 -97.6708 -88.5693 GPRESSAVG: 328550 17.8448 -301.139 192.087 -60.5673 -63.2697 50.1911 72.25 -88.4872 -92.9813 ENERGY: 328550 2730.3654 11958.2864 6302.2924 244.5072 -122323.8147 2036.0250 712.0592 0.0000 31157.3011 -67182.9780 303.4051 -66969.0817 -66965.0723 300.7581 249.4729 244.2158 461135.9838 -44.9887 -46.1354 TCL: membrane dimensions at step 77600: {16.2672806452 -15.1658715639} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5101 5281 5284 5422 5470 5485 5533 5539 5611 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10035 10047 10062 10095 10161 10170 10200 10275 10293 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15054 15060 15120 15132 15165 15267 15300 15441 15492 15582 15633 15780 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25921 26092 27763 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4966 5002 5140 5200 5224 5323 5425 5632 5803 5809 9855 9861 9906 9909 9954 10188 10215 10341 10350 10383 10455 10461 10464 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15057 15066 15177 15186 15249 15288 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19090 19147 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19861 19900 21421 22231 24142 24907 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 36588 36657 37606 38140 38707 38833 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 77600 PRESSURE: 328600 42.1557 400.948 -116.915 289.276 313.493 75.1652 53.4811 111.762 -340.237 GPRESSURE: 328600 83.9944 393.473 -210.288 221.683 401.539 -133.944 -4.78378 22.0937 -358.432 PRESSAVG: 328600 19.5231 -32.7925 -83.7451 34.4534 45.3974 122.649 16.2568 -10.9534 -7.37571 GPRESSAVG: 328600 25.6327 -30.8125 -78.9535 23.7252 37.9793 118.389 6.71612 -10.8738 -10.4577 ENERGY: 328600 2755.3365 12041.9905 6309.4647 247.4415 -122013.1217 1865.2763 742.4715 0.0000 30782.9028 -67268.2379 299.7593 -67053.7799 -67048.5038 300.8814 5.1372 42.3671 461626.8531 19.1816 17.7181 PRESSURE: 328650 -416.344 144.725 -391.248 86.9903 -459.921 -383.583 -207.445 -115.406 -391.677 GPRESSURE: 328650 -427.264 122.766 -432.583 91.0122 -270.784 -425.611 -137.961 -66.1125 -450.583 PRESSAVG: 328650 -24.2522 133.439 -160.183 28.0281 -28.5976 -136.136 22.8006 18.6237 17.615 GPRESSAVG: 328650 -28.9628 131.824 -160.523 32.9757 -13.6116 -132.471 25.2079 19.5322 10.3451 ENERGY: 328650 2712.2303 12062.7191 6271.1068 248.0824 -121929.5637 1633.2692 723.1035 0.0000 30778.5687 -67500.4836 299.7171 -67281.5273 -67294.4190 300.0517 -422.6474 -382.8768 461510.2468 -11.7449 -10.7431 TCL: membrane dimensions at step 77700: {16.2599264649 -15.1694557917} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5101 5281 5284 5422 5470 5485 5533 5539 5611 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10035 10047 10062 10095 10161 10170 10200 10275 10293 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 16086 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25921 27763 30867 30921 30945 32708 32792 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5632 5803 5809 9855 9861 9906 9909 9954 10113 10188 10215 10341 10350 10383 10455 10461 10464 10563 10584 10590 10596 10617 10698 10722 10821 10977 14913 14949 14955 15039 15066 15177 15186 15249 15288 15396 15420 15438 15486 15489 15522 15552 15564 15612 15615 15654 15678 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19090 19147 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19633 19678 19771 19861 19900 21421 22231 22462 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34690 36588 36657 37606 38140 38707 38833 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 77700 PRESSURE: 328700 501.617 38.7975 -129.055 17.9928 58.7232 -60.1136 -172.481 -188.613 112.055 GPRESSURE: 328700 620.977 -126.898 -72.4292 23.0095 -98.9816 -39.9099 -268.531 -107.497 191.478 PRESSAVG: 328700 17.8035 61.3469 -272.867 32.6792 49.2774 -109.956 -162.942 -37.5139 2.35034 GPRESSAVG: 328700 24.4154 61.2453 -278.309 32.3145 35.665 -111.521 -155.9 -29.7493 6.69836 ENERGY: 328700 2806.1448 11858.8811 6378.8602 245.8237 -122296.8364 1837.0448 725.1018 0.0000 30848.1468 -67596.8333 300.3946 -67386.9906 -67369.3219 299.4681 224.1316 237.8245 460005.3644 23.1438 22.2596 PRESSURE: 328750 72.669 -285.092 -73.4518 -207.031 -445.294 211.981 -113.609 -127.689 -438.63 GPRESSURE: 328750 47.6326 -204.77 -77.6651 -188.566 -381.819 187.346 -111.569 -248.918 -442.867 PRESSAVG: 328750 53.6598 -171.177 -145.782 -160.085 -20.5337 64.2593 -202.175 -152.56 -7.50746 GPRESSAVG: 328750 54.4719 -170.815 -140.59 -161.643 -19.0104 63.3641 -213.983 -158.118 -8.87916 ENERGY: 328750 2735.3312 11932.1997 6297.0178 255.6234 -122189.0224 1832.7243 741.7539 0.0000 30780.3553 -67614.0167 299.7345 -67401.5666 -67394.8119 299.7083 -270.4181 -259.0179 460815.6412 8.5395 8.8608 TCL: membrane dimensions at step 77800: {16.2667978753 -15.1806682858} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5056 5101 5281 5284 5422 5470 5485 5533 5539 5611 5740 5743 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10200 10224 10275 10293 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15036 15054 15060 15120 15132 15165 15225 15267 15300 15441 15462 15492 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25921 27763 30867 30921 30945 32708 32792 34633 34744 36558 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5632 5803 5809 9855 9861 9906 9909 9954 10113 10188 10215 10341 10350 10383 10455 10461 10464 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15177 15186 15249 15288 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34690 36588 36657 37606 38140 38707 38833 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 77800 PRESSURE: 328800 -60.6374 -308.774 -49.0484 -390.307 375.366 47.5223 -208.549 -251.664 273.384 GPRESSURE: 328800 -65.1099 -258.071 -66.4855 -347.389 547.252 -85.3726 -206.757 -263.797 177.699 PRESSAVG: 328800 -44.7609 -227.281 146.327 -180.359 110.118 38.892 -23.1494 -345.488 -54.3532 GPRESSAVG: 328800 -44.3196 -219.371 145.687 -177.757 114.575 43.0278 -8.3064 -354.021 -56.7005 ENERGY: 328800 2676.8714 11993.4470 6312.0942 236.7447 -122358.9396 2127.4069 723.0519 0.0000 30835.3406 -67453.9829 300.2699 -67238.7891 -67241.5600 299.3733 196.0376 219.9468 460285.2395 3.6681 4.5182 PRESSURE: 328850 159.851 -342.455 -230.505 -532.964 -49.9429 -41.4888 -103.678 4.71722 171.66 GPRESSURE: 328850 127.89 -286.821 -127.808 -387.699 -124.597 -20.752 -19.2658 16.5725 304.66 PRESSAVG: 328850 34.3144 29.7803 -140.813 -140.115 -66.0277 -166.201 -161.151 -243.035 50.9725 GPRESSAVG: 328850 36.7316 35.4439 -138.749 -146.494 -73.6584 -162.919 -164.138 -234.954 58.9088 ENERGY: 328850 2754.4875 12011.7796 6330.6729 244.4640 -122219.7190 1998.5931 717.3765 0.0000 30865.7801 -67296.5655 300.5663 -67085.1966 -67070.9843 300.8619 93.8560 102.6511 460567.7407 6.4197 7.3273 TCL: membrane dimensions at step 77900: {16.2397640921 -15.1658522052} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5056 5281 5284 5422 5470 5485 5533 5539 5611 5737 5743 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10035 10047 10062 10095 10161 10275 10293 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 16110 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25921 26092 27763 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4777 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5632 5803 5809 9855 9906 9909 10188 10215 10341 10350 10383 10455 10461 10464 10560 10563 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14955 15039 15066 15177 15186 15249 15288 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15678 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19357 19411 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34690 36588 36657 38140 38707 38833 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 77900 PRESSURE: 328900 334.509 322.775 585.901 152.692 368.025 129.494 590.311 217.345 217.544 GPRESSURE: 328900 297.959 361.738 520.492 252.116 302.213 154.303 357.151 161.568 341.841 PRESSAVG: 328900 56.2937 192.253 66.1705 -9.81499 5.09052 -41.2445 107.529 57.2413 16.0674 GPRESSAVG: 328900 53.2373 179.239 65.4332 6.49195 -2.03371 -30.0158 102.937 59.1555 18.943 ENERGY: 328900 2817.2902 12093.8959 6347.9128 261.9925 -122265.7840 1941.6700 701.9033 0.0000 30772.4494 -67328.6698 299.6575 -67111.2524 -67116.6769 300.7757 306.6929 314.0044 460083.7500 25.8172 23.3822 PRESSURE: 328950 -50.7214 154.768 500.225 63.9489 -479.839 255.36 241.678 389.323 -168.709 GPRESSURE: 328950 29.8765 -18.3254 450.369 86.4922 -440.64 149.584 297.814 314.534 -283.062 PRESSAVG: 328950 -81.4112 107.438 200.056 -23.9744 37.9353 81.9244 108.584 221.984 -121.358 GPRESSAVG: 328950 -76.8481 112.815 192.39 -24.0631 47.4843 70.0343 114.724 222.013 -133.726 ENERGY: 328950 2772.8206 12023.0020 6304.9137 256.7904 -122069.5896 1829.4142 718.0294 0.0000 30781.7571 -67382.8622 299.7481 -67165.9689 -67169.6925 300.4330 -233.0896 -231.2750 460925.7344 -54.9445 -54.3632 TCL: membrane dimensions at step 78000: {16.2633010283 -15.2332185386} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5281 5284 5422 5485 5533 5539 5611 5737 5740 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10035 10047 10062 10077 10095 10161 10170 10275 10293 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 15828 18949 18979 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25921 27763 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4855 4897 4909 4921 4960 4966 4969 5068 5140 5200 5224 5323 5434 5632 5803 5809 9855 9894 9906 9909 10188 10215 10341 10350 10353 10371 10383 10455 10461 10464 10563 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15057 15066 15078 15177 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15669 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19276 19291 19333 19357 19411 19633 19678 19771 19789 19813 19861 19900 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34732 36588 36657 38140 38707 38833 38875 39112 39331 39532 40021 43252 TCL: Reassign waters to push at step: 78000 PRESSURE: 329000 3.41764 -48.2359 121.111 160.445 -165.854 1.59753 -463.088 -146.776 -322.206 GPRESSURE: 329000 85.5516 89.0164 124.072 313.373 -146.676 -20.7483 -456.725 -61.7253 -305.08 PRESSAVG: 329000 152.644 -12.4562 328.838 50.5421 -29.1701 35.5927 -111.378 26.5641 74.7778 GPRESSAVG: 329000 158.613 -15.1765 329.589 51.6597 -34.9048 52.3302 -109.903 22.4217 77.363 TIMING: 329000 CPU: 2200.36, 0.0281072/step Wall: 2200.36, 0.0281072/step, 1.35071 hours remaining, 87968 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 329000 2799.7843 12050.3185 6303.1475 260.3048 -122053.0994 1660.0911 728.8287 0.0000 30955.1641 -67295.4604 301.4368 -67077.8204 -67085.4373 300.3923 -161.5473 -122.0681 460179.1145 66.0840 67.0238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 329000 WRITING COORDINATES TO DCD FILE AT STEP 329000 WRITING COORDINATES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 329050 500.647 -151.571 74.8522 88.6755 -166.143 9.83736 -170.973 -132.028 109.177 GPRESSURE: 329050 553.454 -78.5536 89.0769 71.9727 -190.044 57.5638 -258.771 -150.852 138.917 PRESSAVG: 329050 26.9023 -59.0163 107.933 196.687 -8.46468 326.432 -329.921 141.242 20.878 GPRESSAVG: 329050 13.3388 -60.3353 115.033 192.001 -5.76099 320.391 -338.541 146.956 24.2751 ENERGY: 329050 2750.6971 12072.6883 6308.3778 261.8521 -122140.5042 1779.7404 709.3904 0.0000 30808.8926 -67448.8656 300.0124 -67232.3723 -67236.6270 300.5542 147.8938 167.4425 459960.3235 13.1052 10.6176 TCL: membrane dimensions at step 78100: {16.3166646134 -15.2748322843} TCL: Waters to push Up: 4435 4453 4465 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5056 5281 5284 5422 5485 5533 5539 5611 5737 5740 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10035 10047 10062 10077 10095 10161 10170 10200 10275 10293 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15030 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25921 27763 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5434 5632 5803 5809 9855 9894 9906 9909 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15057 15066 15078 15186 15249 15288 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15654 15669 15678 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19195 19276 19291 19333 19357 19411 19531 19546 19633 19678 19771 19789 19861 19900 21421 22231 24142 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34690 34726 36588 36657 37705 38140 38707 38875 39112 39331 39532 40021 43252 TCL: Reassign waters to push at step: 78100 PRESSURE: 329100 -201.02 123.57 -188.296 59.1561 -421.754 -782.076 -188.624 -358.014 471.465 GPRESSURE: 329100 -117.332 133.306 -292.36 197.118 -345.347 -629.045 -235.435 -322.479 385.22 PRESSAVG: 329100 -63.0219 -0.721371 -14.035 78.4358 54.3418 -174.771 -100.169 -60.0397 -73.2604 GPRESSAVG: 329100 -62.8436 -3.4741 -22.5011 82.6542 43.1526 -176.837 -101.82 -74.4861 -70.0788 ENERGY: 329100 2721.6896 11942.0872 6309.4044 262.0833 -122081.5211 1825.7810 709.9626 0.0000 30725.8809 -67584.6322 299.2040 -67370.9042 -67363.4964 299.1877 -50.4365 -25.8197 460306.0354 -27.3135 -29.9233 PRESSURE: 329150 151.171 133.217 -328.703 -203.941 12.519 -359.845 -289.297 40.8856 -234.882 GPRESSURE: 329150 108.024 121.287 -240.795 -98.5978 74.6633 -384.971 -242.28 87.4779 -190.571 PRESSAVG: 329150 28.748 -13.8227 -250.384 -272.863 -31.6464 -566.914 -203.441 -101.402 -11.3709 GPRESSAVG: 329150 22.8422 -13.3624 -248.284 -275.975 -22.3162 -557.404 -197.356 -96.8986 -11.0696 ENERGY: 329150 2773.0598 12000.5209 6322.7235 252.7406 -122472.6874 2132.0135 709.9383 0.0000 30636.8993 -67644.7915 298.3375 -67430.1039 -67428.3883 299.0963 -23.7305 -2.6279 460235.9504 -4.7564 -3.5145 TCL: membrane dimensions at step 78200: {16.286929526 -15.2069220149} TCL: Waters to push Up: 4435 4453 4465 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5281 5284 5422 5533 5539 5611 5737 5740 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10035 10047 10062 10077 10095 10125 10161 10170 10200 10275 10293 10413 10416 10479 10575 10671 10740 10779 10797 14871 14880 14889 14925 14928 14967 15030 15036 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15492 15582 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25921 27763 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5434 5632 5803 5809 9906 9909 10188 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15057 15066 15186 15249 15288 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15678 15825 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19090 19147 19177 19195 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34690 34732 36588 36657 37705 38140 38707 38833 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 78200 PRESSURE: 329200 120.116 225.13 -180.119 187.506 -221.528 -0.624185 -43.9535 -50.4898 -304.427 GPRESSURE: 329200 96.981 50.274 -172.265 241.521 -245.357 -96.4041 -165.184 -82.6751 -187.871 PRESSAVG: 329200 11.6405 192.364 -98.2988 5.5779 -27.4139 -85.3477 -16.2234 116.418 31.1913 GPRESSAVG: 329200 18.0589 189.547 -93.1813 2.37739 -34.4401 -99.0187 -24.3135 133.783 32.2682 ENERGY: 329200 2761.9057 12118.3061 6279.9624 255.1780 -121890.9326 1637.4039 697.4162 0.0000 30588.3149 -67552.4456 297.8644 -67335.7699 -67342.5852 298.9344 -135.2798 -112.0823 460830.1194 5.1393 5.2956 PRESSURE: 329250 237.389 -226.135 -329.871 41.9539 117.523 194.729 -234.172 28.6098 12.9549 GPRESSURE: 329250 258.194 -293.092 -298.364 80.8073 175.85 282.269 -114.138 -0.393475 -61.0668 PRESSAVG: 329250 11.8901 -90.0556 -47.5061 62.1388 -73.6978 126.554 102.141 -19.6515 4.7543 GPRESSAVG: 329250 4.55259 -84.7353 -43.4406 58.2913 -75.4129 129.989 116.604 -36.7622 7.37938 ENERGY: 329250 2763.2950 11843.5570 6348.0998 260.7833 -122422.5282 2013.3932 720.2335 0.0000 31019.7187 -67453.4477 302.0654 -67237.1295 -67239.7105 299.3674 122.6220 124.3257 460630.3787 -19.0178 -21.1603 TCL: membrane dimensions at step 78300: {16.3098780033 -15.2207882955} TCL: Waters to push Up: 4453 4465 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5020 5281 5284 5422 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 9852 9858 9918 9960 10035 10047 10062 10095 10125 10161 10170 10200 10275 10293 10374 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15054 15060 15120 15132 15165 15225 15300 15414 15441 15492 15582 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22141 22786 23035 25804 25921 27763 30867 30921 30945 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4522 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5395 5434 5632 5803 5809 9855 9894 9906 9909 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15057 15066 15177 15186 15249 15288 15396 15420 15486 15489 15522 15552 15564 15612 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 16116 19000 19021 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34690 34732 36588 36657 37705 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 78300 PRESSURE: 329300 194.777 -548.437 -227.015 -262.06 375.018 165.554 -255.752 45.8905 -93.2442 GPRESSURE: 329300 275.967 -421.133 -170.956 -287.314 272.682 145.682 -354.349 112.28 19.8938 PRESSAVG: 329300 -8.84887 -108.264 3.77362 188.313 22.0356 261.268 93.6062 136.121 -99.6813 GPRESSAVG: 329300 -2.36456 -107.305 3.9441 193.409 28.1326 265.363 91.9811 151.691 -109.408 ENERGY: 329300 2773.5593 11960.8422 6360.4046 239.1414 -122382.5174 1983.6114 737.1938 0.0000 30940.5810 -67387.1837 301.2947 -67171.0408 -67171.4085 299.8150 158.8501 189.5143 460499.3852 -28.8315 -27.8799 PRESSURE: 329350 -258.409 39.1081 38.5614 102.036 -507.617 53.2127 -278.278 -164.875 -21.5385 GPRESSURE: 329350 -405.387 -3.92322 -20.5062 8.26421 -256.98 41.9783 -257.02 -272.007 -55.4727 PRESSAVG: 329350 -1.01594 -228.486 -73.6391 21.1942 6.56481 207.764 -273.044 59.2384 34.0342 GPRESSAVG: 329350 -5.83168 -229.204 -68.1054 18.5392 7.57477 193.948 -275.024 49.531 29.0288 ENERGY: 329350 2853.4885 11907.5555 6355.8826 253.3661 -121973.6910 1659.8466 731.1159 0.0000 30793.0878 -67419.3479 299.8585 -67203.6813 -67199.9213 300.5007 -262.5215 -239.2800 460428.5662 13.1943 10.2573 TCL: membrane dimensions at step 78400: {16.3653541463 -15.145949031} TCL: Waters to push Up: 4435 4453 4465 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5056 5281 5284 5422 5533 5539 5785 5800 5827 5836 5905 5968 6031 9852 9858 9918 9960 10035 10047 10062 10095 10161 10170 10200 10275 10293 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15300 15414 15441 15492 15582 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19711 19837 20056 20071 20485 21124 22786 25804 25921 27763 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5425 5632 5803 5809 9855 9894 9906 9909 10215 10341 10350 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19357 19411 19633 19678 19771 19789 19861 19900 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27598 28240 30876 30882 34690 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 78400 PRESSURE: 329400 350.83 -286.482 300.352 -376.661 276.886 -73.7105 132.918 106.395 54.6692 GPRESSURE: 329400 375.705 -238.082 283.87 -277.108 189.97 12.549 109.272 72.7743 183.728 PRESSAVG: 329400 11.0535 -50.6458 -113.758 -90.877 29.1751 71.4442 -355.735 7.02785 25.043 GPRESSAVG: 329400 3.63399 -48.3535 -117.039 -94.0753 26.6175 65.1558 -367.784 11.5542 33.5099 ENERGY: 329400 2781.5763 11988.1359 6264.4321 238.6485 -122193.2617 1873.7924 725.0307 0.0000 30756.9623 -67564.6836 299.5067 -67347.3970 -67349.5449 299.6931 227.4616 249.8010 459308.6702 21.7572 21.2538 PRESSURE: 329450 391.5 -133.463 36.4748 -143.625 -162.391 -426.731 166.38 -14.0753 218.982 GPRESSURE: 329450 395.891 -119.172 64.2655 -125.572 -88.8889 -343.313 201.001 -35.3299 211.311 PRESSAVG: 329450 -31.4121 -24.7716 -179.963 -128.728 40.2851 -224.608 -197.641 106.236 -89.2695 GPRESSAVG: 329450 -30.5732 -22.4954 -172.566 -122.261 45.3173 -212.357 -202.06 106.796 -100.035 ENERGY: 329450 2794.5097 12048.1464 6299.9746 229.2382 -122209.1702 1748.5739 724.7677 0.0000 30793.3945 -67570.5653 299.8615 -67354.3907 -67353.4598 299.8396 149.3635 172.7708 459469.6036 -26.7988 -28.4303 TCL: membrane dimensions at step 78500: {16.3440659744 -15.1672521136} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4792 4840 4888 4900 4915 5281 5284 5422 5533 5539 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10035 10047 10062 10095 10161 10170 10200 10275 10293 10332 10374 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15300 15414 15441 15492 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25921 27763 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5434 5632 5803 5809 9855 9894 9906 9909 10188 10215 10341 10350 10353 10371 10383 10455 10461 10464 10560 10563 10590 10596 10617 10623 10698 10722 10821 10977 14913 14949 14955 15039 15066 15078 15177 15186 15249 15288 15357 15396 15420 15438 15486 15489 15522 15552 15564 15612 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19195 19276 19291 19333 19357 19411 19531 19633 19678 19771 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34690 34732 36588 36657 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 78500 PRESSURE: 329500 -146.947 -385.24 -80.7831 -170.383 253.491 -220.601 102.665 47.1464 125.489 GPRESSURE: 329500 -112.938 -361.794 -186.635 83.2224 224.414 -153.3 231 94.9331 202.894 PRESSAVG: 329500 -5.71761 66.0303 -27.4769 176.553 13.8538 -219.654 153.848 101.681 104.492 GPRESSAVG: 329500 -3.50674 69.6837 -29.8479 181.621 5.12032 -209.397 172.674 98.9532 106.247 TIMING: 329500 CPU: 2214.37, 0.0280197/step Wall: 2214.37, 0.0280197/step, 1.34261 hours remaining, 87906 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 329500 2705.5618 12009.6464 6336.3664 272.1577 -122414.2715 1874.9419 738.9708 0.0000 30904.5463 -67572.0803 300.9438 -67356.5504 -67354.6019 299.2246 77.3445 104.7902 459194.9531 37.5426 35.9535 PRESSURE: 329550 -31.7826 -132.163 -223.713 176.881 -21.5761 60.6426 -12.2354 169.756 -295.864 GPRESSURE: 329550 -40.9485 -176.403 -189.208 58.4924 -62.6777 271.772 -172.313 174.97 -124.596 PRESSAVG: 329550 49.8337 -106.625 -207.088 149.54 -18.929 -150.57 -17.41 33.3622 -182.489 GPRESSAVG: 329550 41.8465 -100.265 -211.385 156.377 -16.5004 -156.924 -38.7833 39.7187 -171.484 ENERGY: 329550 2749.6791 11969.8430 6282.5579 252.5093 -122460.0463 1939.0278 734.8075 0.0000 30836.9536 -67694.6680 300.2856 -67476.7652 -67481.9758 300.5540 -116.4076 -76.0740 459998.0039 -50.5282 -48.7127 TCL: membrane dimensions at step 78600: {16.3767955601 -15.1922409606} TCL: Waters to push Up: 4435 4453 4573 4594 4660 4768 4840 4888 4900 4915 5020 5281 5284 5422 5533 5539 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 9978 10035 10047 10062 10095 10161 10170 10200 10275 10293 10332 10374 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15300 15414 15441 15492 15582 15633 15804 16245 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 22786 23035 25804 25921 27763 30834 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5395 5425 5632 5803 5809 9855 9861 9894 9906 9909 10188 10215 10341 10350 10353 10371 10383 10455 10461 10464 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15177 15186 15249 15288 15357 15396 15420 15438 15486 15489 15522 15525 15549 15552 15564 15612 15615 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19276 19291 19333 19357 19411 19531 19633 19678 19771 19789 19861 19900 21421 22231 23392 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27598 28240 30876 30882 34603 34690 34732 36588 36657 38140 38707 38833 38875 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 78600 PRESSURE: 329600 267.42 267.109 -23.1515 353.204 701.097 344.333 -88.9663 109.548 724.569 GPRESSURE: 329600 295.06 199.426 76.8665 270.617 697.905 312.99 -70.9376 123.435 722.587 PRESSAVG: 329600 -32.1705 -161.016 -92.5778 55.2361 -25.6392 285.646 -40.4317 219.298 -25.2488 GPRESSAVG: 329600 -26.4122 -163.893 -94.1198 42.0932 -24.2882 298.66 -22.9976 215.699 -29.9558 ENERGY: 329600 2781.8956 12014.2366 6252.1656 262.5478 -122785.0339 2164.5443 732.3729 0.0000 30819.0268 -67758.2443 300.1111 -67546.4667 -67533.4176 299.3915 564.3621 571.8507 458429.5387 -27.6862 -26.8854 PRESSURE: 329650 324.712 -82.9572 46.862 -187.811 -296.385 107.812 -99.2339 -122.317 246.444 GPRESSURE: 329650 360.545 107.848 120.093 -173.85 -338.616 172.631 -22.4869 -156.066 262.685 PRESSAVG: 329650 95.2245 3.33191 160.925 19.4474 77.734 137.852 56.9192 -81.5336 22.3718 GPRESSAVG: 329650 101.515 -5.5985 159.079 35.2027 78.3448 130.661 49.8081 -82.145 25.5113 ENERGY: 329650 2777.2947 11947.5523 6302.2841 245.4855 -121914.5245 1641.2452 722.1754 0.0000 30640.1409 -67638.3465 298.3691 -67424.2833 -67421.9639 298.6761 91.5904 94.8712 459429.8246 65.1101 68.4570 TCL: membrane dimensions at step 78700: {16.358521926 -15.2127542528} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4840 4888 4900 4915 5281 5284 5422 5533 5539 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 9978 10035 10047 10062 10095 10161 10170 10200 10275 10293 10332 10374 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15054 15060 15120 15132 15165 15225 15300 15414 15441 15492 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25921 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9861 9894 9906 9909 10188 10215 10341 10350 10353 10371 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30792 30876 30882 34690 34732 36588 36657 38140 38707 38875 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 78700 PRESSURE: 329700 -429.696 383.785 200.753 112.305 -104.487 -125.52 288.347 -172.108 -240.099 GPRESSURE: 329700 -397.614 470.944 194.83 229.383 -134.595 -80.8515 311.493 -307.628 -182.356 PRESSAVG: 329700 1.54049 92.5097 180.847 -124.166 -5.06651 115.489 180.305 -105.398 42.3674 GPRESSAVG: 329700 1.8739 97.2455 186.612 -128.096 -1.09881 120.101 183.428 -110.205 38.587 ENERGY: 329700 2816.1002 12034.1888 6326.4366 238.5866 -122350.5854 1905.7519 751.2537 0.0000 30527.0073 -67751.2603 297.2674 -67536.9840 -67537.1375 298.0572 -258.0940 -238.1882 459598.6577 12.9471 13.1207 PRESSURE: 329750 125.292 40.1986 -378.806 -15.5583 550.811 -162.758 94.1892 43.5606 206.358 GPRESSURE: 329750 183.536 -24.7821 -409.851 34.3676 608.637 -228.747 96.6102 -115.314 152.952 PRESSAVG: 329750 1.75224 238.171 -100.628 40.8306 83.575 -101.854 216.272 34.5576 90.2761 GPRESSAVG: 329750 5.29498 242.961 -107.462 43.7917 85.1901 -106.293 216.958 33.3671 87.0848 ENERGY: 329750 2765.3287 12020.2206 6257.9682 273.0778 -122662.9622 2122.2699 719.0499 0.0000 30730.6027 -67774.4442 299.2500 -67560.3466 -67561.6549 299.9246 294.1538 315.0416 458783.7537 58.5345 59.1899 TCL: membrane dimensions at step 78800: {16.3329027478 -15.1814847312} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4768 4840 4888 4900 4915 5122 5281 5284 5422 5533 5539 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10035 10047 10062 10077 10095 10161 10170 10200 10275 10332 10374 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 15054 15060 15120 15132 15165 15225 15300 15414 15441 15492 15582 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25558 25804 25921 30867 30921 30945 32708 32792 32819 34633 34744 36558 36642 36669 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4522 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5323 5425 5434 5632 5803 5809 9855 9894 9906 9909 9936 10188 10215 10341 10350 10371 10383 10455 10461 10464 10545 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15186 15249 15288 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15678 15825 15984 16032 16068 16074 16077 16083 16104 16116 19000 19030 19060 19090 19147 19177 19195 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27598 28240 30876 30882 34690 34732 36588 36657 38140 38707 38833 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 78800 PRESSURE: 329800 -280.439 -57.9191 -114.355 214.142 285.821 -233.405 83.8549 242.15 64.952 GPRESSURE: 329800 -144.09 82.2201 -159.892 278.456 169.857 -230.448 -13.4904 291.98 123.979 PRESSAVG: 329800 35.457 -38.4826 -253.669 132.048 -50.592 -245.343 71.4741 113.39 61.7722 GPRESSAVG: 329800 39.5983 -46.0163 -246.244 126.46 -51.6318 -250.057 68.7295 114.039 61.9793 ENERGY: 329800 2714.8543 11890.1387 6331.2288 253.9431 -122309.1850 1924.7064 722.0775 0.0000 30655.8879 -67816.3483 298.5224 -67604.5522 -67596.3490 298.7909 23.4444 49.9152 460139.4023 15.5457 16.6486 PRESSURE: 329850 -436.247 -272.787 -110.676 96.7442 304.552 -177.705 -209.091 7.19576 702.136 GPRESSURE: 329850 -302.649 -183.953 -110.103 76.7389 310.301 -92.8344 -79.1454 55.6057 696.944 PRESSAVG: 329850 -48.2842 -24.2658 -91.4152 358.028 22.8563 -160.837 -58.1713 225.397 17.5497 GPRESSAVG: 329850 -47.3846 -18.1629 -94.692 362.094 22.0323 -162.575 -58.637 214.005 18.0197 ENERGY: 329850 2794.8358 11879.6786 6331.8652 241.8167 -122278.5252 1925.3333 754.0947 0.0000 30429.2712 -67921.6297 296.3157 -67707.1724 -67710.5683 297.8241 190.1469 234.8653 460422.8280 -2.6261 -2.4442 TCL: membrane dimensions at step 78900: {16.3551944145 -15.2045683559} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4660 4693 4768 4792 4840 4888 4900 4915 5281 5284 5422 5485 5533 5539 5785 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10035 10047 10062 10095 10161 10170 10200 10275 10413 10416 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15036 15054 15060 15120 15132 15165 15225 15300 15414 15441 15492 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 22786 23035 25804 25921 30834 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5425 5632 5803 5809 9894 9906 9909 9936 9939 10188 10215 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10818 10821 10977 11004 11229 14913 14949 14955 15066 15186 15249 15288 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15678 15825 15909 15984 16032 16068 16074 16077 16083 16116 19030 19060 19090 19147 19177 19195 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27598 28240 30876 30882 34690 34732 36588 36657 38140 38707 38875 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 78900 PRESSURE: 329900 18.3372 226.082 153.416 358.85 -112.225 185.282 -66.7866 -151.622 -23.3353 GPRESSURE: 329900 -33.1246 120.114 226.096 235.049 -100.789 233.664 -61.7379 -289.77 111.948 PRESSAVG: 329900 -50.3119 53.1573 127.168 314.719 23.9145 -80.4456 -53.8031 -241.819 -24.9491 GPRESSAVG: 329900 -52.0438 49.7511 133.124 303.383 25.7878 -74.3928 -50.3097 -236.625 -25.1427 ENERGY: 329900 2728.6745 11922.4299 6288.8033 253.9206 -122178.9536 1803.7266 726.4611 0.0000 30550.5283 -67904.4094 297.4965 -67692.0239 -67689.3331 297.5117 -39.0743 -7.3220 461511.7572 -17.1155 -17.1329 PRESSURE: 329950 253.528 283.619 352.806 -3.52421 -76.4163 256.942 70.3217 -61.0701 477.221 GPRESSURE: 329950 242.292 486.094 201.589 -102.272 -68.9846 354.403 0.214132 -102.193 473.1 PRESSAVG: 329950 -40.2697 102.928 322.026 23.2172 -84.03 247.117 74.7804 -94.9164 -11.0385 GPRESSAVG: 329950 -43.5341 111.102 314.967 25.5844 -86.1471 238.716 83.5026 -83.2213 -7.97393 ENERGY: 329950 2764.6002 12040.2452 6297.3380 258.7504 -122551.0163 2078.1377 744.1996 0.0000 30523.3579 -67844.3873 297.2319 -67631.3647 -67631.5965 297.8405 218.1109 215.4691 461504.7840 -45.1127 -45.8850 TCL: membrane dimensions at step 79000: {16.3510705162 -15.200179568} TCL: Waters to push Up: 4435 4453 4498 4540 4549 4573 4594 4660 4693 4768 4840 4888 4900 4915 5281 5284 5422 5533 5539 5611 5785 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10200 10275 10293 10413 10416 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15036 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15492 15582 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25921 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5425 5632 5803 5809 9861 9906 9909 9936 10188 10215 10350 10353 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15678 15825 15984 16032 16068 16074 16077 16083 16104 16116 19000 19021 19030 19060 19090 19147 19177 19195 19276 19291 19333 19402 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26497 27346 27598 28240 30876 30882 34690 34732 36588 36657 38140 38707 38833 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 79000 WRITING COORDINATES TO DCD FILE AT STEP 330000 WRITING COORDINATES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 330000 184.904 349.229 84.4409 123.222 -204.024 223.285 47.4474 196.161 -152.144 GPRESSURE: 330000 205.17 394.148 176.933 124.478 -84.3081 213.651 87.7902 139.364 -192.35 PRESSAVG: 330000 52.8115 161.348 232.502 -154.42 -39.1841 300.102 49.8214 132.996 59.0893 GPRESSAVG: 330000 65.7155 170.007 234.112 -155.443 -50.7995 298.253 38.336 136.266 55.9183 TIMING: 330000 CPU: 2228.39, 0.0280328/step Wall: 2228.39, 0.0280328/step, 1.33935 hours remaining, 88105 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330000 2796.4495 11940.4931 6354.6890 233.6873 -122391.4417 1859.7073 742.2222 0.0000 30670.5374 -67793.6561 298.6651 -67585.4391 -67566.3255 298.4454 -57.0878 -23.8291 461838.8196 24.2389 23.6114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 PRESSURE: 330050 -105.891 -180.623 -65.7002 -24.421 -111.19 -169.948 157.165 64.8561 -80.2432 GPRESSURE: 330050 -94.4856 -176.838 -65.6843 -43.8484 -109.165 -253.579 225.87 55.6293 -57.0416 PRESSAVG: 330050 -27.5045 130.674 -0.785295 125.165 -30.2835 129.757 102.313 252.088 69.0771 GPRESSAVG: 330050 -37.7375 134.103 5.73509 120.602 -18.9655 127.509 104.585 245.222 69.6741 ENERGY: 330050 2766.0689 12061.6247 6381.7596 236.6095 -122345.9705 2061.9691 732.5652 0.0000 30373.3183 -67732.0553 295.7708 -67516.9281 -67522.5533 297.9638 -99.1080 -86.8974 462046.3762 3.7631 4.3237 TCL: membrane dimensions at step 79100: {16.358689069 -15.1672715706} TCL: Waters to push Up: 4435 4453 4498 4549 4573 4594 4660 4693 4768 4840 4888 4900 4915 5281 5284 5422 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10200 10275 10293 10413 10416 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15036 15054 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15492 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25921 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5425 5434 5632 5803 5809 9855 9894 9906 9909 10113 10188 10350 10353 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10722 10818 10821 10977 11004 14913 14949 14955 15066 15177 15186 15249 15288 15396 15420 15438 15486 15489 15522 15549 15564 15612 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19411 19531 19633 19678 19759 19771 19861 19900 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34690 34732 36588 36657 38140 38707 38833 38875 39331 39532 39715 40021 TCL: Reassign waters to push at step: 79100 PRESSURE: 330100 290.936 110.172 -341.806 255.257 -576.081 -81.4939 -52.0028 32.5079 -258.845 GPRESSURE: 330100 248.19 -7.68423 -355.1 340.439 -503.878 89.5977 -125.336 -57.4933 -212.556 PRESSAVG: 330100 59.5608 -59.9969 -218.122 112.461 53.1371 -126.965 41.8984 97.3975 -112.447 GPRESSAVG: 330100 58.7083 -69.2542 -229.679 120.695 48.195 -131.382 48.0884 104.027 -104.191 ENERGY: 330100 2706.0799 11934.6526 6328.1624 266.7426 -122156.8743 1808.0620 728.2777 0.0000 30767.6217 -67617.2753 299.6105 -67404.5868 -67397.0581 298.7941 -181.3300 -156.0811 461805.0324 0.0838 0.9042 PRESSURE: 330150 122.103 -104.507 -113.374 87.5397 -159.648 205.999 -68.5387 104.055 -399.346 GPRESSURE: 330150 179.362 -87.614 -125.512 159.449 -141.517 99.7057 -92.1957 -38.8145 -374.449 PRESSAVG: 330150 -67.8688 -145.509 -212.75 4.12702 -37.4708 -32.331 -7.07178 -68.1628 -108.779 GPRESSAVG: 330150 -65.8274 -136.815 -202.285 12.0719 -37.5324 -34.3427 -18.4541 -74.7577 -119.31 ENERGY: 330150 2822.6837 12011.4328 6370.3287 253.2059 -122216.2131 1875.8788 740.9998 0.0000 30587.9556 -67553.7278 297.8609 -67337.8993 -67341.3062 298.8255 -145.6302 -112.2010 460749.6509 -71.3728 -74.2233 TCL: membrane dimensions at step 79200: {16.3747559219 -15.2032024222} TCL: Waters to push Up: 4435 4453 4498 4549 4573 4594 4633 4660 4693 4768 4840 4888 4900 4915 5281 5284 5422 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 9978 10047 10062 10077 10095 10161 10170 10275 10293 10413 10416 10479 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 15036 15054 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15492 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25558 25804 25921 30834 30867 30921 30945 32708 34633 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5425 5632 5803 5809 9855 9894 9906 9909 10188 10350 10353 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14955 15066 15078 15186 15249 15288 15396 15420 15438 15486 15489 15522 15549 15564 15612 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19183 19195 19234 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27598 28240 30876 30882 34690 34732 36528 36588 36657 38707 38875 39331 40021 43252 TCL: Reassign waters to push at step: 79200 PRESSURE: 330200 127.508 392.992 809.755 368.791 -54.3348 -372.716 239.117 -357.838 30.2557 GPRESSURE: 330200 166.75 407.057 761.206 398.01 -99.4099 -254.908 290.648 -476.143 80.4382 PRESSAVG: 330200 89.5667 154.071 182.904 215.42 47.018 105.577 -49.7926 36.5231 -68.8889 GPRESSAVG: 330200 88.5552 151.048 191.703 221.928 48.7423 113.464 -44.9031 30.3832 -67.8968 ENERGY: 330200 2726.4829 12212.0399 6358.2539 244.2903 -122469.2536 2013.9303 735.9483 0.0000 30789.2595 -67389.0485 299.8212 -67172.4981 -67177.6766 299.6868 34.4763 49.2595 461088.9147 22.5653 23.1336 PRESSURE: 330250 -639.52 416.463 666.193 360.673 192.945 -19.7195 244.934 123.404 25.7001 GPRESSURE: 330250 -505.758 385.576 706.11 373.766 140.594 -55.0403 280.664 80.086 -11.9626 PRESSAVG: 330250 -15.5937 109.388 645.205 6.01087 1.95502 1.66975 56.496 103.212 -77.2285 GPRESSAVG: 330250 -11.3832 114.259 634.75 -4.32753 6.27767 3.12515 66.1979 110.681 -83.2606 ENERGY: 330250 2823.0709 12127.2549 6352.6227 247.4326 -122226.7655 1895.5053 739.6489 0.0000 30774.8398 -67266.3905 299.6808 -67048.1330 -67055.9117 299.9563 -140.2916 -125.7091 460528.0705 -30.2891 -29.4554 TCL: membrane dimensions at step 79300: {16.3529802253 -15.2011247889} TCL: Waters to push Up: 4435 4453 4498 4573 4594 4633 4660 4693 4768 4792 4840 4888 4900 4915 5218 5281 5284 5422 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10224 10275 10293 10413 10416 10479 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15492 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 22786 23035 25804 25921 30867 30921 30945 32708 34633 34744 36558 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5425 5434 5632 5803 5809 9855 9894 9906 9909 9939 10188 10215 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14955 15039 15066 15078 15177 15186 15249 15288 15396 15420 15486 15489 15522 15552 15564 15612 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34690 34732 36528 36588 36657 38140 38707 38833 38875 39331 40021 43252 TCL: Reassign waters to push at step: 79300 PRESSURE: 330300 -5.4272 96.7878 -197.123 15.3427 -37.0217 -130.924 -72.7328 63.6173 -392.253 GPRESSURE: 330300 95.9132 148.428 -123.613 -101.267 -28.3447 -212.553 -114.243 115.764 -465.614 PRESSAVG: 330300 89.2997 65.6154 201.067 -41.6438 -73.3136 -37.2431 51.0855 150.752 -42.9793 GPRESSAVG: 330300 83.1044 60.168 211.875 -34.2795 -79.7419 -45.2419 35.1208 151.92 -35.6251 ENERGY: 330300 2780.7246 12051.9513 6393.7191 267.5021 -122187.6988 1911.0714 742.4752 0.0000 30797.1639 -67243.0911 299.8982 -67028.5002 -67022.9616 299.8185 -144.9007 -132.6819 460857.6178 -8.9977 -10.7542 PRESSURE: 330350 120.12 -263.034 -315.525 -106.523 -393.964 -51.3122 287.493 -36.8063 -104.69 GPRESSURE: 330350 91.198 -266.126 -359.531 -102.437 -239.735 -64.836 443.292 -4.50168 -149.232 PRESSAVG: 330350 -5.62581 136.274 -268.296 147.415 147.471 -121.241 98.7839 -20.3555 -44.8828 GPRESSAVG: 330350 -7.16642 136.011 -287.517 152.994 148.943 -107.512 112.718 -10.5444 -48.5285 ENERGY: 330350 2835.0484 12005.2858 6346.2167 257.5081 -122137.1363 1842.3167 730.0651 0.0000 30957.3507 -67163.3447 301.4580 -66944.2253 -66953.4121 300.7437 -126.1781 -99.2561 461146.3936 32.3207 31.0826 TCL: membrane dimensions at step 79400: {16.3128011935 -15.2083159272} TCL: Waters to push Up: 4435 4453 4498 4549 4573 4594 4633 4660 4693 4768 4792 4840 4888 4900 4915 5056 5086 5284 5422 5533 5539 5611 5737 5743 5785 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10095 10161 10170 10224 10275 10293 10413 10416 10479 10575 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15036 15054 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15582 15633 15804 16086 18949 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 22786 23035 25804 25921 30867 30921 30945 32708 34633 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5425 5632 5803 5809 9855 9861 9894 9906 9909 9954 10188 10350 10371 10455 10461 10464 10551 10560 10563 10596 10617 10698 10722 10821 10977 11004 11229 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15486 15489 15522 15552 15564 15612 15615 15654 15678 15909 15984 16068 16074 16077 16083 16104 18982 19000 19030 19060 19090 19147 19177 19195 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19861 19900 21421 22231 24142 24907 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34690 34732 36588 36657 38140 38707 38833 38875 39331 40021 43252 TCL: Reassign waters to push at step: 79400 PRESSURE: 330400 503.243 -102.718 -504.545 249.872 465.618 -2.10756 -154.193 98.3508 255.568 GPRESSURE: 330400 432.867 -173.334 -387.075 164.901 484.196 -129.556 -3.10063 80.8928 434.273 PRESSAVG: 330400 9.80323 -78.9175 -386.771 269.927 -19.0766 -85.0674 156.089 -65.7342 49.2055 GPRESSAVG: 330400 3.59335 -66.659 -371.233 268.317 -18.182 -88.576 156.235 -72.2257 49.5551 ENERGY: 330400 2790.4981 12044.5363 6403.4202 267.9788 -122207.7249 2017.4405 734.9881 0.0000 30888.2852 -67060.5778 300.7855 -66846.5391 -66835.3390 300.9644 408.1430 450.4454 460748.3500 13.3107 11.6555 PRESSURE: 330450 163.763 99.2893 638.305 299.579 -85.5647 -509.724 462.391 -239.005 338.51 GPRESSURE: 330450 239.351 119.791 501.31 181.216 15.6398 -467.059 198.331 -142.097 242.168 PRESSAVG: 330450 26.0877 -262.455 26.6943 47.4707 -47.3553 -226.557 101.298 -13.164 16.3846 GPRESSAVG: 330450 23.0988 -261.602 21.0101 42.5012 -51.2228 -222.922 93.5175 -3.8259 24.9194 ENERGY: 330450 2734.0952 12100.1297 6396.5631 253.2549 -122092.2169 1943.3926 730.2122 0.0000 30988.7212 -66945.8480 301.7635 -66728.4715 -66729.5854 301.3652 138.9030 165.7196 462273.9940 -1.6277 -1.0682 TCL: membrane dimensions at step 79500: {16.2902496177 -15.2581675162} TCL: Waters to push Up: 4435 4453 4498 4573 4594 4660 4693 4768 4792 4840 4888 4900 4915 5020 5056 5086 5284 5422 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10200 10275 10293 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15036 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15492 15582 15633 15804 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19636 19711 20056 20071 20485 21124 22786 23035 25804 25921 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5425 5632 5803 5809 9855 9894 9906 9909 9954 10113 10188 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10821 10977 11004 11229 14913 14949 14955 15039 15066 15078 15102 15186 15249 15288 15357 15396 15420 15486 15489 15522 15552 15564 15612 15615 15654 15678 15909 15984 16068 16074 16077 16083 16104 16116 18982 19000 19030 19060 19090 19147 19177 19183 19195 19246 19276 19291 19333 19357 19411 19531 19633 19678 19861 19900 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 27346 28240 30876 30882 34690 34732 36588 36657 38140 38707 38875 39331 39532 39739 40021 TCL: Reassign waters to push at step: 79500 PRESSURE: 330500 -184.731 -300.403 877.638 -256.779 307.574 354.318 409.973 503.074 -97.516 GPRESSURE: 330500 -175.417 -325.483 874.107 -77.845 345.259 319.886 436.603 391.334 -42.5366 PRESSAVG: 330500 57.0256 -96.4437 671.331 35.2973 74.6776 -50.3885 334.569 166.887 77.1631 GPRESSAVG: 330500 60.5853 -107.393 675.012 57.3256 74.0954 -54.2418 339.364 155.385 70.5747 TIMING: 330500 CPU: 2242.34, 0.0278968/step Wall: 2242.34, 0.0278968/step, 1.32897 hours remaining, 87853 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330500 2749.9567 12123.3083 6327.3355 257.3597 -122077.8117 2115.8302 719.7851 0.0000 30727.2411 -67056.9952 299.2173 -66842.7967 -66834.8398 300.3432 8.4422 42.4353 462595.3371 69.6221 68.4185 PRESSURE: 330550 254.041 21.9096 135.08 -83.0354 -103.876 362.365 -184.517 313.935 526.792 GPRESSURE: 330550 265.178 -11.8837 -24.027 6.99024 -38.5611 191.357 -61.4519 398.542 509.832 PRESSAVG: 330550 -27.0721 -73.5125 324.596 -124.023 -93.5699 214.794 -123.129 268.719 79.958 GPRESSAVG: 330550 -34.5237 -68.4747 331.013 -138.276 -88.6546 197.048 -118.653 282.566 75.2285 ENERGY: 330550 2752.9405 12174.7157 6349.5851 244.7019 -122068.6247 1934.9927 722.7110 0.0000 30719.6987 -67169.2792 299.1438 -66952.2600 -66956.9102 301.2966 225.6523 245.4829 461692.5922 -13.5613 -15.9832 TCL: membrane dimensions at step 79600: {16.2647839177 -15.2798841477} TCL: Waters to push Up: 4453 4474 4498 4573 4594 4660 4693 4768 4792 4840 4888 4900 4915 5056 5284 5422 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10200 10275 10293 10332 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15054 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19636 19711 20056 20071 20485 21124 22786 23035 25804 25921 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4777 4819 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5395 5425 5632 5803 5809 9855 9894 9906 9909 9954 10188 10350 10383 10455 10461 10464 10551 10560 10563 10596 10617 10698 10722 10821 10977 11004 11229 14913 14949 14955 15039 15057 15066 15078 15186 15249 15288 15357 15396 15420 15486 15489 15522 15552 15564 15612 15615 15654 15678 15984 16068 16074 16077 16083 16104 16116 19000 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19357 19402 19411 19531 19633 19678 19759 19771 19861 19900 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34690 34732 36588 36657 38707 38833 38875 39331 39532 39739 40021 TCL: Reassign waters to push at step: 79600 PRESSURE: 330600 -475.955 -28.2514 -433.265 -121.543 -286.38 90.8774 -539.571 105.008 -586.38 GPRESSURE: 330600 -439.422 -100.981 -313.658 -86.0657 -331.167 49.8438 -623.726 103.153 -485.766 PRESSAVG: 330600 -29.9701 47.8816 112.968 -60.467 8.68669 215.62 -136.021 187.264 74.5801 GPRESSAVG: 330600 -30.9231 51.022 109.188 -56.9582 5.67119 226.253 -132.828 173.876 75.2271 ENERGY: 330600 2788.5444 12044.4670 6315.8857 252.1473 -121755.9501 1766.1757 699.4116 0.0000 30797.5604 -67091.7580 299.9020 -66877.2726 -66873.2966 301.0396 -449.5716 -418.7853 462671.0400 17.7656 16.6584 PRESSURE: 330650 156.106 104.714 -283.127 14.2207 182.228 -299.693 -147.391 -180.659 370.06 GPRESSURE: 330650 155.614 62.2938 -369.59 -76.7777 205.898 -293.363 -127.025 -196.519 350.905 PRESSAVG: 330650 -72.771 15.6959 -113.176 -100.397 -82.8288 -23.6391 -79.6761 41.4897 -58.1708 GPRESSAVG: 330650 -73.2389 15.3323 -122.008 -108.071 -80.1874 -16.4529 -80.1186 25.8043 -61.9916 ENERGY: 330650 2738.5998 11909.0857 6335.6169 238.4164 -122046.9534 1841.3305 739.4423 0.0000 31119.2289 -67125.2330 303.0344 -66912.3639 -66901.4641 300.5219 236.1310 237.4727 461672.8878 -71.2569 -71.8060 TCL: membrane dimensions at step 79700: {16.2489488071 -15.2858116079} TCL: Waters to push Up: 4453 4498 4573 4594 4660 4693 4768 4792 4840 4849 4888 4900 4915 5086 5218 5281 5284 5422 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10275 10293 10389 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19636 19711 20056 20071 20485 21124 22786 23035 25804 25921 30834 30867 30921 30945 32708 32792 34633 34744 36558 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4777 4819 4897 4909 4921 4960 4966 5002 5140 5200 5224 5323 5632 5803 5809 9855 9906 9909 9954 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10821 10977 11004 11229 14913 14949 14955 15039 15078 15186 15249 15288 15357 15396 15420 15486 15489 15522 15552 15564 15612 15615 15654 15678 15984 16032 16068 16074 16077 16083 16104 16116 19000 19030 19060 19090 19147 19177 19195 19234 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19900 21421 22231 24142 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34690 34732 36588 36657 38140 38707 38833 38875 39331 40021 TCL: Reassign waters to push at step: 79700 PRESSURE: 330700 252.74 281.313 91.9469 406.977 -49.1829 235.26 263.022 363.231 218.27 GPRESSURE: 330700 250.765 298.064 109.124 539.567 -40.6989 213.438 221.877 273.706 248.343 PRESSAVG: 330700 -165.096 165.618 -154.093 166.628 24.1867 14.3023 0.383963 129.141 20.9742 GPRESSAVG: 330700 -162.527 168.761 -140.826 167.411 20.6204 16.0777 -5.85964 142.356 15.7308 ENERGY: 330700 2756.9951 12078.5589 6335.0201 251.1836 -122461.1429 2047.7331 756.5001 0.0000 30873.4845 -67361.6674 300.6414 -67145.3478 -67144.4765 300.6168 140.6088 152.8031 460968.8565 -39.9784 -42.0586 PRESSURE: 330750 -147.756 -108.348 267.291 199.004 -545.231 -208.26 531.521 -278.104 -102.593 GPRESSURE: 330750 -165.114 -40.1993 370.471 78.6929 -509.002 -109.699 439.825 -199.776 -62.2849 PRESSAVG: 330750 74.5217 -51.1824 -24.3502 204.38 28.9115 -8.84897 251.599 39.115 -8.04237 GPRESSAVG: 330750 66.0341 -59.556 -23.4409 206.977 30.2801 -13.7133 252.832 48.1609 4.52011 ENERGY: 330750 2766.4893 12010.0173 6392.3695 241.8892 -122125.7440 1880.0536 721.2819 0.0000 30641.9057 -67471.7376 298.3863 -67258.2372 -67252.4231 299.4802 -265.1930 -245.4669 461598.9350 31.7969 33.6114 TCL: membrane dimensions at step 79800: {16.2164004279 -15.2413664358} TCL: Waters to push Up: 4435 4453 4498 4549 4573 4594 4660 4693 4768 4792 4840 4888 4900 4915 5218 5284 5422 5533 5539 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10275 10413 10416 10479 10575 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15582 15633 15768 15804 15828 16110 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19636 19711 20071 20485 21124 22786 23035 25804 25921 30867 30921 30945 32708 32792 34633 34744 36558 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4819 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5425 5632 5803 5809 9894 9906 9909 10011 10188 10215 10350 10383 10455 10461 10464 10551 10560 10563 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15057 15078 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15678 15909 15984 16032 16068 16074 16077 16083 19000 19030 19060 19090 19147 19177 19195 19276 19291 19333 19357 19411 19531 19633 19678 19771 19789 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34690 34732 36588 36657 38140 38707 38875 39331 40021 TCL: Reassign waters to push at step: 79800 PRESSURE: 330800 -506.044 87.6602 163.212 211.887 -87.199 -480.483 -8.61091 -357.927 508.987 GPRESSURE: 330800 -219.022 205.859 326.428 192.781 -65.8465 -402.635 60.4162 -328.327 244.865 PRESSAVG: 330800 40.6707 66.7929 191.15 274.159 39.6467 -85.2983 153.719 -44.1941 4.16588 GPRESSAVG: 330800 44.4139 68.8133 196.908 276.167 51.9825 -70.1139 148.927 -46.3916 -8.04567 ENERGY: 330800 2746.8282 12075.1846 6354.2106 268.8715 -122050.4111 1756.8956 740.5181 0.0000 30780.3042 -67327.5983 299.7340 -67111.1177 -67116.6520 299.3088 -28.0853 -13.3346 461623.8327 28.1611 29.4502 PRESSURE: 330850 105.29 33.9719 152.741 -193.901 -151.941 -715.637 76.0854 -521.731 -127.3 GPRESSURE: 330850 -9.10403 82.5274 119.074 -241.788 -67.2423 -753.834 84.4747 -453.545 14.3468 PRESSAVG: 330850 70.5873 136.396 189.364 76.478 10.1232 -290.905 5.03781 -163.077 25.8438 GPRESSAVG: 330850 71.1605 136.438 180.273 78.4718 11.0828 -302.065 21.2097 -159.792 34.888 ENERGY: 330850 2796.3483 11992.3961 6358.8828 250.0134 -121970.2510 1805.3660 744.8209 0.0000 30701.8633 -67320.5602 298.9701 -67104.3933 -67107.1180 300.0094 -57.9837 -20.6665 461075.0387 35.5181 39.0438 TCL: membrane dimensions at step 79900: {16.1996136884 -15.2277187724} TCL: Waters to push Up: 4453 4498 4549 4573 4594 4660 4693 4768 4792 4840 4888 4900 4915 5086 5284 5422 5470 5533 5539 5611 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10200 10275 10293 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15582 15633 15804 15828 16086 16110 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19636 19711 20056 20071 20485 21124 22786 23035 25804 25921 27763 30834 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4777 4819 4897 4909 4966 5002 5068 5140 5200 5224 5323 5632 5803 5809 9855 9906 9909 10011 10188 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15186 15249 15288 15357 15396 15420 15438 15486 15489 15522 15549 15552 15564 15615 15678 15909 15984 16032 16068 16074 16077 16083 16104 16116 19021 19030 19060 19090 19147 19177 19183 19195 19276 19291 19333 19411 19531 19633 19678 19759 19771 19789 19900 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27598 28240 30876 30882 34690 34732 36588 36657 38140 38707 38875 39331 40021 TCL: Reassign waters to push at step: 79900 PRESSURE: 330900 161.808 291.915 108.526 -103.213 -444.909 168.582 46.5063 314.68 261.348 GPRESSURE: 330900 179.828 221.018 18.821 -71.87 -422.689 39.0856 -150.014 380.42 312.803 PRESSAVG: 330900 -46.8883 87.1536 -68.5361 -265.743 -57.5877 -238.769 -102.405 -11.8099 25.4785 GPRESSAVG: 330900 -56.5745 77.0459 -66.6645 -268.504 -58.5374 -231.784 -114.215 -20.3918 30.451 ENERGY: 330900 2742.4407 11974.4653 6385.9408 240.2869 -121963.7304 1685.7184 725.2715 0.0000 30943.9595 -67265.6473 301.3276 -67049.2632 -67051.0701 300.1297 -7.2511 23.3137 460845.9676 -26.3325 -28.2203 PRESSURE: 330950 69.0686 -79.8073 -290.952 -56.2399 67.433 270.883 -242.461 336.254 65.0857 GPRESSURE: 330950 186.623 -107.627 -368.611 -102.273 75.2997 243.812 -230.682 463.963 15.0301 PRESSAVG: 330950 63.8349 100.572 -279.748 -54.1294 -51.3767 41.7557 -291.301 170.948 58.2455 GPRESSAVG: 330950 67.3918 112.785 -286.577 -56.893 -45.596 42.8489 -288.907 171.896 47.0488 ENERGY: 330950 2810.5315 12064.3821 6360.0020 237.4756 -121945.8914 1794.3470 720.0924 0.0000 30667.4100 -67291.6509 298.6346 -67070.8736 -67088.7481 300.3372 67.1958 92.3177 460082.9826 23.5679 22.9482 TCL: membrane dimensions at step 80000: {16.1696197357 -15.2550724428} TCL: Waters to push Up: 4435 4453 4498 4549 4573 4594 4660 4693 4768 4792 4840 4888 4900 4915 5284 5422 5533 5539 5611 5737 5743 5785 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10200 10275 10293 10332 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15582 15633 15804 15828 16110 18952 18979 18991 19015 19117 19126 19270 19390 19636 19711 20056 20071 20485 22786 23035 25804 25921 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5002 5068 5140 5200 5224 5323 5395 5425 5632 5803 5809 9855 9906 9909 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15057 15066 15186 15249 15288 15357 15396 15420 15438 15486 15489 15522 15549 15552 15564 15615 15678 15909 15984 16032 16068 16074 16077 16083 16104 16116 19000 19021 19060 19090 19177 19183 19195 19276 19291 19333 19357 19411 19633 19678 19759 19771 19789 19861 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27598 28240 30876 30882 34690 34732 36588 36657 38140 38707 38833 38875 39331 39739 40021 43252 TCL: Reassign waters to push at step: 80000 PRESSURE: 331000 80.5041 -95.5651 -119.863 25.3941 172.521 387.712 14.8107 682.814 -910.409 GPRESSURE: 331000 6.07156 -25.3753 -9.69623 211.103 126.278 284.657 72.4391 666.054 -817.006 PRESSAVG: 331000 36.5315 129.576 -302.715 245.137 127.645 -28.8909 -100.814 179.676 22.2466 GPRESSAVG: 331000 28.6946 117.732 -293.353 253.707 128.747 -28.6428 -94.6121 188.778 23.3495 TIMING: 331000 CPU: 2256.36, 0.0280504/step Wall: 2256.36, 0.0280504/step, 1.33239 hours remaining, 87976 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 331000 2787.3802 11982.5945 6364.9260 262.7775 -122147.3039 1817.4165 740.0572 0.0000 30889.8533 -67302.2988 300.8008 -67089.2590 -67075.4786 300.4910 -219.1277 -228.2186 460295.8867 62.1410 60.2637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 331000 WRITING COORDINATES TO DCD FILE AT STEP 331000 WRITING COORDINATES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 331050 654.369 -141.928 164.869 -124.985 210.383 15.6931 69.4577 -28.2744 95.0576 GPRESSURE: 331050 785.569 -169.653 16.8485 -109.728 278.409 20.8615 39.1827 34.5085 -5.27537 PRESSAVG: 331050 48.4453 -47.4966 53.8147 24.2166 -0.521095 164.825 55.0648 274.027 26.6527 GPRESSAVG: 331050 54.7453 -40.4924 45.9941 17.9114 -2.23447 172.989 47.4608 271.149 27.767 ENERGY: 331050 2740.5603 12215.6693 6417.4356 263.5311 -122383.6567 2134.7717 751.1810 0.0000 30616.9555 -67243.5521 298.1433 -67025.4277 -67033.3283 300.3135 319.9366 352.9011 460274.9783 24.8590 26.7593 TCL: membrane dimensions at step 80100: {16.2348651873 -15.2573991102} TCL: Waters to push Up: 4453 4465 4498 4549 4573 4594 4660 4693 4768 4840 4888 4900 4915 5056 5086 5281 5284 5422 5470 5533 5539 5611 5737 5743 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10200 10275 10293 10389 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 14982 15054 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15582 15633 15804 15828 16110 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19636 19711 20056 20071 20485 22786 23035 25804 25921 27763 30867 30921 30945 32708 32792 34633 34744 36558 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4777 4819 4897 4909 4960 4966 5002 5068 5140 5200 5224 5323 5395 5632 5803 5809 9855 9906 9909 10011 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15438 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15711 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19147 19177 19195 19234 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19861 21421 22231 24142 24250 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 27598 28240 28519 30876 30882 34732 36528 36588 36657 38140 38707 38833 38875 39112 39331 39739 40021 43252 TCL: Reassign waters to push at step: 80100 PRESSURE: 331100 0.145041 -129.165 384.141 -120.042 -205.978 180.143 293.513 -246.621 -88.3342 GPRESSURE: 331100 16.8943 -256.053 450.447 -236.815 -86.1922 210.074 232.85 -352.17 -117.28 PRESSAVG: 331100 50.3688 -131.788 235.815 -99.9235 4.92135 37.1711 129.906 -152.75 -26.3039 GPRESSAVG: 331100 55.9113 -140.71 244.227 -108.218 4.70373 39.7444 120.911 -147.023 -28.5064 ENERGY: 331100 2826.3689 12029.0749 6378.5610 244.5238 -122258.9492 1924.2064 729.2918 0.0000 30962.2422 -67164.6803 301.5057 -66946.6803 -66951.9375 300.8298 -98.0558 -62.1927 460807.5353 9.6621 10.7029 PRESSURE: 331150 335.756 -237.25 270.079 -236.189 -286.927 -250.042 224.849 -468.092 -251.869 GPRESSURE: 331150 244.582 -80.9882 333.188 -260.31 -215.742 -258.68 284.936 -353.577 -133.693 PRESSAVG: 331150 -28.6042 -160.465 237.888 -194.989 -34.2179 234.245 165.871 -139.084 -56.771 GPRESSAVG: 331150 -30.7826 -160.535 232.305 -187.764 -30.6385 237.37 179.961 -137.174 -62.7187 ENERGY: 331150 2781.1625 12141.1346 6397.7133 252.2560 -122057.2026 1768.6323 724.0527 0.0000 30661.1756 -67331.0755 298.5739 -67109.1240 -67127.1000 300.3392 -67.6804 -34.9510 461319.9699 -39.8643 -41.3799 TCL: membrane dimensions at step 80200: {16.2573727549 -15.2648057259} TCL: Waters to push Up: 4453 4465 4498 4573 4594 4660 4693 4768 4792 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5533 5539 5611 5737 5743 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10275 10293 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 14982 15054 15060 15120 15132 15165 15267 15291 15300 15414 15441 15582 15633 15768 15804 15828 16110 18949 18979 18991 19015 19117 19126 19132 19270 19390 19636 19711 20056 20071 20485 21124 22786 23035 25804 25921 27763 30921 30945 32708 32792 34633 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4777 4819 4897 4909 4960 4966 5002 5068 5140 5200 5224 5323 5395 5425 5803 5809 9855 9894 9906 9909 9954 10011 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15057 15066 15078 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15615 15678 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19090 19177 19183 19195 19234 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24403 24907 24979 25393 25423 25456 26110 26113 26497 27346 27598 28240 30876 30882 34732 36528 36588 36657 38140 38707 38833 38875 39112 39331 39739 40021 43252 TCL: Reassign waters to push at step: 80200 PRESSURE: 331200 -166.71 -404.529 -313.558 -287.616 120.084 65.2572 -411.633 148.872 78.4809 GPRESSURE: 331200 19.0816 -340.732 -160.046 -314.022 81.0507 56.5428 -354.271 -46.1239 0.383618 PRESSAVG: 331200 -91.549 -44.4321 73.5661 21.3073 53.4081 -93.6951 -5.00302 -174.255 114.562 GPRESSAVG: 331200 -86.5263 -41.1746 79.5823 24.2049 51.808 -100.697 -10.8144 -180.629 109.099 ENERGY: 331200 2740.7615 12101.8371 6417.6526 246.3312 -122178.5718 1839.0991 725.6438 0.0000 30905.2763 -67201.9703 300.9510 -66982.5659 -66995.8237 300.8779 10.6182 33.5053 461468.4745 25.4738 24.7934 PRESSURE: 331250 -378.046 156.33 -111.858 125.128 -584.074 -157.888 -52.2947 -22.0534 -54.409 GPRESSURE: 331250 -398.44 230.198 -96.8555 -74.3319 -564.349 -165.97 11.902 26.4407 35.1723 PRESSAVG: 331250 31.5608 -132.261 -73.389 -75.763 -43.0158 -120.249 -77.6666 31.5283 -17.3872 GPRESSAVG: 331250 24.3989 -132.892 -72.7882 -93.3935 -39.5216 -117.109 -74.7123 33.459 -7.12905 ENERGY: 331250 2740.5076 12027.2535 6376.0702 257.8841 -121899.1836 1786.2272 728.4853 0.0000 30827.4458 -67155.3098 300.1931 -66937.3420 -66944.6811 300.5656 -338.8429 -309.2054 462140.1330 -9.6141 -7.4172 TCL: membrane dimensions at step 80300: {16.2109947378 -15.3159946745} TCL: Waters to push Up: 4453 4465 4498 4573 4594 4660 4693 4768 4792 4840 4888 4900 4915 5056 5086 5218 5281 5284 5422 5470 5533 5539 5611 5737 5743 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10275 10293 10413 10416 10479 10671 10740 10779 10797 14871 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15633 15768 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25558 25804 25852 25921 27763 30867 30921 30945 32708 32792 34633 34744 36558 36642 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4960 4966 5002 5068 5140 5200 5224 5323 5425 5803 5809 9894 9906 9909 10011 10188 10350 10371 10383 10455 10461 10464 10545 10551 10560 10563 10596 10617 10698 10722 10821 10977 11004 11229 14913 14949 14955 15057 15066 15078 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15615 15642 15654 15678 15984 16032 16068 16074 16077 16083 16104 19000 19030 19060 19090 19147 19177 19195 19234 19276 19291 19333 19357 19411 19531 19633 19678 19759 19771 19789 19861 19900 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26113 26497 27346 27598 28240 28519 30876 30882 34732 36528 36588 36657 38140 38707 38833 39112 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 80300 PRESSURE: 331300 -296.852 212.485 -310.269 240.612 -824.984 43.0064 -175.859 -84.4281 70.5568 GPRESSURE: 331300 -223.606 304.141 -328.311 152.825 -818.619 152.307 -152.277 59.9031 87.1449 PRESSAVG: 331300 44.6126 138.438 -243.64 112.231 -119.123 273.02 -108.517 261.779 26.5184 GPRESSAVG: 331300 44.1508 136.914 -241.638 119.488 -119.69 261.278 -104.056 271.319 27.2051 ENERGY: 331300 2784.6431 11971.4137 6345.8811 260.9616 -121773.2451 1639.8906 737.4389 0.0000 30940.4259 -67092.5901 301.2932 -66877.0510 -66877.0291 301.1545 -350.4264 -318.3600 462714.1200 -15.9973 -16.1115 PRESSURE: 331350 213.035 -113.097 -39.2401 51.2126 638.306 465.533 -59.5439 -6.17773 1204.33 GPRESSURE: 331350 339.407 -83.8882 -59.4273 18.9944 585.985 397.717 -160.165 -4.58666 1206.41 PRESSAVG: 331350 51.1733 51.3923 -225.911 152.747 27.6092 355.627 -137.527 88.8198 38.571 GPRESSAVG: 331350 56.1077 48.1939 -227.063 152.555 23.8228 361.357 -131.815 87.265 42.5267 ENERGY: 331350 2766.3987 12110.9212 6389.4506 256.5644 -122217.0160 1981.8360 704.9522 0.0000 30923.8412 -67083.0517 301.1317 -66867.8877 -66868.2359 301.1957 685.2232 710.6023 461487.0679 39.1178 40.8190 LDB: TIME 2276.49 LOAD: AVG 2.5905 MAX 2.68691 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691259 LDB: TIME 2276.49 LOAD: AVG 2.5905 MAX 2.64174 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.691259 TCL: membrane dimensions at step 80400: {16.1978234481 -15.376906166} TCL: Waters to push Up: 4435 4453 4498 4549 4573 4594 4660 4693 4768 4792 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5533 5539 5611 5737 5743 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10242 10275 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19636 19711 20056 20071 20485 21124 22786 23035 25558 25804 25921 27763 30867 30921 30945 32708 32792 34633 34744 36558 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4966 5002 5068 5140 5200 5224 5323 5425 5803 5809 9894 9906 9909 9945 9954 10011 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15066 15078 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19030 19048 19060 19090 19147 19177 19195 19234 19276 19291 19333 19357 19411 19633 19678 19717 19771 19789 19861 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 28519 30876 30882 34732 36528 36588 36657 38140 38707 38833 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 80400 PRESSURE: 331400 -560.91 60.6871 223.211 170.973 -91.5011 415.76 27.8342 -66.498 104.05 GPRESSURE: 331400 -382.872 -28.6064 147.102 250.851 -145.7 522.604 35.6129 -38.519 107.202 PRESSAVG: 331400 -127.356 -114.632 135.76 15.9148 85.9734 484.626 -17.0455 -6.20493 -80.051 GPRESSAVG: 331400 -128.37 -113.657 144.982 24.0067 92.169 490.144 -22.4106 -8.54514 -82.306 ENERGY: 331400 2814.2632 12005.9384 6365.2958 246.5712 -122090.1684 1925.5373 708.8947 0.0000 30824.5950 -67199.0727 300.1653 -66983.3875 -66984.0986 300.5728 -182.7871 -140.4571 462265.9205 -40.4778 -39.5025 PRESSURE: 331450 433.025 135.707 154.623 256.895 -90.4491 83.1737 83.8558 -50.802 -128.099 GPRESSURE: 331450 352.717 122.926 260.411 119.137 30.5295 59.3512 196.58 -52.7974 -127.519 PRESSAVG: 331450 66.127 16.1772 270.486 139.633 -38.2154 193.201 104.692 -136.458 15.9962 GPRESSAVG: 331450 68.2531 20.0869 272.957 122.155 -39.6616 189.464 97.2052 -133.245 14.3136 ENERGY: 331450 2799.9004 11926.4446 6319.0471 239.8717 -121936.9513 1851.9062 717.5423 0.0000 30897.0912 -67185.1476 300.8712 -66973.3774 -66960.6693 300.3962 71.4923 85.2426 461884.1818 14.6359 14.3017 TCL: membrane dimensions at step 80500: {16.1580360242 -15.3840941455} TCL: Waters to push Up: 4453 4465 4498 4549 4573 4594 4660 4693 4768 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10095 10161 10170 10242 10275 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15633 15768 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25804 25852 25921 30867 30921 30945 32708 32792 34633 34744 36558 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4789 4819 4897 4909 4960 4966 5002 5068 5140 5224 5323 5395 5425 5803 5809 9855 9894 9906 9909 9954 10011 10188 10341 10350 10371 10383 10455 10461 10464 10551 10560 10563 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15057 15066 15078 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15615 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19048 19060 19090 19147 19177 19195 19234 19276 19291 19333 19357 19411 19531 19633 19678 19771 19789 19861 21421 22231 23392 24142 24250 24403 24979 25393 25423 25456 26110 26113 26293 26497 26641 27346 27598 28240 28519 30876 30882 34690 34732 36528 36588 36657 38140 38707 39331 39532 40021 43252 TCL: Reassign waters to push at step: 80500 PRESSURE: 331500 -666.215 289.346 -232.953 181.457 197.36 -130.786 -45.5817 117.486 39.1467 GPRESSURE: 331500 -659.435 361.716 -266.426 118.598 315.776 -227.133 6.47599 -76.5226 23.3194 PRESSAVG: 331500 -11.313 137.945 -49.398 145.106 -24.6723 -28.028 43.0623 27.0253 39.7537 GPRESSAVG: 331500 -7.10442 120.705 -47.1083 155.846 -19.4962 -20.7333 55.3806 20.8816 37.3699 TIMING: 331500 CPU: 2270.39, 0.0280643/step Wall: 2270.39, 0.0280643/step, 1.32915 hours remaining, 87780 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 331500 2679.7423 11900.7344 6413.9117 254.1508 -121910.6210 1835.9621 698.8352 0.0000 30775.9604 -67351.3241 299.6917 -67136.5056 -67133.0426 299.9981 -143.2359 -106.7796 461707.3797 1.2562 3.5898 PRESSURE: 331550 18.1548 404.076 -342.346 382.421 -43.9771 -549.06 37.7964 -144.622 -265.874 GPRESSURE: 331550 50.5799 503.175 -329.525 316.336 -97.3611 -535.11 63.5004 -322.304 -148.696 PRESSAVG: 331550 -46.9739 213.512 -358.844 111.908 19.5957 -344.145 -67.321 2.13529 -87.6227 GPRESSAVG: 331550 -47.9152 216.03 -363.722 112.774 16.1507 -345.208 -55.4508 -7.63685 -79.7059 ENERGY: 331550 2742.5417 11931.8939 6361.8971 254.5683 -122195.6399 1850.5616 727.2409 0.0000 30906.7995 -67420.1369 300.9658 -67210.6252 -67189.1871 299.1390 -97.2321 -65.1591 461925.7595 -38.3336 -37.1568 TCL: membrane dimensions at step 80600: {16.169962475 -15.3929649382} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4660 4693 4768 4840 4888 4900 4915 5056 5086 5218 5281 5284 5422 5470 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10161 10170 10242 10275 10293 10413 10479 10671 10740 10797 14871 14874 14880 14889 14925 14928 14967 14979 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15633 15768 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20071 20485 21124 22786 23035 25558 25804 25852 25921 30867 30921 30945 32708 32792 32819 34633 34744 36558 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4777 4819 4897 4909 4966 5002 5068 5140 5224 5323 5434 5803 5809 9879 9894 9906 9909 9954 10011 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15057 15078 15186 15249 15288 15306 15357 15420 15486 15489 15522 15552 15564 15615 15654 15984 16068 16074 16077 16083 16104 19000 19021 19030 19048 19060 19090 19147 19177 19183 19195 19234 19276 19291 19333 19357 19411 19633 19678 19771 19789 19861 19900 21421 22231 23392 24142 24250 24403 24979 25393 25423 25456 26110 26113 26293 26497 26641 27346 27598 28240 28519 30876 30882 34690 34732 36528 36588 36657 38140 38707 38875 39331 39532 40021 43252 TCL: Reassign waters to push at step: 80600 PRESSURE: 331600 -439.616 80.1375 -100.825 244.824 54.4159 -24.7959 -136.578 364.167 -101.734 GPRESSURE: 331600 -380.548 53.1034 -113.639 385.95 98.2265 -184.266 -101.932 604.624 -147.692 PRESSAVG: 331600 38.2695 162.915 -239.414 239.462 13.2597 -414.099 -3.9286 59.5227 13.8868 GPRESSAVG: 331600 36.7011 165.395 -240.268 243.385 10.6684 -419.128 -3.76476 66.5566 10.4295 ENERGY: 331600 2774.6286 12055.5167 6393.2108 244.3136 -122162.1139 1704.6141 728.7686 0.0000 30735.8750 -67525.1865 299.3014 -67307.0299 -67323.6422 299.7672 -162.3113 -143.3380 461852.2935 21.8053 19.2663 PRESSURE: 331650 -122.922 -183.437 269.064 -119.534 233.894 -28.774 10.4128 -40.9632 -289.029 GPRESSURE: 331650 -45.7857 -178.978 150.138 -219.562 261.944 -66.1991 -67.5003 -85.9038 -295.776 PRESSAVG: 331650 -71.6036 -132.738 55.0744 31.5145 46.8232 106.313 -126.369 288.167 -3.75955 GPRESSAVG: 331650 -73.1425 -126.81 60.9459 22.147 50.8837 101.25 -131.857 286.012 -9.36424 ENERGY: 331650 2768.5846 11948.5300 6375.5463 235.7451 -121718.8369 1476.5437 704.2668 0.0000 30790.6796 -67418.9408 299.8350 -67206.1347 -67205.3287 299.1880 -59.3520 -26.5392 461544.7396 -9.5133 -10.5410 TCL: membrane dimensions at step 80700: {16.1643432466 -15.3412120057} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4660 4768 4834 4840 4888 4900 4915 5056 5086 5284 5422 5470 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10161 10170 10275 10389 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 15060 15120 15132 15165 15267 15300 15414 15441 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19636 19711 20056 20071 20485 21124 22786 23035 25804 25852 25921 30867 30921 30945 32708 32792 32819 34633 34744 36558 36669 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4741 4777 4819 4897 4909 4966 5002 5068 5140 5200 5224 5323 5395 5434 5803 5809 9855 9894 9906 9909 9945 9954 10011 10188 10341 10350 10371 10383 10455 10461 10464 10545 10551 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15057 15078 15249 15288 15357 15396 15420 15486 15489 15522 15552 15564 15615 15654 15678 15711 15984 16068 16074 16077 16083 16104 16116 19000 19021 19030 19048 19060 19090 19147 19150 19177 19183 19195 19234 19276 19291 19333 19357 19411 19633 19678 19771 19861 19900 22231 24142 24250 24403 24979 25393 25423 25456 26110 26113 26293 26497 26641 27346 27598 28240 28519 30876 30882 34690 34726 34732 36528 36588 36657 38140 38707 38875 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 80700 PRESSURE: 331700 166.026 -48.517 343.228 -103.433 -218.409 141.678 -12.7995 -5.83612 -264.999 GPRESSURE: 331700 67.146 3.17917 350.576 -151.039 -78.7998 145.801 -106.416 2.39392 -218.703 PRESSAVG: 331700 7.33395 -59.7782 322.724 -57.5156 -67.6129 105.789 -9.61279 15.1694 -2.32413 GPRESSAVG: 331700 6.39333 -73.8911 317.837 -42.9575 -71.7986 112.127 -8.05829 20.4296 -0.11086 ENERGY: 331700 2781.3338 11933.7273 6349.0601 249.1906 -121789.6222 1588.9634 723.5446 0.0000 30732.2947 -67431.5078 299.2665 -67216.4715 -67221.8481 298.3726 -105.7938 -76.7857 461309.8831 -20.8677 -21.8387 PRESSURE: 331750 -248.175 -8.67821 46.5481 180.418 192.242 -182.127 79.9168 -223.844 -696.2 GPRESSURE: 331750 -182.681 -136.747 127.48 246.596 214.421 -44.082 54.7446 -276.738 -641.684 PRESSAVG: 331750 19.9515 -119.935 238.821 -79.9614 -15.0941 23.64 59.5726 -156.652 -14.1948 GPRESSAVG: 331750 23.8379 -115.086 247.63 -83.0806 -10.1447 28.1963 49.1498 -148.271 -22.5302 ENERGY: 331750 2723.5213 11869.0440 6328.1316 259.7915 -122091.3960 1833.2830 726.7146 0.0000 30802.6133 -67548.2967 299.9512 -67337.0335 -67327.4634 299.1463 -250.7112 -203.3146 460629.5173 -3.1125 -2.9457 TCL: membrane dimensions at step 80800: {16.1230663383 -15.3082328449} TCL: Waters to push Up: 4435 4453 4498 4540 4561 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5533 5539 5737 5785 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10077 10161 10275 10389 10413 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 15060 15120 15132 15165 15225 15267 15300 15345 15414 15441 15582 15633 15768 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 22786 23035 25558 25804 25852 25921 30867 30921 30945 32708 32792 32819 34633 34744 36558 40930 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4738 4741 4777 4819 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5425 5434 5803 5809 9879 9894 9906 9909 9945 9954 10011 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10722 10821 10977 11004 14886 14913 14949 14955 15057 15078 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15615 15678 15984 16032 16068 16074 16077 16083 16116 19000 19021 19030 19048 19060 19090 19147 19177 19183 19195 19234 19276 19291 19333 19357 19411 19633 19678 19771 19789 19861 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26641 27346 28240 28519 30876 30882 34690 34732 36528 36588 36657 38140 38707 38875 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 80800 PRESSURE: 331800 311.122 -109.736 178.084 165.362 -57.0176 -21.5823 351.909 183.393 308.093 GPRESSURE: 331800 178.454 8.03668 173.43 191.616 11.8042 9.11042 128.565 198.203 432.82 PRESSAVG: 331800 -16.5323 -45.7238 9.99355 159.76 14.1422 -242.223 111.737 -115.117 -22.642 GPRESSAVG: 331800 -22.9249 -43.4785 8.21191 150.721 9.69566 -247.887 124.748 -133.454 -10.7811 ENERGY: 331800 2751.7792 11958.2437 6330.4854 255.9132 -122258.7329 1840.1633 735.7509 0.0000 30846.8548 -67539.5423 300.3821 -67327.3754 -67321.6393 299.1580 187.3993 207.6929 459835.8276 -8.3440 -8.0034 PRESSURE: 331850 14.923 -293.532 -190.225 -107.189 160.614 145.688 -81.3806 312.042 48.0151 GPRESSURE: 331850 60.9286 -270.67 -226.045 -125.955 194.198 -37.0927 184.747 328.878 83.9781 PRESSAVG: 331850 27.5237 -78.4684 99.6103 115.484 -39.472 -68.4528 275.391 75.7316 57.4113 GPRESSAVG: 331850 22.5708 -79.2678 100.518 135.897 -32.6032 -60.1469 273.303 77.6387 57.4546 ENERGY: 331850 2792.8587 11968.0565 6374.0878 253.9854 -122290.0723 1817.5119 735.6214 0.0000 30935.6765 -67412.2742 301.2470 -67196.5975 -67201.7102 299.9963 74.5175 113.0348 459653.4659 15.1544 15.8074 TCL: membrane dimensions at step 80900: {16.1287593098 -15.252040467} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4561 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5281 5284 5422 5470 5533 5539 5737 5743 5785 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10161 10275 10389 10413 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15768 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 22786 23035 25558 25804 25852 25921 27763 30867 30921 30945 32792 32819 34633 34744 36558 36642 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4738 4741 4777 4819 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5434 5803 5809 9861 9879 9906 9909 9945 9954 10011 10188 10341 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14886 14913 14949 14955 15039 15057 15078 15186 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15615 15654 15678 15984 16068 16074 16077 16083 16116 19021 19030 19048 19060 19090 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19633 19678 19771 21421 22231 23392 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26641 27346 28240 28519 30876 30882 34690 34732 36528 36588 36657 38140 38707 38875 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 80900 PRESSURE: 331900 -310.07 -236.26 29.6476 -229.143 32.0262 290.388 -66.2633 444.879 208.646 GPRESSURE: 331900 -211.976 -229.663 36.5329 -247.837 63.2377 226.323 -122.295 466.043 127.332 PRESSAVG: 331900 -13.9644 -115.117 63.379 24.6303 131.133 -24.0647 76.6049 135.285 -61.2005 GPRESSAVG: 331900 -9.78232 -105.275 73.4429 13.5878 133.188 -35.7134 67.4927 139.77 -68.5386 ENERGY: 331900 2764.2877 12116.9539 6345.9930 271.2263 -122128.6600 1603.3930 705.3442 0.0000 30876.8438 -67444.6180 300.6741 -67228.3452 -67231.6250 300.6709 -23.1328 -7.1355 460010.7455 18.6560 18.2890 PRESSURE: 331950 -198.093 278.399 96.1701 -142.252 145.443 307.329 -5.64284 151.839 -342.855 GPRESSURE: 331950 -184.922 343.02 -62.0859 -137.886 101.133 212.088 120.485 195.496 -202.048 PRESSAVG: 331950 61.8711 74.8519 240.527 -125.54 103.662 109.92 36.4276 127.483 -52.3463 GPRESSAVG: 331950 58.2277 69.2493 219.247 -123.549 100.932 109.036 51.5983 127.503 -42.2637 ENERGY: 331950 2739.3560 12046.2071 6386.1685 238.0282 -122062.2473 1703.2299 708.5948 0.0000 30813.9858 -67426.6770 300.0620 -67209.9919 -67215.1722 300.3129 -131.8351 -95.2790 460639.6021 37.7288 38.9654 TCL: membrane dimensions at step 81000: {16.1004279675 -15.2507572421} TCL: Waters to push Up: 4435 4453 4498 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5281 5284 5422 5470 5539 5737 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10077 10161 10170 10200 10275 10389 10413 10671 10740 10779 10797 14871 14880 14889 14925 14928 14967 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20071 20485 21124 22786 23035 25804 25852 25921 27763 30921 30945 32792 34633 34744 36558 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4738 4777 4819 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5425 5803 5809 9855 9879 9894 9906 9909 10011 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14886 14913 14949 14955 15039 15078 15186 15249 15288 15306 15357 15420 15486 15489 15522 15549 15552 15564 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16083 16116 19000 19021 19030 19048 19060 19090 19147 19150 19177 19183 19195 19234 19276 19291 19333 19357 19411 19633 19678 19771 21421 22231 24142 24250 24403 24907 24979 25393 25423 25456 26110 26293 26497 26641 27346 28240 28519 30876 30882 34690 34732 36528 36588 36657 38140 38218 38707 38875 39112 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 81000 WRITING COORDINATES TO DCD FILE AT STEP 332000 WRITING COORDINATES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART COORDINATES PRESSURE: 332000 -306.671 111.136 -225.978 -129.31 -481.581 255.816 -84.9122 36.4997 -419.88 GPRESSURE: 332000 -366.12 89.7188 -334.437 -201.899 -415.162 295.4 7.79847 -175.186 -418.483 PRESSAVG: 332000 -14.1364 106.512 -69.465 -269.755 -73.573 134.207 7.34994 -64.2316 -40.2357 GPRESSAVG: 332000 -8.13578 101.465 -69.8167 -266.481 -69.6805 137.303 2.97741 -66.6217 -46.4837 TIMING: 332000 CPU: 2284.36, 0.0279346/step Wall: 2284.36, 0.0279346/step, 1.31913 hours remaining, 88091 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 332000 2756.1254 12029.9977 6358.8094 238.8725 -122202.2541 1816.7442 738.2278 0.0000 30677.6088 -67585.8683 298.7340 -67370.9966 -67370.3783 299.6568 -402.7106 -399.9218 460573.5199 -42.6484 -41.4333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 332000 WRITING VELOCITIES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 332050 -144.221 -18.0489 -294.538 168.44 104.286 207.873 -299.029 54.136 -263.125 GPRESSURE: 332050 -80.723 -75.8118 -329.688 121.667 52.0785 253.469 -296.552 -2.03488 -189.678 PRESSAVG: 332050 -74.379 5.90888 -239.61 26.4357 -9.44702 202.418 -155.579 65.3172 75.8238 GPRESSAVG: 332050 -85.9778 3.38171 -238.293 23.4676 -8.68483 206.774 -149.592 57.7149 81.1403 ENERGY: 332050 2698.8230 12108.0225 6372.7187 254.2885 -122182.3290 1664.2217 726.9244 0.0000 30728.3742 -67628.9558 299.2283 -67412.1221 -67419.2604 299.3349 -101.0199 -72.7741 459510.2935 -2.6674 -4.5074 TCL: membrane dimensions at step 81100: {16.0901534372 -15.2346950802} TCL: Waters to push Up: 4435 4453 4498 4540 4561 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10161 10170 10275 10389 10413 10671 10740 10779 10797 14871 14880 14889 14925 14928 14967 14979 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15588 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 23035 25804 25852 25921 30921 30945 32708 34633 34744 36558 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4681 4738 4777 4819 4897 4909 4921 4960 4966 5068 5140 5224 5323 5425 5803 5809 9855 9879 9894 9906 9909 10188 10341 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15306 15357 15396 15420 15438 15486 15489 15522 15549 15552 15564 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16116 19000 19021 19030 19060 19090 19147 19150 19177 19195 19234 19276 19291 19333 19411 19633 19678 19759 19771 19789 19861 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34690 34732 36528 36588 36657 38140 38218 38707 38833 38875 39112 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 81100 PRESSURE: 332100 89.7094 17.5485 152.697 259.059 -250.726 65.0137 -66.0881 33.6262 -83.7234 GPRESSURE: 332100 55.3315 20.6631 163.106 185.069 -159.67 -7.70385 -58.8194 34.4225 -49.6602 PRESSAVG: 332100 -73.2356 44.3739 -128.452 283.632 112.008 79.3703 -204.033 -13.8591 -22.3263 GPRESSAVG: 332100 -76.2227 45.0325 -127.644 280.913 110.078 76.281 -207.06 -14.7904 -21.5467 ENERGY: 332100 2733.8994 12000.9050 6398.5727 237.7501 -122084.3769 1781.1504 711.1733 0.0000 30572.6117 -67648.3143 297.7115 -67437.3506 -67422.2074 299.1787 -81.5799 -51.3330 458921.8351 5.4822 4.1028 PRESSURE: 332150 -255.08 36.3126 236.172 109.7 33.0701 -274.834 -124.005 -269.14 -37.0686 GPRESSURE: 332150 -117.772 60.5775 278.986 239.707 -8.26265 -261.812 -55.5778 -231.991 -110.312 PRESSAVG: 332150 41.1752 67.901 279.226 203.461 23.3333 -33.4306 -22.914 -84.6075 -18.6169 GPRESSAVG: 332150 43.8095 65.3873 283.644 208.892 23.0749 -33.1465 -17.9768 -83.4979 -21.9287 ENERGY: 332150 2751.1245 11959.8005 6352.2946 253.2818 -122338.0561 1863.3795 692.5653 0.0000 30764.9077 -67700.7022 299.5841 -67487.8536 -67481.2699 298.2539 -86.3596 -78.7822 458472.8718 15.2972 14.9853 TCL: membrane dimensions at step 81200: {16.1602031355 -15.2356275019} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4561 4573 4594 4660 4768 4834 4840 4888 4900 4915 5056 5086 5284 5422 5470 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10170 10275 10389 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15588 15633 15804 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19711 20071 20485 21124 22786 23035 25558 25804 25852 25921 30921 30945 32708 34633 34744 36558 36669 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4738 4777 4819 4855 4897 4909 4921 4960 4966 5002 5068 5140 5200 5224 5323 5425 5803 5809 9855 9861 9879 9894 9906 9909 9945 10011 10188 10341 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15249 15288 15306 15357 15420 15438 15486 15489 15522 15549 15552 15564 15615 15654 15678 15825 15984 16068 16074 16077 16083 16116 19000 19021 19030 19048 19060 19090 19147 19150 19177 19183 19195 19234 19276 19291 19333 19357 19411 19633 19678 19744 19759 19771 19789 19861 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34690 34732 36528 36588 36657 38140 38707 38833 38875 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 81200 PRESSURE: 332200 -119.397 -80.9529 438.692 -57.8564 -8.09168 45.6285 -128.568 147.092 696.337 GPRESSURE: 332200 16.1291 39.5646 481.81 -73.0373 38.4596 68.1905 -276.966 281.691 564.192 PRESSAVG: 332200 96.0319 -105.207 380.249 -83.3003 -1.31237 -179.821 -112.827 -97.4794 -32.9715 GPRESSAVG: 332200 96.0336 -92.643 378.75 -86.0849 -11.1081 -179.145 -129.672 -96.6567 -28.3738 ENERGY: 332200 2734.1603 12010.7464 6402.2441 242.0450 -122603.7781 1955.9058 731.6240 0.0000 30823.5256 -67703.5270 300.1549 -67487.2602 -67492.0585 299.5847 189.6162 206.2604 458440.4278 20.5827 18.8506 PRESSURE: 332250 -90.8608 -292.939 157.285 -272.499 -90.8993 -42.592 -161.514 42.1054 -266.675 GPRESSURE: 332250 -78.1614 -150.332 79.0239 -227.04 -127.498 -60.0641 -121.525 21.0296 -129.752 PRESSAVG: 332250 -3.66281 -98.777 386.556 -78.3693 -58.9423 -69.4201 -143.006 44.0526 43.9637 GPRESSAVG: 332250 -12.1435 -111.397 375.698 -68.5856 -47.855 -70.6488 -135.167 36.556 42.8139 ENERGY: 332250 2828.3808 12042.7312 6407.4310 228.3185 -122425.5954 1873.2165 723.7086 0.0000 30760.5349 -67561.2738 299.5415 -67344.6690 -67354.3916 299.3499 -149.4782 -111.8039 458738.0889 -6.2138 -5.7282 TCL: membrane dimensions at step 81300: {16.1705593164 -15.2861136388} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10170 10275 10389 10413 10416 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15588 15633 15768 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20071 20485 21124 22786 23035 25558 25804 25852 25921 30867 30921 30945 32792 34633 34744 36558 36669 40930 43894 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4681 4738 4741 4777 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5803 5809 9855 9861 9879 9894 9906 9909 9954 10011 10188 10341 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15066 15078 15249 15288 15306 15357 15396 15420 15438 15486 15489 15522 15564 15615 15678 15825 15984 16032 16068 16074 16077 16083 16116 19000 19021 19030 19060 19090 19147 19177 19195 19234 19276 19291 19333 19357 19411 19633 19678 19744 19759 19771 19789 19861 21421 22231 23392 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34732 36588 36657 38140 38218 38707 38875 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 81300 PRESSURE: 332300 382.556 -35.4196 425.831 148.516 -229.065 41.4131 535.431 236.161 -436.179 GPRESSURE: 332300 405.643 -24.7705 428.385 156.187 -238.709 -86.7453 489.833 274.579 -442.26 PRESSAVG: 332300 74.3354 -189.599 163.766 -126.821 12.4001 -35.1053 54.7893 75.7637 -9.7375 GPRESSAVG: 332300 73.7669 -182.364 181.794 -121.57 7.5577 -35.4885 56.7592 83.638 -9.01565 ENERGY: 332300 2796.7415 12076.3777 6312.0673 274.1201 -122393.4702 1884.2643 740.5922 0.0000 30781.2166 -67528.0904 299.7429 -67310.1136 -67320.8437 299.0910 -94.2293 -91.7752 459649.1402 25.6660 24.1030 PRESSURE: 332350 -584.082 167.292 72.4404 269.59 355.092 -66.4984 284.869 73.7915 98.5632 GPRESSURE: 332350 -664.305 189.062 -88.7515 215.858 523.33 -0.83578 297.771 35.1802 60.2726 PRESSAVG: 332350 60.5631 -107.015 165.539 94.1281 72.4489 -2.31331 399.55 166.104 -3.51474 GPRESSAVG: 332350 64.1039 -103.619 166.822 87.288 75.3668 2.88836 404.298 162.483 -10.2047 ENERGY: 332350 2743.7373 11977.1596 6377.3318 270.8194 -122444.2995 1929.3512 719.0474 0.0000 30887.5975 -67539.2554 300.7788 -67322.9438 -67324.8776 300.5848 -43.4758 -26.9007 459610.5027 43.1658 43.0887 TCL: membrane dimensions at step 81400: {16.1100516163 -15.2854159559} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10077 10161 10170 10275 10389 10413 10479 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 14979 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15768 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20071 20485 21124 23035 25558 25804 25852 25921 30834 30921 30945 32708 32819 34633 34744 36558 36669 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4681 4738 4777 4897 4909 4921 4960 4966 5068 5140 5200 5224 5395 5434 5803 5809 9855 9861 9879 9894 9906 9909 9954 10011 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 11229 14913 14949 14955 15066 15078 15249 15288 15306 15357 15420 15486 15489 15522 15525 15549 15564 15612 15615 15678 15825 15909 15984 16032 16068 16074 16077 16116 19000 19021 19030 19048 19060 19090 19147 19150 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19861 21421 22231 24142 24250 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30792 30876 30882 34732 36528 36588 36657 38140 38707 38833 38875 39112 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 81400 PRESSURE: 332400 299.143 -174.532 -121.477 -359.576 -152.299 -310.527 37.1246 -343.384 -31.4537 GPRESSURE: 332400 213.977 30.3114 -173.874 -417.225 -2.76274 -75.1584 145.072 -311.111 5.39243 PRESSAVG: 332400 -88.9575 -25.611 38.1065 -62.3198 77.9278 -95.0063 195.281 -36.9823 -125.461 GPRESSAVG: 332400 -92.0037 -23.2868 31.7883 -69.0123 78.569 -91.7729 183.881 -36.3974 -129.89 ENERGY: 332400 2797.9900 11896.9701 6345.2018 263.6500 -122129.9528 1896.3298 709.0505 0.0000 30812.1213 -67408.6393 300.0438 -67195.0294 -67188.9463 299.2607 38.4635 72.2022 460270.1009 -45.4971 -47.7747 PRESSURE: 332450 127.764 18.6855 -486.562 -70.5879 -63.5032 -8.06721 -207.052 32.399 -89.3097 GPRESSURE: 332450 152.996 -65.5605 -484.779 -56.6942 -138.988 -97.1579 -249.238 77.4094 -31.2438 PRESSAVG: 332450 7.74397 121.529 -266.134 -63.5955 41.0004 -7.25724 -49.6751 -28.6011 -70.8811 GPRESSAVG: 332450 10.6931 112.313 -254.527 -62.191 33.6776 -16.1891 -53.3281 -23.9907 -70.2105 ENERGY: 332450 2795.1608 12023.3843 6345.4599 244.3956 -122083.0312 1767.8097 719.4593 0.0000 30737.9932 -67449.3684 299.3220 -67234.8024 -67230.7186 299.1032 -8.3497 -5.7453 460469.2775 -7.3789 -8.6133 TCL: membrane dimensions at step 81500: {16.1070889974 -15.2514268465} TCL: Waters to push Up: 4435 4453 4465 4498 4561 4573 4594 4660 4768 4834 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 6031 6061 9852 9858 9918 9960 10047 10062 10161 10170 10275 10389 10413 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 23035 25804 25852 25921 27763 30867 30921 30945 32708 34633 34744 36558 36669 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4738 4777 4819 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5395 5425 5803 5809 9855 9861 9879 9894 9906 9909 9939 9954 10011 10188 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15249 15288 15306 15357 15396 15420 15486 15489 15522 15525 15549 15564 15612 15615 15678 15825 15909 15984 16032 16068 16074 16077 16116 19000 19021 19030 19048 19060 19090 19150 19195 19234 19276 19291 19333 19357 19411 19477 19633 19678 19717 19744 19771 19900 21421 22231 24142 24250 24979 25393 25423 25456 26110 26293 26497 26641 27346 27598 28240 30876 30882 34732 36528 36588 36657 38218 38707 38833 38875 39112 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 81500 PRESSURE: 332500 -545.556 -223.106 244.814 -66.807 -44.2784 158.298 144.838 270.944 486.655 GPRESSURE: 332500 -527.574 -128.514 224.845 -156.29 -22.838 171.444 105.476 77.5924 458.041 PRESSAVG: 332500 51.7039 -108.893 -69.8669 -50.3959 35.6973 -41.3252 88.7457 -38.8941 -21.0241 GPRESSAVG: 332500 48.7361 -103.848 -67.3281 -44.2166 36.5425 -41.6323 102.262 -44.4429 -15.3544 TIMING: 332500 CPU: 2298.36, 0.0279935/step Wall: 2298.36, 0.0279935/step, 1.31803 hours remaining, 87765 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 332500 2804.3480 12098.5323 6363.9887 256.0959 -122292.2311 1790.3212 733.0562 0.0000 30783.8654 -67462.0235 299.7687 -67243.7656 -67250.7672 299.8835 -34.3929 -30.7903 460705.2278 22.1257 23.3081 PRESSURE: 332550 -500.378 45.7034 383.737 300.867 -229.385 393.649 -131.494 121.242 -69.8547 GPRESSURE: 332550 -369.336 -23.4488 447.042 372.277 -348.065 433.85 -233.861 87.3209 20.0234 PRESSAVG: 332550 9.63317 -77.3026 418.463 183.443 42.0258 36.0747 93.4291 -11.9707 -41.6804 GPRESSAVG: 332550 9.75998 -71.9978 424.901 186.039 44.884 42.7672 84.8028 -13.0466 -43.3787 ENERGY: 332550 2818.1754 11895.0150 6402.7864 240.4802 -122018.9434 1781.1829 716.5377 0.0000 30602.8621 -67561.9037 298.0061 -67346.0486 -67345.3429 300.4439 -266.5392 -232.4590 460574.4190 3.3262 3.7551 TCL: membrane dimensions at step 81600: {16.1122532176 -15.2432654378} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4561 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5281 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 6031 6061 9852 9858 9918 9960 10047 10062 10161 10275 10389 10413 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19270 19390 19711 20071 20485 21124 23035 25804 25921 26554 27763 30867 30921 30945 34633 34744 36558 36669 44644 47077 TCL: Waters to push Down: 4444 4459 4480 4585 4603 4651 4654 4681 4738 4777 4807 4819 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5395 5803 5809 9855 9894 9906 9909 9945 9954 10011 10188 10341 10350 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15249 15288 15306 15396 15420 15486 15489 15522 15525 15549 15564 15612 15615 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 16116 19000 19021 19030 19048 19060 19090 19147 19150 19195 19234 19276 19291 19333 19357 19411 19477 19633 19678 19717 19744 19771 19789 19861 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26641 27346 28240 30876 30882 34732 36528 36588 36657 38218 38707 38833 38875 39112 39331 39532 39739 40021 43252 TCL: Reassign waters to push at step: 81600 PRESSURE: 332600 131.72 159.078 255.415 306.784 208.028 473.295 -100.26 -56.7896 168.993 GPRESSURE: 332600 101.646 249.36 154.065 210.908 315.692 477.065 -20.7759 -26.8691 136.782 PRESSAVG: 332600 67.3752 -23.0108 418.562 203.282 4.73123 332.531 -15.2242 -124.71 45.5934 GPRESSAVG: 332600 71.7988 -42.37 411.662 197.675 -4.69326 327.989 -11.5593 -107.151 49.3131 ENERGY: 332600 2777.7838 12190.2116 6350.8097 245.7336 -122272.2925 1832.7578 705.4783 0.0000 30667.5911 -67501.9267 298.6364 -67287.5951 -67281.5788 299.6569 169.5803 184.7066 460333.1167 39.2333 38.8062 PRESSURE: 332650 295.273 -33.8783 341.538 3.12492 216.105 266.363 208.378 80.7919 361.966 GPRESSURE: 332650 306.156 1.68255 276.044 168.338 261.693 312.92 289.448 31.5032 376.524 PRESSAVG: 332650 26.0497 -78.8367 141.978 -4.33085 -44.4316 413.643 -80.8308 19.521 -42.5313 GPRESSAVG: 332650 23.2291 -68.8682 125.835 -2.98267 -39.8232 412.764 -67.6503 16.412 -40.5973 ENERGY: 332650 2775.9403 12088.3374 6373.4374 237.6316 -122077.9051 1949.1056 693.7548 0.0000 30534.0271 -67425.6709 297.3358 -67210.4505 -67207.1323 298.9492 291.1147 314.7909 460722.0709 -20.3044 -19.0638 TCL: membrane dimensions at step 81700: {16.0637716023 -15.233641151} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5281 5284 5422 5470 5533 5539 5611 5737 5800 5827 5836 5905 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10170 10275 10389 10413 10479 10608 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15633 15768 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20071 20485 23035 25804 25852 25921 27763 30867 30921 30945 32708 34633 34744 36558 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4681 4738 4777 4807 4819 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5803 5809 9855 9894 9906 9909 9945 10011 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15249 15288 15306 15396 15420 15438 15486 15489 15522 15525 15564 15612 15615 15678 15825 15909 15984 16032 16068 16074 16077 16104 16116 19000 19021 19030 19060 19090 19147 19150 19183 19195 19234 19276 19291 19333 19411 19633 19678 19717 19744 19771 19789 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26641 27346 28240 30876 30882 34732 36528 36588 36657 38218 38707 38833 38875 39112 39331 39532 39739 40021 TCL: Reassign waters to push at step: 81700 PRESSURE: 332700 -76.9065 186.595 -37.0112 -35.7008 -389.47 -217.199 275.069 291.403 -70.7827 GPRESSURE: 332700 10.1548 93.73 -139.303 -174.09 -466.242 93.0956 292.787 227.219 -14.3668 PRESSAVG: 332700 -27.2325 -112.441 -105.561 -211.545 73.0243 18.7679 -50.7321 213.912 59.5874 GPRESSAVG: 332700 -31.1137 -124.431 -94.7127 -199.511 73.1582 27.0723 -49.6646 208.411 62.1908 ENERGY: 332700 2810.0691 12072.0997 6310.4536 258.7565 -122051.1777 1822.1672 716.0995 0.0000 30725.3491 -67336.1831 299.1989 -67122.2505 -67114.5966 299.0416 -179.0532 -156.8180 461579.7667 35.1264 34.7451 PRESSURE: 332750 603.612 92.3949 -170.433 -105.54 217.611 -623.506 7.71122 -110.232 375.735 GPRESSURE: 332750 676.505 -15.5379 -88.1491 -37.6219 267.809 -483.895 162.442 62.4084 312.811 PRESSAVG: 332750 67.3006 162.053 -130.185 -90.9652 -67.2364 -326.668 202.166 181.128 -123.187 GPRESSAVG: 332750 68.6131 168.299 -130.897 -94.8651 -65.8433 -328.604 199.302 176.375 -124.046 ENERGY: 332750 2749.6640 12002.7792 6398.2516 243.6608 -122153.5219 1972.9733 715.0392 0.0000 30722.8901 -67348.2637 299.1749 -67137.1785 -67118.9865 299.3279 398.9860 419.0414 460897.5757 -41.0408 -40.4252 TCL: membrane dimensions at step 81800: {16.0715642907 -15.243575435} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4561 4573 4594 4660 4768 4792 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5539 5611 5737 5800 5827 5836 5905 6055 6061 9852 9858 9918 9960 10047 10062 10161 10170 10275 10389 10413 10479 10608 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15300 15414 15441 15492 15582 15588 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19711 20056 20071 20485 21124 23035 25804 25852 25921 27763 30921 30945 32708 32792 34633 34744 36558 36669 36720 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4738 4777 4807 4819 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5803 5809 9855 9894 9906 9909 10188 10287 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15249 15288 15306 15486 15489 15522 15549 15552 15564 15612 15615 15678 15825 15909 15984 16032 16068 16074 16077 16083 16104 16116 19000 19021 19030 19048 19060 19147 19150 19195 19234 19276 19291 19333 19411 19477 19633 19678 19717 19744 19759 19771 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26641 27346 27598 28240 30876 30882 30897 34726 34732 36528 36588 36657 38707 38833 38875 39112 39331 39739 40021 TCL: Reassign waters to push at step: 81800 PRESSURE: 332800 -154.397 200.214 64.4438 498.582 178.499 -332.831 -346.899 19.9948 38.0863 GPRESSURE: 332800 -54.152 107.492 106.969 490.784 167.294 -252.428 -193.893 133.181 3.95787 PRESSAVG: 332800 -70.0837 58.7393 234.398 60.8109 -28.4509 -481.949 60.8948 -15.2067 39.3654 GPRESSAVG: 332800 -62.0656 56.6702 253.002 55.2924 -26.9803 -477.311 61.9146 1.09512 34.9983 ENERGY: 332800 2849.1924 12138.4617 6388.1842 228.9178 -122002.7314 1750.8981 719.5890 0.0000 30668.5069 -67258.9813 298.6453 -67042.2412 -67046.6632 299.4581 20.7296 39.0332 461034.0660 -19.7231 -18.0159 PRESSURE: 332850 -372.534 -174.24 298.421 359.067 -227.345 -79.5542 4.76308 -114.069 404.298 GPRESSURE: 332850 -276.581 -138.167 189.215 351.221 -164.701 -102.843 -86.731 -126.942 355.893 PRESSAVG: 332850 -40.004 -160.994 263.635 305.617 -6.87834 -203.023 -144.746 -46.4148 -83.1083 GPRESSAVG: 332850 -44.3089 -155.737 248.128 306.272 -16.6779 -209.926 -144.91 -43.9148 -71.8479 ENERGY: 332850 2830.8198 12024.9564 6351.6836 248.7559 -122129.6107 1697.1750 702.6518 0.0000 30885.2475 -67388.3205 300.7559 -67172.1813 -67174.1739 299.7747 -65.1935 -28.4628 460987.2333 -43.3302 -44.2782 TCL: membrane dimensions at step 81900: {16.0924944425 -15.2339816295} TCL: Waters to push Up: 4435 4453 4498 4540 4561 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5539 5611 5737 5800 5827 5836 5905 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10275 10389 10413 10479 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15588 15633 15804 18979 18991 19015 19117 19126 19132 19270 19390 19711 20071 20485 21124 23035 25804 25852 25921 27763 30921 30945 32819 34633 34744 36558 36669 36720 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4480 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5803 5809 9855 9894 9906 9909 9945 10188 10287 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15066 15249 15288 15306 15486 15489 15522 15564 15615 15678 15825 15909 15984 16032 16068 16074 16077 16116 19000 19021 19030 19048 19060 19147 19150 19177 19195 19234 19276 19291 19333 19411 19477 19633 19678 19744 19759 19771 19789 19861 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26641 27346 28240 30876 30882 32765 34726 34732 36528 36588 36657 38218 38707 38833 38875 39331 39739 40021 TCL: Reassign waters to push at step: 81900 PRESSURE: 332900 -501.423 -114.879 158.883 190.438 -285.023 430.519 287.542 30.3481 -395.455 GPRESSURE: 332900 -475.248 -266.648 138.23 311.19 -198.068 411.423 226.011 35.2556 -420.376 PRESSAVG: 332900 -13.2411 -237.807 95.6796 231.407 21.1988 221.221 -36.6808 -49.4602 -17.9109 GPRESSAVG: 332900 -16.3205 -244.695 95.8275 238.874 31.8081 221.237 -42.2803 -42.3153 -27.289 ENERGY: 332900 2800.0822 12014.0944 6380.4441 254.3540 -122112.7624 1784.8572 735.0627 0.0000 30820.4595 -67323.4083 300.1250 -67108.9142 -67106.8872 300.2240 -393.9671 -364.5638 461592.1913 -3.3177 -3.9338 PRESSURE: 332950 59.3938 -141.913 -371.214 -342.863 -356.461 655.125 139.914 253.553 -170.611 GPRESSURE: 332950 -24.3606 -295.513 -400.081 -268.609 -170.928 631.634 182.617 147.057 -179.885 PRESSAVG: 332950 10.0808 -237.557 -261.287 -183.785 4.40395 648.916 87.6277 203.438 -22.1837 GPRESSAVG: 332950 11.9994 -239.402 -263.836 -178.186 6.12589 650.976 93.1053 191.776 -22.6709 ENERGY: 332950 2757.3642 12020.3669 6330.7274 258.9412 -122299.8399 1879.0552 718.5994 0.0000 30830.5731 -67504.2125 300.2235 -67289.9370 -67284.3479 300.7501 -155.8927 -125.0577 460868.5884 -2.5663 -1.5152 TCL: membrane dimensions at step 82000: {16.1206047547 -15.2504514608} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4561 4573 4594 4660 4768 4834 4840 4888 4900 4915 5056 5086 5284 5422 5470 5539 5611 5737 5800 5827 5836 5905 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10275 10413 10479 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 23035 23842 25804 25852 25921 27763 30867 30921 30945 34633 34744 36558 36669 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4480 4585 4603 4651 4654 4681 4777 4807 4819 4897 4909 4921 4960 4966 5068 5140 5200 5224 5323 5425 5803 5809 9855 9894 9906 9909 9939 10188 10287 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15249 15288 15306 15486 15489 15522 15549 15615 15678 15825 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19177 19195 19234 19276 19291 19333 19411 19477 19633 19678 19744 19759 19771 19861 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26641 27346 28240 30876 30882 34726 34732 36528 36588 36657 38707 38833 38875 39331 40021 TCL: Reassign waters to push at step: 82000 WRITING COORDINATES TO DCD FILE AT STEP 333000 WRITING COORDINATES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 333000 446.97 300.969 -186.721 -222.109 285.15 573.865 79.9441 551.991 120.968 GPRESSURE: 333000 490.671 123.346 -260.757 -464.325 247.126 526.349 79.9116 512.122 185.449 PRESSAVG: 333000 18.908 150.144 -335.985 -194.586 157.079 455.334 120.348 227.552 121.898 GPRESSAVG: 333000 16.9415 146.776 -337.63 -195.575 157.579 443.211 128.873 242.334 118.533 TIMING: 333000 CPU: 2312.31, 0.0278966/step Wall: 2312.31, 0.0278966/step, 1.30959 hours remaining, 88069 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 333000 2813.9007 11909.2498 6365.6774 246.9274 -122404.8652 1906.3500 737.9140 0.0000 30887.1856 -67537.6605 300.7748 -67321.2502 -67327.9880 299.3468 284.3628 307.7486 459958.1885 99.2951 97.6845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 333000 PRESSURE: 333050 -74.9681 38.7346 -133.573 -475.242 6.76524 116.862 -273.96 152.653 213.097 GPRESSURE: 333050 20.1142 279.6 -111.476 -461.593 28.9003 179.834 -229.451 82.4259 200.056 PRESSAVG: 333050 -36.1603 273.434 37.4058 -310.791 44.2877 231.037 61.088 304.353 29.8538 GPRESSAVG: 333050 -26.8734 277.274 34.4252 -314.9 35.5004 244.333 43.7826 298.851 26.414 ENERGY: 333050 2770.4603 12022.0087 6360.7105 253.0475 -122320.1565 1916.8412 717.7749 0.0000 30707.8284 -67571.4848 299.0282 -67358.4996 -67354.7078 298.2253 48.2980 83.0234 460884.0437 12.6604 11.6803 TCL: membrane dimensions at step 82100: {16.116773497 -15.2048286422} TCL: Waters to push Up: 4435 4453 4498 4540 4561 4573 4594 4633 4660 4768 4834 4840 4888 4900 4915 5056 5086 5284 5422 5470 5539 5611 5737 5800 5827 5836 5905 5968 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10389 10413 10479 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15588 15633 15804 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 23035 23842 25804 25852 25921 27763 30867 30921 30945 32819 34633 34744 36558 36669 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4681 4777 4807 4819 4897 4909 4921 4960 4966 5068 5140 5200 5224 5425 5803 5809 9855 9894 9906 9909 9954 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15093 15249 15288 15306 15486 15489 15522 15549 15612 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16083 16116 19000 19021 19030 19060 19147 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19759 19771 19789 19861 19900 21421 22231 24142 24250 24979 25393 25423 25456 26110 26293 26497 26641 27346 27598 28240 30876 30882 34726 34732 36528 36588 36657 38218 38707 38833 39331 39739 40021 TCL: Reassign waters to push at step: 82100 PRESSURE: 333100 125.925 10.6284 -252.039 -26.3763 -213.892 162.06 -344.577 113.131 -123.883 GPRESSURE: 333100 131.501 75.3231 -212.075 -75.5448 -99.9777 17.1895 -331.009 212.365 -183.12 PRESSAVG: 333100 -124.577 75.7696 -83.9621 -182.755 0.584162 114.984 -229.319 127.251 -49.4948 GPRESSAVG: 333100 -142.287 83.5239 -86.8825 -184.616 12.5547 108.556 -220.456 120.417 -43.3049 ENERGY: 333100 2819.5757 12028.3814 6375.2519 235.0191 -122261.4820 1894.3143 702.2139 0.0000 30675.8091 -67530.9167 298.7164 -67317.0181 -67316.7441 299.1400 -70.6166 -50.5323 460909.8215 -57.8294 -57.6792 PRESSURE: 333150 -113.315 -172.083 -94.3759 30.21 -55.51 -24.7624 165.442 -139.537 -59.1221 GPRESSURE: 333150 -104.464 -138.533 -59.4296 -0.304419 13.1933 19.8947 46.3591 -197.843 -92.0893 PRESSAVG: 333150 36.1 -13.1514 -264.595 116.698 66.5036 36.2718 -172.511 -84.2782 -78.8762 GPRESSAVG: 333150 47.7078 -1.94711 -247.051 107.072 58.0822 44.3646 -179.42 -78.9956 -81.8229 ENERGY: 333150 2751.5054 12055.2296 6364.8791 244.6800 -122052.1046 1819.3685 713.7440 0.0000 30612.1530 -67490.5448 298.0966 -67272.0191 -67286.3452 298.8798 -75.9823 -61.1200 461339.3924 7.9091 7.9890 TCL: membrane dimensions at step 82200: {16.099934045 -15.1857020392} TCL: Waters to push Up: 4435 4453 4498 4540 4561 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5284 5422 5470 5539 5611 5737 5800 5827 5836 5905 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10170 10224 10242 10275 10389 10413 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 22786 23035 25804 25852 25921 27763 30921 30945 32792 34633 34744 36558 36669 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4480 4585 4603 4651 4654 4681 4741 4777 4789 4819 4897 4909 4921 4960 4966 5068 5140 5182 5200 5224 5425 5434 5632 5803 5809 9855 9894 9906 9909 10011 10188 10287 10350 10371 10383 10455 10461 10464 10545 10551 10560 10563 10584 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15066 15078 15249 15288 15306 15486 15489 15522 15564 15612 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16116 19000 19021 19030 19048 19060 19147 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19759 19771 19789 19861 19900 21421 22231 24142 24250 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 32855 34726 34732 36528 36588 36657 38707 38833 39331 40021 TCL: Reassign waters to push at step: 82200 PRESSURE: 333200 -293.373 -285.545 -53.4372 -180.585 -256.323 216.774 101.553 227.989 30.4914 GPRESSURE: 333200 -198.481 -510.433 -84.9136 -152.745 -207.384 201.641 -60.034 178.625 -2.53044 PRESSAVG: 333200 9.78019 -157.639 -351.577 0.744538 -86.082 -1.63607 -146.015 -104.358 94.4139 GPRESSAVG: 333200 12.5721 -160.872 -344.834 1.13302 -87.2377 -17.1295 -148.967 -102.665 94.3854 ENERGY: 333200 2811.4378 12119.8562 6314.3363 273.7964 -121968.0864 1736.3069 701.9799 0.0000 30499.4048 -67510.9682 296.9986 -67295.5657 -67295.7304 298.5019 -173.0681 -136.1317 461536.8085 6.0374 6.5733 PRESSURE: 333250 21.1216 65.1986 219.622 -89.5327 -30.1727 -585.753 45.8188 -155.17 -57.5679 GPRESSURE: 333250 74.3985 79.9008 200.448 -10.8705 5.68203 -486.545 45.9861 -120.304 -31.9214 PRESSAVG: 333250 0.956208 -2.98209 139.209 -29.1413 -25.1211 -48.4132 107.193 171.376 -116.972 GPRESSAVG: 333250 5.43682 -4.65963 130.745 -31.0118 -23.7022 -49.7975 121.215 182.542 -125.268 ENERGY: 333250 2787.7161 12056.2022 6374.9682 248.4242 -122240.9966 1758.8818 727.0238 0.0000 30793.3901 -67494.3903 299.8614 -67275.5121 -67287.4035 299.6982 -22.2064 16.0531 461539.5752 -47.0455 -47.8446 TCL: membrane dimensions at step 82300: {16.1096968474 -15.1698925163} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5470 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10275 10389 10413 10479 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20071 20485 21124 23035 25804 25852 25921 27763 30921 32792 32819 34633 34744 36558 36669 43894 44644 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4681 4777 4819 4897 4909 4921 4960 4966 5068 5140 5200 5221 5224 5323 5425 5632 5803 5809 9855 9894 9906 9909 9954 10188 10287 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15306 15486 15489 15522 15564 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16116 19000 19021 19030 19048 19060 19147 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19759 19771 19789 19861 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34690 34726 34732 36528 36588 36657 38707 38833 38875 39331 40021 TCL: Reassign waters to push at step: 82300 PRESSURE: 333300 242.685 244.856 47.571 -66.8076 -117.025 -468.24 -149.023 -176.163 -769.327 GPRESSURE: 333300 158.182 386.847 62.0044 -110.476 -40.0771 -351.589 -247.372 -264.357 -717.005 PRESSAVG: 333300 -56.5503 204.508 159.516 -87.706 -13.9964 -404.053 -79.1549 11.9651 -28.8666 GPRESSAVG: 333300 -66.4762 201.896 168.199 -71.3471 -5.96939 -397.298 -77.4105 7.68432 -26.1091 ENERGY: 333300 2823.5853 12070.7437 6403.3188 238.4410 -122709.8314 2141.6380 697.8301 0.0000 30880.8474 -67453.4270 300.7131 -67237.7009 -67237.2791 300.3039 -214.5554 -199.6334 460637.1504 -33.1378 -32.8516 PRESSURE: 333350 233.449 266.675 -265.919 312.569 112.812 209.039 -37.2217 -3.04318 71.1231 GPRESSURE: 333350 300.463 222.577 -259.962 258.343 119.262 237.914 -29.6305 141.851 25.2747 PRESSAVG: 333350 41.8893 138.924 102.806 76.0681 40.5516 -80.2274 73.8078 -66.5433 -104.191 GPRESSAVG: 333350 39.6455 139.152 97.8441 64.6928 47.2577 -80.2537 77.8905 -76.4987 -109.767 ENERGY: 333350 2724.4785 12043.5291 6393.1704 268.7648 -122058.0003 1811.4221 737.2230 0.0000 30646.0715 -67433.3409 298.4269 -67217.9292 -67215.6627 300.1691 139.1279 148.3332 460861.8650 -7.2501 -7.6214 TCL: membrane dimensions at step 82400: {16.0824151314 -15.1211056371} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5470 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10275 10389 10413 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15036 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20071 20485 21124 23035 25804 25852 25921 27763 30921 32792 32819 34633 34744 36558 36669 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4480 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5200 5224 5425 5803 5809 9855 9894 9906 9909 9945 10188 10350 10371 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15249 15288 15306 15396 15486 15522 15549 15564 15612 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16104 16116 19000 19021 19030 19048 19060 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19861 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26641 27346 28240 30876 30882 34726 34732 36528 36588 36657 38218 38707 38833 39331 40021 TCL: Reassign waters to push at step: 82400 PRESSURE: 333400 -18.1929 96.4422 -190.368 -9.22767 -564.335 95.5952 -106.044 -512.752 -478.526 GPRESSURE: 333400 34.5799 161.617 -98.4868 -69.689 -519.189 184.357 -106.927 -524.239 -466.037 PRESSAVG: 333400 70.6824 80.6851 -202.514 18.1457 -10.2541 228.849 -51.3599 -222.517 25.2986 GPRESSAVG: 333400 81.8342 86.3069 -201.346 25.5754 -17.4862 227.321 -43.0078 -212.496 14.7627 ENERGY: 333400 2805.4753 11902.0489 6412.0351 277.2497 -122273.4467 1905.5403 713.1021 0.0000 30706.8013 -67551.1940 299.0182 -67338.0134 -67329.8294 299.6250 -353.6847 -316.8819 460501.1526 28.5756 26.3702 PRESSURE: 333450 -317.247 -99.7369 10.4796 -380.579 130.368 472.918 165.242 169.415 56.7329 GPRESSURE: 333450 -330.756 -159.231 55.728 -422.017 242.553 417.651 175.876 175.694 69.901 PRESSAVG: 333450 51.8107 201.544 -304.401 -8.95523 62.9798 302.561 -163.211 -150.707 -78.9812 GPRESSAVG: 333450 47.431 203.898 -307.209 -10.5661 61.3877 299.044 -165.589 -158.071 -73.6318 ENERGY: 333450 2737.1260 12022.6341 6388.6393 253.7401 -122391.7964 1921.4186 746.2921 0.0000 30709.1387 -67612.8076 299.0410 -67395.8572 -67400.9267 299.7912 -43.3820 -6.1006 460533.9039 11.9364 11.7290 TCL: membrane dimensions at step 82500: {16.0474534545 -15.1359987881} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5470 5539 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10170 10224 10275 10293 10389 10413 10431 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15036 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20071 20485 21124 23035 25804 25852 25921 27763 30921 32792 32819 34633 34744 36558 36669 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4480 4585 4603 4651 4654 4681 4777 4819 4897 4909 4921 4960 4966 5002 5068 5140 5182 5200 5224 5395 5434 5803 5809 9855 9894 9906 9909 10086 10188 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19048 19060 19147 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19861 21421 22231 24142 24250 24979 25393 25423 25456 26110 26113 26293 26497 26641 27346 27598 28240 30876 30882 34726 34732 36528 36588 36657 38833 39331 40021 TCL: Reassign waters to push at step: 82500 PRESSURE: 333500 100.809 -117.754 -354.393 -402.345 126.688 -205.811 -60.2468 15.2555 213.542 GPRESSURE: 333500 137.498 -153.354 -374.82 -313.005 188.553 -229.102 -80.2628 -3.93899 233.923 PRESSAVG: 333500 -35.6146 88.6144 -286.286 -200.5 56.1174 176.653 -37.6779 98.7163 -5.67705 GPRESSAVG: 333500 -48.1815 90.4784 -292.34 -214.955 60.4446 192.164 -33.5698 103.059 -2.0798 TIMING: 333500 CPU: 2326.24, 0.0278585/step Wall: 2326.24, 0.0278585/step, 1.30393 hours remaining, 87858 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 333500 2694.8742 11948.8645 6321.4690 238.5785 -122111.4808 1841.4986 711.4772 0.0000 30562.6439 -67792.0749 297.6145 -67576.3119 -67578.0660 298.7096 147.0131 186.6583 460890.4536 4.9419 3.3944 PRESSURE: 333550 -684.018 -90.0652 92.4608 -242.759 -325.25 -549.785 -10.8628 327.276 -435.033 GPRESSURE: 333550 -617.339 -83.0896 50.4021 -358.787 -328.223 -531.001 -37.9386 183.448 -403.97 PRESSAVG: 333550 33.5511 18.7078 -134.431 -234.56 8.47869 -314.361 -8.46288 291.777 -16.6849 GPRESSAVG: 333550 46.9889 16.5437 -123.234 -227.752 0.976858 -323.366 -5.14828 296.831 -9.65162 ENERGY: 333550 2804.1166 11961.0429 6329.1530 255.9429 -122210.6387 1678.7208 695.5835 0.0000 30730.5705 -67755.5085 299.2497 -67540.0975 -67541.5637 298.1352 -481.4335 -449.8439 460752.5611 8.4483 12.7714 TCL: membrane dimensions at step 82600: {16.0637450583 -15.171166972} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5470 5539 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10200 10242 10275 10293 10389 10413 10431 10479 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15291 15300 15414 15441 15582 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 23035 23842 25804 25852 25921 27763 30921 30945 32792 32819 34633 34744 36558 36669 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4480 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4921 4960 4966 5068 5140 5182 5200 5224 5434 5677 5803 5809 9855 9894 9906 9909 9954 10188 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14955 15039 15066 15078 15249 15288 15306 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16104 16116 19000 19021 19030 19048 19060 19147 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19861 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26113 26293 26497 26641 27346 27598 28240 30876 30882 34726 34732 36528 36588 36657 38833 38875 39331 39739 40021 TCL: Reassign waters to push at step: 82600 PRESSURE: 333600 -259.036 -86.716 445.015 -86.6269 -165.778 -563.82 -67.7578 7.55947 95.6336 GPRESSURE: 333600 -249.091 -76.6717 584.258 -137.228 -57.1258 -440.467 -188.553 36.4687 15.8109 PRESSAVG: 333600 -18.6384 -132.011 468.284 -229.158 21.3771 -657.552 92.6702 136.173 87.644 GPRESSAVG: 333600 -18.5242 -139.993 472.601 -227.449 18.5034 -665.487 89.6652 142.642 78.1728 ENERGY: 333600 2825.3757 12017.5858 6345.7278 250.0437 -122235.1703 1752.5705 741.2048 0.0000 30683.5728 -67619.0892 298.7920 -67399.9841 -67420.4978 298.7719 -109.7267 -96.8018 460450.8330 30.1276 26.0507 PRESSURE: 333650 82.1417 -140.005 472.847 63.5774 -40.9562 597.162 27.3645 386.218 372.245 GPRESSURE: 333650 121.974 -220.166 516.618 93.5829 -39.094 561.068 -25.2634 382.579 354.089 PRESSAVG: 333650 37.6486 -223.054 545.628 -79.4451 -15.3281 -63.4336 28.7102 110.033 26.2786 GPRESSAVG: 333650 31.6593 -214.69 555.235 -84.9757 -14.1012 -48.0917 28.2018 107.553 31.0376 ENERGY: 333650 2826.5494 12037.3157 6321.9398 243.6037 -122318.3022 1930.3824 725.5241 0.0000 30605.9171 -67627.0700 298.0358 -67412.6737 -67410.0749 299.0015 137.8103 145.6564 459717.5258 16.1997 16.1986 TCL: membrane dimensions at step 82700: {16.106388898 -15.1943779969} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5533 5539 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10200 10242 10275 10389 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15633 15768 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20056 20071 20485 21124 23035 23842 25804 25852 25921 27763 30921 32792 34633 34744 36558 36669 36720 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4921 4960 4966 5068 5140 5182 5200 5224 5323 5425 5803 5809 9894 9906 9954 10011 10086 10188 10350 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14955 15039 15066 15093 15249 15288 15306 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16032 16068 16074 16077 16083 16116 19000 19030 19048 19060 19090 19147 19177 19195 19234 19276 19291 19333 19411 19633 19678 19759 19789 19861 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26113 26293 26497 27346 28240 30876 30882 34726 34732 36528 36588 36657 38707 38833 39112 39331 39739 40021 TCL: Reassign waters to push at step: 82700 PRESSURE: 333700 592.913 204.679 -116.677 23.418 171.71 517.741 -161.584 -243.833 658.322 GPRESSURE: 333700 589.951 107.497 -202.018 41.3545 213.171 589.947 -115.858 -270.332 627.181 PRESSAVG: 333700 -130.231 -89.8157 129.696 -87.145 91.4427 501.962 -96.0648 -52.1296 72.4 GPRESSAVG: 333700 -123.951 -97.9335 109.73 -86.6755 85.1313 495.382 -88.7845 -61.6023 69.569 ENERGY: 333700 2724.6996 12003.2285 6346.7256 252.4823 -122355.8984 2004.5473 704.9296 0.0000 30654.4135 -67664.8720 298.5081 -67446.7009 -67458.0233 299.0595 474.3151 476.7679 459346.6238 11.2040 10.2499 PRESSURE: 333750 54.4676 226.563 -244.901 -47.4632 -287.654 171.541 -5.0611 -93.4566 539.834 GPRESSURE: 333750 11.1901 186.99 -202.642 -36.9748 -181.817 98.3539 -32.896 -74.8967 538.12 PRESSAVG: 333750 -61.976 93.1418 -234.701 -164.464 -39.4925 517.279 -148.446 -67.2497 11.3999 GPRESSAVG: 333750 -65.297 91.4846 -226.698 -157.809 -32.6429 508.907 -159.145 -66.6115 17.8955 ENERGY: 333750 2781.9228 12037.3774 6343.3349 271.8238 -122110.8967 1796.9183 728.7062 0.0000 30653.7484 -67497.0648 298.5016 -67283.9395 -67279.5289 298.8371 102.2160 122.4977 459816.7165 -30.0229 -26.6815 TCL: membrane dimensions at step 82800: {16.1249851383 -15.2021117573} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5539 5611 5737 5785 5800 5827 5836 5905 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10242 10275 10413 10431 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 23035 23842 25804 25852 25921 27763 32708 32819 34633 34744 36558 36669 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4681 4777 4819 4855 4897 4909 4921 4966 4969 5068 5140 5182 5200 5224 5323 5425 5434 5677 5803 5809 9855 9894 9906 9909 9954 10086 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15249 15288 15306 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15825 15909 15984 16068 16074 16077 16083 16104 16116 19000 19030 19048 19060 19147 19177 19195 19234 19276 19291 19333 19411 19477 19633 19678 19789 19861 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26113 26293 26497 26641 27346 28240 30792 30876 30882 34726 34732 36528 36588 36657 38218 38833 38875 39112 39331 39739 40021 TCL: Reassign waters to push at step: 82800 PRESSURE: 333800 -62.3959 -179.785 -463.803 2.63802 -206.214 -378.142 -192.158 129.06 -399.107 GPRESSURE: 333800 -55.8842 -164.21 -345.57 0.886422 -198.031 -446.796 -136.52 190.9 -355.849 PRESSAVG: 333800 53.6189 70.0373 -454.642 17.6744 92.2859 161.124 -187.043 311.101 -40.387 GPRESSAVG: 333800 54.7807 78.7718 -453.726 16.1723 94.7033 155.069 -175.432 319.691 -32.589 ENERGY: 333800 2766.5183 12011.4819 6336.6462 259.3586 -121981.1671 1551.8531 733.5592 0.0000 30840.3362 -67481.4136 300.3186 -67265.4286 -67270.6012 299.5131 -222.5724 -203.2550 460101.2205 35.1726 38.9650 PRESSURE: 333850 -261.441 -118.445 -337.59 381.924 444.554 -506.333 -461.633 82.4147 64.4206 GPRESSURE: 333850 -155.695 -220.968 -234.462 476.7 426.613 -555.622 -501.471 151.227 41.1469 PRESSAVG: 333850 -42.0442 -245.96 -194.968 154.198 -66.1601 -503.214 -59.2803 139.068 85.8751 GPRESSAVG: 333850 -49.292 -246.396 -200.078 152.878 -62.2451 -494.406 -71.1211 132.393 83.16 ENERGY: 333850 2801.8031 12001.3625 6348.1070 268.1211 -122331.6647 1838.2580 738.8268 0.0000 30701.6032 -67633.5829 298.9676 -67421.0012 -67412.1679 300.1747 82.5114 104.0214 459915.2161 -7.4431 -9.4591 TCL: membrane dimensions at step 82900: {16.128076261 -15.224201177} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10200 10242 10275 10389 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 23035 23842 25804 25852 25921 27763 30921 30945 34633 34744 36558 36642 36669 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4966 5068 5140 5182 5200 5224 5425 5677 5686 5803 5809 9894 9906 9909 9954 10011 10086 10188 10350 10371 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10623 10698 10722 10818 10821 10977 11004 14913 14949 14955 15039 15066 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16068 16074 16077 16104 16116 19000 19030 19060 19147 19195 19234 19276 19291 19333 19411 19633 19678 19759 19789 19861 19900 21421 22231 24142 24250 24979 25393 25423 25456 26110 26113 26293 26497 27346 27598 28240 30792 30876 30882 34726 34732 36528 36588 36657 38218 38707 38833 39112 39331 39739 40021 TCL: Reassign waters to push at step: 82900 PRESSURE: 333900 30.8383 -156.147 36.2319 87.993 46.376 -180.172 3.99803 -102.29 146.325 GPRESSURE: 333900 3.96059 40.7434 -7.52632 109.365 79.5118 -171.682 -63.6849 -43.5484 183.028 PRESSAVG: 333900 19.6874 -324.345 -103.434 52.1076 46.5345 -392.053 -241.736 -62.0503 55.9414 GPRESSAVG: 333900 18.0458 -315.001 -104.14 48.7783 42.6317 -387.402 -240.371 -58.6349 56.9522 ENERGY: 333900 2772.0825 11987.4510 6318.9565 254.9907 -122590.1287 2093.8884 756.7397 0.0000 30777.8878 -67628.1320 299.7105 -67417.0299 -67404.9194 299.3598 74.5129 88.8336 459369.4760 40.7211 39.2099 PRESSURE: 333950 321.24 331.261 113.204 172.15 -94.8988 -56.1089 136.573 -274.416 706.094 GPRESSURE: 333950 377.765 379.749 117.519 78.1001 -104.829 34.1063 6.84703 -267.881 777.212 PRESSAVG: 333950 48.218 143.71 77.9558 195.222 17.7569 24.6858 82.2987 -83.8258 20.4989 GPRESSAVG: 333950 49.5094 141.376 77.1917 203.729 20.2289 14.4498 71.5248 -84.7162 19.4339 ENERGY: 333950 2783.8661 11911.7398 6354.4418 254.7754 -122476.9089 2170.7854 729.6660 0.0000 30836.3291 -67435.3052 300.2796 -67221.0892 -67219.6078 300.2361 310.8118 350.0493 459772.6550 28.8246 29.7241 TCL: membrane dimensions at step 83000: {16.192130989 -15.2482341954} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10170 10200 10275 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15582 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 23035 25804 25852 25921 27763 30921 30945 32708 34744 36558 36642 36669 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4966 4969 5068 5182 5200 5224 5395 5434 5677 5686 5803 5809 9855 9894 9906 9954 10011 10086 10188 10341 10350 10371 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15093 15249 15288 15357 15396 15486 15489 15522 15549 15552 15564 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16104 16116 19000 19021 19030 19060 19090 19177 19195 19234 19276 19291 19333 19411 19633 19678 19759 19771 19789 19861 19900 21421 24142 24250 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34726 34732 36528 36588 36657 36856 38218 38707 38833 39331 40021 TCL: Reassign waters to push at step: 83000 PRESSURE: 334000 -250.405 194.603 -141.474 -219.848 216.118 -52.538 -244.385 -228.251 290.006 GPRESSURE: 334000 -158.851 273.502 66.1611 -364.858 196.723 64.6061 -214.114 -338.408 372.558 PRESSAVG: 334000 24.0138 291.542 95.2696 -11.7362 15.8088 219.99 29.87 54.0617 -60.2435 GPRESSAVG: 334000 24.1199 281.356 96.3258 -13.2711 11.8674 231.301 29.2449 47.3424 -53.5698 TIMING: 334000 CPU: 2340.22, 0.0279682/step Wall: 2340.22, 0.0279682/step, 1.30518 hours remaining, 88107 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 334000 2769.0120 12029.5268 6327.6106 241.1543 -122197.3097 1874.7798 715.1440 0.0000 30813.6025 -67426.4797 300.0582 -67210.2404 -67213.8674 300.6383 85.2398 136.8102 459736.7072 -6.8070 -5.8608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 334000 WRITING COORDINATES TO DCD FILE AT STEP 334000 WRITING COORDINATES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 334050 301.89 -32.2789 282.887 -216.296 198.158 160.963 379.876 139.083 -117.427 GPRESSURE: 334050 327.001 46.8685 269.142 -102.581 193.91 144.519 364.57 134.258 -58.9009 PRESSAVG: 334050 51.3713 148.297 76.3404 -173.996 18.4875 89.1717 85.8991 -52.4448 40.4632 GPRESSAVG: 334050 50.367 156.7 81.627 -169.48 19.858 79.371 93.933 -47.6966 38.5279 ENERGY: 334050 2765.2591 12084.6045 6340.3177 252.7114 -122480.8171 2038.4621 713.8802 0.0000 30675.4943 -67610.0878 298.7134 -67395.1854 -67393.8824 300.0580 127.5404 154.0035 460019.1925 36.7740 36.2510 TCL: membrane dimensions at step 83100: {16.2078528629 -15.2643666539} TCL: Waters to push Up: 4435 4453 4498 4540 4549 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5470 5539 5611 5737 5785 5800 5827 5836 5905 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10170 10200 10224 10242 10275 10293 10413 10431 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15582 15588 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 23035 23842 25804 25852 25921 27763 30867 30921 30945 32708 32792 34744 36558 36669 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4966 4969 5002 5068 5200 5224 5395 5425 5677 5686 5803 5809 9855 9861 9894 9906 9909 9954 10011 10086 10188 10341 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10818 10821 10977 11004 14913 14949 14955 15039 15066 15078 15093 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16068 16074 16077 16116 19000 19021 19030 19048 19060 19090 19177 19195 19234 19276 19291 19333 19411 19477 19633 19678 19771 19789 19861 19900 21421 24142 24250 24979 25393 25423 25456 26110 26293 26497 27346 27514 27598 28240 30876 30882 34726 34732 36528 36588 36657 36856 38218 38707 38833 38875 39112 39331 40021 TCL: Reassign waters to push at step: 83100 PRESSURE: 334100 270.145 -308.443 -55.5302 56.8639 -24.674 -212.136 -19.41 -391.673 -221.648 GPRESSURE: 334100 214.936 -432.007 -33.3836 6.4728 -20.5323 -263.718 -103.46 -390.605 -147.816 PRESSAVG: 334100 -40.902 -246.625 68.1632 -162.666 -24.0078 -19.462 122.077 -117.653 -42.4362 GPRESSAVG: 334100 -34.3931 -244.488 66.3425 -163.447 -27.5949 -13.682 115.514 -125.816 -45.7952 ENERGY: 334100 2782.6117 12036.1751 6316.5023 275.6698 -122498.3997 2010.3966 722.7537 0.0000 30778.3735 -67575.9170 299.7152 -67357.6966 -67368.7877 299.4926 7.9413 15.5293 460748.9827 -35.7820 -35.9278 PRESSURE: 334150 155.271 -267.518 141.453 18.6194 -539.681 -156.42 -93.4548 -348.645 297.336 GPRESSURE: 334150 211.67 -212.195 131.533 -40.4714 -514.133 -181.235 -130.414 -211.695 287.932 PRESSAVG: 334150 -43.4361 -294.395 60.1319 86.345 69.6524 0.746981 -27.7738 -162.24 119.885 GPRESSAVG: 334150 -37.4399 -296.171 62.1725 86.8657 66.3326 1.97511 -26.278 -163.629 111.262 ENERGY: 334150 2772.2648 12007.7797 6299.3997 273.0026 -122021.5236 1693.8923 723.7054 0.0000 30557.0371 -67694.4421 297.5599 -67479.6611 -67479.6751 299.2020 -29.0245 -4.8434 461084.0783 48.7004 46.7181 TCL: membrane dimensions at step 83200: {16.2104948795 -15.2680276962} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4549 4573 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5470 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 10047 10062 10161 10170 10224 10275 10413 10431 10479 10671 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19270 19318 19390 19501 19711 20071 20485 22786 23035 23842 25804 25852 25921 27763 30921 30945 32792 34633 34744 36558 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4966 4969 5068 5140 5200 5224 5323 5395 5425 5434 5635 5677 5686 5803 5809 9855 9861 9894 9906 9909 9954 10071 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15249 15288 15357 15396 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16068 16074 16077 16104 19000 19030 19048 19060 19195 19234 19276 19291 19333 19411 19477 19633 19678 19744 19771 19789 19861 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 27346 27514 28240 30876 30882 34726 34732 36528 36588 36657 38140 38218 38707 38833 38875 39112 39331 40021 TCL: Reassign waters to push at step: 83200 PRESSURE: 334200 -274.13 144.647 -201.838 181.711 -308.012 233.06 -135.634 115.771 -208.199 GPRESSURE: 334200 -200.374 -6.54931 -218.672 218.563 -251.124 96.3767 -60.5673 143.773 -205.006 PRESSAVG: 334200 -23.5312 -99.6183 -14.2292 30.3374 23.7543 -97.6136 -120.897 -232.891 -49.1311 GPRESSAVG: 334200 -29.0703 -100.641 -8.00862 26.9835 24.9944 -91.8964 -120.619 -235.816 -44.8642 ENERGY: 334200 2781.8757 11954.5834 6292.4149 245.7033 -122245.0235 1822.0958 724.6727 0.0000 30751.2459 -67672.4317 299.4510 -67457.2281 -67457.8314 298.5963 -263.4473 -218.8347 460884.6227 -16.3026 -16.3134 PRESSURE: 334250 -30.6317 70.9957 -295.314 -129.415 -86.3081 0.792863 98.6785 224.286 417.369 GPRESSURE: 334250 -25.6771 88.9092 -268.191 -165.535 -20.5583 -146.465 165.309 147.739 424.546 PRESSAVG: 334250 -11.6623 203.668 -252.16 139.302 -55.2504 99.7584 -15.5388 96.0984 -40.4858 GPRESSAVG: 334250 -10.1772 200.705 -255.171 135.85 -52.2111 84.1381 -16.5624 93.3297 -45.1924 ENERGY: 334250 2802.9592 12001.1725 6342.6289 260.4417 -122087.6602 1620.7495 716.2060 0.0000 30763.5690 -67579.9334 299.5710 -67363.7309 -67370.8833 298.9062 100.1432 126.1035 460841.0975 -35.7995 -35.8602 TCL: membrane dimensions at step 83300: {16.2401138915 -15.2528374621} TCL: Waters to push Up: 4435 4453 4498 4540 4549 4561 4573 4594 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5284 5422 5470 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10170 10224 10242 10275 10389 10413 10431 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15582 15633 15804 18952 18979 18991 19015 19117 19126 19270 19390 19501 19711 20056 20071 20485 21124 23035 23842 25804 25852 25921 27763 30921 30945 32792 34744 36558 36669 43945 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 4969 5068 5140 5200 5224 5323 5425 5434 5677 5686 5803 5809 9855 9906 9954 10071 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15093 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 16104 19000 19030 19048 19060 19177 19195 19234 19276 19291 19333 19357 19411 19633 19678 19744 19771 19789 19861 19900 20659 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34726 34732 36528 36588 36657 38218 38707 38833 38875 39331 40021 TCL: Reassign waters to push at step: 83300 PRESSURE: 334300 -364.508 483.495 -26.8919 165.362 -447.114 -278.848 143.822 146.15 -256.852 GPRESSURE: 334300 -263.615 425.12 -125.952 12.6692 -531.313 -179.827 142.237 273.66 -240.844 PRESSAVG: 334300 46.7561 194.378 -188.675 -119.06 -21.0626 -52.1755 141.408 345.025 32.1252 GPRESSAVG: 334300 63.418 190.084 -192.341 -120.297 -27.0297 -44.9105 135.858 350.634 26.049 ENERGY: 334300 2770.9293 12054.8926 6302.8095 261.3823 -122087.6751 1762.0730 735.6964 0.0000 30656.7655 -67543.1265 298.5310 -67328.5472 -67332.6482 299.3179 -356.1581 -345.2572 460950.8280 19.2729 20.8124 PRESSURE: 334350 118.338 -253.493 -106.892 -424.887 -298.488 -21.852 104.581 333.575 -244.936 GPRESSURE: 334350 45.3045 -54.8369 -152.546 -417.225 -196.874 -84.1785 82.4471 347.865 -207.958 PRESSAVG: 334350 -9.67868 231.481 -143.055 -27.1846 16.0617 -110.808 73.738 323.805 -3.1457 GPRESSAVG: 334350 -16.0141 234.117 -146.463 -27.3182 17.4266 -106.246 55.8203 326.8 0.588977 ENERGY: 334350 2755.1280 11980.3384 6325.2529 248.3292 -122284.2327 2027.5289 722.8318 0.0000 30884.8167 -67340.0068 300.7517 -67129.6703 -67116.2196 300.3057 -141.6954 -119.8427 460322.8834 1.0791 0.6672 TCL: membrane dimensions at step 83400: {16.1956274916 -15.2083552549} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4561 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5470 5539 5611 5737 5800 5827 5836 5905 6031 6061 9852 9858 9918 9960 10047 10062 10161 10224 10275 10332 10413 10431 10479 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15633 15768 15804 15828 18949 18952 18979 18991 19015 19018 19117 19126 19132 19270 19390 19501 19711 19837 20056 20071 20485 21124 23035 25804 25852 25921 27763 30921 30945 32792 32819 34744 36558 36669 43945 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4966 4969 5068 5140 5200 5224 5323 5395 5425 5434 5686 5803 5809 9855 9906 9954 10071 10086 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15066 15078 15093 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16104 16116 18982 19000 19030 19048 19060 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19861 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 27346 28240 30876 30882 34726 34732 36528 36588 36657 38218 38707 38833 38875 39331 39715 40021 TCL: Reassign waters to push at step: 83400 PRESSURE: 334400 -122.702 -152.346 -148.568 -108.564 582.565 -82.4426 -68.5541 -126.294 -354.751 GPRESSURE: 334400 -32.8198 -43.066 -138.432 -104.613 531.12 -218.794 56.3436 -46.153 -309.272 PRESSAVG: 334400 36.3872 21.6038 -99.2893 -44.2678 -21.8601 -79.8617 103.839 31.5169 -78.5031 GPRESSAVG: 334400 26.8745 24.493 -94.7785 -33.7179 -9.40399 -74.7719 113.603 23.8487 -81.3005 ENERGY: 334400 2752.9376 12011.0560 6325.6053 246.6214 -122247.7502 2093.8810 724.3796 0.0000 30870.9035 -67222.3658 300.6162 -67006.9089 -67009.3516 300.7504 35.0372 63.0093 460119.3708 -21.3253 -21.2767 PRESSURE: 334450 -57.1931 -52.0266 475.956 59.7017 -109.777 458.667 287.711 123.273 132.092 GPRESSURE: 334450 31.442 -159.947 464.988 -83.7798 -81.1049 573.82 204.107 227.886 61.9349 PRESSAVG: 334450 -4.18786 -147.508 137.568 -51.0027 -52.9565 50.2551 55.5604 -140.563 -27.8639 GPRESSAVG: 334450 -2.038 -161.326 146.352 -53.1398 -58.6467 40.2403 48.853 -133.941 -26.6482 ENERGY: 334450 2816.4760 12137.8922 6379.7172 258.6364 -122181.5317 1938.7432 719.4907 0.0000 30736.8926 -67193.6835 299.3113 -66975.2377 -66988.8593 301.0675 -11.6261 4.0907 460221.8402 -28.3361 -29.1110 TCL: membrane dimensions at step 83500: {16.1781779142 -15.2070705651} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4561 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5533 5539 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10170 10224 10275 10332 10413 10431 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15291 15300 15414 15441 15582 15633 15804 15828 18949 18952 18979 18991 19015 19018 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 23035 25804 25852 25921 27763 30921 30945 32708 32792 34633 34744 36558 36669 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4966 5068 5140 5200 5224 5323 5425 5677 5686 5803 5809 9855 9906 9909 9954 10071 10086 10188 10287 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15486 15489 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16104 16116 19030 19048 19060 19090 19177 19183 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19861 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 27346 28240 30876 30882 34726 34732 36528 36588 36657 38218 38707 38833 38875 39331 39715 40021 TCL: Reassign waters to push at step: 83500 PRESSURE: 334500 -226.422 -203.967 327.838 -209.219 601.395 565.243 -83.179 280.794 4.42795 GPRESSURE: 334500 -150.844 -25.5164 382.226 -243.498 569.885 588.193 -64.788 296.14 -23.0723 PRESSAVG: 334500 -96.0469 -324.75 321.301 -276.357 123.287 360.165 20.7899 48.9964 49.1428 GPRESSAVG: 334500 -93.0517 -317.996 311.093 -275.214 117.158 368.613 23.7901 50.5539 48.0807 TIMING: 334500 CPU: 2354.24, 0.0280324/step Wall: 2354.24, 0.0280324/step, 1.30429 hours remaining, 87798 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 334500 2805.4308 11973.9868 6308.5267 265.1673 -122151.6008 1926.5370 725.4659 0.0000 30883.2676 -67263.2187 300.7366 -67050.6702 -67042.3107 300.3977 126.4669 131.9898 460752.3156 25.4610 24.0623 PRESSURE: 334550 343.231 -222.112 15.3787 -94.9846 -204.869 546.315 -20.8289 327.685 435.988 GPRESSURE: 334550 368.935 -147.549 -19.9774 -80.0019 -141.287 485.289 187.872 262.45 409.447 PRESSAVG: 334550 16.7239 -110.892 93.5724 -88.5213 -29.5623 447.205 -158.075 199.946 -5.7277 GPRESSAVG: 334550 4.79936 -109.89 100.691 -89.8573 -19.4511 448.461 -143.762 202.569 -4.89481 ENERGY: 334550 2716.3985 11953.6090 6364.1798 266.1479 -122133.5901 1909.1833 726.5037 0.0000 30815.9510 -67381.6169 300.0811 -67169.2941 -67157.0755 300.6548 191.4499 212.3652 461201.7549 -6.1887 -6.5155 TCL: membrane dimensions at step 83600: {16.182445652 -15.2289974313} TCL: Waters to push Up: 4435 4453 4498 4540 4561 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5539 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10413 10431 10479 10671 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15633 15804 15828 18979 18991 19015 19018 19117 19126 19132 19270 19390 19501 19711 19837 20056 20071 20485 23035 25804 25852 25921 27763 30921 30945 32792 34633 34744 36558 36669 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4966 4969 5068 5140 5182 5200 5224 5323 5425 5434 5677 5686 5803 5809 9855 9894 9906 9909 9954 10071 10086 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15093 15186 15249 15288 15357 15396 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16068 16074 16077 16083 16104 16116 18982 19000 19030 19048 19060 19090 19177 19183 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19861 20659 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 27346 27598 28240 30876 30882 34726 34732 36528 36588 36657 38218 38707 38833 38875 39331 39715 40021 TCL: Reassign waters to push at step: 83600 PRESSURE: 334600 225.405 49.359 -698.303 14.8125 277.719 -407.703 -229.618 -289.44 117.854 GPRESSURE: 334600 233.065 75.0947 -696.661 -62.8449 376.635 -419.117 -316.812 -290.033 93.4869 PRESSAVG: 334600 -16.3821 5.92679 -209.936 39.1073 -78.2705 9.09386 62.4659 -58.559 94.2048 GPRESSAVG: 334600 -14.1187 4.52994 -220.703 37.4872 -84.5431 3.69601 55.5349 -63.3454 99.7874 ENERGY: 334600 2737.5602 12021.6312 6288.4665 234.1444 -122333.2077 2132.4831 766.8634 0.0000 30782.0995 -67369.9593 299.7515 -67153.5315 -67159.1773 300.4241 206.9925 234.3956 460442.1897 -0.1492 0.3752 PRESSURE: 334650 14.1239 -17.1607 -851.074 -275.808 -597.02 -660.705 -133.8 -382.439 178.521 GPRESSURE: 334650 -35.1515 109.359 -741.294 -160.183 -473.248 -516.277 -12.588 -475.848 161.552 PRESSAVG: 334650 17.5819 150.005 -590.706 -6.91894 -18.4588 -376.742 48.5945 -151.071 -30.5262 GPRESSAVG: 334650 12.5821 145.348 -586.788 -5.0916 -12.5983 -374.195 35.8427 -156.111 -34.8553 ENERGY: 334650 2725.7485 11941.4485 6322.1224 253.0952 -122225.3414 1971.0705 710.0013 0.0000 30816.4154 -67485.4397 300.0856 -67273.7783 -67259.7605 299.9805 -134.7920 -115.6159 461196.5481 -10.4677 -11.6238 TCL: membrane dimensions at step 83700: {16.16666316 -15.2880491782} TCL: Waters to push Up: 4435 4453 4498 4573 4594 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5281 5284 5422 5533 5539 5611 5737 5785 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10275 10413 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15633 15804 15828 18979 18991 19015 19018 19117 19126 19270 19390 19501 19711 19837 20056 20071 20485 21124 23035 25804 25852 25921 27763 30921 30945 34633 34744 36558 36642 36669 43945 44644 47077 47149 TCL: Waters to push Down: 4444 4552 4585 4603 4651 4654 4681 4777 4807 4819 4855 4897 4909 4966 4969 5068 5140 5182 5200 5224 5395 5425 5434 5677 5686 5803 5809 9855 9894 9906 9909 9954 10071 10188 10287 10341 10350 10383 10455 10461 10464 10551 10554 10560 10563 10584 10590 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16068 16074 16077 16104 16116 19000 19030 19048 19060 19090 19147 19177 19183 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19900 20659 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26113 26293 26497 27346 27598 28240 30876 30882 34726 34732 36528 36588 36657 38218 38707 38833 38875 39112 39331 39715 39739 40021 43678 TCL: Reassign waters to push at step: 83700 PRESSURE: 334700 -105.483 288.097 333.885 81.6673 -84.4884 -220.892 532.937 93.8538 -108.118 GPRESSURE: 334700 -127.926 252.47 259.576 256.861 -59.3518 -142.273 338.952 179.469 -86.2036 PRESSAVG: 334700 -28.0384 226.947 -94.2941 -42.0876 97.1198 -100.814 325.346 199.137 113.085 GPRESSAVG: 334700 -26.9724 221.048 -94.9186 -24.4483 97.7721 -100.567 341.094 212.53 112.414 ENERGY: 334700 2786.3525 12007.1184 6324.7720 255.4753 -122290.9619 1931.0865 746.2799 0.0000 30692.9230 -67546.9542 298.8831 -67331.8387 -67332.8505 299.5610 -99.3631 -91.1606 460265.7082 60.7221 61.0712 PRESSURE: 334750 -195.798 -63.9314 -85.5549 39.3722 -31.7177 144.876 -352.036 235.185 579.208 GPRESSURE: 334750 -137.592 -104.787 -165.914 -84.1444 93.6067 70.1811 -244.751 192.216 520.725 PRESSAVG: 334750 -37.1394 103.051 215.637 27.4884 -35.5942 186.269 182.978 431.728 -36.8036 GPRESSAVG: 334750 -31.2731 108.073 219.578 17.3208 -39.628 187.528 175.89 417.462 -29.219 ENERGY: 334750 2735.0213 11937.6581 6358.5823 261.6809 -122278.8894 1991.2075 746.1090 0.0000 30703.0142 -67545.6161 298.9814 -67327.8585 -67338.5473 299.8910 117.2307 158.9131 459963.5007 -36.5124 -33.3733 TCL: membrane dimensions at step 83800: {16.1642883954 -15.2996694547} TCL: Waters to push Up: 4435 4453 4465 4498 4549 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5281 5284 5422 5533 5539 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10413 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15633 15804 15828 18952 18979 18991 19015 19018 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 22786 23035 25804 25852 25921 27763 30921 30945 34633 34744 36558 36669 43945 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4738 4741 4777 4819 4855 4897 4909 4966 4969 5068 5140 5200 5224 5323 5425 5434 5677 5686 5803 9855 9894 9906 9909 9954 10071 10086 10188 10287 10341 10350 10383 10455 10461 10464 10551 10554 10560 10563 10584 10590 10617 10623 10698 10722 10821 10977 11004 11229 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16068 16074 16077 16104 16116 19000 19021 19030 19048 19060 19090 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19900 21421 22231 24142 24250 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34726 34732 36528 36588 36657 38218 38707 38833 38875 39331 39715 39739 40021 TCL: Reassign waters to push at step: 83800 PRESSURE: 334800 107.391 157.015 224.686 330.764 -258.363 175.482 -130.326 -8.52641 521.658 GPRESSURE: 334800 89.1139 149.949 107.71 411.438 -195.199 114.367 -110.361 42.7362 551.63 PRESSAVG: 334800 -14.787 15.8302 106.447 166.684 -42.116 275.317 -219.338 210.988 62.2745 GPRESSAVG: 334800 -21.2909 19.2302 111.381 178.161 -31.9105 279.969 -221.129 205.511 61.0877 ENERGY: 334800 2774.3871 12037.4046 6298.8528 260.8102 -122539.4386 1984.0812 715.5383 0.0000 30814.4250 -67653.9395 300.0663 -67438.5263 -67440.2877 299.0676 123.5619 148.5150 459759.0663 1.7905 2.6287 PRESSURE: 334850 7.58514 -120.314 -175.743 185.658 224.851 5.17077 -169.179 -159.756 314.363 GPRESSURE: 334850 120.261 -182.891 -129.006 138.285 165.52 145.613 -193.482 -171.369 319.96 PRESSAVG: 334850 74.0039 -82.2359 -83.3126 198.95 -62.0737 128.305 -247.94 -105.803 -11.5068 GPRESSAVG: 334850 79.4683 -78.9497 -83.759 194.805 -67.1044 126.353 -249.273 -99.443 -5.17386 ENERGY: 334850 2782.9785 12170.6114 6326.8492 269.5937 -122439.5045 1873.2398 747.5143 0.0000 30675.1379 -67593.5797 298.7099 -67378.9564 -67379.4253 299.5506 182.2663 201.9136 459094.6893 0.1411 2.3967 TCL: membrane dimensions at step 83900: {16.245795215 -15.2778955581} TCL: Waters to push Up: 4435 4453 4498 4549 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5281 5284 5422 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10332 10413 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15300 15414 15441 15582 15588 15633 15804 15828 18952 18979 18991 19015 19018 19117 19126 19270 19390 19501 19711 20056 20071 20485 21124 23035 23842 25804 25852 25921 27763 30867 30921 30945 34744 36558 36642 36669 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4777 4819 4897 4909 4966 5068 5140 5182 5200 5224 5323 5395 5425 5434 5677 5686 5803 5809 9855 9894 9906 9954 10071 10086 10188 10287 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 11229 14913 14949 14955 15039 15066 15078 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15612 15615 15654 15825 15909 15984 16068 16074 16077 16116 18982 19000 19030 19048 19060 19090 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19900 21421 22231 24142 24250 24403 24979 25393 25423 25456 26293 26497 27346 27514 28240 30876 30882 34726 34732 36528 36588 36657 36856 38218 38833 38875 39331 39715 39739 40021 TCL: Reassign waters to push at step: 83900 PRESSURE: 334900 67.8918 -298.06 -91.4508 -408.103 -8.6673 -283.01 43.2038 -113.843 193.714 GPRESSURE: 334900 26.9773 -420.613 -175.899 -235.275 25.6386 -312.427 108.713 -125.551 257.027 PRESSAVG: 334900 -45.4315 -182.443 -149.115 -46.4725 16.1796 117.196 -76.1565 136.309 8.45642 GPRESSAVG: 334900 -43.0175 -202.711 -157.997 -44.1458 12.6417 115.951 -63.0362 130.334 10.562 ENERGY: 334900 2703.1076 12001.8298 6330.6000 266.2259 -122213.1846 1928.0867 724.3099 0.0000 30530.4157 -67728.6090 297.3006 -67510.3341 -67524.8689 298.4737 84.3128 103.2143 459600.0144 -6.9318 -6.6046 PRESSURE: 334950 97.5671 41.4476 42.8868 -345.605 286.277 6.64374 172.674 104.772 36.9574 GPRESSURE: 334950 89.5282 15.6287 6.62808 -319.288 360.398 93.2332 112.715 207.514 14.6197 PRESSAVG: 334950 92.0606 -39.72 -33.5154 -304.425 -17.7338 15.2236 148.178 211.749 43.9056 GPRESSAVG: 334950 89.2133 -23.4623 -35.4199 -304.353 -7.20704 20.8257 145.849 209.71 43.5382 ENERGY: 334950 2749.0755 12025.1208 6315.2960 263.8532 -122549.2751 2273.3471 718.0823 0.0000 30538.0158 -67666.4843 297.3746 -67451.0528 -67454.9909 298.9232 140.2672 154.8485 458825.7219 39.4108 41.8482 TCL: membrane dimensions at step 84000: {16.2539481961 -15.2593716424} TCL: Waters to push Up: 4435 4453 4465 4498 4549 4573 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 10047 10062 10161 10224 10242 10275 10332 10413 10431 10479 10608 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15768 15804 15828 18952 18979 18991 19015 19018 19117 19126 19270 19390 19501 19711 19837 20056 20071 20485 21124 23035 25804 25852 25921 27763 30867 30921 30945 34633 34744 36558 36642 36669 36720 43894 43945 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4552 4585 4603 4651 4654 4681 4777 4807 4819 4897 4909 4966 5068 5140 5200 5224 5323 5425 5677 5686 5803 5809 9855 9894 9906 9909 9954 10071 10086 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10722 10821 10977 11004 11229 14913 14949 14955 15039 15066 15078 15249 15288 15357 15396 15420 15486 15489 15522 15549 15552 15564 15615 15678 15711 15825 15909 15984 16068 16074 16077 16116 19000 19030 19048 19060 19150 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19900 20659 20989 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34726 34732 36528 36588 36657 36856 38218 38833 38875 39331 39715 39739 40021 TCL: Reassign waters to push at step: 84000 WRITING COORDINATES TO DCD FILE AT STEP 335000 WRITING COORDINATES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 335000 -21.1834 -106.598 -414.476 -342.32 -21.8105 378.558 -210.79 75.8117 -507.511 GPRESSURE: 335000 -19.8855 -255.202 -313.414 -431.86 -99.2428 221.726 -201.781 33.1416 -361.819 PRESSAVG: 335000 3.3428 106.635 37.6165 -219.795 -3.49113 207.323 178.889 63.5872 85.9077 GPRESSAVG: 335000 8.59709 116.453 42.3066 -228.771 -6.15664 204.837 178.493 76.3914 90.3404 TIMING: 335000 CPU: 2368.36, 0.0282496/step Wall: 2368.36, 0.0282496/step, 1.31047 hours remaining, 88066 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 335000 2754.1260 12008.9987 6307.7205 254.1822 -122179.3055 1872.2543 720.2202 0.0000 30582.2037 -67679.5999 297.8049 -67467.8272 -67459.3170 298.1289 -183.5017 -160.3156 459843.3754 28.5865 30.9270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 PRESSURE: 335050 311.478 -173.407 -138.672 -42.8472 333.208 182.657 -109.911 -116.694 -420.404 GPRESSURE: 335050 329.042 -106.398 -66.5532 20.4698 328.926 195.374 -164.872 -86.4019 -382.812 PRESSAVG: 335050 120.305 -102.073 -243.148 -169.417 75.2238 331.079 -73.6422 -62.4418 -43.6916 GPRESSAVG: 335050 117.455 -112.593 -223.938 -150.783 77.8583 327.132 -84.9452 -59.7812 -48.8948 ENERGY: 335050 2725.7083 12118.7578 6304.7481 235.8211 -122358.1493 1904.2931 738.2414 0.0000 30655.9535 -67674.6260 298.5231 -67461.2567 -67457.9170 298.7092 74.7606 91.7186 460509.0454 50.6125 48.8063 TCL: membrane dimensions at step 84100: {16.2935018263 -15.2394446391} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4549 4561 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10389 10413 10431 10479 10608 10671 10740 10779 10782 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15300 15414 15441 15582 15588 15633 15804 18952 18979 18991 19015 19018 19117 19126 19132 19270 19390 19501 19711 19837 20056 20071 20485 21124 23035 25804 25852 25921 27763 30867 30921 30945 32792 34633 34744 36558 36642 36669 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 4966 5068 5140 5200 5221 5224 5323 5425 5686 5803 5809 9855 9861 9906 9954 10071 10086 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10722 10821 10977 11004 11229 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15615 15678 15825 15909 15984 16068 16074 16077 16104 16116 19000 19030 19048 19060 19150 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19900 20659 20989 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26746 27346 28240 30876 30882 34726 34732 36528 36588 36657 36856 38218 38833 38875 39331 39715 39739 40021 TCL: Reassign waters to push at step: 84100 PRESSURE: 335100 -121.901 -245.69 129.901 247.614 -308.806 -303.494 -248.281 -50.6339 -40.1408 GPRESSURE: 335100 -7.39637 -259.442 3.56375 393.747 -250.343 -277.984 -243.27 -76.2631 -152.282 PRESSAVG: 335100 -9.29027 -176.18 157.344 161.981 -22.605 -73.0809 -52.1282 -116.783 106.674 GPRESSAVG: 335100 -7.16083 -162.639 152.832 154.83 -26.1329 -63.2459 -38.9447 -131.281 102.358 ENERGY: 335100 2793.4977 12004.1854 6388.4397 262.0078 -122356.3579 1855.2602 722.1237 0.0000 30694.9365 -67635.9068 298.9027 -67420.6500 -67426.8374 298.5228 -156.9495 -136.6736 461405.2522 24.9262 23.0214 PRESSURE: 335150 5.61589 137.54 162.808 324.296 48.5377 -501.532 -307.307 115.106 -117.893 GPRESSURE: 335150 -38.8408 123.907 109.345 231.86 190.983 -452.673 -249.902 40.1042 -143.795 PRESSAVG: 335150 -66.1201 -127.768 138.525 231.661 -112.516 -327.808 -330.328 111.91 -92.9075 GPRESSAVG: 335150 -65.8947 -126.138 136.579 226.871 -108.907 -332.06 -337.279 114.703 -91.9244 ENERGY: 335150 2725.2295 11986.2048 6326.6547 251.6382 -122398.1533 2061.6669 752.6235 0.0000 30825.1247 -67469.0110 300.1705 -67252.4681 -67264.0195 299.3959 -21.2464 2.7826 461751.6830 -90.5145 -88.9087 TCL: membrane dimensions at step 84200: {16.2720144423 -15.1940704422} TCL: Waters to push Up: 4435 4453 4465 4498 4549 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10389 10413 10479 10608 10671 10779 14871 14874 14880 14889 14925 14928 14967 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18952 18979 18991 19015 19018 19117 19126 19132 19270 19390 19501 19711 19837 20056 20071 20485 21124 23035 25804 25852 25921 27763 30867 30921 30945 32792 34633 34744 36558 36669 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4738 4777 4819 4897 4909 4966 5068 5140 5200 5221 5224 5323 5425 5803 5809 9855 9906 9954 10071 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 16116 19000 19030 19060 19150 19177 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19861 20659 20989 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 26746 27346 27598 28240 30876 30882 34726 34732 36528 36588 36657 36856 38218 38833 38875 39331 39715 39739 40021 TCL: Reassign waters to push at step: 84200 PRESSURE: 335200 306.624 248.514 217.464 171.07 112.05 59.3431 -118.54 484.169 -408.613 GPRESSURE: 335200 245.153 161.735 168.104 301.668 84.734 93.9371 52.7111 322.102 -275.368 PRESSAVG: 335200 -4.1948 253.446 144.341 244.627 46.3239 -395.889 -269.829 169.425 4.15077 GPRESSAVG: 335200 -3.1698 245.022 151.636 242.056 49.1302 -396.572 -257.329 168.774 2.64297 ENERGY: 335200 2712.5024 12001.9938 6356.0642 244.8734 -122014.6311 1840.1153 728.1999 0.0000 30710.5777 -67420.3045 299.0550 -67205.6603 -67209.0343 299.5563 3.3537 18.1730 462048.0332 15.4266 16.2011 PRESSURE: 335250 -375.244 -13.0549 210.454 -69.9025 306.933 498.223 249.632 572.617 -284.104 GPRESSURE: 335250 -404.427 39.3453 181.344 -64.5022 451.256 565.21 363.28 554.251 -287.983 PRESSAVG: 335250 -14.7211 180.253 123.847 120.404 0.986425 128.422 21.2173 399.955 -26.9083 GPRESSAVG: 335250 -13.1887 182.073 116.494 121.38 -6.96104 134.675 16.0215 405.348 -22.5067 ENERGY: 335250 2730.5182 11993.1835 6367.5151 272.4222 -122399.0378 2008.3258 719.5935 0.0000 30825.8818 -67481.5978 300.1778 -67267.4917 -67267.8073 298.6250 -117.4716 -80.3847 461958.3487 -13.5476 -14.2188 TCL: membrane dimensions at step 84300: {16.2761745983 -15.1541037192} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4549 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5533 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10389 10413 10431 10479 10608 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18979 18991 19015 19018 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 23035 23842 25804 25852 25921 26512 27763 30867 30921 30945 32792 34744 36558 36642 36669 43894 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 4966 5068 5140 5200 5221 5323 5425 5686 5803 5809 9855 9894 9906 9954 10071 10188 10287 10341 10350 10383 10455 10461 10464 10551 10554 10560 10563 10596 10617 10623 10698 10722 10821 10977 11004 11229 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 19000 19030 19060 19177 19234 19246 19276 19291 19333 19357 19411 19477 19546 19633 19678 19744 19771 19789 19861 19900 20989 21421 24142 24250 24403 24979 25393 25423 25456 26110 26293 26497 27346 27514 27598 28240 30876 30882 32894 34726 34732 36528 36588 36657 36856 38218 38833 38875 39331 39715 40021 TCL: Reassign waters to push at step: 84300 PRESSURE: 335300 602.253 95.2742 -425.095 85.1032 -416.427 294.864 -305.596 -11.2515 468.356 GPRESSURE: 335300 559.984 250.185 -444.994 -22.3985 -303.055 308.315 -321.725 -34.2064 478.704 PRESSAVG: 335300 62.941 92.7413 -193.137 69.4387 -36.8176 299.554 -99.6972 110.559 12.8434 GPRESSAVG: 335300 63.7765 92.3793 -195.939 70.2991 -31.4007 311.146 -100.347 108.183 6.74637 ENERGY: 335300 2822.1612 11954.9097 6360.2918 255.9473 -122312.3688 2096.1048 708.8736 0.0000 30624.7670 -67489.3135 298.2194 -67273.9886 -67278.5778 299.7430 218.0609 245.2111 460799.0928 12.9889 13.0407 PRESSURE: 335350 122.056 -92.0017 -296.14 131.055 71.1567 89.1651 -148.017 -174.69 -183.604 GPRESSURE: 335350 99.5024 -68.241 -365.361 121.9 54.9752 100.347 -175.439 -272.08 -71.8914 PRESSAVG: 335350 -64.8741 -121.443 -165.383 -6.14235 -37.1489 346.904 -4.69805 16.694 35.6587 GPRESSAVG: 335350 -66.7708 -118.237 -163.863 -9.70387 -43.6643 325.917 -5.11603 19.5285 38.376 ENERGY: 335350 2714.0344 12090.5181 6347.2215 251.1995 -122327.0078 1988.6712 750.3407 0.0000 30718.0014 -67467.0211 299.1273 -67250.9443 -67261.9076 299.7689 3.2030 27.5287 460239.6639 -22.1214 -24.0197 LDB: TIME 2388.6 LOAD: AVG 2.59585 MAX 2.72865 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693587 LDB: TIME 2388.6 LOAD: AVG 2.59585 MAX 2.64498 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.693587 TCL: membrane dimensions at step 84400: {16.3229946863 -15.2036602301} TCL: Waters to push Up: 4435 4453 4465 4498 4549 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10389 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15036 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 23035 23842 25804 25852 25921 27763 30867 30921 30945 34633 34744 36558 36642 36669 36720 43894 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 4966 5068 5140 5200 5221 5323 5395 5425 5803 5809 9855 9861 9894 9906 9954 10011 10071 10188 10287 10341 10350 10383 10455 10461 10464 10551 10554 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 11229 14913 14949 15039 15066 15078 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15615 15678 15711 15825 15909 15984 16068 16074 16077 16104 19000 19030 19048 19060 19177 19195 19234 19276 19291 19333 19357 19411 19633 19678 19771 19789 19900 20989 21421 22231 24142 24250 24979 25393 25423 25456 26110 26113 26293 26497 26746 27346 27514 27598 28240 30876 30882 34726 34732 36528 36588 36657 36856 38218 38833 38875 39331 39715 40021 TCL: Reassign waters to push at step: 84400 PRESSURE: 335400 -80.9725 -151.023 566.105 132.301 480.955 -345.375 243.539 -181.541 162.045 GPRESSURE: 335400 69.6773 -135.304 618.104 7.02816 448.431 -285.829 73.8419 -224.421 72.3761 PRESSAVG: 335400 34.6344 -172.242 71.8869 105.429 -51.6803 -123.088 -18.4954 -193.22 27.4816 GPRESSAVG: 335400 40.3708 -172.532 65.3281 103.793 -52.2685 -113.663 -17.6456 -195.458 20.9804 ENERGY: 335400 2792.2735 11902.1614 6339.2247 236.8512 -122420.5532 1993.5417 728.8026 0.0000 30891.6737 -67536.0245 300.8185 -67320.6109 -67322.6818 299.7142 187.3424 196.8280 460225.8096 3.4786 3.0276 PRESSURE: 335450 248.325 -201.35 366.597 -63.5734 -643.642 -305.727 -68.6066 -1.83052 260.004 GPRESSURE: 335450 211.263 31.8919 371.479 -212.213 -451.478 -535.247 -6.41731 101.256 220.237 PRESSAVG: 335450 33.8126 -116.238 290.726 87.3216 -31.124 -341.575 -160.377 -82.5796 -28.4838 GPRESSAVG: 335450 30.3974 -117.869 290.266 80.7039 -28.7025 -344.81 -169.451 -97.3124 -26.4331 ENERGY: 335450 2757.3152 11947.5861 6399.6054 239.8374 -122191.6902 1838.2523 721.2139 0.0000 30662.4772 -67625.4027 298.5866 -67412.2785 -67405.9672 299.6057 -45.1045 -6.6592 461168.0447 -8.5984 -8.2461 TCL: membrane dimensions at step 84500: {16.3441872933 -15.2245181564} TCL: Waters to push Up: 4435 4453 4465 4498 4549 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5170 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10125 10161 10200 10224 10242 10275 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15030 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 20056 20071 20485 21124 23035 25804 25852 25921 27763 30867 30921 30945 34633 34744 36558 36642 36669 36720 39217 43894 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 5068 5140 5200 5221 5323 5425 5803 5809 9855 9894 9906 9954 10071 10188 10287 10341 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 11229 14913 14949 15039 15066 15078 15186 15249 15288 15396 15420 15486 15522 15549 15552 15564 15615 15669 15678 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19048 19060 19090 19177 19195 19234 19276 19291 19333 19357 19411 19633 19678 19744 19771 19789 19861 20989 21421 22231 24142 24250 24403 24979 25393 25423 25456 26110 26113 26293 26497 27346 27598 28240 30876 30882 34726 34732 36528 36588 36657 36856 38833 38875 39331 39715 40021 TCL: Reassign waters to push at step: 84500 PRESSURE: 335500 53.2415 -384.621 298.321 -306.913 214.238 -98.3169 -8.43127 256.755 142.542 GPRESSURE: 335500 19.2722 -422.354 355.556 -254.026 235.446 -183.946 -6.87316 298.816 222.489 PRESSAVG: 335500 -49.6049 -211.504 205.48 -74.7833 -4.41384 -298.998 -199.921 63.3848 -24.3101 GPRESSAVG: 335500 -46.7569 -203.201 210.743 -68.252 -11.3591 -303.555 -202.352 68.216 -18.985 TIMING: 335500 CPU: 2382.49, 0.0282493/step Wall: 2382.49, 0.0282493/step, 1.30653 hours remaining, 87829 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 335500 2723.1200 11965.7411 6335.1650 261.2908 -122541.8859 1990.9026 713.8170 0.0000 30933.8630 -67617.9865 301.2293 -67405.9217 -67398.6723 299.3280 136.6739 159.0690 461322.9630 -26.1096 -25.7003 PRESSURE: 335550 0.172145 217.157 -34.2366 134.042 -349.877 70.5096 216.495 162.956 -106.136 GPRESSURE: 335550 99.9173 125.477 -52.0323 51.5617 -360.711 107.467 275.692 49.8994 -142.648 PRESSAVG: 335550 110.318 -67.7762 56.9311 -50.1355 -80.4923 -95.8758 46.51 96.0233 16.8043 GPRESSAVG: 335550 107.451 -81.3488 46.4893 -51.126 -69.9596 -100.982 43.9305 116.237 11.5849 ENERGY: 335550 2765.8121 12003.2623 6355.1686 245.0553 -122351.5079 1904.8632 728.4502 0.0000 30680.0095 -67668.8868 298.7573 -67458.2358 -67445.0975 299.2821 -151.9468 -134.4806 461891.2752 15.5432 16.3588 TCL: membrane dimensions at step 84600: {16.3115652977 -15.2430176158} TCL: Waters to push Up: 4435 4453 4465 4540 4549 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10332 10389 10413 10431 10479 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20056 20071 20485 21124 22786 23035 23842 25804 25852 25921 27763 30702 30867 30921 30945 34633 34744 36558 36642 36669 36720 43894 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4702 4738 4741 4777 4807 4819 4897 4909 5068 5140 5200 5221 5323 5425 5608 5803 5809 9855 9894 9906 9954 10071 10188 10287 10341 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10722 10818 10821 10977 11004 11229 14913 14949 15039 15066 15078 15186 15249 15288 15357 15396 15486 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16068 16074 16077 16104 19000 19021 19030 19048 19060 19090 19177 19195 19234 19276 19291 19333 19357 19411 19546 19633 19678 19717 19744 19771 19789 19900 20659 20989 21421 22231 24142 24250 24403 24979 25423 25456 26110 26113 26293 26497 26746 27346 28240 30876 30882 34726 34732 36528 36588 36657 36856 38707 38833 38875 39331 39715 40021 TCL: Reassign waters to push at step: 84600 PRESSURE: 335600 -157.883 -25.325 -556.33 -177.109 173.867 -280.481 -134.968 -284.876 568.732 GPRESSURE: 335600 -155.412 -138.476 -491.521 -202.025 135.599 -283.039 -14.8398 -344.905 623.436 PRESSAVG: 335600 29.7233 77.4623 -185.313 -55.7806 120.856 68.2512 132.628 86.4912 71.9419 GPRESSAVG: 335600 28.1486 64.645 -178.097 -56.6382 108.722 76.5591 133.051 75.2312 74.4423 ENERGY: 335600 2710.9227 11964.9986 6324.7811 268.1882 -122446.6902 1922.6239 723.2148 0.0000 30846.6991 -67685.2619 300.3805 -67467.4788 -67480.7025 298.5135 194.9054 201.2076 461786.5052 74.1739 70.4375 PRESSURE: 335650 -30.7587 137.56 -319.842 59.2403 -99.475 310.874 22.169 -39.8081 123.751 GPRESSURE: 335650 -54.1846 88.7539 -285.684 69.0655 -12.2948 328.131 49.6131 -70.1238 195.742 PRESSAVG: 335650 57.1817 66.3661 -384.43 -45.5656 -66.505 264.004 100.694 48.948 53.0889 GPRESSAVG: 335650 60.4385 73.9724 -386.17 -48.4829 -68.7103 267.49 112.679 37.6747 56.1418 ENERGY: 335650 2826.0877 11869.8075 6323.9572 249.8964 -122484.8374 2011.4103 716.4617 0.0000 30746.0829 -67741.1336 299.4008 -67525.2976 -67530.4029 298.4355 -2.1607 43.0875 461967.6323 14.5885 15.9567 TCL: membrane dimensions at step 84700: {16.2909892414 -15.3007651359} TCL: Waters to push Up: 4435 4453 4498 4540 4549 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 15054 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15780 15804 15828 18949 18979 18991 19015 19117 19126 19270 19390 19501 19711 20071 20485 21124 23035 23842 25804 25852 25921 27763 30867 30921 30945 32792 34633 34744 36558 36669 36720 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 4966 5068 5140 5200 5221 5224 5323 5395 5425 5686 5803 5809 9855 9894 9906 9954 10071 10188 10287 10341 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15078 15249 15288 15396 15420 15486 15522 15549 15552 15564 15615 15678 15825 15909 15984 16068 16074 16077 16104 19000 19021 19030 19048 19060 19090 19177 19195 19234 19276 19291 19333 19357 19411 19546 19633 19678 19744 19771 19789 20989 21421 22231 24142 24250 24403 24979 25423 25456 26113 26293 26497 26746 27346 27598 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 38833 38875 39331 39715 40021 TCL: Reassign waters to push at step: 84700 PRESSURE: 335700 -69.4674 -167.036 141.775 -123.32 450.371 372.856 -63.8375 -125.066 -79.7458 GPRESSURE: 335700 -84.92 -237.619 66.7268 -147.229 422.331 372.014 -103.978 -120.799 16.5989 PRESSAVG: 335700 -109.038 -39.2032 -80.7275 -66.7173 -77.3743 275.428 -66.9396 -155.357 -63.4075 GPRESSAVG: 335700 -117.731 -44.0746 -88.5767 -57.4082 -71.3776 277.548 -66.4983 -153.407 -62.9802 ENERGY: 335700 2722.7035 11987.1713 6349.0402 255.8965 -122660.9532 2145.7218 712.7214 0.0000 30819.5436 -67668.1549 300.1161 -67452.2260 -67458.6344 298.0271 100.3858 118.0033 462644.8734 -83.2734 -84.0295 PRESSURE: 335750 -973.22 73.3291 544.717 295.815 -394.033 -254.499 151.425 -278.924 -853.349 GPRESSURE: 335750 -951.718 -14.5837 528.668 238.283 -506.986 -154.971 59.2895 -297.993 -723.196 PRESSAVG: 335750 -102.311 -276.515 179.27 -127.722 50.249 60.0318 -125.24 -265.09 -24.0169 GPRESSAVG: 335750 -98.7566 -272.543 175.066 -150.805 42.31 46.3988 -131.708 -276.291 -20.1056 ENERGY: 335750 2791.5292 11952.9281 6258.2948 255.6765 -122085.2123 1690.2131 704.5729 0.0000 30885.0931 -67546.9047 300.7544 -67327.3013 -67347.9156 300.1619 -740.2006 -727.2999 463358.0574 -25.3597 -25.5174 TCL: membrane dimensions at step 84800: {16.2981936289 -15.3203431341} TCL: Waters to push Up: 4435 4453 4540 4549 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 10047 10062 10161 10200 10224 10242 10275 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 21124 23035 23656 23842 25804 25852 25921 27763 30702 30867 30921 30945 32792 34633 34744 36558 36642 36669 36720 39217 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4681 4702 4738 4741 4777 4819 4897 4909 5068 5140 5200 5221 5323 5425 5686 5803 5809 9855 9894 9906 9909 9954 10011 10071 10188 10287 10341 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15039 15066 15078 15186 15249 15288 15396 15420 15486 15522 15549 15552 15564 15615 15654 15669 15678 15825 15909 15984 16068 16074 16077 16104 18982 19000 19030 19048 19060 19177 19195 19234 19276 19291 19333 19411 19546 19633 19678 19771 19789 19900 21421 24142 24250 24403 24979 25393 25423 25456 26113 26293 26497 26746 27346 27514 28240 30876 30882 34726 34732 36528 36588 36657 36856 38833 38875 39331 39715 40021 TCL: Reassign waters to push at step: 84800 PRESSURE: 335800 416.136 -486.492 470.809 -247.178 124.429 128.186 99.4351 340.36 227.904 GPRESSURE: 335800 383.38 -418.7 373.56 -14.2633 162.037 205.91 159.429 456.591 297.516 PRESSAVG: 335800 48.1438 -323.955 544.525 -33.7022 -59.51 -0.0241694 118.533 109.224 -63.5008 GPRESSAVG: 335800 50.2644 -322.208 545.18 -1.63459 -54.8667 8.16269 111.774 120.8 -64.8128 ENERGY: 335800 2850.5652 12031.2926 6324.5486 242.9086 -122403.1073 2001.8898 756.4157 0.0000 30682.3166 -67513.1702 298.7798 -67299.6535 -67295.7035 298.6995 256.1564 280.9778 461952.4163 -24.9557 -23.1384 PRESSURE: 335850 -178.701 14.8403 178.391 97.1999 -474.122 -102.855 341.694 309.937 341.752 GPRESSURE: 335850 -127.199 25.7265 100.89 -136.034 -406.589 -260.193 271.437 252.896 239.843 PRESSAVG: 335850 -17.6503 -144.344 365.445 34.486 -7.39268 -185.646 288.183 155.997 -41.6453 GPRESSAVG: 335850 -15.3702 -140.057 367.627 18.5381 -8.28746 -184.012 292.253 152.51 -41.9943 ENERGY: 335850 2759.8870 12107.9597 6295.8860 237.5638 -122106.3436 1748.6866 741.1133 0.0000 30790.2729 -67424.9742 299.8311 -67207.0470 -67218.4951 300.1211 -103.6903 -97.9819 462526.6979 -22.2294 -21.8840 TCL: membrane dimensions at step 84900: {16.2945925871 -15.2798771192} TCL: Waters to push Up: 4435 4453 4540 4549 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 10047 10062 10161 10200 10224 10242 10275 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 16086 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 21124 22786 23656 23842 24829 25804 25852 25921 26554 27763 30702 30867 30921 30945 32792 34633 34744 36558 36642 36669 36720 39217 43894 44338 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 5068 5140 5200 5221 5323 5425 5686 5803 5809 9855 9894 9906 9909 9954 10011 10071 10188 10287 10341 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 11229 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15486 15522 15549 15552 15564 15612 15615 15678 15825 15909 15984 16068 16074 16077 16104 18982 19000 19030 19048 19060 19177 19195 19234 19276 19291 19333 19411 19546 19633 19678 19744 19771 19789 19900 21421 22231 24142 24250 24403 24979 25423 25456 26113 26293 26497 26746 27346 27598 28240 30876 30882 34726 34732 36528 36588 36657 36856 38707 38833 38875 39331 39715 39739 40021 TCL: Reassign waters to push at step: 84900 PRESSURE: 335900 203.78 118.1 -308.27 238.902 -371.773 -4.69892 -127.116 106.998 0.536496 GPRESSURE: 335900 92.5872 98.2905 -335.213 349.542 -326.361 -157.275 -148.29 59.6656 162.631 PRESSAVG: 335900 -16.5689 -11.3063 -11.7868 24.4755 -22.2954 -102.426 159.891 175.818 11.024 GPRESSAVG: 335900 -18.2554 -8.32686 -7.66793 24.7606 -11.4764 -104.273 151.473 170.768 2.72046 ENERGY: 335900 2749.0054 12084.2314 6266.4727 245.2614 -122340.3622 2119.0994 718.0078 0.0000 30759.1037 -67399.1805 299.5275 -67184.3498 -67182.4411 300.3864 -55.8187 -23.7142 461859.3303 -9.2801 -9.0038 PRESSURE: 335950 -374.471 157.213 24.3223 180.581 -136.915 -147.089 206.854 -299.959 -195.51 GPRESSURE: 335950 -413.399 147.948 105.759 271.938 -1.54897 -42.5999 250.863 -278.694 -193.699 PRESSAVG: 335950 4.78997 208.503 -278.927 280.762 -153.987 -54.618 -132.932 -108.768 -88.8148 GPRESSAVG: 335950 8.23011 203.016 -269.691 286.565 -164.25 -48.7641 -124.922 -113.976 -82.903 ENERGY: 335950 2759.4787 11914.5455 6300.6285 256.9872 -122206.8902 1974.6771 727.7024 0.0000 30864.8720 -67407.9989 300.5575 -67195.1998 -67185.3081 300.3163 -235.6321 -202.8823 461844.9930 -79.3371 -79.6410 TCL: membrane dimensions at step 85000: {16.2836466816 -15.2574889925} TCL: Waters to push Up: 4435 4453 4540 4549 4561 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 10047 10062 10161 10200 10224 10242 10275 10332 10389 10413 10431 10479 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 21124 22786 23035 23842 25804 25852 25921 27763 30702 30867 30921 30945 34744 36558 36642 36669 36720 39217 43894 44338 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4702 4738 4741 4777 4819 4897 4909 5068 5140 5200 5221 5323 5425 5803 5809 9855 9906 9909 9954 10011 10071 10086 10188 10287 10341 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15396 15486 15522 15549 15552 15564 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19048 19060 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19900 21421 24142 24250 24403 24979 25423 25456 26293 26497 26746 27346 28240 30876 30882 34726 34732 36528 36588 36657 36856 38707 38833 38875 39331 39715 40021 TCL: Reassign waters to push at step: 85000 WRITING COORDINATES TO DCD FILE AT STEP 336000 WRITING COORDINATES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 336000 -48.4408 -109.532 290.765 -40.297 200.159 276.058 274.51 -54.4113 0.433682 GPRESSURE: 336000 -49.9965 -103.662 190.158 -179.951 277.936 296.119 208.431 -13.024 -4.74765 PRESSAVG: 336000 49.2784 145.194 -39.6512 167.327 56.0585 100.231 63.2706 -86.9013 30.3588 GPRESSAVG: 336000 44.836 147.976 -41.2862 156.722 62.7022 92.8126 45.5511 -82.9546 24.378 TIMING: 336000 CPU: 2396.4, 0.0278389/step Wall: 2396.4, 0.0278389/step, 1.28368 hours remaining, 88071 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 336000 2801.2103 12067.2516 6281.1591 260.9594 -122298.5042 2056.3647 740.1502 0.0000 30695.1082 -67396.3007 298.9044 -67181.5779 -67179.0639 299.8845 50.7173 74.3972 461164.3038 45.2319 43.9721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 336000 PRESSURE: 336050 -249.809 -337.061 298.222 -337.594 221.505 -72.4463 224.316 -92.7154 -297.419 GPRESSURE: 336050 -181.436 -227.784 444.771 -348.16 210.473 -91.0733 118.514 -16.2269 -224.435 PRESSAVG: 336050 -46.12 -215.289 234.421 -181.041 63.6825 168.43 153.648 1.87425 -48.9852 GPRESSAVG: 336050 -41.7322 -220.349 239.187 -178.404 50.4816 176.533 160.491 6.09863 -38.8319 ENERGY: 336050 2811.0974 12161.0352 6332.2469 260.5297 -122482.2819 1961.5727 727.6738 0.0000 30948.7548 -67279.3714 301.3743 -67061.2717 -67070.7353 300.2356 -108.5744 -65.1324 461000.4935 -10.4742 -10.0275 TCL: membrane dimensions at step 85100: {16.275381096 -15.2413862584} TCL: Waters to push Up: 4435 4453 4498 4540 4549 4573 4594 4633 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 21124 22786 23842 25804 25852 25921 27763 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 43894 44338 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4702 4738 4741 4777 4819 4897 4909 4960 5053 5068 5140 5200 5323 5425 5803 5809 9855 9861 9906 9909 9954 10011 10071 10188 10287 10341 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15066 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15615 15654 15669 15678 15825 15909 15984 16068 16074 16077 16104 19000 19021 19030 19060 19177 19195 19234 19276 19291 19333 19411 19633 19678 19771 19789 19900 20989 21421 22231 24142 24250 24403 24979 25423 25456 26113 26293 26497 26746 27346 27514 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 38833 38875 39331 39715 39739 40021 TCL: Reassign waters to push at step: 85100 PRESSURE: 336100 -416.405 -172.36 122.182 -306.799 -523.562 -108.322 110.312 62.8722 240.79 GPRESSURE: 336100 -437.111 -206.999 77.7827 -480.164 -421.829 -70.992 250.578 92.1861 203.391 PRESSAVG: 336100 77.0799 -227.622 212.234 -298.642 -15.1189 -120.853 140.619 -42.2434 90.0028 GPRESSAVG: 336100 69.6407 -223.995 213.64 -295.253 2.80458 -124.969 146.533 -38.4604 80.2935 ENERGY: 336100 2857.5388 11998.7319 6311.6392 233.1857 -121996.9811 1816.0150 725.0749 0.0000 30815.5057 -67239.2900 300.0768 -67024.7130 -67017.9821 300.9116 -233.0590 -218.5161 460977.1315 50.6546 50.9129 PRESSURE: 336150 213.272 321.098 351.724 79.8821 -134.446 15.6898 304.792 125.001 -367.98 GPRESSURE: 336150 227.34 287.43 140.132 75.2492 -131.684 -50.6881 273.468 197.101 -309.84 PRESSAVG: 336150 -22.6914 16.9894 91.6402 -189.416 -46.5919 -140.691 62.4538 -53.2636 -73.1469 GPRESSAVG: 336150 -20.7522 16.2109 92.8256 -196.46 -49.6725 -135.483 50.8822 -62.0853 -70.5931 ENERGY: 336150 2858.6749 12054.3973 6371.4705 257.1749 -121847.7183 1727.5988 719.5120 0.0000 30741.7228 -67117.1671 299.3583 -66898.6415 -66907.7449 300.5472 -96.3848 -71.3947 460810.7865 -47.4767 -47.0059 TCL: membrane dimensions at step 85200: {16.2272793634 -15.2121940151} TCL: Waters to push Up: 4435 4453 4498 4540 4549 4573 4594 4633 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 10047 10062 10161 10224 10242 10275 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 18952 18979 18991 19015 19117 19126 19270 19390 19501 19711 19837 20056 20071 20485 22786 23035 23842 24085 25804 25852 25921 27763 30867 30921 30945 34744 36558 36642 36669 36720 39217 44644 47077 47149 TCL: Waters to push Down: 4444 4459 4552 4585 4591 4603 4651 4654 4681 4738 4777 4819 4897 4909 4960 5053 5068 5140 5200 5221 5323 5425 5803 5809 9855 9906 9909 9954 10011 10071 10188 10287 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15486 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19177 19195 19234 19276 19291 19333 19411 19633 19678 19744 19771 19789 19900 20989 21421 22231 24142 24250 24403 24979 25423 25456 26113 26293 26497 27346 27514 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 38833 38875 39331 39715 40021 TCL: Reassign waters to push at step: 85200 PRESSURE: 336200 -203.893 269.608 40.4114 29.7613 -65.5597 186.016 -48.7498 260.615 -535.295 GPRESSURE: 336200 -237.149 345.818 85.9594 -1.31346 47.2229 210.097 -33.2855 249.004 -570.569 PRESSAVG: 336200 40.2874 239.731 -17.3129 -18.616 -31.2862 -211.483 -107.748 -67.0894 34.6087 GPRESSAVG: 336200 41.1014 244.708 -17.9364 -10.4 -29.0313 -213.205 -93.1645 -65.0622 33.8101 ENERGY: 336200 2787.6112 12116.4726 6315.3359 259.2275 -121903.7572 1671.0291 723.1563 0.0000 30884.0366 -67146.8879 300.7441 -66935.3885 -66915.5528 301.1287 -268.2492 -253.4983 460631.5006 14.5366 15.2934 PRESSURE: 336250 -531.327 -284.012 -46.0763 6.44682 231.659 232.03 -420.834 184.681 -473.138 GPRESSURE: 336250 -416.743 -238.571 9.71185 53.3487 141.998 86.7649 -293.196 91.906 -452.351 PRESSAVG: 336250 -26.1119 156.29 186.957 139.226 -35.7916 -18.7205 24.5252 1.71038 -5.42051 GPRESSAVG: 336250 -11.7035 147.529 184.442 139.478 -40.3717 -14.7915 29.2694 1.72292 -20.4009 ENERGY: 336250 2747.9880 11991.0161 6373.4138 241.5068 -121861.2032 1609.7477 708.9855 0.0000 30952.9718 -67235.5735 301.4154 -67022.5102 -67010.0279 300.7372 -257.6019 -242.3650 460193.5652 -22.4413 -24.1587 TCL: membrane dimensions at step 85300: {16.2610585011 -15.192082267} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 16086 18952 18979 18991 19015 19018 19117 19126 19132 19270 19390 19501 19711 20071 20485 21124 22786 23035 23842 25804 25852 25921 27763 30702 30867 30921 30945 34744 36558 36642 36669 36720 39217 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 4969 5053 5068 5140 5200 5221 5323 5425 5803 5809 9855 9894 9906 9909 9954 10071 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15612 15615 15678 15825 15909 15984 16068 16074 16077 16104 19000 19021 19030 19048 19060 19123 19150 19177 19195 19234 19276 19291 19333 19411 19633 19678 19771 19789 19900 21421 22231 24142 24250 24403 24979 25423 25456 26110 26293 26497 27346 27514 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 38833 38875 39331 39715 39739 40021 TCL: Reassign waters to push at step: 85300 PRESSURE: 336300 562.939 -98.1369 481.457 435.241 249.804 86.6219 70.8236 -351.672 -691.686 GPRESSURE: 336300 536.557 -143.221 301.775 397.506 221.632 169.261 110.56 -302.501 -535.391 PRESSAVG: 336300 101.14 -171.55 464.679 290.589 26.8952 297.913 -6.14676 35.4039 -13.8442 GPRESSAVG: 336300 93.6615 -165.991 469.687 288.92 22.3379 282.843 -9.47337 39.8472 -1.30993 ENERGY: 336300 2795.0695 12060.7285 6353.6805 255.3822 -122012.1721 1662.6864 737.7397 0.0000 30977.7342 -67169.1512 301.6565 -66952.4330 -66954.8731 301.0474 40.3523 74.2658 459022.2750 38.0635 38.2298 PRESSURE: 336350 71.0598 -287.336 -92.8565 59.4786 -735.358 220.613 -150.435 -237.242 606.642 GPRESSURE: 336350 42.2773 -214.952 -227.012 58.4788 -505.922 377.613 -324.63 -86.2097 458.738 PRESSAVG: 336350 44.8474 -277.023 179.48 201.294 -48.7772 281.441 -37.2437 -213.067 101.984 GPRESSAVG: 336350 42.9022 -265.803 185.665 204.753 -38.8089 291.957 -50.0133 -214.835 93.3862 ENERGY: 336350 2735.2859 11993.5632 6357.9333 255.1316 -121779.7684 1676.2433 751.7419 0.0000 30859.3059 -67150.5634 300.5033 -66936.9351 -66927.9507 301.3389 -19.2186 -1.6353 460004.5704 32.6847 32.4931 TCL: membrane dimensions at step 85400: {16.1961371236 -15.1701458705} TCL: Waters to push Up: 4435 4453 4540 4549 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 21124 22786 23035 23842 25804 25852 25921 27763 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 44338 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4966 4969 5053 5068 5140 5200 5221 5323 5425 5803 5809 9855 9894 9906 9909 9954 10011 10071 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15612 15615 15654 15678 15825 15909 15984 16068 16074 16077 16104 18982 19000 19030 19060 19150 19177 19183 19195 19234 19276 19291 19333 19411 19633 19678 19771 19789 19900 21421 22231 24142 24250 24403 24979 25423 25456 26110 26293 26497 26746 27346 27514 27598 28240 30876 30882 34726 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 85400 PRESSURE: 336400 153.103 -100.868 -244.343 -83.3273 -389.109 22.0019 -10.5973 71.8583 -201.187 GPRESSURE: 336400 214.226 17.2895 -275.807 -107.086 -378.803 91.3145 48.4624 -67.9371 -204.914 PRESSAVG: 336400 -105.292 -200.303 -245.055 -52.7541 -49.1714 45.6663 -146.509 -143.574 -66.8324 GPRESSAVG: 336400 -100.909 -202.223 -239.154 -49.6017 -60.4621 49.6622 -143.383 -143.189 -57.9184 ENERGY: 336400 2788.3476 11970.7059 6341.9049 245.2291 -122027.0494 1741.1486 742.0414 0.0000 30950.0730 -67247.5988 301.3872 -67029.9395 -67034.7517 300.1084 -145.7313 -123.1639 459797.3068 -73.7653 -73.0966 PRESSURE: 336450 189.869 133.557 74.5545 37.1193 -147.735 -407.027 160.727 -43.4358 -381.393 GPRESSURE: 336450 211.512 -13.2288 -106.074 29.7017 -101.71 -356.326 11.3738 84.4488 -351.239 PRESSAVG: 336450 7.77457 146.173 -86.0675 91.8142 -10.292 -166.336 113.91 75.0186 50.4648 GPRESSAVG: 336450 11.1743 143.167 -98.0243 85.6711 -2.89115 -162.741 115.499 70.1601 37.3892 ENERGY: 336450 2830.4651 11997.3208 6318.5864 250.8230 -121614.4094 1512.7476 718.1124 0.0000 30790.9468 -67195.4073 299.8376 -66980.6059 -66975.2022 300.8506 -113.0863 -80.4788 459984.6891 15.9824 15.2241 TCL: membrane dimensions at step 85500: {16.1570800853 -15.1589932213} TCL: Waters to push Up: 4435 4453 4549 4573 4594 4633 4768 4792 4834 4840 4900 4915 5056 5086 5218 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10332 10389 10413 10431 10479 10671 10740 10779 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 22786 23035 25804 25852 25921 27763 30867 30921 30945 32792 34633 34744 36558 36642 36669 36720 39217 43003 44338 44644 47077 TCL: Waters to push Down: 4426 4444 4459 4552 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5053 5068 5140 5200 5221 5323 5425 5686 5803 5809 9855 9894 9906 9909 9954 10071 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15615 15678 15756 15825 15909 15984 16068 16074 16077 16104 18982 19000 19030 19060 19150 19177 19195 19234 19276 19291 19333 19411 19633 19678 19771 19789 21421 22231 24142 24250 24979 25423 25456 26110 26293 26497 26746 27346 27514 27598 28240 30876 30882 34726 34732 36528 36588 36657 36856 37606 38218 38833 38875 39112 39331 40021 TCL: Reassign waters to push at step: 85500 PRESSURE: 336500 326.137 -153.989 209.711 186.125 312.532 -379.495 173.272 168.681 -171.294 GPRESSURE: 336500 367.322 -183.028 269.673 214.831 253.452 -335.621 152.742 168.387 -46.1082 PRESSAVG: 336500 73.653 -26.9896 172.381 65.343 -58.0777 -350.729 179.778 106 26.4881 GPRESSAVG: 336500 66.882 -25.932 182.987 69.1038 -58.3389 -355.54 169.854 108.125 35.3389 TIMING: 336500 CPU: 2410.32, 0.027835/step Wall: 2410.32, 0.0278351/step, 1.27964 hours remaining, 87790 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 336500 2798.7629 12027.5292 6325.4216 226.2355 -122008.4791 1901.1174 719.0676 0.0000 30834.1556 -67176.1894 300.2584 -66960.6926 -66959.9788 299.6275 155.7919 191.5556 459792.8724 14.0211 14.6273 PRESSURE: 336550 -68.1239 182.649 353.072 435.458 -206.218 -204.159 314.868 147.562 -15.0231 GPRESSURE: 336550 -41.4204 151.084 254.425 287.541 -41.695 -186.211 317.029 106.392 -84.9573 PRESSAVG: 336550 75.4966 -115.965 132.438 253.428 45.4265 -319.768 94.4047 135.847 -6.45644 GPRESSAVG: 336550 78.965 -119.817 134.788 254.454 48.6883 -309.383 98.325 135.491 -6.67933 ENERGY: 336550 2738.1077 12170.0821 6367.6322 241.2169 -122081.6160 1814.5434 724.7571 0.0000 30819.6917 -67205.5849 300.1175 -66989.5699 -66992.0043 299.9524 -96.4549 -56.0242 460301.6440 38.1556 40.3246 TCL: membrane dimensions at step 85600: {16.1393297739 -15.1355105469} TCL: Waters to push Up: 4435 4453 4540 4549 4573 4594 4633 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10332 10389 10413 10431 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15120 15132 15165 15267 15300 15414 15441 15582 15588 15633 15804 15828 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 23035 25804 25852 25921 27763 28888 30867 30921 30945 32792 34744 36558 36642 36669 36720 43894 44644 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 4960 4966 4969 5053 5068 5140 5200 5221 5323 5425 5686 5803 9855 9894 9906 9909 9945 9954 10071 10086 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15093 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19150 19177 19195 19234 19276 19291 19333 19357 19411 19633 19678 19771 19789 21421 22231 24142 24250 24403 24979 25423 25456 26110 26293 26497 26746 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 37606 38707 38833 38875 39112 39331 39715 40021 TCL: Reassign waters to push at step: 85600 PRESSURE: 336600 -305.908 -244.376 -86.6084 -248.411 245.974 -68.0525 32 -111.781 31.5795 GPRESSURE: 336600 -377.31 -204.411 -106.772 -291.425 290.995 -139.203 61.7019 -96.5733 85.3949 PRESSAVG: 336600 -33.9033 -84.7705 144.918 28.2296 10.7688 -82.997 169.242 120.555 26.6022 GPRESSAVG: 336600 -43.96 -83.5502 151.526 19.6306 13.9941 -96.9358 171.068 118.804 32.5033 ENERGY: 336600 2785.0318 12118.9196 6341.7826 271.6333 -121999.1230 1818.3511 717.7183 0.0000 30811.7761 -67133.9101 300.0405 -66914.0528 -66931.7722 300.5723 -9.4515 -0.3067 459952.8936 1.1559 0.8458 PRESSURE: 336650 -696.657 113.723 68.3879 -39.6726 -40.2236 718.623 144.56 376.836 -204.483 GPRESSURE: 336650 -449.588 112.215 34.6577 51.7629 -196.034 826.285 145.118 250.094 -170.877 PRESSAVG: 336650 -22.0814 19.9981 -153.66 -44.8745 84.1831 352.897 -32.6906 149.601 37.5617 GPRESSAVG: 336650 -6.28387 23.2273 -163.649 -38.7352 77.4058 354.492 -32.2289 152.116 33.9302 ENERGY: 336650 2809.1117 11978.0138 6373.9598 241.6326 -121781.4205 1602.0841 743.5083 0.0000 30972.9314 -67060.1787 301.6098 -66848.7390 -66835.6618 300.2860 -313.7878 -272.1666 460083.6224 33.2211 35.0174 TCL: membrane dimensions at step 85700: {16.1857274953 -15.1418398644} TCL: Waters to push Up: 4435 4453 4540 4549 4573 4594 4633 4768 4792 4834 4840 4900 4915 5056 5086 5170 5218 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9960 10047 10062 10161 10224 10242 10275 10332 10389 10413 10431 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18979 18991 19015 19117 19126 19270 19318 19390 19501 19711 19837 20071 20485 21124 23035 23842 25804 25852 25921 27763 30867 30921 32708 34744 36558 36669 36720 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4702 4738 4741 4777 4819 4897 4909 4960 4966 4969 5053 5068 5140 5200 5221 5224 5323 5425 5686 5803 9855 9894 9906 10071 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15093 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15612 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 16104 18982 19030 19060 19147 19150 19177 19183 19195 19234 19276 19291 19333 19357 19411 19633 19678 19771 19789 19900 21421 22231 24142 24250 24403 24979 25423 25456 26110 26293 26497 27346 27514 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 85700 PRESSURE: 336700 -164.286 102.406 411.705 -170.952 112.895 623.42 98.4954 402.8 59.1504 GPRESSURE: 336700 -252.883 50.9979 419.324 -53.0989 304.237 535.799 59.9982 180.251 19.4896 PRESSAVG: 336700 -81.4403 110.658 41.4182 -109.04 7.14443 523.569 -100.262 231.717 -33.6784 GPRESSAVG: 336700 -90.4035 106.651 42.6987 -112.915 13.8909 524.122 -94.7904 227.869 -34.9395 ENERGY: 336700 2748.5574 12090.3064 6342.1616 243.4592 -121906.7946 1761.9022 713.4571 0.0000 30935.2634 -67071.6872 301.2430 -66856.2338 -66858.4031 300.9312 2.5865 23.6144 460797.6758 -35.9914 -37.1507 PRESSURE: 336750 -155.616 -334.415 521.591 -369.939 -439.365 246.498 345.005 111.374 -275.694 GPRESSURE: 336750 -130.711 -283.997 455.04 -374.263 -346.251 287.17 400.497 82.2217 -356.357 PRESSAVG: 336750 68.4355 -17.6376 264.776 -180.977 15.6919 253.003 9.6143 18.7615 -30.966 GPRESSAVG: 336750 71.7273 -5.3859 262.221 -185.942 16.3923 250.002 0.625396 23.3553 -35.1377 ENERGY: 336750 2803.8577 11886.0607 6332.7134 264.6512 -121785.4958 1558.0513 742.9344 0.0000 30953.1130 -67244.1142 301.4168 -67027.1344 -67035.4715 300.3164 -290.2250 -277.7730 460868.4565 17.7204 17.6606 TCL: membrane dimensions at step 85800: {16.1713823827 -15.1311346749} TCL: Waters to push Up: 4435 4453 4498 4540 4549 4573 4594 4633 4768 4792 4834 4840 4900 4915 5056 5086 5218 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9942 9960 10047 10062 10161 10224 10275 10332 10413 10431 10479 10671 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15588 15633 15804 15828 18952 18979 18991 19015 19117 19126 19270 19318 19390 19501 19711 20071 20485 21124 23035 23842 25804 25852 25921 27763 30867 30921 34744 36558 36642 36669 39217 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 4960 4969 5053 5068 5140 5182 5200 5221 5323 5425 5608 5686 5803 9855 9894 9906 9954 10071 10188 10287 10350 10353 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14886 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15564 15612 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 16104 16116 18982 19000 19030 19060 19123 19147 19150 19177 19183 19195 19234 19276 19291 19333 19357 19411 19633 19678 19744 19771 19789 19900 21421 22231 24142 24250 24979 25423 25456 26110 26293 26497 26746 27346 27514 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 85800 PRESSURE: 336800 69.3258 -190.909 317.59 12.6873 -240.166 47.1107 171.118 239.342 -234.927 GPRESSURE: 336800 -2.50385 -136.476 381.67 212.68 -254.289 -40.9729 190.155 146.538 -107.424 PRESSAVG: 336800 -80.5073 -113.071 321.04 -18.4085 14.6038 97.4146 166.358 110.904 39.9333 GPRESSAVG: 336800 -80.808 -130.003 315.885 -9.47197 12.1526 89.1417 166.962 116.913 48.6255 ENERGY: 336800 2801.0082 11937.1088 6327.1359 266.5607 -121780.7169 1732.2991 754.8261 0.0000 30700.5062 -67261.2721 298.9569 -67045.5392 -67049.6821 299.5184 -135.2558 -121.4054 460356.7613 -8.6567 -6.6766 PRESSURE: 336850 -290.042 114.256 120.477 372.304 390.65 -167.092 114.051 77.0069 99.1152 GPRESSURE: 336850 -176.306 66.6192 -26.3984 358.698 317.503 4.83162 187.524 34.5748 138.907 PRESSAVG: 336850 19.6689 91.555 124.797 314.31 52.4581 -104.814 70.9216 141.94 -26.3957 GPRESSAVG: 336850 17.7383 87.2647 133.34 317.683 53.3725 -85.9675 72.794 130.437 -22.6388 ENERGY: 336850 2763.4163 11995.7569 6320.2569 224.4981 -121692.0098 1660.1061 725.1814 0.0000 30737.3247 -67265.4693 299.3155 -67050.9441 -67053.2958 300.1147 66.5745 93.3681 461043.6353 15.2438 16.1573 TCL: membrane dimensions at step 85900: {16.1818717446 -15.159497433} TCL: Waters to push Up: 4435 4453 4498 4540 4549 4573 4594 4633 4768 4792 4834 4840 4900 4915 5056 5086 5170 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9942 10047 10062 10140 10161 10200 10224 10275 10332 10413 10431 10479 10671 14871 14874 14880 14889 14925 14928 14967 14982 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15780 15804 15828 18949 18952 18979 19015 19117 19126 19270 19390 19711 20071 20485 21124 23035 23842 25804 25852 25921 27763 30867 30921 32792 34744 36558 36642 36669 36720 39217 43894 44338 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 4960 4966 4969 5053 5068 5140 5200 5221 5323 5425 5608 5686 5803 9855 9861 9894 9906 9909 9954 10071 10086 10188 10287 10350 10353 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14886 14913 14949 14955 15039 15066 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19030 19060 19150 19195 19234 19276 19291 19333 19357 19411 19633 19678 19744 19771 19789 21421 22231 24142 24250 24403 24979 25456 26110 26293 26497 26746 27346 27514 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 85900 PRESSURE: 336900 -104.235 -42.7759 126.121 -204.145 -61.259 5.3352 144.263 -17.5113 166.609 GPRESSURE: 336900 -15.1685 13.1337 41.6263 -53.4832 -36.9322 -2.41629 -2.01144 30.1335 96.5438 PRESSAVG: 336900 -4.85913 55.7491 121.635 116.002 45.6968 -31.3842 134.245 89.5469 -31.6445 GPRESSAVG: 336900 1.48093 55.1015 123.428 111.833 38.4584 -46.6712 143.22 86.2285 -37.0915 ENERGY: 336900 2785.4931 12042.7201 6294.7148 233.1893 -121881.7593 1702.6610 716.9001 0.0000 30837.2728 -67268.8081 300.2887 -67054.9310 -67054.2398 299.5551 0.3717 14.8144 461458.4007 3.0644 0.9493 PRESSURE: 336950 -246.926 -197.486 -457.629 -564.506 164.74 85.1321 -409.244 -277.449 -609.402 GPRESSURE: 336950 -263.096 -112.922 -504.917 -574.577 89.9967 110.601 -444.963 -124.12 -445.495 PRESSAVG: 336950 18.2849 88.8037 -176.211 -253.512 -62.909 143.162 -147.616 -109.07 -16.9505 GPRESSAVG: 336950 14.2676 104.308 -181.41 -261.75 -59.9467 149.982 -164.073 -100.628 -10.8906 ENERGY: 336950 2797.9686 11995.2501 6331.1324 243.0076 -121976.1640 1803.7871 709.2132 0.0000 30802.8762 -67292.9288 299.9538 -67080.7774 -67073.7722 300.0208 -230.5294 -206.1979 460982.6584 -20.5249 -18.8566 TCL: membrane dimensions at step 86000: {16.2225605642 -15.20584526} TCL: Waters to push Up: 4435 4453 4498 4540 4549 4573 4594 4633 4768 4792 4834 4840 4900 4915 5056 5086 5170 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9852 9858 9918 9942 9960 10047 10062 10077 10161 10200 10224 10242 10275 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 21124 23035 23842 25804 25852 25921 27763 30867 30921 32792 34633 34744 36558 36642 36669 36720 40930 43894 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4681 4702 4741 4777 4819 4897 4909 4960 4966 4969 5053 5068 5140 5200 5221 5425 5686 5803 9855 9906 9909 10071 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10596 10617 10623 10698 10722 10821 10977 11004 14886 14913 14949 14955 15039 15066 15093 15249 15288 15357 15396 15420 15486 15522 15549 15552 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 16104 18982 19000 19030 19060 19150 19195 19234 19276 19291 19333 19357 19411 19477 19546 19633 19678 19744 19771 19789 19900 20989 21421 22231 24142 24250 24403 24979 25423 25456 26110 26293 26497 26746 27346 27514 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 37606 38218 38833 38875 39331 40021 TCL: Reassign waters to push at step: 86000 WRITING COORDINATES TO DCD FILE AT STEP 337000 WRITING COORDINATES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 337000 -464.895 -247.648 -279.635 -270.513 84.1391 23.732 -49.4046 -233.985 -3.36534 GPRESSURE: 337000 -526.65 -291.972 -288.04 -289.113 175.482 122.642 -27.0705 -344.067 39.5148 PRESSAVG: 337000 46.1997 63.8515 -40.3388 -145.314 118.43 132.932 132.888 -192.025 -49.916 GPRESSAVG: 337000 52.333 63.3777 -40.097 -152.127 111.635 132.742 130.401 -196.339 -47.4472 TIMING: 337000 CPU: 2424.25, 0.02786/step Wall: 2424.25, 0.02786/step, 1.27692 hours remaining, 88063 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 337000 2748.0131 11952.5773 6320.1464 243.0872 -121729.0226 1713.3066 741.7605 0.0000 30735.0402 -67275.0913 299.2932 -67060.9423 -67062.5116 299.8978 -128.0406 -103.8844 461142.3222 38.2378 38.8403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 337000 PRESSURE: 337050 746.419 106.129 178.811 285.604 365.574 58.9378 415.344 -59.215 299.107 GPRESSURE: 337050 739.362 90.4538 258.806 323.205 412.726 98.9216 258.675 -10.7728 319.499 PRESSAVG: 337050 4.41203 -9.0734 -20.6318 118.315 -61.7506 -9.63642 239.507 -248.904 53.6308 GPRESSAVG: 337050 6.64399 -24.3192 -20.3431 120.34 -56.1459 -3.06231 240.305 -250.995 48.5664 ENERGY: 337050 2687.2123 11900.5283 6283.1951 250.8819 -121950.5948 1988.9505 703.5731 0.0000 30843.5358 -67292.7178 300.3497 -67081.8253 -67073.9981 299.3730 470.3668 490.5291 459802.1407 -1.2359 -0.3118 TCL: membrane dimensions at step 86100: {16.2579592066 -15.1770820191} TCL: Waters to push Up: 4435 4453 4498 4540 4549 4573 4594 4633 4768 4792 4834 4840 4900 4915 5056 5086 5170 5218 5233 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9942 10047 10062 10140 10161 10200 10224 10242 10275 10332 10389 10413 10431 10479 10671 14871 14874 14880 14889 14925 14928 14967 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18952 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 20071 20485 21124 23035 23842 25804 25852 25921 27763 30867 30921 30945 32792 34633 34744 36558 36642 36669 36720 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4585 4603 4651 4654 4681 4702 4741 4777 4819 4897 4909 4960 4966 4969 5068 5140 5182 5200 5221 5323 5425 5686 5803 5809 9855 9906 9909 10071 10086 10188 10287 10350 10353 10371 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10623 10698 10722 10818 10821 10977 11004 14913 14949 14955 15039 15066 15093 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 19000 19030 19060 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19633 19678 19744 19789 19900 20989 21421 22231 24142 24250 24403 24979 25423 25456 26293 26497 26746 27346 27514 27598 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 37606 38197 38218 38833 38875 39331 40021 TCL: Reassign waters to push at step: 86100 PRESSURE: 337100 266.377 -48.8829 176.885 11.7132 -689.414 327.537 201.339 358.991 291.909 GPRESSURE: 337100 294.723 -91.7063 117.598 61.3291 -630.893 428.771 192.818 424.545 235.791 PRESSAVG: 337100 14.5874 -43.6173 46.3088 84.3829 98.9006 63.5768 121.86 78.0131 -21.0724 GPRESSAVG: 337100 18.7345 -41.1206 47.2739 89.8458 98.2239 54.4155 123.491 85.5028 -23.9662 ENERGY: 337100 2782.4120 12053.8462 6314.7862 255.2679 -121985.9222 1815.0605 710.4041 0.0000 30817.0274 -67237.1180 300.0916 -67020.1051 -67033.5261 299.8745 -43.7093 -33.4598 460454.9866 30.8052 30.9974 PRESSURE: 337150 178.686 51.3707 460.21 194.25 -237.791 22.5785 54.8188 -14.9311 2.06024 GPRESSURE: 337150 338.109 101.387 432.386 231.438 -409.37 20.332 57.0386 -66.1048 83.3564 PRESSAVG: 337150 78.2813 -88.5048 146.435 21.2302 -105.928 190.227 -67.6516 176.839 -40.1445 GPRESSAVG: 337150 76.1861 -93.5664 139.857 24.3595 -108.273 197.059 -56.1447 176.604 -38.7285 ENERGY: 337150 2776.7978 11962.9015 6294.4902 247.3563 -121841.1536 1797.3790 718.5043 0.0000 30675.5006 -67368.2239 298.7134 -67154.4696 -67151.4477 299.8941 -19.0149 4.0320 461384.3282 -22.5972 -23.6051 TCL: membrane dimensions at step 86200: {16.2986579243 -15.1796671238} TCL: Waters to push Up: 4435 4453 4498 4540 4549 4573 4594 4633 4768 4792 4834 4840 4900 4915 5056 5086 5218 5233 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6055 6061 9858 9918 10047 10062 10077 10140 10161 10200 10275 10332 10389 10413 10431 10479 10671 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15780 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 22786 23035 23842 25804 25852 25921 27763 30867 30921 30945 32792 34633 34744 36558 36642 36669 36720 40930 44644 47077 47149 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 4969 5068 5140 5200 5221 5323 5425 5686 5803 5809 9855 9861 9894 9906 9909 10071 10188 10287 10350 10371 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15078 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15612 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 16116 19000 19030 19060 19147 19195 19234 19276 19291 19333 19357 19411 19477 19633 19678 19744 19789 19900 20989 21421 24142 24250 24403 24979 25456 26293 26497 27346 27514 27598 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 86200 PRESSURE: 337200 331.723 -101.077 234.939 -203.108 97.0446 419.885 -166.507 301.05 -114.162 GPRESSURE: 337200 386.075 -137.513 107.511 -93.9595 57.6074 351.916 -281.816 268.059 -82.3578 PRESSAVG: 337200 -41.5652 -8.10694 238.352 48.2217 68.484 85.8987 -205.753 15.1675 -63.7823 GPRESSAVG: 337200 -39.5885 -12.8629 230.35 30.2162 64.6271 75.7805 -210.134 -1.05233 -59.5949 ENERGY: 337200 2818.4927 11822.2132 6321.3064 272.4550 -121944.7973 1803.6657 713.3235 0.0000 30789.7820 -67403.5587 299.8263 -67191.2135 -67186.0712 298.8956 104.8684 120.4415 460515.9018 -12.2878 -11.5188 PRESSURE: 337250 114.499 119.631 -153.528 -326.968 288.755 127.232 -86.5095 -68.3171 -159.285 GPRESSURE: 337250 73.3153 252.858 -15.6559 -280.315 352.68 132.436 27.5811 -118.47 -117.135 PRESSAVG: 337250 1.83113 47.0111 241.873 -266.182 64.3383 96.7143 26.8764 -86.6743 80.7533 GPRESSAVG: 337250 -2.90118 58.5785 257.384 -259.195 74.114 95.9784 23.3294 -83.144 70.0831 ENERGY: 337250 2731.0975 11826.2545 6333.9188 262.7634 -121762.1457 1742.3692 738.3502 0.0000 30718.4494 -67408.9427 299.1317 -67194.9161 -67195.5519 298.8157 81.3228 102.9534 461323.2333 48.9742 47.0986 TCL: membrane dimensions at step 86300: {16.3443922044 -15.1395212565} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4633 4768 4792 4834 4840 4900 4915 5056 5086 5218 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9960 10047 10062 10140 10161 10275 10332 10389 10413 10431 10479 10671 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 22786 23035 23842 25804 25852 25921 27763 30867 30921 30945 32792 34633 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 4969 5053 5068 5140 5200 5221 5323 5425 5686 5803 5809 9855 9861 9894 9906 9909 10188 10287 10341 10350 10353 10371 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 15039 15066 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15612 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 16104 18982 19000 19030 19060 19147 19150 19195 19234 19276 19291 19333 19357 19411 19633 19678 19744 19789 19900 20989 21421 24142 24250 24403 24979 25423 25456 26293 26497 27346 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 37606 38218 38833 38875 39331 40021 TCL: Reassign waters to push at step: 86300 PRESSURE: 337300 -550.289 87.9331 -322.025 -23.0841 6.86806 -92.3472 103.084 -64.5342 66.5505 GPRESSURE: 337300 -430.306 53.9076 -355.063 -111.231 -30.314 -250.811 267.292 -20.947 96.1833 PRESSAVG: 337300 -50.3857 231.569 -137.322 -91.3136 7.16277 -26.8674 117.221 -155.708 -36.5545 GPRESSAVG: 337300 -40.7495 244.752 -136.518 -96.1459 -1.31462 -19.0756 117.203 -155.899 -30.675 ENERGY: 337300 2774.2795 12017.8072 6306.5122 249.1405 -122039.7955 1814.6901 727.6278 0.0000 30810.1339 -67339.6044 300.0245 -67125.2255 -67125.9011 299.4166 -158.9568 -121.4789 461008.6594 -26.5925 -24.2464 PRESSURE: 337350 -307.932 -288.163 277.76 -19.4188 294.227 -574.443 432.896 -314.299 -404.938 GPRESSURE: 337350 -187.445 -285.155 262.434 105.464 207.744 -407.931 341.785 -385.807 -296.534 PRESSAVG: 337350 0.0555418 120.8 -55.1132 237.781 -69.5497 -193.047 244.418 -50.9892 23.5433 GPRESSAVG: 337350 -4.34499 112.524 -67.7724 244.841 -70.4488 -195.747 241.762 -49.8306 27.2709 ENERGY: 337350 2729.7156 12047.7963 6265.7085 248.1448 -121730.1605 1592.3520 719.9454 0.0000 30788.7047 -67337.7933 299.8158 -67123.4777 -67125.2614 299.6946 -139.5479 -92.0784 460916.8240 -15.3170 -15.8410 TCL: membrane dimensions at step 86400: {16.3084420643 -15.1667224911} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4768 4792 4834 4840 4900 4915 5056 5086 5218 5233 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 10047 10062 10161 10275 10332 10413 10431 10479 10671 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 18949 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 22786 23035 23842 25804 25852 25921 27439 27763 30867 30921 30945 32792 34633 34744 36558 36642 36669 36720 40930 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4738 4741 4777 4819 4897 4909 4960 4966 4969 5053 5068 5140 5200 5221 5323 5425 5686 5803 9855 9861 9894 9906 9909 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14886 14913 14949 15039 15066 15102 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19060 19147 19150 19195 19234 19276 19291 19333 19357 19402 19411 19633 19678 19744 19771 19789 19900 20989 21421 24142 24250 24403 24979 25423 25456 26293 26497 26746 27346 27514 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 37606 38218 38707 38833 38875 39112 39331 40021 TCL: Reassign waters to push at step: 86400 PRESSURE: 337400 -274.859 1.91484 -273.05 56.6565 76.0424 -103.029 -157.552 105.266 -323.086 GPRESSURE: 337400 -151.471 33.9872 -430.059 0.79021 117.935 -107.674 9.11289 -68.2702 -369.12 PRESSAVG: 337400 -19.9685 -237.787 -27.0605 -23.8854 58.403 -236.342 124.814 -1.37634 -33.0795 GPRESSAVG: 337400 -17.966 -241.581 -15.7942 -26.1514 63.6454 -247.028 128.504 4.8226 -38.5213 ENERGY: 337400 2808.3346 11951.2784 6332.9447 252.8409 -122181.1948 1847.7007 725.7148 0.0000 30939.5205 -67322.8603 301.2844 -67110.5080 -67101.0673 299.9418 -173.9673 -134.2183 460135.1981 1.7850 2.3860 PRESSURE: 337450 311.112 63.5228 -64.6504 -136.852 466.965 50.5691 -280.813 4.3924 204.475 GPRESSURE: 337450 331.115 18.547 -62.145 -131.485 573.993 163.776 -280.423 -38.3001 173.077 PRESSAVG: 337450 -12.684 33.2432 -84.9301 -95.2696 -55.0405 102.624 -94.9698 176.461 -47.7432 GPRESSAVG: 337450 -24.2643 29.3476 -96.9236 -95.0913 -43.8978 101.293 -81.5453 179.874 -49.1165 ENERGY: 337450 2772.3053 11990.9840 6337.9531 258.1723 -122041.3005 1817.0879 721.5606 0.0000 30825.3352 -67317.9022 300.1725 -67102.5336 -67104.5870 300.2570 327.5172 359.3951 460276.6826 -38.4892 -39.0929 TCL: membrane dimensions at step 86500: {16.3119627836 -15.1298516306} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5233 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 6061 9858 9918 9942 10047 10062 10161 10275 10332 10389 10413 10431 10671 10797 14871 14874 14880 14889 14925 14928 14967 14979 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15780 15804 15828 18952 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 22786 23035 23842 25804 25852 25921 27439 27763 30867 30921 30945 32792 34633 34744 36558 36669 36720 39217 40930 44644 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4702 4741 4777 4897 4909 4960 4966 5053 5068 5140 5200 5221 5224 5323 5425 5677 5686 5803 5809 5875 9855 9861 9894 9906 9909 10011 10188 10287 10341 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15039 15066 15102 15249 15288 15357 15396 15420 15486 15522 15549 15552 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 16104 16116 18982 19000 19021 19030 19060 19147 19150 19177 19195 19234 19246 19276 19291 19333 19357 19402 19411 19633 19678 19744 19789 19861 19900 21421 24142 24250 24403 24979 25423 25456 26110 26293 26497 27346 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 37606 38218 38707 38833 38875 39331 40021 TCL: Reassign waters to push at step: 86500 PRESSURE: 337500 -47.5017 54.8833 -202.061 29.3406 4.78746 23.2644 -617.118 -159.748 42.7326 GPRESSURE: 337500 29.3637 -29.3977 -95.1192 17.3224 -45.2365 -79.9828 -419.794 -98.4517 63.9814 PRESSAVG: 337500 16.7502 8.32511 170.166 -126.69 24.7391 197.287 -144.983 86.4139 30.9011 GPRESSAVG: 337500 22.3103 13.823 190.009 -129.486 14.7401 195.517 -157.789 78.5525 33.4963 TIMING: 337500 CPU: 2438.21, 0.0279077/step Wall: 2438.21, 0.0279077/step, 1.27523 hours remaining, 87770 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 337500 2787.1552 11905.0582 6305.5542 262.9137 -122221.9815 2006.6371 724.5136 0.0000 30929.8817 -67300.2678 301.1906 -67081.3409 -67093.4581 300.2431 0.0061 16.0362 460521.7453 24.1301 23.5156 PRESSURE: 337550 164.832 25.1868 202.699 338.201 222.969 141.24 7.33609 62.3495 88.7141 GPRESSURE: 337550 183.897 9.033 51.8422 319.214 293.747 146.102 101.18 144.463 66.1355 PRESSAVG: 337550 11.0096 -246.667 122.978 -64.828 37.4351 126.61 -166.801 7.443 67.9643 GPRESSAVG: 337550 11.3635 -258.594 119.384 -52.3564 37.9501 122.602 -164.7 15.721 66.7021 ENERGY: 337550 2754.0883 11958.5618 6343.1216 249.2903 -122263.0755 1980.3125 745.2796 0.0000 30908.7091 -67323.7124 300.9844 -67110.0062 -67097.4949 301.0376 158.8383 181.2597 459450.2180 38.8030 38.6719 TCL: membrane dimensions at step 86600: {16.3146050427 -15.1293424271} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10140 10161 10200 10224 10242 10275 10332 10389 10413 10431 10671 14871 14874 14880 14889 14925 14928 14967 14979 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15780 15804 15828 18952 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 23035 23842 25804 25852 25921 27439 27763 30867 30921 30945 32792 34633 34744 36558 36669 36720 39217 40930 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4966 5053 5068 5140 5200 5221 5323 5425 5677 5686 5803 5809 9855 9894 9906 9909 10011 10188 10287 10341 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 16104 18982 19000 19021 19030 19060 19147 19150 19177 19195 19234 19276 19288 19291 19333 19357 19411 19633 19678 19744 19900 21421 24142 24250 24403 24979 25423 26110 26497 27346 28240 30876 30882 34726 34732 36528 36588 36657 36856 37606 38218 38833 38875 39331 40021 TCL: Reassign waters to push at step: 86600 PRESSURE: 337600 338.607 -134.647 200.784 95.5641 -514.1 368.372 362.613 384.21 173.485 GPRESSURE: 337600 394.698 -105.193 228.21 128.834 -478.376 342.443 466.916 352.023 190.181 PRESSAVG: 337600 -39.8825 -88.0456 75.0384 214.877 -78.8129 75.9391 85.8986 51.8625 -101.094 GPRESSAVG: 337600 -44.8767 -82.6993 62.5082 210.716 -70.5226 86.3667 82.6678 44.3657 -98.6086 ENERGY: 337600 2762.7251 11999.8588 6312.8843 252.7085 -122246.1997 1984.4023 749.7837 0.0000 30865.8222 -67318.0148 300.5668 -67097.3610 -67113.4972 301.0344 -0.6693 35.5008 460527.1594 -73.2633 -71.3360 PRESSURE: 337650 -303.875 -107.364 -91.6601 57.3796 -85.9673 -333.086 -60.1893 -77.0495 -370.854 GPRESSURE: 337650 -184.906 -162.718 -104.795 207.964 -123.298 -303.914 -89.102 -71.6647 -352.59 PRESSAVG: 337650 -39.5659 -74.6585 -174.943 118.533 -22.9601 88.0342 -44.9483 192.593 -48.0988 GPRESSAVG: 337650 -39.1949 -67.0217 -158.667 103.454 -24.68 80.9585 -51.2677 195.685 -44.1437 ENERGY: 337650 2802.7610 12076.2993 6306.3038 258.8453 -122459.8181 2075.6593 737.8641 0.0000 30898.2023 -67303.8829 300.8821 -67092.4074 -67076.5489 300.1946 -253.5652 -220.2645 460414.2845 -36.8749 -36.0062 TCL: membrane dimensions at step 86700: {16.3225261455 -15.1551578214} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5233 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9918 9942 10047 10062 10077 10140 10161 10200 10224 10242 10275 10332 10389 10413 10431 10671 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15300 15441 15582 15588 15633 15804 15828 18949 18952 18979 18991 19015 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 22450 23842 25804 25852 25921 27439 27763 30867 30921 30945 32792 34633 34744 36558 36642 36669 36720 39217 40930 44338 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4702 4741 4777 4819 4897 4909 4966 5053 5068 5140 5200 5221 5323 5425 5803 5809 9855 9894 9906 10011 10188 10287 10341 10350 10371 10383 10455 10461 10464 10551 10560 10563 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15039 15066 15093 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16104 18982 19000 19021 19030 19060 19147 19150 19195 19234 19246 19276 19288 19291 19333 19357 19411 19477 19633 19678 19744 19789 19900 21421 24142 24250 24979 25423 26293 26497 26746 27346 28240 30876 30882 34726 34732 36528 36588 36657 36856 37606 38218 38833 38875 39112 39331 40021 TCL: Reassign waters to push at step: 86700 PRESSURE: 337700 -335.669 139.525 -114.323 -8.48111 172.165 -365.28 -289.81 -195.237 267.513 GPRESSURE: 337700 -274.859 154.882 -186.848 -42.4822 208.115 -402.008 -269.238 -235.702 258.65 PRESSAVG: 337700 -24.2797 -154.976 -132.17 -108.567 76.6587 -164.71 -263.006 121.099 -86.6537 GPRESSAVG: 337700 -19.9753 -169.412 -149.529 -98.242 77.0997 -165.739 -245.933 126.645 -85.9369 ENERGY: 337700 2788.1269 12046.1665 6326.7840 263.6692 -122209.2949 1895.8074 756.9934 0.0000 30870.3992 -67261.3483 300.6113 -67050.7578 -67036.5798 300.9004 34.6698 63.9689 460590.9489 -11.4249 -9.6042 PRESSURE: 337750 -489.342 -34.0747 -591.476 -157.163 122.592 390.333 -447.451 303.487 -46.8833 GPRESSURE: 337750 -431.843 -8.4361 -454.838 -160.971 93.2875 445.141 -338.526 153.101 -22.9875 PRESSAVG: 337750 -85.6375 -76.6109 -155.875 -209.889 60.4024 -76.0893 -222.075 -33.7533 -62.4991 GPRESSAVG: 337750 -85.882 -68.5362 -149.013 -218.125 61.3188 -77.5098 -231.71 -37.7365 -63.919 ENERGY: 337750 2872.0626 12105.6030 6330.4184 267.6710 -122119.8963 1698.1134 755.4332 0.0000 30824.9110 -67265.6838 300.1684 -67051.3123 -67050.2271 300.6180 -137.8777 -120.5144 460373.8055 -29.2448 -29.4941 TCL: membrane dimensions at step 86800: {16.3082313569 -15.1386379483} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9918 9942 10047 10062 10161 10200 10224 10242 10275 10293 10332 10413 10431 10479 10671 10740 10797 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15300 15441 15582 15588 15633 15804 15828 18979 19015 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 22450 23842 25804 25852 25921 27439 27763 30702 30867 30921 30945 32792 34633 34744 36558 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5053 5068 5140 5200 5221 5323 5425 5803 5809 9855 9894 9906 9909 10188 10287 10341 10350 10371 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10821 10977 11004 14913 14949 15039 15066 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15615 15654 15678 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19060 19147 19150 19195 19234 19246 19291 19333 19357 19402 19411 19477 19633 19678 19744 19789 19900 21421 24142 24250 24979 25423 26293 26497 26746 27346 28240 30876 30882 34726 34732 36528 36588 36657 36856 37606 38218 38875 39331 40021 TCL: Reassign waters to push at step: 86800 PRESSURE: 337800 137.684 99.729 -66.5901 164.133 -131.108 304.121 -13.7511 194.947 -131.035 GPRESSURE: 337800 85.115 21.2848 -50.4592 177.16 -129.724 299.619 -130.159 57.9675 -72.1012 PRESSAVG: 337800 17.4097 -101.63 -270.988 -115.502 55.9097 215.947 -83.1156 53.1218 -58.9846 GPRESSAVG: 337800 16.5526 -107.052 -262.588 -108.55 58.8575 222.618 -80.3441 33.6298 -56.068 ENERGY: 337800 2767.6744 12067.7434 6289.2549 246.2560 -122253.7857 1931.1477 729.4836 0.0000 30975.2097 -67247.0160 301.6320 -67033.5728 -67029.7837 300.5503 -41.4863 -38.9034 461254.7742 4.7783 6.4474 PRESSURE: 337850 -116.68 -190.145 276.937 -296.292 -414.094 246.686 181.616 110.122 61.009 GPRESSURE: 337850 -93.802 -164.895 247.623 -354.16 -318.126 354.106 219.497 226.057 -37.0131 PRESSAVG: 337850 -56.9233 37.1327 122.967 26.0912 -22.072 242.581 -1.64195 118.199 -55.7996 GPRESSAVG: 337850 -50.0715 45.8725 124.029 18.2687 -17.804 237.202 1.77565 137.475 -60.1835 ENERGY: 337850 2752.3368 12016.1654 6310.0428 225.2196 -121787.5353 1786.8496 756.9235 0.0000 30858.9284 -67081.0693 300.4996 -66866.0965 -66870.9034 300.5536 -156.5884 -149.6470 461494.6780 -44.9316 -42.6863 TCL: membrane dimensions at step 86900: {16.3285232703 -15.0955123305} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 10047 10062 10077 10140 10161 10200 10224 10242 10275 10293 10332 10413 10431 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15267 15300 15414 15441 15582 15588 15633 15804 15828 18949 18979 18991 19015 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 22786 23842 25804 25852 25921 27439 27763 30867 30921 30945 32792 34633 34744 36558 36642 36669 36720 39217 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4897 4909 4960 4966 5053 5068 5140 5221 5323 5425 5803 5809 9894 9906 9909 10011 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10821 10977 11004 14913 14949 15039 15066 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19150 19177 19195 19234 19291 19333 19357 19411 19633 19678 19744 19789 19900 21421 24142 24250 24979 25423 26293 26497 27346 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 86900 PRESSURE: 337900 -422.855 157.046 41.5786 -176.324 -429.071 217.794 103.803 249.898 137.704 GPRESSURE: 337900 -466.683 60.1361 46.0788 -238.431 -436.554 176.612 145.982 246.683 167.904 PRESSAVG: 337900 -72.6594 38.2854 227.317 -220.986 0.857806 191.341 166.263 133.269 47.2349 GPRESSAVG: 337900 -72.3531 25.4114 226.121 -208.111 -1.03676 179.528 166.749 132.912 47.18 ENERGY: 337900 2745.0145 12124.2013 6311.3730 252.9756 -121738.1297 1711.5958 725.0538 0.0000 30788.7582 -67079.1575 299.8163 -66863.9301 -66868.0365 300.4054 -238.0742 -245.1109 462120.1152 -8.1889 -8.7366 PRESSURE: 337950 -8.78821 247.747 -56.6478 170.705 93.9192 -212.848 199.429 -83.0922 -178.336 GPRESSURE: 337950 29.4675 173.81 -61.0451 288.469 36.4187 -151.447 119.882 -265.823 -119.181 PRESSAVG: 337950 -0.510078 85.7802 -111.78 -84.8879 31.4712 -57.7922 96.0116 11.554 37.6937 GPRESSAVG: 337950 -4.43608 84.1693 -117.461 -99.2775 24.0436 -55.6776 89.6194 0.735179 43.9437 ENERGY: 337950 2730.5664 12015.2449 6255.9355 242.1016 -121751.3600 1774.7712 717.2714 0.0000 30815.0008 -67200.4681 300.0719 -66987.8943 -66977.8867 300.0516 -31.0685 -17.7649 461229.0434 22.8849 21.1837 TCL: membrane dimensions at step 87000: {16.2860504347 -15.0956119932} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4900 4915 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 10047 10062 10077 10161 10200 10224 10242 10275 10293 10332 10413 10431 10479 10671 10740 10797 14871 14874 14880 14889 14925 14928 14967 14982 15060 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18949 18979 18991 19015 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 22786 23842 25804 25852 25921 26512 27439 27763 30867 30921 30945 32792 34633 34744 36558 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5053 5068 5140 5323 5425 5803 5809 9855 9894 9906 9909 10011 10086 10188 10287 10341 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10584 10596 10617 10698 10821 10977 11004 14886 14913 14949 15039 15066 15249 15288 15357 15396 15420 15471 15486 15522 15552 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19633 19678 19744 19759 19789 19900 20989 21421 24142 24250 24403 24979 25423 26110 26293 26497 27346 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 37606 38218 38833 38875 39331 40021 TCL: Reassign waters to push at step: 87000 WRITING COORDINATES TO DCD FILE AT STEP 338000 WRITING COORDINATES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 338000 34.8399 -45.3818 -680.754 -4.5627 137.825 -22.4139 -503.812 174.712 153.107 GPRESSURE: 338000 67.645 22.4143 -619.828 -46.9362 237.884 -92.1537 -468.418 116.651 140.977 PRESSAVG: 338000 -42.9447 59.8416 -317.513 68.0809 -1.94262 -321.939 -50.2353 -174.041 -73.1231 GPRESSAVG: 338000 -43.5466 61.1215 -320.747 77.1128 6.58151 -316.704 -33.1107 -170.128 -76.4569 TIMING: 338000 CPU: 2452.22, 0.0280275/step Wall: 2452.22, 0.0280275/step, 1.27681 hours remaining, 88065 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 338000 2713.6533 12003.2396 6307.7583 261.6226 -121999.6751 1975.8749 721.7290 0.0000 30789.2063 -67226.5911 299.8207 -67012.4090 -67005.1958 300.4538 108.5906 148.8352 461540.7332 -39.3368 -37.8073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 338000 PRESSURE: 338050 562.597 348.647 266.466 394.176 208.608 -456.274 143.128 -456.47 -71.5501 GPRESSURE: 338050 535.181 355.105 283.419 360.175 209.562 -379.4 32.0204 -297.497 -14.9757 PRESSAVG: 338050 -13.2861 -5.11685 -167.551 39.0442 -43.1155 -184.885 -128.628 -92.0244 85.9878 GPRESSAVG: 338050 -11.0688 -13.2193 -159.49 31.2965 -48.9043 -195.152 -143.225 -76.1554 80.4451 ENERGY: 338050 2765.8473 12022.5891 6322.8419 264.3233 -122234.4345 1926.5531 719.6429 0.0000 30862.1237 -67350.5133 300.5307 -67135.3571 -67130.8599 300.1724 233.2182 243.2558 460660.4405 9.8621 6.8240 TCL: membrane dimensions at step 87100: {16.340085753 -15.097407302} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 10047 10062 10077 10161 10200 10242 10275 10293 10332 10413 10431 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15804 15828 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 21124 22450 23842 25804 25852 25921 26512 27439 27763 30867 30921 30945 32792 34633 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4897 4909 4966 5053 5068 5140 5221 5323 5425 5677 5803 5809 9855 9861 9894 9906 9909 10011 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10821 10977 11004 14913 14949 15039 15066 15093 15249 15288 15357 15396 15420 15471 15486 15522 15552 15615 15678 15825 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19060 19147 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19633 19678 19744 19759 19789 19900 20989 21421 24142 24250 24979 25423 26110 26293 26497 26746 27346 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38218 38833 38875 39331 40021 TCL: Reassign waters to push at step: 87100 PRESSURE: 338100 -447.567 -245.422 598.905 -412.035 -322.666 -78.7634 150.947 -113.979 -154.464 GPRESSURE: 338100 -407.503 -127.23 496.548 -276.556 -364.187 -0.227693 292.513 -160.81 -73.8755 PRESSAVG: 338100 -46.9441 12.0027 239.892 -41.672 -8.50987 15.6971 -94.4809 0.429981 -53.2672 GPRESSAVG: 338100 -50.6232 15.3515 231.102 -30.0495 -7.50356 33.8495 -89.8621 -14.3491 -49.5023 ENERGY: 338100 2757.3036 12019.3446 6304.0461 254.0568 -121945.3380 1757.9118 725.0365 0.0000 30803.9205 -67323.7182 299.9640 -67109.7605 -67104.0669 300.3873 -308.2324 -281.8553 461637.1293 -36.2404 -35.8764 PRESSURE: 338150 -432.559 308.051 213.35 138.899 -36.1551 33.9572 143.508 168.248 -222.849 GPRESSURE: 338150 -405.306 154.889 262.747 116.032 87.6311 -172.517 248.997 187.341 -256.842 PRESSAVG: 338150 102.19 87.7326 275.188 -62.6118 50.4943 132.696 -22.0135 115.292 28.6725 GPRESSAVG: 338150 107.258 88.1831 285.991 -78.5203 46.7036 113.895 -16.5429 123.877 24.6773 ENERGY: 338150 2804.2780 11879.7418 6259.9916 255.5714 -121983.0306 1771.1928 734.7607 0.0000 31042.4549 -67235.0395 302.2868 -67024.1581 -67010.9133 301.4587 -230.5210 -191.5056 461794.6178 60.4524 59.5462 TCL: membrane dimensions at step 87200: {16.3801273634 -15.0505986371} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4768 4792 4834 4840 4900 4915 5020 5086 5218 5233 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9918 9942 10047 10062 10077 10140 10161 10200 10224 10242 10275 10293 10332 10413 10431 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15780 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 20863 21124 22450 22786 23842 25804 25852 25921 27439 27763 30867 30921 30945 34633 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4777 4897 4909 4960 4966 5053 5068 5140 5200 5221 5323 5425 5608 5803 5809 9855 9861 9894 9906 10011 10086 10287 10350 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10623 10698 10821 10977 11004 14913 14949 15003 15039 15066 15093 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15552 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 16104 18982 19021 19030 19060 19123 19150 19177 19195 19234 19291 19333 19357 19411 19477 19633 19678 19744 19759 19771 19789 19900 20989 21421 24142 24250 24403 24979 25423 26110 26293 26497 27346 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 87200 PRESSURE: 338200 223.475 32.0086 -266.115 -16.2385 -561.948 -85.5295 111.239 138.932 -140.167 GPRESSURE: 338200 302.518 31.1139 -323.432 71.8928 -562.944 -231.694 31.4459 47.6834 -143.155 PRESSAVG: 338200 -41.9554 80.0282 -105.067 30.4984 105.733 4.33952 37.3264 213.221 -91.8809 GPRESSAVG: 338200 -49.5627 82.456 -109.737 33.6729 103.781 10.1907 28.4861 210.353 -84.8621 ENERGY: 338200 2795.3656 12053.8081 6262.6211 268.9715 -122075.7682 2004.7920 714.8085 0.0000 30783.5556 -67191.8458 299.7657 -66975.0398 -66979.2689 300.6451 -159.5464 -134.5271 461749.8027 -9.3677 -10.2144 PRESSURE: 338250 -36.9827 6.04751 246.581 135.322 433.524 -99.9343 380.272 -14.1649 309.441 GPRESSURE: 338250 58.2247 -63.276 101.192 236.834 367.749 -114.429 334.273 -248.56 313.365 PRESSAVG: 338250 -36.1617 -42.6517 -292.126 36.3438 -16.4593 -205.095 29.7104 -21.0039 127.954 GPRESSAVG: 338250 -30.8652 -40.8076 -283.832 35.1447 -23.134 -196.355 34.2275 -21.1915 129.785 ENERGY: 338250 2807.1016 11987.1494 6301.8687 235.9841 -122068.5954 1867.0436 719.3993 0.0000 30894.0708 -67255.9780 300.8418 -67040.0308 -67045.0717 300.9047 235.3274 246.4464 461161.1321 25.1111 25.2620 TCL: membrane dimensions at step 87300: {16.4073206017 -15.0828113778} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4768 4792 4834 4840 4900 4915 5020 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 6061 9858 9918 9942 10047 10062 10077 10140 10161 10200 10224 10242 10275 10293 10332 10389 10413 10431 10479 10575 10671 10740 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15804 15828 18949 18979 18991 19015 19018 19126 19132 19270 19318 19390 19501 19711 20071 20485 20863 21124 22450 22786 23842 25804 25852 25921 26512 27439 27763 30867 30921 30945 34633 34744 36558 36642 36669 36720 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4966 5053 5068 5140 5200 5221 5395 5425 5608 5803 5809 9855 9894 9906 10011 10188 10287 10341 10350 10383 10455 10461 10464 10545 10551 10560 10563 10584 10596 10617 10623 10698 10821 10977 11004 14886 14913 14949 14955 15039 15066 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15552 15615 15654 15678 15756 15825 15909 15984 16068 16074 16077 16083 18982 19021 19030 19060 19150 19195 19234 19291 19333 19357 19411 19633 19678 19744 19759 19789 20989 21421 24142 24250 24403 24979 25423 26110 26293 26497 27346 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 87300 PRESSURE: 338300 -30.0273 -297.95 -201.84 -242.915 504.352 24.0041 -265.49 -274.375 263.38 GPRESSURE: 338300 -68.0529 -326.419 -42.8511 -188.004 550.038 28.9709 -286.51 -278.053 266.514 PRESSAVG: 338300 -44.2038 39.8451 -100.509 144.666 -1.4816 -52.4702 -123.378 -147.348 -58.3596 GPRESSAVG: 338300 -42.3842 49.4166 -98.9502 142.37 2.83492 -46.825 -129.975 -152.455 -62.3485 ENERGY: 338300 2715.8536 11893.9474 6366.2377 261.4007 -121992.6830 1781.0381 744.4237 0.0000 30990.1289 -67239.6530 301.7772 -67029.6987 -67014.8217 300.3357 245.9018 249.4998 461241.5056 -34.6816 -33.9659 PRESSURE: 338350 -219.435 220.674 192.613 16.5354 -140.947 859.706 38.4119 436.172 -325.547 GPRESSURE: 338350 -221.975 -78.6024 300.384 161.241 -132.519 828.563 154.924 334.464 -323.566 PRESSAVG: 338350 51.4988 22.6597 108.17 -92.3091 -86.0912 228.949 -5.66738 -154.954 -17.2391 GPRESSAVG: 338350 53.0627 16.2487 105.952 -90.802 -87.8868 217.355 13.3225 -158.923 -17.3753 ENERGY: 338350 2833.4873 11842.8744 6358.0628 259.0135 -122260.1334 1945.5193 736.4878 0.0000 31014.9442 -67269.7439 302.0189 -67053.9643 -67060.9185 300.3432 -228.6433 -226.0199 461364.4351 -17.2772 -17.3998 TCL: membrane dimensions at step 87400: {16.4024831977 -15.0564603098} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9858 9918 9942 10047 10062 10077 10140 10161 10200 10224 10242 10275 10293 10332 10389 10413 10431 10479 10671 10740 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15804 15828 18949 18979 18991 19015 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 20863 21124 22786 23842 25804 25852 25921 27439 27763 30867 30921 30945 34633 34744 36558 36642 36669 36720 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5053 5068 5140 5221 5425 5608 5803 5809 9855 9894 9906 9909 10011 10188 10287 10341 10350 10383 10455 10461 10464 10545 10551 10560 10563 10596 10617 10623 10698 10821 10977 11004 14886 14913 14949 14955 15039 15066 15093 15102 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15564 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16116 19021 19030 19060 19150 19195 19234 19276 19291 19333 19357 19411 19633 19678 19744 19759 19771 19900 20989 21421 24142 24250 24979 25423 26110 26293 26497 27346 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 87400 PRESSURE: 338400 -24.6496 316.68 98.2007 267.811 -238.572 245.09 405.23 51.1914 65.961 GPRESSURE: 338400 81.8345 401.675 25.1531 185.443 -265.552 267.521 420.791 151.581 72.2047 PRESSAVG: 338400 67.6273 108.29 67.2215 -103.82 -45.3453 425.936 136.829 91.5443 82.3827 GPRESSAVG: 338400 75.6377 118.056 55.6176 -111.432 -42.5102 431.233 130.033 96.8818 76.4724 ENERGY: 338400 2816.7956 11880.4814 6359.5737 250.8220 -122075.1336 1866.1147 726.5643 0.0000 30810.8189 -67363.9630 300.0311 -67149.5588 -67148.6859 301.1154 -65.7534 -37.1709 461435.6086 34.8882 36.5333 PRESSURE: 338450 -366.588 -77.9793 -273.322 -154.796 159.298 -81.564 84.9984 -76.8828 69.1333 GPRESSURE: 338450 -225.134 -55.1092 -322.757 -154.899 169.692 17.4357 140.793 -92.9688 47.2407 PRESSAVG: 338450 -25.6719 140.3 -122.907 140.221 -45.5174 144.537 261.258 50.1565 54.3099 GPRESSAVG: 338450 -26.7218 131.422 -125.118 152.558 -37.7871 153.624 259.815 40.1834 50.969 ENERGY: 338450 2710.5207 11949.0521 6353.1261 231.9551 -122048.3549 1874.7703 723.5499 0.0000 30835.8878 -67369.4928 300.2753 -67156.8051 -67151.7081 299.3493 -46.0524 -2.7338 461387.4381 -5.6265 -4.5133 TCL: membrane dimensions at step 87500: {16.4398836518 -15.0837383112} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 9942 10047 10062 10140 10161 10200 10224 10242 10275 10293 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15804 15828 16215 18949 18979 19015 19117 19126 19132 19270 19300 19318 19390 19501 19711 19837 20071 20485 21124 22786 23842 25804 25852 25921 27439 27763 30867 30921 30945 34633 34744 36558 36642 36669 36720 39217 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5053 5140 5221 5224 5323 5425 5608 5803 5809 5875 9894 9906 10011 10188 10287 10341 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10623 10698 10821 10977 11004 14886 14913 14949 14955 15039 15066 15102 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15654 15678 15756 15909 15984 16068 16074 16077 16083 16104 16116 18982 19000 19030 19060 19150 19195 19234 19276 19291 19333 19357 19411 19633 19678 19744 19759 19771 19900 20659 21421 22231 24142 24979 25423 26110 26293 26497 27346 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 87500 PRESSURE: 338500 -79.4905 -12.2328 -266.84 -91.8391 -123.464 -506.621 -178.742 -266.796 482.153 GPRESSURE: 338500 -39.5547 -11.4191 -309.052 -174.234 -81.6634 -460.997 -207.65 -469.357 451 PRESSAVG: 338500 -73.5653 3.89066 -101.495 -103.245 2.65443 -243.551 138.946 -65.9523 -49.3476 GPRESSAVG: 338500 -70.023 10.0542 -93.6681 -108.847 -6.18984 -247.539 146.271 -62.0552 -40.8136 TIMING: 338500 CPU: 2466.14, 0.0278417/step Wall: 2466.14, 0.0278417/step, 1.26448 hours remaining, 87801 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 338500 2768.4641 11994.4087 6330.5827 247.1041 -121980.1158 1730.0197 712.5660 0.0000 30898.4589 -67298.5116 300.8846 -67085.4506 -67080.6897 300.0564 93.0662 109.9272 461291.9246 -40.0861 -39.0088 PRESSURE: 338550 -227.782 -314.948 -159.773 -368.058 -383.896 301.14 -211.465 481.259 74.015 GPRESSURE: 338550 -57.5423 -295.75 -280.889 -450.549 -397.113 349.588 -113.055 358.169 -3.54931 PRESSAVG: 338550 54.8841 18.9404 -213.734 -59.6193 38.4649 -177.836 -182.648 59.5361 11.7908 GPRESSAVG: 338550 60.6077 26.0014 -218.623 -61.0119 40.9407 -179.242 -192.311 58.3737 12.5359 ENERGY: 338550 2781.3186 11972.1124 6309.5369 221.4996 -122120.2612 1771.6407 718.8358 0.0000 30966.1716 -67379.1455 301.5439 -67169.7908 -67146.9558 300.1870 -179.2210 -152.7350 461198.7587 35.0466 38.0281 TCL: membrane dimensions at step 87600: {16.4000146046 -15.06356636} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9918 9942 10047 10062 10077 10140 10161 10200 10224 10242 10275 10293 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15804 15828 16215 18949 18979 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 20863 21124 22786 23842 25804 25852 27439 27763 30867 30921 30945 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4702 4741 4777 4819 4897 4909 4960 4966 5053 5140 5200 5221 5425 5803 5809 9861 9894 9906 9909 10011 10188 10341 10350 10383 10455 10461 10464 10545 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15039 15066 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16116 18982 19030 19060 19150 19177 19195 19234 19246 19276 19291 19333 19357 19411 19546 19633 19678 19744 19759 19771 19900 20989 21421 22231 24142 24403 24979 25423 26110 26293 26497 26746 27346 28240 30792 30876 30882 34726 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 87600 PRESSURE: 338600 487.343 -77.6725 77.7841 143.086 164.513 -184.558 97.0276 -321.463 -95.2115 GPRESSURE: 338600 372.697 -103.587 -42.5201 304.037 205.265 -27.8441 1.88734 -315.007 -4.21211 PRESSAVG: 338600 106.121 -126.529 8.20605 -14.533 16.6669 -62.078 37.4732 25.7841 67.2445 GPRESSAVG: 338600 98.6164 -116.878 6.03159 -17.182 18.4875 -61.0634 39.2891 36.7063 63.4052 ENERGY: 338600 2715.2116 11922.7014 6358.0695 258.3330 -122433.7892 2179.6012 724.5331 0.0000 30861.5573 -67413.7822 300.5252 -67197.6415 -67202.6408 300.9220 185.5481 191.2502 461604.0313 63.3441 60.1697 PRESSURE: 338650 60.4235 52.4978 239.581 77.8843 -72.7744 486.887 215.031 210.966 99.3007 GPRESSURE: 338650 159.103 89.3438 159.328 77.4993 -91.9425 574.432 179.336 235.386 54.3899 PRESSAVG: 338650 -102.66 -56.815 -42.9665 83.0688 -8.93097 428.637 -23.6769 197.024 23.2395 GPRESSAVG: 338650 -104.048 -69.5626 -43.2381 91.0359 -8.85793 437.206 -17.2879 177.269 23.8086 ENERGY: 338650 2769.0504 12021.9081 6326.0104 252.1501 -122085.6857 1958.9806 722.7057 0.0000 30567.7824 -67467.0979 297.6645 -67255.3537 -67242.0896 299.6200 28.9832 40.5169 461910.8057 -29.4506 -29.6991 TCL: membrane dimensions at step 87700: {16.3961218181 -15.0667466752} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5233 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 6061 9918 9942 10047 10062 10140 10161 10200 10224 10242 10275 10293 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15804 15828 16086 16215 18949 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 20863 21124 22450 22786 23842 25804 25852 27439 27763 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5053 5068 5140 5425 5803 5809 9855 9894 9906 9909 10011 10086 10188 10287 10341 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10623 10698 10821 10977 11004 14886 14913 14949 14955 15039 15066 15093 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15564 15615 15654 15678 15909 15984 16068 16074 16077 16083 16116 19021 19030 19060 19150 19177 19195 19234 19246 19276 19291 19333 19357 19411 19633 19678 19744 19759 19771 19900 20989 21421 22231 24142 24403 24979 25423 26110 26293 26497 26746 27346 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 87700 PRESSURE: 338700 -246.751 52.5469 373.433 -274.939 65.9021 108.971 441.279 -161.449 215.567 GPRESSURE: 338700 -296.536 -37.336 452.976 -418.159 105.488 74.4866 426.205 -75.3983 258.928 PRESSAVG: 338700 -3.19467 185.699 74.1971 25.5439 41.0558 354.759 45.0758 43.8334 -19.0509 GPRESSAVG: 338700 -5.95345 196.9 90.7497 12.9483 41.0496 339.702 40.3095 61.7054 -16.8153 ENERGY: 338700 2814.6504 11959.1750 6387.6098 240.3197 -121918.9714 1770.4415 703.4640 0.0000 30557.6211 -67485.6900 297.5655 -67267.6035 -67279.2520 299.1550 11.5728 22.6267 461682.4185 6.2701 6.0936 PRESSURE: 338750 190.758 -327.737 -169.714 -347.661 206.669 44.6062 117.29 18.672 -84.2505 GPRESSURE: 338750 214.748 -232.325 -212.893 -193.952 233.596 72.8841 230.849 18.8365 -54.4532 PRESSAVG: 338750 16.9461 36.1816 -86.1802 -121.186 -36.2299 28.6857 75.0541 -71.6122 -42.045 GPRESSAVG: 338750 25.2777 26.2175 -84.7799 -110.225 -31.4393 31.9878 76.6013 -80.6127 -43.5795 ENERGY: 338750 2788.0644 11889.9743 6347.2173 223.4663 -121970.5355 1778.7399 708.8398 0.0000 30759.0096 -67475.2239 299.5266 -67258.8642 -67265.6677 299.1736 104.3924 131.2968 461491.4081 -20.4429 -16.5803 TCL: membrane dimensions at step 87800: {16.4130186806 -15.0828802747} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4768 4792 4834 4840 4915 5020 5056 5086 5218 5233 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 9960 10047 10062 10140 10161 10200 10224 10242 10275 10293 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 18949 18979 18991 19015 19117 19126 19132 19270 19318 19390 19501 19711 19837 20071 20485 20863 21124 22450 23842 25804 25852 25921 26512 27439 27763 30867 30921 30945 34744 36558 36669 36720 39217 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5068 5140 5200 5221 5425 5803 5809 9855 9906 9945 10011 10188 10341 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10623 10698 10821 10977 11004 14886 14913 14949 14955 15039 15066 15093 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15564 15615 15654 15909 15984 16068 16074 16077 16083 19000 19021 19060 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19633 19678 19744 19771 19900 21421 22231 24142 24979 25423 26110 26293 26497 26746 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 87800 PRESSURE: 338800 -65.877 -224.4 -343.388 58.1379 -163.143 -547.038 -172.654 -249.813 97.8834 GPRESSURE: 338800 -10.9124 -197.446 -322.866 88.9271 -129.998 -493.354 -175.141 -233.114 65.797 PRESSAVG: 338800 -18.8839 -206.941 -274.417 -45.433 -11.5873 -232.586 -26.0003 -5.54804 73.2718 GPRESSAVG: 338800 -22.9386 -207.961 -273.203 -44.8284 -9.40512 -228.629 -28.7449 -5.34831 80.206 ENERGY: 338800 2759.9890 11957.6251 6308.4351 261.2744 -121994.8593 1841.6408 739.8851 0.0000 30835.6079 -67290.4019 300.2725 -67079.7917 -67064.7141 300.2952 -43.7120 -25.0377 461368.0325 14.2669 15.9541 PRESSURE: 338850 99.5519 180.556 78.1377 333.77 306.571 -244.833 53.9197 68.0869 298.763 GPRESSURE: 338850 205.297 111.749 319.259 348.544 321.024 -269.602 96.5379 -23.7889 253.38 PRESSAVG: 338850 -77.5764 42.7956 18.5514 275.106 12.6588 -369.521 82.0271 -88.3551 -35.8104 GPRESSAVG: 338850 -80.0253 49.9129 17.1914 271.485 11.4889 -374.978 96.7205 -84.5008 -31.3804 ENERGY: 338850 2751.2205 11968.8985 6327.6511 244.5367 -121961.1626 1844.9403 724.0052 0.0000 30777.7494 -67322.1610 299.7091 -67110.8877 -67095.3335 299.5215 234.9619 259.9004 460422.8627 -33.5760 -33.3056 TCL: membrane dimensions at step 87900: {16.4064475781 -15.0815782761} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9858 9918 9942 9960 10035 10047 10062 10140 10161 10200 10224 10242 10275 10293 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15804 15828 16086 18949 18979 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 20863 21124 23842 25804 25852 27439 27763 30867 30921 30945 34744 36558 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4897 4909 4960 4966 5140 5200 5221 5425 5803 5809 9855 9906 9909 9945 10011 10188 10341 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 15003 15039 15066 15093 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15678 15909 15984 16068 16074 16077 16083 16116 19030 19060 19150 19195 19234 19246 19276 19288 19291 19333 19357 19411 19477 19633 19678 19744 19771 19900 20989 21346 21421 24142 24403 24979 26110 26293 26497 26746 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38140 38833 38875 39112 39331 40021 TCL: Reassign waters to push at step: 87900 PRESSURE: 338900 -30.139 92.3728 312.791 -12.6744 -13.1833 -25.3776 318.671 -95.9591 117.847 GPRESSURE: 338900 11.7999 248.736 334.628 -11.1371 82.3697 134.801 313.042 -157.261 53.119 PRESSAVG: 338900 126.131 144.166 322.882 174.974 108.852 -139.518 282.731 -39.5804 29.1883 GPRESSAVG: 338900 128.373 134.515 318.69 182.546 111.167 -141.772 282.807 -43.738 23.4889 ENERGY: 338900 2735.2233 11910.6842 6350.0982 268.2601 -122135.3617 1807.1093 734.3827 0.0000 30960.4076 -67369.1963 301.4878 -67155.9240 -67147.5135 301.0604 24.8417 49.0962 460152.0947 88.0573 87.6763 PRESSURE: 338950 -102.468 215.633 -348.704 -100.595 -144.681 195.154 -438.663 -181.609 -250.806 GPRESSURE: 338950 -119.508 182.177 -240.952 -335.01 -122.574 268.115 -422.229 -81.8448 -214.535 PRESSAVG: 338950 -17.3461 107.333 123.775 -165.4 -25.9119 182.28 97.355 -77.6554 116.135 GPRESSAVG: 338950 -21.7924 105.7 129.259 -167.542 -28.3774 178.682 86.4882 -72.7184 117.964 ENERGY: 338950 2812.6499 11992.8999 6324.0803 245.3679 -121984.2582 1713.3107 742.4826 0.0000 30837.3934 -67316.0736 300.2899 -67102.7782 -67096.4783 300.3975 -165.9848 -152.2058 459964.6027 24.2923 22.5981 TCL: membrane dimensions at step 88000: {16.4001150539 -15.043992387} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9858 9918 10035 10047 10062 10161 10200 10224 10242 10275 10293 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14928 14967 14979 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15804 15828 16086 16215 18949 18979 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 20863 21124 23842 25804 25852 25921 27439 27763 30702 30867 30921 30945 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5140 5200 5221 5425 5803 5809 9855 9906 9909 9945 10011 10188 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 15003 15039 15066 15093 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15654 15678 15909 15984 16068 16074 16077 16083 16116 18982 19030 19060 19150 19183 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19717 19744 19771 19900 21346 21421 24142 24979 26293 26497 26746 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 88000 WRITING COORDINATES TO DCD FILE AT STEP 339000 WRITING COORDINATES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 339000 137.08 261.189 -218.663 150.063 -152.889 253.168 -274.46 15.9441 318.01 GPRESSURE: 339000 168.809 277.192 -173.778 138.048 -144.534 297.318 -345.078 -132.681 364.359 PRESSAVG: 339000 62.9428 37.8091 -70.9213 -152.222 6.12495 196.185 -152.272 -97.9715 -80.8315 GPRESSAVG: 339000 61.8063 36.35 -70.7179 -154.906 3.45035 187.305 -136.739 -104.196 -82.2448 TIMING: 339000 CPU: 2480.14, 0.0280044/step Wall: 2480.14, 0.0280044/step, 1.26798 hours remaining, 88056 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 339000 2786.9278 12052.4965 6361.3889 256.1681 -122021.2383 1791.9963 710.8083 0.0000 30600.2497 -67461.2025 297.9807 -67243.3796 -67253.1386 299.5270 100.7335 129.5447 460386.1868 -3.9213 -5.6627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 339000 PRESSURE: 339050 -224.688 -20.9368 -38.4593 75.3277 261.292 -326.824 18.9803 -426.396 190.171 GPRESSURE: 339050 -165.621 142.566 -63.4927 7.1992 363.598 -351.464 -170.883 -290.899 163.629 PRESSAVG: 339050 -52.3864 -65.8056 -217.416 -56.2536 -39.9462 155.167 -215.423 0.655306 142.299 GPRESSAVG: 339050 -56.96 -53.7749 -214.871 -62.6557 -33.3969 165.059 -231.407 -2.53108 145.56 ENERGY: 339050 2750.2295 11950.8503 6284.0530 266.6914 -122230.2904 1756.8122 708.0491 0.0000 31032.5975 -67481.0074 302.1908 -67263.1296 -67269.6229 299.6124 75.5916 120.5356 460101.9536 16.6554 18.4009 TCL: membrane dimensions at step 88100: {16.4163461436 -15.1050561684} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10140 10161 10200 10224 10242 10275 10293 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15780 15804 15828 18949 18979 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 20863 21124 21880 23842 25804 25852 25921 26512 27763 30867 30921 30945 32708 32792 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4939 4960 4966 5221 5425 5803 5809 9855 9861 9906 10011 10086 10116 10188 10341 10350 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 15003 15039 15066 15093 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15678 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19150 19177 19195 19234 19291 19333 19357 19411 19477 19633 19678 19717 19744 19759 19771 19900 21346 21421 22231 24142 24979 25423 26293 26497 27346 28240 30876 30882 34726 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 88100 PRESSURE: 339100 348.823 81.0914 -58.4853 185.951 51.7633 48.3692 101.997 -219.588 -176.149 GPRESSURE: 339100 397.401 26.7266 133.021 151.163 18.0515 10.819 233.988 -208.903 -101.709 PRESSAVG: 339100 -21.3847 -19.7536 -116.307 52.837 -0.127391 177.391 10.6615 6.62501 -67.6306 GPRESSAVG: 339100 -21.4027 -22.025 -120.409 62.5848 -4.92651 166.398 25.5623 11.3001 -70.9509 ENERGY: 339100 2790.1853 12015.6582 6315.7768 256.9434 -122263.4652 1834.1832 734.9735 0.0000 30858.5124 -67457.2325 300.4956 -67241.2437 -67242.2371 299.7913 74.8123 104.5813 460502.5187 -29.7142 -32.4267 PRESSURE: 339150 319.778 -25.6443 240.778 -7.17406 431.028 -260.005 348.684 -262.157 304.887 GPRESSURE: 339150 393.936 208.913 250.466 -33.6974 475.135 -302.329 423.251 -160.994 263.74 PRESSAVG: 339150 135.442 29.1163 52.7379 64.8119 102.759 -13.1443 243.205 -243.976 7.04278 GPRESSAVG: 339150 135.497 24.8013 72.1393 58.9764 103.588 -4.7193 234.618 -242.525 8.48717 ENERGY: 339150 2789.7776 12042.8075 6287.5719 237.8788 -122382.6051 2015.3883 730.5536 0.0000 30814.4147 -67464.2126 300.0662 -67247.4567 -67250.4279 300.3755 351.8976 377.6038 460859.7119 81.7479 82.5241 TCL: membrane dimensions at step 88200: {16.4609305757 -15.0667693447} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5539 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 9960 10035 10047 10062 10077 10140 10161 10200 10224 10242 10275 10293 10332 10413 10431 10479 10671 10797 14871 14874 14880 14889 14928 14967 14979 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15780 15804 15828 18949 18952 18979 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 20818 20863 21124 21880 23800 23842 25804 25852 25921 27439 27763 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4939 4960 4966 5140 5221 5425 5635 5803 5809 9855 9906 9945 10011 10116 10188 10287 10341 10350 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15039 15066 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15552 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19150 19177 19183 19195 19234 19291 19333 19357 19411 19633 19678 19717 19744 19771 19900 21346 21421 24142 24979 26110 26293 26497 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 88200 PRESSURE: 339200 -121.38 178.426 16.4604 89.7234 815.008 -265.473 -229.148 305.94 666.928 GPRESSURE: 339200 -20.2907 171.818 -36.8984 85.0245 742.432 -152.503 -224.067 135.728 728.875 PRESSAVG: 339200 79.705 57.0655 236.782 51.8841 -27.9292 -270.153 168.206 33.4835 30.2988 GPRESSAVG: 339200 70.9324 61.3988 215.317 49.9809 -24.0375 -262.894 163.56 19.9952 32.5885 ENERGY: 339200 2803.2706 12048.6733 6294.8547 259.6505 -122166.9105 2016.7209 741.9867 0.0000 30642.0000 -67359.7538 298.3872 -67143.6392 -67144.7262 299.7048 453.5185 483.6723 460697.0096 27.3582 26.4945 PRESSURE: 339250 -202.738 355.806 46.6695 138.205 -232.043 158.329 -258.763 247.399 -255.868 GPRESSURE: 339250 -30.6606 333.019 100.697 81.66 -279.422 128.499 -255.355 299.245 -275.721 PRESSAVG: 339250 -21.5178 113.542 81.0544 -100.384 -9.74691 -290.984 -190.198 88.53 -9.36507 GPRESSAVG: 339250 -13.4264 119.287 87.6321 -102.577 -18.7917 -287.262 -182.151 99.4226 -9.2518 ENERGY: 339250 2774.3903 12062.0802 6322.3414 257.4668 -122215.9691 1822.1064 748.5086 0.0000 30830.1572 -67398.9183 300.2195 -67181.1939 -67185.3172 299.7557 -230.2162 -195.2680 460576.7875 -13.5433 -13.8233 TCL: membrane dimensions at step 88300: {16.4360008302 -15.0560693725} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 9960 10035 10047 10062 10140 10161 10200 10224 10236 10242 10275 10293 10332 10413 10431 10479 10671 10782 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15633 15804 15828 16086 18949 18952 18979 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 20818 21124 21880 23800 23842 25804 25852 27763 30867 30921 30945 32708 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4480 4585 4603 4651 4654 4681 4741 4777 4897 4909 4939 4960 4966 5140 5221 5425 5635 5803 5809 9855 9906 9945 10011 10116 10188 10287 10341 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15039 15066 15093 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15552 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19123 19150 19177 19183 19195 19234 19276 19291 19333 19357 19411 19633 19678 19717 19744 19771 20989 21346 21421 24142 24403 24979 26110 26497 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38140 38833 38875 39331 40021 46855 TCL: Reassign waters to push at step: 88300 PRESSURE: 339300 -215.675 24.3384 229.152 76.9039 108.135 197.751 -126.907 12.9006 336.615 GPRESSURE: 339300 -147.993 73.9964 158.556 63.8234 72.4969 264.553 -118.181 -26.6189 361.622 PRESSAVG: 339300 -27.4725 152.668 242.916 53.0195 60.729 141.822 -97.0539 63.7193 -46.365 GPRESSAVG: 339300 -23.1305 149.41 236.025 54.0671 59.8655 131.719 -95.8075 63.3855 -44.1385 ENERGY: 339300 2720.1533 12049.1581 6348.0488 245.2465 -122273.6972 1787.9353 744.5922 0.0000 30868.3950 -67510.1681 300.5918 -67296.9903 -67283.9420 300.2346 76.3582 95.3754 460828.9021 -4.3695 -2.4678 PRESSURE: 339350 366.412 19.5122 591.526 61.4121 24.0973 -116.551 420.178 -366.895 510.302 GPRESSURE: 339350 246.182 159.41 462.789 -5.12208 53.0691 14.1129 497.151 -228.113 670.682 PRESSAVG: 339350 -68.1227 8.59637 273.813 91.0737 39.4993 108.987 0.750833 -80.1626 -9.32957 GPRESSAVG: 339350 -68.3722 -0.929406 277.21 99.4432 41.359 106.689 -8.98455 -88.4842 -12.0805 ENERGY: 339350 2738.5810 12093.9037 6274.5396 247.2955 -122559.7796 2143.7532 707.2860 0.0000 30755.1071 -67599.3137 299.4886 -67382.0807 -67386.1881 299.8635 300.2704 323.3111 460415.2994 -12.6510 -13.0312 LDB: TIME 2500.23 LOAD: AVG 2.59261 MAX 2.68713 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.69178 LDB: TIME 2500.23 LOAD: AVG 2.59261 MAX 2.64244 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.69178 TCL: membrane dimensions at step 88400: {16.4384563178 -15.0407086315} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9960 10035 10047 10062 10140 10161 10200 10224 10242 10275 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15414 15441 15582 15633 15804 15828 16086 18949 18952 18979 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 27763 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4897 4909 4960 4966 5140 5221 5425 5803 5809 9855 9906 9909 9945 10011 10116 10188 10287 10341 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15003 15039 15066 15093 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 19021 19060 19123 19150 19177 19183 19195 19234 19291 19333 19357 19411 19633 19678 19717 19744 19771 20989 21421 24142 24979 25423 26110 26497 27346 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 88400 PRESSURE: 339400 206.284 -127.585 -50.0443 -59.3117 -151.209 238.513 174.903 -33.7593 493.737 GPRESSURE: 339400 283.516 -72.887 110.314 -92.5632 -70.9175 39.4871 116.293 51.2603 451.143 PRESSAVG: 339400 -7.76675 76.4814 366.404 69.5166 -21.3428 99.0771 351.745 -175.751 166.3 GPRESSAVG: 339400 -6.24779 84.1555 360.257 54.9167 -23.0726 102.536 354.205 -175.375 163.535 ENERGY: 339400 2797.9100 11931.4989 6323.9687 241.5337 -122325.9436 1866.4743 716.9013 0.0000 30850.2122 -67597.4446 300.4147 -67381.2356 -67382.0445 299.1156 182.9372 221.2469 460512.1198 45.7301 44.7382 PRESSURE: 339450 -113.118 320.382 -22.0671 397.767 -290.34 -291.682 162.817 -465.485 -344.577 GPRESSURE: 339450 -60.7555 409.251 -31.6047 390.954 -250.745 -319.154 88.3808 -266.972 -340.754 PRESSAVG: 339450 19.6132 15.2721 -37.0776 137.712 -77.7538 -30.4607 208.303 -286.1 17.4122 GPRESSAVG: 339450 23.2875 14.9552 -38.9807 147.773 -81.5097 -44.5275 206.369 -294.213 21.6134 ENERGY: 339450 2823.6365 12108.1577 6264.9126 252.2005 -122368.6017 1762.4047 713.7693 0.0000 30766.2882 -67677.2321 299.5975 -67460.2155 -67463.7335 299.1120 -249.3449 -217.4181 460236.7580 -13.5762 -12.2030 TCL: membrane dimensions at step 88500: {16.4514382728 -15.0478579415} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5233 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9960 10035 10047 10062 10077 10161 10200 10224 10242 10275 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15633 15804 15828 16086 18949 18979 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 25852 27763 30867 30921 30945 32708 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4777 4819 4897 4909 4960 4966 5068 5140 5221 5425 5803 5809 9855 9906 9909 10011 10086 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 15039 15066 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15615 15654 15678 15825 15909 15984 16068 16074 16077 16083 16104 19060 19123 19150 19177 19183 19195 19234 19291 19333 19357 19411 19477 19633 19678 19717 19744 19771 21421 24142 24979 25423 26497 27346 28240 30876 30882 34732 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 88500 PRESSURE: 339500 60.6313 270.211 323.37 64.666 -346.983 -133.687 311.826 -8.70461 -93.4661 GPRESSURE: 339500 187.86 419.525 314.927 -79.8805 -399.61 -96.7974 275.021 104.994 -73.526 PRESSAVG: 339500 -2.91402 150.01 47.8721 69.4427 73.5832 -180.824 127.956 -235.015 -51.5412 GPRESSAVG: 339500 -5.43967 159.006 44.4034 62.3833 71.2969 -170.056 125.526 -225.311 -49.1255 TIMING: 339500 CPU: 2494.13, 0.0279723/step Wall: 2494.13, 0.0279723/step, 1.26264 hours remaining, 87844 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 339500 2735.1691 12123.7893 6323.3407 265.5021 -122284.2887 1781.1660 714.2381 0.0000 30752.0034 -67589.0800 299.4584 -67372.7355 -67375.7055 299.3928 -126.6059 -95.0917 461307.5104 6.3760 5.5773 PRESSURE: 339550 7.30137 181.213 346.466 -92.3955 39.2908 -260.604 -121.263 43.1754 -45.9077 GPRESSURE: 339550 48.1714 339.741 458.791 61.536 105.556 -270.576 -18.7325 29.4255 -113.656 PRESSAVG: 339550 -13.3943 341.811 112.02 86.974 -47.8505 -182.655 -91.652 80.3028 90.9089 GPRESSAVG: 339550 -3.5602 344.705 119.642 90.5665 -42.7915 -182.897 -80.2323 72.1545 80.1803 ENERGY: 339550 2755.1859 12058.1716 6337.6184 270.6900 -122470.1149 2152.9736 691.5768 0.0000 30569.5827 -67634.3159 297.6820 -67416.1063 -67427.2250 299.5642 0.2282 13.3571 461039.0764 9.8881 11.2762 TCL: membrane dimensions at step 88600: {16.4696637581 -15.0039741645} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9918 9960 10047 10062 10077 10140 10161 10200 10224 10236 10275 10332 10389 10413 10431 10479 10671 10782 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15804 15828 16086 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 25852 25921 27763 30834 30867 30921 30945 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4897 4909 4939 4960 4966 5068 5221 5425 5803 5809 5875 9855 9906 9909 10011 10188 10287 10341 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 15003 15039 15066 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15756 15825 15909 15984 16068 16074 16077 16083 16104 19060 19123 19150 19177 19195 19234 19291 19333 19357 19411 19633 19678 19744 19771 19789 19861 19900 20989 21421 24142 24979 25423 26110 26497 26746 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 TCL: Reassign waters to push at step: 88600 PRESSURE: 339600 -371.892 303.729 373.52 135.57 -249.141 333.296 -369.75 317.174 -428.493 GPRESSURE: 339600 -387.09 395.227 460.098 -129.372 -173.64 196.355 -515.943 387.764 -400.797 PRESSAVG: 339600 -38.0156 259.417 537.586 45.1994 -41.9726 -110.959 -170.763 23.6168 -24.8861 GPRESSAVG: 339600 -39.4552 256.585 536.691 32.7827 -39.5928 -111.708 -176.352 17.0806 -19.3747 ENERGY: 339600 2784.5318 11940.1284 6290.4997 260.0693 -122144.5799 1826.6970 746.8031 0.0000 30730.9930 -67564.8577 299.2538 -67352.3099 -67345.1085 299.1355 -349.8421 -320.5092 461789.8886 -34.9581 -32.8076 PRESSURE: 339650 281.42 -129.509 346.869 -287.389 196.646 290.822 449.855 -201.002 38.8955 GPRESSURE: 339650 376.269 -83.3541 277.742 -306.42 151.793 400.677 355.756 -117.387 39.9653 PRESSAVG: 339650 -6.8701 2.29078 365.246 -225.451 -11.8198 200.431 13.7616 -38.8058 -96.0871 GPRESSAVG: 339650 -5.25664 -4.71648 362.021 -212.514 -4.48333 203.343 15.6552 -35.9235 -91.4088 ENERGY: 339650 2711.7189 12046.7675 6341.9875 258.5454 -122085.1911 1810.2335 682.2605 0.0000 30798.3596 -67435.3181 299.9098 -67219.7887 -67223.6004 300.0068 172.3204 189.3423 460895.1141 -38.2590 -33.7163 TCL: membrane dimensions at step 88700: {16.4517350409 -14.9958933901} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4900 4915 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10140 10161 10200 10224 10275 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15036 15054 15120 15132 15165 15225 15267 15300 15414 15441 15582 15588 15633 15804 15828 16086 18949 18952 18979 19015 19117 19126 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 22786 23800 23842 25804 25852 27439 27763 30867 30921 30945 34744 36558 36642 36669 36720 40930 43003 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4897 4909 4939 4960 4966 5068 5221 5425 5803 5809 5875 9855 9906 9909 10011 10188 10287 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15003 15039 15066 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 18982 19030 19060 19123 19150 19177 19195 19234 19276 19291 19333 19357 19411 19633 19678 19717 19771 19789 19861 20989 21421 24142 24403 24979 26110 26497 26746 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 39715 40021 43252 TCL: Reassign waters to push at step: 88700 PRESSURE: 339700 286.456 150.656 -777.364 84.8334 -142.922 210.292 -89.2042 -340.002 -131.172 GPRESSURE: 339700 240.843 115.294 -673.6 181.904 -142.457 179.645 -77.7035 -243.378 -23.0115 PRESSAVG: 339700 -64.8585 141.164 -270.122 90.9196 -36.5448 372.448 190.481 -176.893 30.9009 GPRESSAVG: 339700 -57.3133 152.315 -265.137 78.2655 -41.8446 364.848 187.73 -156.451 22.7392 ENERGY: 339700 2792.2550 11952.3857 6306.1040 251.3334 -122062.5000 1890.3139 697.0811 0.0000 30774.8052 -67398.2217 299.6804 -67182.8520 -67184.6914 299.8458 4.1206 25.1248 460990.1260 -23.5008 -25.4729 PRESSURE: 339750 -472.018 402.2 -297.535 506.649 -405.582 85.5155 82.5162 -148.97 34.0451 GPRESSURE: 339750 -445.685 201.22 -279.687 361.825 -291.403 47.6187 90.5679 -189.507 -60.5723 PRESSAVG: 339750 -12.4985 86.2755 -374.685 115.044 -35.0715 228.712 212.781 -202.074 55.8071 GPRESSAVG: 339750 -17.2036 64.7574 -382.487 130.044 -31.9752 222.307 211.815 -209.096 56.6535 ENERGY: 339750 2818.1259 12110.1415 6323.0832 261.5782 -122055.9003 1730.9734 730.3765 0.0000 30710.9718 -67370.6498 299.0588 -67154.3162 -67160.3956 300.0972 -281.1851 -265.8868 460299.7925 2.7457 2.4916 TCL: membrane dimensions at step 88800: {16.478447451 -15.0030136947} TCL: Waters to push Up: 4435 4453 4465 4498 4540 4573 4594 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9858 9918 10047 10062 10077 10140 10161 10200 10224 10236 10275 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15036 15054 15120 15132 15165 15225 15267 15300 15441 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 20818 20863 21124 21880 22450 23800 23842 25804 27439 27763 30834 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4897 4909 4939 4960 4966 5053 5182 5221 5425 5803 5809 5875 9855 9861 9906 9909 10011 10086 10188 10287 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14886 14913 14949 15039 15066 15093 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19030 19060 19123 19150 19177 19183 19195 19234 19276 19291 19333 19357 19411 19633 19678 19771 19861 19900 21346 21421 24142 24979 26110 26497 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 39715 43252 43678 TCL: Reassign waters to push at step: 88800 PRESSURE: 339800 -114.972 -99.6351 -157.532 221.446 372.553 -358.487 -202.761 57.3041 -1.7001 GPRESSURE: 339800 -161.904 11.5934 -181.208 174.531 373.67 -209.543 -326.3 -114.824 60.0946 PRESSAVG: 339800 -54.0654 34.9924 -206.129 309.981 -16.2259 -216.83 -114.413 -62.0464 9.68282 GPRESSAVG: 339800 -56.3387 43.7623 -210.693 310.223 -11.5323 -211.658 -115.694 -59.5693 10.1729 ENERGY: 339800 2746.2967 12094.9299 6299.7911 260.0041 -122117.3116 1883.0242 696.2336 0.0000 30819.5914 -67317.4406 300.1166 -67101.6792 -67103.7078 300.1843 85.2937 90.6199 459973.1365 -20.2028 -19.2327 PRESSURE: 339850 -79.6704 174.488 91.8231 344.192 -384.963 -213.791 -246.225 118.756 81.6957 GPRESSURE: 339850 -22.7412 6.75906 41.2676 273.301 -315.898 -212.869 -180.85 77.8977 49.7805 PRESSAVG: 339850 -30.0431 90.3258 6.33445 332.716 3.55871 -433.654 -164.131 -14.6353 53.9344 GPRESSAVG: 339850 -27.7847 79.1841 15.5185 332.219 1.66251 -430.409 -168.487 -9.67166 53.8824 ENERGY: 339850 2765.6435 11922.0806 6407.3894 239.1795 -122041.1753 1813.4442 716.5641 0.0000 30821.2536 -67355.6203 300.1328 -67141.2746 -67135.6146 299.9566 -127.6458 -96.2864 460312.2539 9.1500 9.2534 TCL: membrane dimensions at step 88900: {16.4509540006 -14.9666030053} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4660 4768 4792 4834 4840 4888 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9918 10047 10062 10140 10161 10200 10224 10242 10275 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 25852 27439 27763 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4897 4909 4939 4960 4966 5053 5200 5221 5425 5803 5809 5875 9855 9861 9906 9909 10011 10188 10287 10341 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14886 14913 14949 14955 15039 15066 15093 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 16116 19021 19030 19060 19123 19150 19177 19195 19234 19276 19291 19333 19357 19411 19633 19678 19744 19771 19789 19861 19900 21346 21421 24142 24979 25423 26110 26293 26497 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 39715 40021 43678 TCL: Reassign waters to push at step: 88900 PRESSURE: 339900 -578.642 103.325 -69.5755 40.6673 417.725 -129.78 -542.848 121.948 -479.15 GPRESSURE: 339900 -490.008 149.491 -9.46996 28.2033 479.377 -175.929 -547.013 155.361 -539.472 PRESSAVG: 339900 -25.208 87.962 153.55 182.203 124.305 -183.023 -288.767 167.309 77.6821 GPRESSAVG: 339900 -23.7035 86.1495 156.045 176.991 129.594 -194.876 -277.345 171.215 71.2491 ENERGY: 339900 2842.2457 12034.8950 6304.2008 253.6537 -122168.7378 1877.4763 705.1258 0.0000 30885.8776 -67265.2629 300.7621 -67048.8330 -67050.6004 299.8672 -213.3559 -183.3677 460502.4762 58.9262 59.0465 PRESSURE: 339950 425.255 -12.5355 105.166 -289.792 158.193 -14.9701 -432.844 -1.127 -182.916 GPRESSURE: 339950 400.486 67.6181 161.52 -216.277 146.639 47.1388 -418.778 -18.6218 -43.5345 PRESSAVG: 339950 -75.0179 118.485 249.32 -65.2262 -41.0199 68.7348 -252.03 167.755 -54.3901 GPRESSAVG: 339950 -78.8846 126.912 248.284 -56.6052 -44.3313 82.7744 -250.489 163.968 -45.3097 ENERGY: 339950 2808.5886 12001.3077 6351.3680 258.1632 -122185.5175 1951.9218 681.9093 0.0000 30759.7341 -67372.5249 299.5337 -67155.8543 -67158.1285 300.5630 133.5107 167.8634 460078.1909 -56.8093 -56.1752 TCL: membrane dimensions at step 89000: {16.4303777853 -14.9473968809} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10140 10200 10224 10236 10242 10275 10332 10389 10413 10431 10479 10671 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15441 15507 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19117 19126 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 25852 27439 27763 30867 30921 30945 32792 32819 34744 36558 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4897 4909 4960 4966 5053 5068 5140 5200 5221 5425 5635 5803 5809 5875 9855 9861 9906 9909 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 14955 15003 15039 15066 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 16116 19021 19030 19060 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19633 19678 19717 19744 19771 19861 19900 20989 21421 24142 24403 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 38833 38875 39331 40021 43252 43678 TCL: Reassign waters to push at step: 89000 WRITING COORDINATES TO DCD FILE AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 340000 213.232 130.133 175.822 3.85456 220.504 -97.6536 -109.464 -92.2794 541.483 GPRESSURE: 340000 202.96 134.127 61.2911 -110.693 321.739 -124.085 -139.22 -118.832 549.157 PRESSAVG: 340000 -30.8176 194.194 256.497 -16.6747 -62.1205 89.0375 -114.509 119.238 36.3055 GPRESSAVG: 340000 -22.261 196.894 257.822 -14.4681 -58.8848 86.3736 -122.664 128.846 18.6048 TIMING: 340000 CPU: 2508.11, 0.0279558/step Wall: 2508.11, 0.0279558/step, 1.25801 hours remaining, 88047 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340000 2709.9038 11955.3173 6355.5889 258.7168 -122388.3334 2088.9010 687.8065 0.0000 30958.1952 -67373.9038 301.4663 -67156.6994 -67160.5439 300.8431 325.0730 357.9519 460375.3501 -18.8775 -20.8470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 PRESSURE: 340050 117.012 -128.23 87.8701 -15.374 292.281 -221.029 -223.159 -329.968 3.64924 GPRESSURE: 340050 78.6292 -80.2682 222.52 23.7575 329.939 -224.149 -27.9857 -84.3982 69.3487 PRESSAVG: 340050 34.2481 54.9915 99.4377 67.977 36.6959 -108.091 -173.355 -112.793 2.01363 GPRESSAVG: 340050 25.595 53.4823 100.747 56.6602 37.3325 -107.888 -161.901 -111.236 0.758877 ENERGY: 340050 2805.4422 11882.9788 6287.1605 248.5280 -122529.3041 2043.8153 711.1548 0.0000 31066.8759 -67483.3486 302.5246 -67270.8063 -67254.5279 300.8406 137.6474 159.3055 460036.5255 24.3192 21.2288 TCL: membrane dimensions at step 89100: {16.3970531224 -14.9574877207} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10200 10224 10242 10275 10332 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15507 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19126 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 27439 30867 30921 30945 32708 32792 32819 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4939 4960 4966 5053 5068 5140 5182 5200 5425 5803 5875 9855 9861 9906 9909 10011 10086 10188 10287 10350 10353 10383 10455 10461 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15003 15039 15066 15102 15186 15249 15288 15357 15396 15420 15471 15486 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19633 19678 19744 19771 19789 19861 19900 20989 21421 24142 24979 25423 26110 26293 26497 26746 27346 28240 30876 30882 34732 36528 36588 36657 36856 38833 38875 39331 43252 43678 TCL: Reassign waters to push at step: 89100 PRESSURE: 340100 -130.253 -75.2818 87.8611 6.07988 -415.921 -63.6232 56.7722 -127.192 -405.171 GPRESSURE: 340100 -1.19201 -65.5982 21.3927 2.28371 -458.297 -28.5238 -10.4995 -83.0283 -383.382 PRESSAVG: 340100 -72.471 -11.4552 49.4863 64.3584 36.8278 3.67258 -154.76 -63.7287 16.914 GPRESSAVG: 340100 -63.4992 -7.17432 50.2512 66.112 33.8799 2.50712 -153.527 -61.6916 8.53087 ENERGY: 340100 2770.9466 12009.4858 6363.8424 248.2032 -122119.9318 1650.0575 725.0882 0.0000 30905.0695 -67447.2385 300.9489 -67231.2968 -67229.7125 300.2992 -317.1152 -280.9572 460967.6674 -6.2431 -7.0295 PRESSURE: 340150 7.70802 19.5714 -125.404 127.414 -370.854 166.753 15.6336 121.918 -158.692 GPRESSURE: 340150 -6.03644 -71.8139 -140.105 54.5088 -403.811 116.711 -142.706 160.623 -35.1684 PRESSAVG: 340150 18.5545 -58.8695 -124.906 -15.11 4.29904 -201.077 -62.8472 -209.211 -55.2723 GPRESSAVG: 340150 17.7539 -63.1264 -125.578 -3.88305 0.848795 -189.831 -67.4066 -207.554 -48.3319 ENERGY: 340150 2787.2917 11981.4876 6341.8812 248.1775 -122175.3965 1879.7667 720.6022 0.0000 30766.8077 -67449.3819 299.6026 -67235.7996 -67226.4901 300.2260 -173.9457 -148.3386 461132.8848 -10.8062 -9.9098 TCL: membrane dimensions at step 89200: {16.324637196 -14.917316071} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5785 5800 5827 5836 5905 5968 6031 9852 9918 9942 9987 10047 10062 10077 10140 10161 10200 10224 10242 10275 10389 10413 10431 10479 10575 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15507 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19126 19270 19390 19501 19711 19837 20071 20485 21124 22450 23800 23842 25804 27439 30867 30921 30945 32708 32792 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4939 4960 4966 5053 5068 5140 5182 5200 5425 5632 5803 5809 9855 9861 9906 9909 10011 10086 10188 10287 10350 10353 10383 10455 10461 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14913 14949 15003 15039 15066 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19150 19177 19195 19234 19276 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 20989 21421 24142 24979 26293 26497 26746 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 38833 38875 39331 43252 43678 TCL: Reassign waters to push at step: 89200 PRESSURE: 340200 225.151 206.915 23.4638 295.29 -291.2 221.443 -40.5777 54.869 -166.226 GPRESSURE: 340200 197.324 147.346 90.3528 256.992 -212.502 235.464 94.9867 58.4827 -118.799 PRESSAVG: 340200 -28.7894 24.5538 -200.176 145.958 12.4442 -17.0349 -130.516 -72.9508 0.618565 GPRESSAVG: 340200 -36.5942 25.7068 -194.063 119.341 23.3057 -19.8702 -126.786 -73.5613 -3.68001 ENERGY: 340200 2767.9632 12005.4583 6282.0172 256.8734 -122259.8961 1958.0524 722.4983 0.0000 30860.8091 -67406.2242 300.5179 -67191.2243 -67188.1733 299.5133 -77.4249 -44.6588 461042.2494 -5.2422 -5.6562 PRESSURE: 340250 -391.417 113.805 18.6101 21.4561 -204.696 68.1826 -118.532 132.077 -572.622 GPRESSURE: 340250 -302.731 246.002 176.839 15.8833 -213.397 116.986 -252.366 207.943 -597.972 PRESSAVG: 340250 -50.5168 152.86 3.07358 115.003 10.181 83.3 -131.871 23.7075 23.2108 GPRESSAVG: 340250 -48.6827 153.213 4.22556 125.103 2.45166 84.0218 -124.231 21.7059 26.1126 ENERGY: 340250 2814.1438 12067.6531 6352.0768 261.3596 -122115.8267 1803.1903 719.8686 0.0000 30624.8178 -67472.7167 298.2199 -67253.4902 -67263.8372 300.5474 -389.5785 -371.3665 461262.3403 -5.7083 -6.7061 TCL: membrane dimensions at step 89300: {16.2842144876 -14.8746647246} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4669 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 10047 10062 10077 10140 10161 10200 10224 10242 10275 10389 10413 10431 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15507 15582 15633 15804 15828 16086 18952 18979 18991 19015 19126 19132 19270 19390 19501 19711 20071 20485 21124 22450 23800 23842 25804 27439 27763 30867 30921 30945 32708 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4897 4909 4939 4960 4966 5053 5182 5200 5425 5803 5809 5875 9855 9861 9906 9909 10011 10086 10188 10350 10353 10383 10455 10461 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14886 14913 14949 15003 15039 15066 15186 15249 15288 15357 15396 15420 15471 15486 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19150 19177 19195 19234 19246 19276 19291 19333 19357 19411 19477 19633 19678 19744 19789 19861 20989 21346 21421 24142 24979 25423 26497 26746 27346 28240 30876 30882 34732 36528 36588 36657 36856 38197 38833 38875 39331 40021 43252 43678 45322 TCL: Reassign waters to push at step: 89300 PRESSURE: 340300 551.801 52.4781 304.04 -94.9166 261.494 -50.3475 241.756 -44.2423 198.331 GPRESSURE: 340300 452.002 231.199 288.805 -125.93 348.8 -166.597 91.9595 -56.7364 190.857 PRESSAVG: 340300 94.9566 105.234 216.979 -21.0709 -27.1483 43.0069 89.6027 62.8995 -71.7081 GPRESSAVG: 340300 99.5147 105.72 202.057 -16.5676 -29.8534 40.7347 81.2802 61.6369 -71.2047 ENERGY: 340300 2839.1394 11947.3526 6333.9896 258.3087 -122362.1195 1994.1956 711.2688 0.0000 30705.5259 -67572.3389 299.0058 -67356.8613 -67355.0380 299.3399 337.2085 330.5530 460859.3268 -1.2999 -0.5144 PRESSURE: 340350 -160.095 131.902 344.957 227.806 -250.543 -348.474 365.462 -176.68 441.827 GPRESSURE: 340350 -42.3947 84.417 454.339 203.772 -215.114 -260.457 451.98 -113.853 296.985 PRESSAVG: 340350 -63.7855 103.569 463.948 52.0088 -68.478 -34.6977 476.147 -62.0083 15.0466 GPRESSAVG: 340350 -68.5867 95.4415 463.119 50.0523 -62.7866 -25.8842 479.167 -65.0625 12.7845 ENERGY: 340350 2813.3600 11944.8892 6329.4923 270.4823 -122345.4418 1849.9318 727.8819 0.0000 30731.1138 -67678.2905 299.2550 -67463.0211 -67459.0701 299.1189 10.3963 13.1589 461652.9886 -39.0723 -39.5296 TCL: membrane dimensions at step 89400: {16.259644035 -14.8512535087} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 10047 10062 10077 10140 10161 10200 10224 10242 10275 10332 10389 10413 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15300 15441 15582 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 21124 22450 23800 23842 25804 27439 27763 30867 30921 30945 32792 34744 36558 36669 36720 39217 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4897 4909 4960 4966 5053 5068 5182 5200 5425 5803 5809 9855 9861 9906 9909 9945 10011 10086 10188 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14886 14913 14949 15003 15039 15066 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 16116 19021 19030 19060 19123 19150 19177 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19717 19789 19861 20989 21346 21421 24142 24403 24979 26110 26497 26746 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38197 38833 38875 39112 39331 39715 40021 43252 43678 TCL: Reassign waters to push at step: 89400 PRESSURE: 340400 -620.953 -190.765 -162.358 131.257 -95.0221 34.7654 -93.4103 298.618 11.8797 GPRESSURE: 340400 -588.759 -160.872 -196.558 200.525 -66.5905 31.2354 -18.5963 305.141 33.8395 PRESSAVG: 340400 -9.35393 -79.9848 344.828 107.692 85.2604 -175.803 428.003 120.535 69.3095 GPRESSAVG: 340400 -9.3544 -80.0221 344.566 110.559 86.6559 -172.896 435.768 124.736 66.7118 ENERGY: 340400 2837.0474 11997.8342 6311.8948 245.4361 -122266.3891 1843.2786 709.0042 0.0000 30617.8551 -67704.0388 298.1521 -67487.0875 -67491.7619 299.2415 -234.6984 -207.1700 461001.2914 48.4053 48.0044 PRESSURE: 340450 37.1881 -32.2401 -465.949 158.5 -315.652 16.2358 -454.551 112.664 -793.581 GPRESSURE: 340450 -86.2007 -5.95934 -551.605 84.8188 -152.885 -159.441 -287.706 102.667 -751.765 PRESSAVG: 340450 4.77903 -153.749 -110.283 160.806 38.8275 -85.861 -118.23 129.534 -9.94422 GPRESSAVG: 340450 4.31309 -146.769 -100.164 145.601 40.6744 -100.377 -127.591 121.346 -8.00269 ENERGY: 340450 2727.0186 11930.0902 6351.5101 240.5305 -122435.7300 1954.8505 735.6683 0.0000 30933.6222 -67562.4396 301.2270 -67347.2802 -67349.9093 299.6267 -357.3480 -330.2835 460596.0956 11.2208 12.3283 TCL: membrane dimensions at step 89500: {16.3188027588 -14.8915319576} TCL: Waters to push Up: 4435 4453 4498 4540 4573 4594 4633 4660 4669 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9987 10047 10062 10077 10140 10161 10200 10224 10242 10275 10389 10413 10431 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14979 14982 15054 15060 15120 15132 15165 15225 15300 15441 15582 15588 15633 15804 15828 18949 18952 18979 18991 19015 19117 19126 19270 19390 19501 19711 20071 20485 21124 22450 23800 23842 25804 27439 30867 30921 30945 32708 32792 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4897 4909 4960 4966 5053 5068 5182 5200 5425 5803 5809 9855 9861 9906 9909 10011 10086 10188 10287 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10623 10698 10722 10821 10977 11004 14886 14913 14949 15003 15039 15066 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15552 15615 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19150 19177 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19717 19744 19861 19900 20989 21346 21421 24142 24979 25423 26110 26497 26746 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 39715 40021 43678 TCL: Reassign waters to push at step: 89500 PRESSURE: 340500 297.965 118.287 -397.253 -106.442 -328.019 184.71 -335.583 -44.8558 133.865 GPRESSURE: 340500 331.6 114.615 -334.861 -137.592 -235.086 181.13 -410.064 -14.9695 59.3468 PRESSAVG: 340500 -34.7226 78.5191 -163.882 84.5033 75.3012 -77.4501 -125.483 -168.391 95.7887 GPRESSAVG: 340500 -28.5082 76.7367 -168.756 81.6479 76.1953 -74.52 -126.583 -172.34 93.0293 TIMING: 340500 CPU: 2522.07, 0.0279324/step Wall: 2522.07, 0.0279325/step, 1.25308 hours remaining, 87834 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340500 2786.4325 12055.2343 6346.3973 255.1799 -122485.9029 2038.4788 720.3143 0.0000 30774.6220 -67509.2438 299.6787 -67295.1226 -67291.7131 299.7697 34.6037 51.9538 460757.3229 45.4558 46.9055 PRESSURE: 340550 -680.261 -259.303 219.898 -459.587 -569.512 -131.612 282.045 -380.023 112.627 GPRESSURE: 340550 -658.281 -290.553 242.876 -497.981 -518.356 -27.7714 291.203 -219.727 103.774 PRESSAVG: 340550 36.1846 -84.3352 -31.0227 -318.463 46.456 57.7046 40.4869 -242.365 70.5393 GPRESSAVG: 340550 34.7675 -80.8189 -30.129 -302.139 47.8561 72.4457 39.659 -245.67 71.5087 ENERGY: 340550 2824.1028 11967.8456 6358.2479 233.5043 -122395.2335 1972.8842 724.3265 0.0000 30840.6433 -67473.6788 300.3216 -67259.5011 -67252.5012 300.1693 -379.0484 -357.6210 461293.0868 51.0599 51.3774 TCL: membrane dimensions at step 89600: {16.2819629753 -14.8732170602} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9918 10047 10062 10077 10161 10200 10224 10242 10275 10389 10413 10431 10479 10608 10671 10782 10797 14871 14874 14880 14889 14925 14928 14967 14979 14982 15054 15120 15132 15165 15225 15267 15300 15441 15492 15582 15588 15633 15804 15828 16086 18952 18979 18991 19015 19126 19132 19270 19390 19501 19711 20071 20485 20818 21124 22450 23800 23842 25804 27439 30867 30921 30945 32792 34744 36558 36669 36720 39217 40930 43003 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4855 4897 4909 4960 4966 5053 5068 5200 5425 5803 5809 9855 9861 9906 9909 9954 10011 10086 10116 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15003 15039 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15552 15615 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19150 19177 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19717 19789 19861 19900 20989 21346 21421 24142 24979 26110 26497 26746 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 43678 TCL: Reassign waters to push at step: 89600 PRESSURE: 340600 -184.75 -127.53 660.414 -107.719 -277.178 -75.1487 660.035 -355.715 -302.219 GPRESSURE: 340600 -131.58 -83.1162 738.417 -3.62306 -244.92 -53.7845 613.714 -253.952 -268.853 PRESSAVG: 340600 -21.6164 -90.4493 303.806 -198.114 32.276 138.574 300.647 -122.442 30.9035 GPRESSAVG: 340600 -14.405 -89.1067 301.938 -213.546 27.959 136.85 304.326 -118.614 30.1835 ENERGY: 340600 2824.1415 11883.2475 6316.9438 252.6450 -122121.2158 1928.7385 765.3536 0.0000 30696.8891 -67453.2568 298.9217 -67235.9911 -67242.5624 299.4783 -254.7155 -215.1175 461333.0483 13.8544 14.5792 PRESSURE: 340650 -31.6794 -33.4809 287.552 115.455 212.284 490.786 199.428 225.919 206.437 GPRESSURE: 340650 -48.2476 50.3568 348.211 74.0503 278.96 474.477 -15.603 264.176 183.212 PRESSAVG: 340650 43.992 -108.909 247.777 -20.0364 -13.4185 207.599 176.668 -95.0193 32.1496 GPRESSAVG: 340650 37.0813 -107.151 242.907 2.00238 -7.72393 206.534 178.152 -90.5698 40.5225 ENERGY: 340650 2724.5035 12118.4873 6294.5871 237.4666 -122114.8469 1799.8354 723.5832 0.0000 30746.2863 -67470.0974 299.4027 -67255.2815 -67248.3159 299.1659 129.0139 137.9749 461395.8759 20.9077 23.2933 TCL: membrane dimensions at step 89700: {16.2071600291 -14.8659173918} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 10047 10062 10077 10161 10200 10224 10236 10242 10275 10332 10389 10413 10479 10671 10797 14871 14874 14880 14889 14925 14928 14967 14979 14982 15054 15060 15120 15132 15165 15225 15267 15300 15441 15582 15633 15804 15828 16086 18952 18979 18991 19015 19117 19126 19132 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 25852 26512 27439 30867 30921 30945 34744 36558 36669 36720 39217 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5053 5068 5182 5200 5425 5803 5809 9855 9861 9906 9909 9954 10011 10086 10188 10287 10350 10353 10371 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15003 15039 15102 15186 15249 15288 15357 15396 15420 15471 15486 15522 15552 15615 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19150 19177 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19771 19900 20989 21346 21421 24142 24403 24979 26110 26497 26746 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38833 38875 39331 40021 43678 TCL: Reassign waters to push at step: 89700 PRESSURE: 340700 -69.173 307.04 -248.144 260.738 62.1684 263.083 -374.859 136.22 398.389 GPRESSURE: 340700 -113.194 397.291 -236.708 162.135 78.0219 231.349 -506.82 223.394 442.309 PRESSAVG: 340700 -65.1024 77.4783 138.445 133.936 -58.5706 201.86 11.0191 10.3748 -30.824 GPRESSAVG: 340700 -63.4338 80.3364 148.14 117.134 -69.4303 198.588 18.6344 18.4778 -22.4497 ENERGY: 340700 2781.8392 12065.0593 6343.1232 246.4993 -122487.7737 2003.0095 716.8848 0.0000 30841.1500 -67490.2083 300.3265 -67273.6989 -67274.1530 299.6250 130.4615 135.7122 461348.6612 -51.4990 -51.7713 PRESSURE: 340750 136.732 389.196 1.25347 119.033 -303.086 106.803 -94.0813 89.3189 47.9703 GPRESSURE: 340750 213.15 522.589 -31.5344 168.502 -240.839 232.142 -179.349 95.9098 -25.324 PRESSAVG: 340750 115.663 361.653 239.996 215.378 29.3362 212.168 142.33 107.529 10.1769 GPRESSAVG: 340750 113.883 358.824 243.067 225.704 37.4302 212.509 138.528 107.889 2.51794 ENERGY: 340750 2811.4884 11979.4645 6314.4661 243.3114 -122249.3997 1976.2631 739.3853 0.0000 30755.3258 -67429.6953 299.4908 -67213.8469 -67214.6447 300.0879 -39.4612 -17.6710 460875.9278 51.7252 51.2770 TCL: membrane dimensions at step 89800: {16.2375900944 -14.9161139793} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4669 4768 4792 4834 4840 4915 5020 5056 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9918 10047 10062 10077 10140 10161 10200 10224 10236 10242 10275 10389 10413 10479 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15441 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19126 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 25852 26512 27439 30867 30921 30945 34744 36558 36642 36669 36720 40930 43003 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5053 5068 5200 5425 5803 5809 9855 9906 9909 9954 10011 10032 10086 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 15003 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19150 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19771 19861 19900 21346 21421 24142 24403 24979 26110 26497 26746 27346 27514 28240 30876 30882 34732 36528 36588 36657 37606 38197 38833 38875 39331 39715 40021 43678 TCL: Reassign waters to push at step: 89800 PRESSURE: 340800 -105.437 -206.134 -69.81 -434.609 474.269 154.583 -59.4887 154.421 -131.903 GPRESSURE: 340800 -66.4911 -125.402 -137.95 -337.442 576.793 78.1047 -136.328 138.686 -159.594 PRESSAVG: 340800 1.60607 88.6707 -44.0001 -195.602 95.1278 49.0498 -47.4864 90.9582 -23.3367 GPRESSAVG: 340800 -0.0959372 95.0938 -46.4611 -189.676 90.427 45.8453 -47.291 86.9389 -23.0677 ENERGY: 340800 2816.6495 12046.9670 6338.1278 246.3554 -122220.5946 1941.8053 719.2892 0.0000 30797.6825 -67313.7180 299.9032 -67096.8169 -67099.2645 300.4843 78.9763 116.9027 460510.3874 24.4657 22.4211 PRESSURE: 340850 -99.7606 -209.355 51.4786 -398.206 -480.805 310.482 -192.529 -38.8648 -210.195 GPRESSURE: 340850 -198.777 -146.126 27.9807 -438.175 -342.539 202.941 -196.662 -145.78 -170.681 PRESSAVG: 340850 41.6416 -160.258 217.16 -382.329 -38.9777 147.151 92.9408 -72.5898 -29.8031 GPRESSAVG: 340850 36.3209 -163.947 225.406 -383.096 -34.8536 144.816 74.6685 -82.5975 -25.28 ENERGY: 340850 2780.9818 12003.0965 6285.2604 231.3283 -122293.1017 1949.8827 709.2721 0.0000 30971.2226 -67362.0574 301.5931 -67151.1573 -67132.5589 300.5972 -263.5869 -237.3325 460278.6054 -9.0464 -7.9376 TCL: membrane dimensions at step 89900: {16.229367349 -14.9594295949} TCL: Waters to push Up: 4435 4453 4474 4498 4540 4573 4594 4633 4660 4669 4768 4792 4834 4840 4888 4915 5056 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10140 10161 10200 10224 10236 10242 10275 10389 10413 10479 10608 10671 10779 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19126 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 25852 26512 27439 27763 30867 30921 30945 34744 36558 36642 36669 36720 40930 43003 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5053 5068 5425 5803 5809 9855 9861 9906 9909 9954 10011 10032 10086 10188 10287 10350 10383 10455 10461 10464 10545 10551 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15003 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19150 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19717 19771 19861 19900 21346 21421 24142 24979 26110 26497 27346 28240 30876 30882 34732 36528 36588 36657 36856 37606 38197 38833 38875 39331 40021 43678 TCL: Reassign waters to push at step: 89900 PRESSURE: 340900 68.0675 161.5 197.207 72.8354 154.306 -278.46 -115.06 -314.886 -299.609 GPRESSURE: 340900 114.827 239.803 190.263 123.033 225.403 -245.146 -251.184 -262.84 -256.544 PRESSAVG: 340900 -25.0379 85.7004 205.639 -60.4816 63.4849 -171.496 -86.6231 -381.027 -81.0592 GPRESSAVG: 340900 -20.5936 84.0893 202.772 -68.0639 61.6406 -174.713 -83.1622 -373.724 -83.1969 ENERGY: 340900 2768.9330 11970.3176 6357.9172 244.0440 -122144.6784 1989.5503 706.5010 0.0000 30741.2361 -67366.1792 299.3536 -67148.9972 -67155.8708 300.1980 -25.7452 27.8955 460044.6626 -14.2041 -14.0500 PRESSURE: 340950 35.2146 84.7963 -45.696 95.4185 -99.5681 -26.6009 -273.08 124.106 133.626 GPRESSURE: 340950 4.57616 36.6757 -55.0993 116.855 -14.9813 64.1801 -130.664 61.5237 143.409 PRESSAVG: 340950 -79.6028 226.491 189.98 241.322 -64.4312 -218.933 -53.8289 -117.614 56.4813 GPRESSAVG: 340950 -86.1165 234.194 188.073 242.984 -55.6115 -211 -60.7632 -134.344 53.1872 ENERGY: 340950 2725.0664 11993.9645 6321.8753 258.1955 -122145.9737 1803.3925 745.2950 0.0000 30722.4779 -67575.7066 299.1709 -67361.2432 -67361.4495 299.5277 23.0909 44.3345 459786.9919 -29.1842 -29.5136 TCL: membrane dimensions at step 90000: {16.1979104065 -14.9486561234} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4669 4768 4792 4834 4840 4915 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10200 10236 10242 10245 10275 10389 10413 10479 10575 10608 10671 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15060 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 15828 16086 18949 18979 18991 19015 19126 19132 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 25852 26512 27439 30867 30921 30945 34744 36558 36642 36669 36720 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5053 5068 5425 5803 5809 9855 9906 9909 9945 10011 10086 10188 10287 10341 10350 10383 10455 10461 10464 10545 10551 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15003 15057 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19150 19177 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 21346 21421 24142 24403 24979 26110 26497 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 37606 38197 38833 38875 39331 39715 40021 43678 TCL: Reassign waters to push at step: 90000 WRITING COORDINATES TO DCD FILE AT STEP 341000 WRITING COORDINATES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART COORDINATES PRESSURE: 341000 149.856 -358.904 52.2107 -256.852 -63.375 112.559 -113.478 120.842 341.546 GPRESSURE: 341000 119.222 -287.23 102.763 -351.143 -118.504 96.9181 -220.555 90.3659 456.295 PRESSAVG: 341000 -8.67654 15.8132 -31.0562 69.1289 13.5229 -98.5309 -184.637 8.59644 -35.4685 GPRESSAVG: 341000 -7.34195 16.6878 -31.1814 71.1222 8.00752 -112.391 -178.808 22.0947 -31.736 TIMING: 341000 CPU: 2536.08, 0.0280204/step Wall: 2536.08, 0.0280204/step, 1.25314 hours remaining, 88074 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 341000 2727.6028 11965.8949 6312.1012 239.2862 -122373.1535 2015.6683 723.3557 0.0000 30913.9295 -67475.3150 301.0352 -67262.6784 -67258.6027 300.2724 142.6756 152.3376 459774.9426 -10.2074 -10.3568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 341000 WRITING VELOCITIES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 341050 414.948 -302.529 -134.669 -479.816 -137.858 286.729 -169.114 -375.59 -382.33 GPRESSURE: 341050 536.921 -252.072 -52.1475 -638.018 -46.9254 410.212 -298.721 -349.725 -474.565 PRESSAVG: 341050 -36.8697 -186.653 -1.99994 -241.935 -3.13654 357.444 -104.903 11.5082 29.4688 GPRESSAVG: 341050 -32.7702 -184.558 -17.4126 -243.81 -5.95098 367.165 -90.1409 7.58067 29.6272 ENERGY: 341050 2693.1504 11956.5193 6322.4155 252.9369 -122247.6024 2008.7871 735.1593 0.0000 30725.3672 -67553.2667 299.1990 -67339.1198 -67341.8038 299.8583 -35.0800 5.1436 460329.9064 -3.5125 -3.0313 TCL: membrane dimensions at step 90100: {16.170120692 -14.9649985876} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4669 4768 4792 4834 4840 4915 5020 5056 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9858 9918 9987 10047 10062 10077 10161 10200 10224 10236 10242 10245 10275 10389 10413 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15804 15828 16086 16215 18949 18952 18979 18991 19015 19126 19270 19390 19501 19711 20071 20485 20818 21124 22450 23800 23842 25804 30867 30921 30945 34744 36558 36669 36720 40930 43003 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4960 4966 5053 5068 5182 5425 5803 5809 9855 9906 9909 9945 10011 10032 10086 10188 10287 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15003 15039 15057 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19150 19177 19195 19234 19246 19291 19333 19357 19411 19477 19546 19633 19678 19744 19771 19861 19900 20989 21346 21421 24142 24403 24979 26110 26497 27346 28240 30876 30882 34732 36528 36588 36657 36856 38833 38875 39331 40021 43678 TCL: Reassign waters to push at step: 90100 PRESSURE: 341100 -126.484 -78.0489 31.6665 -201.042 -320.776 651.201 81.8535 118.656 -249.738 GPRESSURE: 341100 -121.825 -95.3988 72.3211 -121.573 -104.045 566.495 43.5378 41.3624 -375.079 PRESSAVG: 341100 41.8543 -192.765 -59.3456 -367.493 -18.6668 511.005 -40.3774 -199.594 49.6665 GPRESSAVG: 341100 46.8112 -194.474 -46.3617 -368.917 -17.0634 516.898 -39.5181 -199.245 43.7102 ENERGY: 341100 2767.4892 11930.0207 6323.1763 270.1356 -122146.5445 1830.6608 711.9760 0.0000 30733.3826 -67579.7032 299.2771 -67365.5116 -67369.7571 299.7543 -232.3327 -200.3163 460634.5946 24.2847 24.4860 PRESSURE: 341150 -101.986 -532.678 -241.082 -375.669 267.322 -476.644 94.6728 -385.08 71.1272 GPRESSURE: 341150 -87.8794 -277.55 -286.9 -175.791 263.234 -500.344 53.1186 -268.764 158.711 PRESSAVG: 341150 -108.26 -126.439 -58.0898 -99.1842 53.6079 41.3138 168.204 -201.628 -8.87609 GPRESSAVG: 341150 -113.223 -132.564 -63.6759 -88.633 49.8212 31.3922 163.908 -199.317 -0.721825 ENERGY: 341150 2726.8640 11941.1595 6331.2305 245.9119 -122356.0013 1916.6046 721.2602 0.0000 30802.6505 -67670.3202 299.9516 -67458.1460 -67455.2307 299.5628 78.8208 111.3553 460498.0090 -21.1761 -21.3746 TCL: membrane dimensions at step 90200: {16.156501702 -14.98142877} TCL: Waters to push Up: 4435 4453 4540 4549 4573 4594 4633 4660 4669 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5785 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 10047 10062 10077 10140 10161 10200 10224 10236 10242 10245 10275 10413 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15633 15780 15804 15828 16086 18949 18952 18979 18991 19015 19018 19126 19270 19390 19711 20071 20485 20818 21124 22450 23800 23842 25804 26512 27439 30867 30921 30945 34744 36558 36642 36669 36720 40930 43003 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4897 4909 4960 4966 5053 5068 5425 5803 5809 9855 9906 9909 9945 10011 10086 10188 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10596 10617 10698 10722 10977 11004 14913 14949 15003 15039 15057 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19150 19177 19195 19234 19246 19249 19288 19291 19333 19357 19411 19477 19546 19633 19678 19744 19771 19861 19900 21346 21421 24142 24979 26110 26497 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 38833 38875 39331 40021 43678 TCL: Reassign waters to push at step: 90200 PRESSURE: 341200 -593.484 -165.055 115.078 104.781 204.895 -479.729 141.099 104.101 -162.668 GPRESSURE: 341200 -551.87 -249.304 265.345 57.9018 257.973 -574.118 58.1277 131.346 -115.468 PRESSAVG: 341200 -34.1218 -225.751 -84.343 55.5924 10.0886 -478.654 150.545 -44.6094 4.66118 GPRESSAVG: 341200 -28.3703 -216.947 -80.613 52.9383 13.4485 -479.803 163.762 -38.3729 1.45531 ENERGY: 341200 2778.6701 11792.5101 6322.5369 256.5864 -121818.9002 1729.8800 702.1615 0.0000 30566.7525 -67669.8027 297.6545 -67454.7042 -67466.7853 298.7851 -183.7526 -136.4551 460862.0911 -6.4573 -4.4888 PRESSURE: 341250 -243.283 -263.298 290.64 -243.847 -352.589 -142.059 -116.182 119.955 -446.633 GPRESSURE: 341250 -148.201 -169.628 246.592 -322.283 -386.891 -87.4058 -97.8375 230.661 -411.919 PRESSAVG: 341250 -84.1583 -2.87741 233.647 113.734 -29.2101 -288.895 19.0076 147.461 76.1469 GPRESSAVG: 341250 -80.8258 -6.02507 233.632 105.008 -31.6957 -284.789 15.3387 154.455 76.7726 ENERGY: 341250 2794.2481 11878.3567 6274.9820 249.0799 -121891.3601 1679.5596 695.8676 0.0000 30745.4719 -67573.7942 299.3948 -67360.8190 -67364.1562 298.2658 -347.5019 -315.6702 461090.2795 -12.4072 -11.9163 TCL: membrane dimensions at step 90300: {16.140217822 -14.9768983277} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5785 5800 5827 5836 5905 5968 6031 9852 9918 10047 10062 10077 10140 10161 10200 10224 10236 10242 10245 10275 10389 10413 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15300 15441 15582 15633 15780 15804 15828 16086 18949 18952 18979 18991 19015 19018 19126 19132 19270 19300 19390 19711 20071 20485 20818 21124 22450 23800 23842 25804 25921 26512 27439 30867 30921 30945 34744 36558 36642 36669 36720 40930 43003 44644 45706 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4939 4960 4966 5053 5068 5182 5200 5425 5632 5803 5809 9855 9906 9909 9945 10011 10086 10188 10287 10350 10383 10455 10461 10464 10509 10545 10551 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15003 15039 15057 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19123 19150 19177 19195 19234 19246 19291 19333 19357 19411 19546 19633 19678 19744 19771 19861 19900 21346 21421 24142 24979 26110 26293 26497 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 38833 38875 39331 39715 40021 43252 43678 TCL: Reassign waters to push at step: 90300 PRESSURE: 341300 128.385 -47.0821 196.919 -207.196 -113.022 264.859 -284.069 129.834 100.241 GPRESSURE: 341300 172.36 -62.7801 283.599 -135.929 -165.444 313.818 -297.46 305.766 169.708 PRESSAVG: 341300 -23.8349 66.39 331.835 -50.2662 44.2384 -1.71776 -165.957 87.7471 -54.7023 GPRESSAVG: 341300 -29.6653 67.1906 335.998 -49.4957 39.0784 2.91676 -164.559 76.7155 -50.247 ENERGY: 341300 2748.0507 11892.5794 6293.8973 248.5921 -122165.6526 1989.5370 725.9109 0.0000 30773.2249 -67493.8602 299.6651 -67282.4885 -67277.6325 298.9982 38.5344 58.8745 460526.6090 -11.4329 -13.6113 PRESSURE: 341350 -570.474 -413.395 264.952 -392.806 -252.356 83.8576 -25.6182 -356.433 -184.278 GPRESSURE: 341350 -392.601 -382.383 352.094 -455.05 -250.04 13.5905 -76.8738 -320.998 -280.707 PRESSAVG: 341350 17.7991 -65.9951 182.834 -139.531 -76.7825 338.317 -229.148 -16.9837 117.245 GPRESSAVG: 341350 16.0506 -59.9791 188.77 -136.172 -71.0761 336.31 -238.239 -12.1568 113.273 ENERGY: 341350 2813.1035 11946.0000 6328.4446 246.1981 -122088.3534 1808.0816 711.6650 0.0000 30696.8501 -67538.0104 298.9213 -67326.0514 -67322.4298 299.5698 -335.7028 -307.7825 460010.6151 19.4204 19.4159 TCL: membrane dimensions at step 90400: {16.1457107835 -14.9797941601} TCL: Waters to push Up: 4435 4453 4540 4549 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5284 5422 5611 5737 5785 5800 5827 5836 5905 5968 6031 9852 9918 10047 10062 10077 10140 10161 10200 10224 10242 10245 10275 10389 10413 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15633 15780 15804 15828 16086 16215 18949 18952 18979 18991 19015 19126 19132 19270 19300 19390 19501 19711 20071 20485 20818 21124 22450 23800 23842 25804 25921 26512 27439 30867 30921 30945 32708 34744 36558 36642 36669 36720 40930 44644 47077 TCL: Waters to push Down: 4444 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4939 4960 4966 5053 5068 5182 5200 5323 5425 5803 5809 9855 9861 9906 9909 9945 10011 10086 10188 10350 10353 10383 10455 10461 10464 10509 10545 10551 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 15003 15039 15057 15102 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15615 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19123 19150 19177 19195 19234 19246 19291 19333 19357 19411 19633 19678 19744 19771 19900 21346 21421 24142 24979 26110 26293 26497 27346 27514 28240 30876 30882 34732 36588 36657 36856 37606 38833 38875 39331 39715 40021 40024 43252 43678 TCL: Reassign waters to push at step: 90400 PRESSURE: 341400 451.92 -37.0687 180.802 25.5446 430.053 -393.058 350.633 -416.444 281.648 GPRESSURE: 341400 509.272 128.351 213.961 9.74402 505.793 -366.483 274.238 -379.759 269.459 PRESSAVG: 341400 63.3662 -355.86 97.9684 -256.649 101.12 -2.19832 7.76867 -218.956 -115.858 GPRESSAVG: 341400 63.6489 -357.056 94.7799 -259.687 97.4394 -8.09822 11.0079 -222.333 -117.124 ENERGY: 341400 2678.3287 12034.3744 6317.6208 261.9461 -122182.9650 1724.8311 722.2918 0.0000 30818.5239 -67625.0483 300.1062 -67412.0478 -67413.4977 299.5050 387.8736 428.1746 459414.6269 16.2092 14.6550 PRESSURE: 341450 213.57 8.03509 -228.028 -126.767 14.4318 -116.735 296.166 -26.5868 8.48714 GPRESSURE: 341450 293.956 -54.0552 -178.081 -237.3 71.5 -5.3399 371.706 -12.4799 -57.9273 PRESSAVG: 341450 -0.378852 1.89729 -140.342 -39.1082 -25.6254 -175.15 199.688 -119.097 -59.3402 GPRESSAVG: 341450 -1.37988 -7.33234 -138.325 -31.6406 -22.0405 -172.822 196.219 -116.267 -68.2963 ENERGY: 341450 2819.0586 11933.2651 6294.3758 247.2262 -122260.3667 1968.2774 707.8604 0.0000 30795.4589 -67494.8444 299.8816 -67276.9071 -67295.5985 299.1145 78.8295 102.5097 459848.3764 -28.4482 -30.5722 TCL: membrane dimensions at step 90500: {16.1644387052 -15.0164066313} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9918 10047 10062 10077 10140 10161 10200 10242 10245 10275 10389 10413 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15582 15633 15780 15804 15828 16086 18949 18952 18979 18991 19015 19126 19132 19270 19300 19390 19501 19711 20071 20485 20818 21124 22450 23800 23842 25804 25921 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4939 4960 4966 5053 5068 5182 5200 5323 5425 5803 5809 9855 9861 9906 9909 9945 10011 10086 10188 10350 10353 10383 10455 10461 10464 10509 10545 10551 10563 10590 10596 10617 10698 10821 10977 11004 14913 14949 15003 15039 15057 15102 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15615 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19060 19150 19177 19195 19234 19246 19291 19333 19357 19411 19537 19633 19678 19744 19771 19861 21346 21421 24142 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 37606 38197 38833 38875 39331 39715 40021 40024 43429 43678 TCL: Reassign waters to push at step: 90500 PRESSURE: 341500 -311.555 -32.4849 -471.043 -245.031 -120.995 -313.719 1.1867 -60.6924 173.491 GPRESSURE: 341500 -340.913 10.89 -484.552 -286.054 -55.1116 -257.573 -26.1887 35.6975 191.556 PRESSAVG: 341500 54.44 221.97 -312.23 50.8263 52.6977 -3.92529 236.563 166.453 64.6261 GPRESSAVG: 341500 41.2257 228.433 -312.954 40.9096 56.4221 -2.72462 237.839 176.87 76.0488 TIMING: 341500 CPU: 2550.36, 0.0285529/step Wall: 2550.36, 0.0285529/step, 1.27298 hours remaining, 87790 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 341500 2728.3798 11981.8578 6323.9841 240.3925 -122128.9697 1780.2137 724.8633 0.0000 30978.8013 -67370.4773 301.6669 -67156.8392 -67158.5448 300.1016 -86.3529 -68.1561 460326.1602 57.2546 57.8989 PRESSURE: 341550 42.4355 -341.39 -178.028 -387.272 131.435 -306.785 -111.385 222.899 159.859 GPRESSURE: 341550 191.817 -285.129 -287.094 -156.736 135.743 -369.454 20.3899 131.298 44.5506 PRESSAVG: 341550 15.3003 100.76 -339.758 -40.1737 -77.5355 -320.908 -76.0878 80.3806 104.424 GPRESSAVG: 341550 21.4021 97.2783 -337.421 -26.0116 -81.9831 -324.268 -73.6648 76.8764 102.016 ENERGY: 341550 2752.4222 12051.7646 6362.2196 261.6817 -122188.9967 1996.1613 723.0127 0.0000 30785.9936 -67255.7409 299.7894 -67042.2821 -67039.8983 300.4408 111.2431 124.0370 460158.5872 14.0629 13.8117 TCL: membrane dimensions at step 90600: {16.2385502469 -15.0891298488} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5785 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10140 10161 10200 10236 10242 10245 10275 10389 10413 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15030 15054 15120 15132 15165 15225 15267 15300 15441 15582 15588 15633 15804 15828 18949 18952 18979 18991 19015 19126 19132 19270 19300 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 25921 27439 30867 30921 30945 34744 36558 36669 36720 40930 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4939 4960 4966 5053 5068 5200 5425 5677 5803 5809 5875 9855 9861 9906 9909 9945 10011 10086 10188 10287 10350 10353 10383 10455 10461 10464 10509 10545 10551 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14886 14913 14949 15066 15102 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15615 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19150 19177 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 21346 21421 24142 24979 26110 26293 26497 26746 27346 27514 28240 30876 30882 32822 34726 34732 36528 36588 36657 36856 38197 38833 38875 39331 39715 43429 43678 TCL: Reassign waters to push at step: 90600 PRESSURE: 341600 263.103 -57.6972 -489.876 -4.17762 35.0044 -41.1473 -530.542 -31.5803 78.3499 GPRESSURE: 341600 230.102 -189.673 -506.024 -50.0897 93.3214 38.9271 -427.42 -2.97472 92.7025 PRESSAVG: 341600 46.7177 73.0103 -135.214 113.04 115.248 -281.333 -178.834 37.5257 -22.861 GPRESSAVG: 341600 41.7564 76.2602 -139.379 112.75 117.292 -277.607 -175.235 44.2307 -21.735 ENERGY: 341600 2827.6980 11875.4816 6305.6592 267.0520 -122223.2940 2018.5247 705.2241 0.0000 31100.1250 -67123.5294 302.8484 -66910.0477 -66907.2198 300.7703 125.4857 138.7087 460881.3768 46.3681 45.7710 PRESSURE: 341650 93.4514 352.428 166.378 339.087 9.3226 247.457 85.4422 -35.6885 -1.17594 GPRESSURE: 341650 127.349 330.623 205.812 263.622 101.324 147.943 78.1878 -98.6698 -24.3083 PRESSAVG: 341650 1.12036 -22.7923 -189.506 14.7244 -50.0371 29.7675 -266.085 -98.6225 -80.2516 GPRESSAVG: 341650 0.547565 -29.0839 -186.189 4.05243 -52.6707 28.2226 -270.705 -96.7563 -71.8837 ENERGY: 341650 2776.5079 11996.6855 6289.6874 262.8326 -121816.2684 1769.2802 749.2756 0.0000 30861.6460 -67110.3533 300.5261 -66896.5727 -66891.7458 300.7571 33.8660 68.1218 461452.7454 -43.0561 -41.3356 TCL: membrane dimensions at step 90700: {16.2206798452 -15.1079435481} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9918 10047 10062 10077 10140 10161 10200 10242 10245 10275 10389 10413 10479 10608 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15300 15441 15492 15582 15588 15633 15804 15828 18952 18979 18991 19015 19126 19132 19270 19300 19390 19501 19711 20071 20485 20818 21124 22450 23800 23842 25804 25921 26512 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 44644 47077 TCL: Waters to push Down: 4444 4468 4582 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4939 4960 4966 5053 5425 5677 5803 5809 5875 9855 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10509 10545 10551 10560 10563 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15003 15066 15102 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15564 15615 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19150 19177 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 21346 21421 24142 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 32822 34732 36528 36588 36657 36856 37606 38833 38875 39331 39715 43252 43678 TCL: Reassign waters to push at step: 90700 PRESSURE: 341700 341.954 75.3143 5.47035 -195.103 42.2304 316.454 17.2146 -110.736 403.791 GPRESSURE: 341700 350.346 162.82 -53.5225 -138.231 226.278 285.849 186.232 8.48026 308.135 PRESSAVG: 341700 -55.9015 22.8381 -21.9773 -136.081 65.6235 345.018 -94.2796 -19.3774 -38.6893 GPRESSAVG: 341700 -51.678 34.4988 -22.0654 -135.119 63.4678 344.176 -85.8367 -18.3212 -48.1197 ENERGY: 341700 2727.5266 11969.1111 6252.2231 245.5797 -121927.3272 1863.5170 704.0302 0.0000 31098.7936 -67066.5460 302.8354 -66852.1241 -66848.0020 301.2352 262.6585 294.9198 461380.1730 -9.6558 -12.1100 PRESSURE: 341750 -271.399 354.804 77.9298 229.934 35.0093 184.584 83.2685 21.2075 -448.958 GPRESSURE: 341750 -158.098 188.795 90.6754 268.05 -59.649 245.343 97.9197 -0.723272 -378.788 PRESSAVG: 341750 41.5087 81.8516 98.6483 -170.99 81.924 207.48 132.904 -70.9653 15.5644 GPRESSAVG: 341750 34.8974 70.9141 99.2951 -164.35 83.2421 211.805 124.003 -72.34 22.4828 ENERGY: 341750 2724.4458 12066.6200 6311.7253 239.7300 -121561.5265 1585.5665 715.6179 0.0000 30749.8209 -67168.0001 299.4372 -66954.4567 -66947.3038 300.9534 -228.4491 -198.8451 461499.4663 46.3324 46.8741 TCL: membrane dimensions at step 90800: {16.197508109 -15.0996666672} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9918 9987 10047 10062 10077 10200 10236 10242 10245 10275 10413 10479 10575 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15036 15054 15120 15132 15165 15225 15300 15441 15582 15633 15804 15828 18952 18979 18991 19015 19018 19126 19270 19300 19390 19501 19711 20071 20485 20818 21124 22450 23800 23842 25804 25921 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 43003 44644 47077 TCL: Waters to push Down: 4444 4468 4582 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4939 4960 4966 5053 5068 5221 5425 5803 5809 9855 9906 9909 10011 10188 10287 10350 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 15003 15066 15102 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15564 15615 15756 15825 15909 15984 16068 16074 16077 16104 19021 19060 19150 19177 19183 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 21346 21421 24142 24403 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 37606 38197 38833 38875 39331 39715 40024 43252 43429 43678 TCL: Reassign waters to push at step: 90800 PRESSURE: 341800 -218.873 -344.121 60.4809 -211.067 -646.529 186.463 95.4537 345.138 -146.303 GPRESSURE: 341800 -291.991 -341.378 81.636 -186.453 -406.526 169.844 38.2346 243.981 -291.247 PRESSAVG: 341800 36.6055 -92.368 -124.983 -39.563 33.3664 88.3901 -91.2026 51.4347 -8.80589 GPRESSAVG: 341800 43.2987 -107.966 -131.354 -44.9201 22.9606 84.7326 -86.5613 50.4084 -2.63208 ENERGY: 341800 2788.1934 12048.1250 6306.1133 246.7765 -121675.0526 1617.7420 754.8275 0.0000 30732.9491 -67180.3258 299.2729 -66968.0081 -66958.3753 300.0626 -337.2349 -329.9212 461572.3856 20.3887 21.2091 PRESSURE: 341850 431.299 165.905 -383.61 490.87 53.3974 -387.27 -415.252 -198.021 -50.8212 GPRESSURE: 341850 448.28 204.096 -449.058 507.378 59.4483 -356.31 -319.483 -127.657 -21.1359 PRESSAVG: 341850 25.3248 -90.7497 -136.353 208.302 -35.5605 -341.595 -146.29 -95.7718 -28.6453 GPRESSAVG: 341850 21.813 -63.5593 -140.048 210.876 -22.6607 -342.725 -141.452 -105.51 -39.3364 ENERGY: 341850 2779.4040 12015.4118 6344.3845 258.9764 -121798.4099 1808.1367 711.4398 0.0000 30695.2953 -67185.3615 298.9062 -66969.7039 -66973.1073 300.1953 144.6252 162.1976 460897.4369 -12.9603 -13.3947 TCL: membrane dimensions at step 90900: {16.2449849435 -15.1348223389} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4915 5020 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 9987 10047 10062 10077 10161 10200 10242 10245 10275 10389 10413 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15036 15054 15120 15132 15165 15225 15267 15300 15441 15582 15633 15804 15828 18952 18979 18991 19015 19018 19126 19270 19390 19501 19711 19837 20071 20485 20818 23800 23842 25804 25921 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4939 4966 5053 5068 5221 5425 5803 5809 9855 9873 9906 10011 10086 10188 10287 10350 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 15003 15057 15066 15102 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15564 15615 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19150 19177 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 21346 21421 24142 24403 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 37606 38197 38833 38875 39331 39715 40024 43252 43678 TCL: Reassign waters to push at step: 90900 PRESSURE: 341900 -465.218 -194.854 -140.739 -61.2321 -123.436 -145.155 -137.932 -281 -39.0705 GPRESSURE: 341900 -333.941 -53.7508 -83.7515 -81.9673 -177.286 -246.709 -178.072 -308.501 -39.189 PRESSAVG: 341900 17.0762 17.4751 -74.5825 223.857 58.5562 -118.275 -120.159 -67.5317 19.9106 GPRESSAVG: 341900 18.6032 11.7907 -64.3068 227.391 49.86 -112.312 -132.688 -71.355 23.3867 ENERGY: 341900 2772.2023 11975.9378 6315.3670 263.7501 -121727.0393 1686.1738 702.6294 0.0000 30886.7687 -67124.2102 300.7707 -66907.0553 -66915.7377 300.1946 -209.2415 -183.4718 460759.2732 31.8477 30.6166 PRESSURE: 341950 152.779 -34.6132 348.529 -140.181 -261.649 250.184 247.777 -21.1305 848.57 GPRESSURE: 341950 95.9037 47.9789 397.152 -233.345 -104.953 320.562 201.532 -45.3652 758.268 PRESSAVG: 341950 25.9239 100.782 348.55 114.437 30.0457 189.642 285.843 -42.4676 59.9274 GPRESSAVG: 341950 27.939 101.804 347.657 114.802 39.6607 181.635 287.062 -42.2126 54.4524 ENERGY: 341950 2750.7642 12064.5570 6273.1506 241.2940 -121975.8248 1874.7196 730.1202 0.0000 31024.1847 -67017.0346 302.1089 -66804.3184 -66794.5929 301.4347 246.5666 249.7396 460569.1254 38.6323 40.6840 TCL: membrane dimensions at step 91000: {16.2652773371 -15.1378952249} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4915 5020 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 9987 10047 10062 10077 10161 10200 10236 10242 10245 10275 10389 10413 10479 10671 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 14979 14982 15036 15054 15120 15132 15165 15225 15267 15300 15441 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19018 19126 19132 19270 19390 19501 19711 19837 20071 20485 20818 21124 22450 23800 23842 25804 25921 30702 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 43003 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4939 4966 5053 5068 5221 5323 5425 5635 5803 5809 9855 9906 10011 10086 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 15003 15066 15102 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15564 15615 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19150 19177 19195 19234 19246 19249 19276 19291 19333 19357 19411 19477 19633 19678 19744 19861 21346 21421 24142 24403 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 37606 38197 38833 38875 39331 39715 40024 43252 43678 TCL: Reassign waters to push at step: 91000 WRITING COORDINATES TO DCD FILE AT STEP 342000 WRITING COORDINATES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 342000 -165.995 196.582 6.93554 -95.0832 183.742 335.188 41.1679 -102.603 388.461 GPRESSURE: 342000 -165.768 134.911 -14.2274 -155.319 117.726 442.431 71.941 -142.114 484.069 PRESSAVG: 342000 90.4079 134.426 427.871 -129.555 22.4481 293.953 388.836 -68.3136 -5.76947 GPRESSAVG: 342000 80.49 129.915 430.551 -134.996 30.5303 301.445 388.047 -68.1906 3.11392 TIMING: 342000 CPU: 2564.34, 0.0279509/step Wall: 2564.34, 0.0279509/step, 1.24226 hours remaining, 88014 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 342000 2728.8845 12164.3636 6315.8839 235.8310 -122242.3278 2140.2603 719.0195 0.0000 30889.0367 -67049.0483 300.7928 -66829.9745 -66841.6331 302.3942 135.4027 145.3421 461077.7784 35.6955 38.0447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 342000 PRESSURE: 342050 -517.378 -200.342 -201.133 -388.428 -378.628 -63.2477 -299.545 -242.148 157.467 GPRESSURE: 342050 -518.085 -125.758 -355.687 -268.858 -316.392 -35.9695 -219.63 -393.713 200.802 PRESSAVG: 342050 64.2825 -10.0433 -192.615 -270.012 25.4953 193.927 -173.002 -91.494 33.3133 GPRESSAVG: 342050 73.6693 -12.1372 -206.457 -258.304 27.1446 184.81 -167.227 -91.2678 28.5523 ENERGY: 342050 2804.0819 12048.7147 6316.6966 246.9679 -121746.5620 1772.6054 728.6058 0.0000 30804.2115 -67024.6783 299.9668 -66807.1565 -66811.4165 300.9155 -246.1799 -211.2251 461541.4031 41.0304 43.1221 TCL: membrane dimensions at step 91100: {16.3011719649 -15.1615436792} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4915 5020 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 9987 10047 10062 10077 10161 10200 10236 10242 10245 10275 10326 10389 10413 10479 10608 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 14982 15036 15054 15120 15132 15165 15225 15267 15300 15324 15441 15492 15582 15588 15633 15804 15828 16086 18949 18952 18979 18991 19015 19018 19126 19270 19390 19711 20071 20485 20818 21124 22450 23800 23842 25804 25921 27439 30702 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 43003 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4939 4960 4966 5053 5068 5182 5221 5425 5677 5803 5809 9855 9906 10011 10086 10188 10287 10350 10353 10383 10455 10461 10464 10509 10545 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14913 14949 15003 15057 15066 15102 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15564 15615 15654 15678 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19150 19177 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 21346 21421 24142 24403 24979 25423 26110 26293 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38140 38197 38833 38875 39331 39715 43252 43678 TCL: Reassign waters to push at step: 91100 PRESSURE: 342100 588.425 16.888 -159.427 58.6649 -383.458 -99.0388 -377.736 77.1142 -282.166 GPRESSURE: 342100 548.372 -24.7204 -153.129 54.1016 -337.119 -181.038 -338.373 86.7207 -208.045 PRESSAVG: 342100 96.7661 -2.31477 -230.934 -79.3137 0.917031 27.9639 -396.989 -76.6128 -13.4882 GPRESSAVG: 342100 103.929 -6.40104 -233.681 -73.0769 -2.04771 35.5443 -400.393 -81.9542 -12.5101 ENERGY: 342100 2797.5132 12045.9194 6285.5746 236.7508 -121922.4419 1934.6613 718.1922 0.0000 30949.3325 -66954.4979 301.3800 -66736.5070 -66743.2860 301.2892 -25.7328 1.0694 462289.7477 28.0650 29.7903 PRESSURE: 342150 -476.855 152.473 7.48668 273.17 -236.167 -146.786 -202.86 272.994 -436.305 GPRESSURE: 342150 -499.774 82.6816 18.895 437.039 -213.923 -165.906 -168.509 329.976 -352.774 PRESSAVG: 342150 -43.7263 14.9177 -46.4406 94.0396 -74.8378 -156.84 -305.131 211.926 -95.216 GPRESSAVG: 342150 -51.8477 10.3557 -45.367 84.9387 -73.2327 -156.329 -297.391 213.716 -88.3896 ENERGY: 342150 2742.7376 12064.9405 6287.4766 261.0668 -121962.5418 1763.9548 730.3217 0.0000 31214.8631 -66897.1806 303.9657 -66678.9524 -66686.1182 301.8342 -383.1091 -355.4902 463420.2269 -71.2600 -71.1567 TCL: membrane dimensions at step 91200: {16.3011045883 -15.1428036467} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4669 4768 4792 4834 4840 4888 4900 4915 5020 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 9987 10047 10062 10077 10161 10200 10242 10245 10275 10326 10389 10413 10479 10608 10671 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 14982 15036 15054 15120 15132 15165 15225 15267 15300 15324 15441 15582 15588 15633 15804 15828 18949 18952 18979 18991 19015 19018 19126 19132 19270 19390 19711 20071 20485 20818 21124 21880 22450 23800 23842 25804 25921 26512 27439 27976 30702 30867 30921 30945 34744 36558 36669 36720 39217 40930 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4909 4939 4960 4966 5053 5068 5221 5425 5635 5677 5803 5809 5875 9855 9906 9909 10011 10188 10287 10350 10353 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15057 15066 15102 15186 15249 15288 15357 15396 15420 15471 15486 15522 15549 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19150 19177 19195 19234 19246 19249 19291 19333 19357 19411 19546 19633 19678 19744 19771 19861 19900 21346 21421 24142 24403 24979 25423 26110 26497 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 37606 38197 38833 38875 39331 39715 43252 43678 TCL: Reassign waters to push at step: 91200 PRESSURE: 342200 -148.553 238.001 583.733 383.76 319.771 -243.783 342.343 -50.7347 -340.995 GPRESSURE: 342200 -58.6812 203.334 533.775 411.161 344.503 -211.984 370.907 -13.0035 -334.089 PRESSAVG: 342200 -128.88 96.8622 71.6317 231.324 61.7797 -269.238 -134.977 65.7251 40.4664 GPRESSAVG: 342200 -119.744 114.617 74.5711 223.103 57.5114 -281.697 -141.107 84.0576 37.3681 ENERGY: 342200 2833.7936 11983.0365 6314.0570 243.9066 -121963.2748 1926.5609 721.6973 0.0000 30970.7332 -66969.4897 301.5884 -66756.0503 -66741.6232 302.2607 -56.5922 -16.0891 463056.1999 -8.8780 -8.2883 PRESSURE: 342250 -10.8867 52.6552 516.604 291.582 315.385 345.922 104.904 64.7329 356.229 GPRESSURE: 342250 63.9911 -0.0844744 378.802 354.439 329.364 226.86 -1.93804 -55.0158 414.069 PRESSAVG: 342250 9.45758 -72.8757 334.592 125.559 -28.0272 94.8616 -6.41815 24.9867 7.55283 GPRESSAVG: 342250 1.30847 -96.391 328.906 138.975 -23.9214 97.793 -13.7887 20.8371 5.32101 ENERGY: 342250 2721.2402 12102.4158 6280.2052 267.6267 -122027.3438 1918.2015 728.1770 0.0000 31171.3723 -66838.1051 303.5422 -66619.3785 -66626.4937 301.7855 220.2424 269.1413 462508.7134 -3.6723 -5.7640 TCL: membrane dimensions at step 91300: {16.2835604325 -15.1311935865} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4669 4768 4792 4834 4840 4888 4915 5020 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 9987 10047 10062 10077 10161 10200 10236 10242 10245 10275 10326 10389 10413 10479 10608 10671 10779 10797 11181 14871 14874 14880 14925 14928 14967 14982 15036 15054 15120 15132 15165 15225 15267 15291 15300 15324 15441 15582 15588 15633 15804 15828 18949 18952 18979 18991 19015 19018 19126 19132 19270 19300 19390 19711 20071 20485 20818 21124 22450 23800 23842 25804 25921 27439 27976 30702 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4897 4939 4960 4966 5053 5068 5221 5425 5677 5803 5809 5875 9855 9906 10011 10188 10287 10350 10353 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15003 15057 15063 15066 15102 15186 15249 15288 15357 15396 15420 15438 15486 15522 15549 15552 15564 15615 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19177 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 20989 21346 21421 24142 24403 24979 25423 26110 26497 27346 27514 28240 30876 30882 34732 36528 36588 36657 36856 37606 38197 38833 38875 39331 39715 40024 43678 TCL: Reassign waters to push at step: 91300 PRESSURE: 342300 -381.051 -123.176 347.965 -280.333 -379.09 383.883 215.945 26.3724 27.3845 GPRESSURE: 342300 -240.061 62.3589 246.685 -116.393 -433.159 314.233 79.5554 -20.648 31.1038 PRESSAVG: 342300 -27.7086 -37.1367 278.212 49.5522 -23.256 404.181 5.91767 -2.16156 3.56711 GPRESSAVG: 342300 -20.6345 -19.6103 286.423 49.337 -23.9474 405.714 8.01827 -12.4465 2.17675 ENERGY: 342300 2762.8849 12093.2095 6339.8716 265.1184 -121778.5299 1842.2282 706.4969 0.0000 30813.4897 -66955.2307 300.0572 -66732.1707 -66757.1166 301.2731 -244.2520 -214.0385 462955.7374 -15.7991 -14.1351 PRESSURE: 342350 -91.4171 -270.936 -446.039 -288.541 682.839 -4.13297 -141.357 121.993 453.649 GPRESSURE: 342350 -20.2812 -195.07 -452.968 -294.675 732.197 163.507 -93.9461 41.8638 418.929 PRESSAVG: 342350 -56.1355 -151.504 -29.6382 -277.894 61.9786 -2.62715 118.671 -141.934 61.0126 GPRESSAVG: 342350 -54.6113 -161.922 -30.5373 -268.234 64.7624 2.99877 124.027 -129.004 57.42 ENERGY: 342350 2704.8755 12102.5467 6238.6572 257.0016 -122196.2094 2028.7923 734.0376 0.0000 31157.6430 -66972.6554 303.4085 -66757.3107 -66752.3657 302.6153 348.3570 376.9483 462175.9356 22.2852 22.5237 TCL: membrane dimensions at step 91400: {16.2673378688 -15.0870706983} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4915 5020 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 10047 10062 10077 10161 10200 10242 10245 10275 10389 10413 10479 10671 10779 10797 11181 14871 14874 14880 14925 14928 14967 15036 15042 15054 15120 15132 15165 15225 15267 15291 15300 15324 15441 15582 15588 15633 15804 15828 16086 18949 18952 18979 18991 19015 19018 19126 19132 19270 19300 19390 19711 20071 20485 20818 21124 22450 23800 23842 25804 25921 27439 27976 30702 30867 30921 30945 34744 36558 36642 36669 36720 40930 44644 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4939 4960 4966 5053 5068 5221 5425 5677 5803 5809 5875 9855 9894 9906 10011 10086 10188 10287 10350 10353 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15003 15057 15066 15102 15186 15249 15288 15357 15396 15420 15486 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19048 19060 19123 19177 19195 19234 19246 19249 19291 19333 19357 19411 19633 19678 19744 19771 19861 19900 21346 21421 24142 24403 24979 25423 26110 26497 26746 27346 27514 28240 30876 30882 34732 36528 36588 36856 37606 38833 38875 39331 39715 43678 TCL: Reassign waters to push at step: 91400 PRESSURE: 342400 -564.844 -24.9225 -526.369 -38.1278 -634.428 -126.632 -439.588 279.198 -833.468 GPRESSURE: 342400 -636.077 -30.2354 -560.542 78.4235 -594.672 -158.438 -346.061 103.817 -738.316 PRESSAVG: 342400 6.29524 -139.977 -379.25 -148.844 -104.17 -136.835 -192.556 167.15 -63.5166 GPRESSAVG: 342400 0.723552 -144.952 -375.814 -137.698 -98.4818 -143.832 -193.717 161.773 -64.1611 ENERGY: 342400 2765.2171 11982.2669 6286.1542 245.0037 -121910.3328 1858.7027 699.5622 0.0000 31033.4628 -67039.9633 302.1992 -66827.7267 -66810.8101 301.4639 -677.5800 -656.3550 462317.2410 -53.7971 -53.9731 PRESSURE: 342450 -185.414 138.162 -371.523 114.36 -225.123 -247.839 -463.748 -130.649 -439.883 GPRESSURE: 342450 -17.1757 141.86 -311.597 163.888 -241.05 -238.181 -436.437 -137.787 -534.024 PRESSAVG: 342450 -65.8609 213.742 -350.026 176.258 20.1981 -23.0461 -325.558 295.592 56.9031 GPRESSAVG: 342450 -61.5256 209.4 -361.123 163.424 18.9442 -17.0753 -323.41 284.999 57.2503 ENERGY: 342450 2789.8500 12009.4927 6314.9522 241.1339 -121831.8422 1704.3830 705.6519 0.0000 30982.2823 -67084.0963 301.7008 -66868.7369 -66864.3744 300.6299 -283.4733 -264.0833 461964.9498 3.7468 4.8896 TCL: membrane dimensions at step 91500: {16.2557413254 -15.1158028176} TCL: Waters to push Up: 4435 4453 4465 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 9987 10047 10062 10077 10161 10200 10236 10242 10245 10275 10389 10413 10479 10608 10671 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15036 15042 15054 15120 15132 15165 15225 15267 15291 15300 15324 15441 15582 15633 15804 15828 18949 18979 18991 19015 19018 19126 19132 19270 19390 19711 20071 20485 20818 21124 23800 23842 25804 25921 26512 27439 27976 30702 30867 30921 30945 32708 34744 36558 36642 36669 36720 39217 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4939 4960 4966 5068 5200 5221 5323 5425 5635 5677 5803 5809 9855 9894 9906 10011 10188 10287 10350 10353 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10722 10821 10977 11004 14913 14949 14955 15003 15066 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15654 15711 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19150 19177 19195 19234 19246 19249 19276 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 21346 21421 24142 24250 24403 24979 25423 26110 26293 26497 27346 28240 30876 30882 34726 34732 36528 36588 36856 37606 38197 38833 38875 39331 39715 40024 43429 43678 TCL: Reassign waters to push at step: 91500 PRESSURE: 342500 307.519 203.739 536.527 86.2174 48.803 -390.637 220.378 -667.651 624.261 GPRESSURE: 342500 265.5 259.576 554.017 204.866 199.493 -275.131 278.408 -621.214 589.636 PRESSAVG: 342500 5.71395 178.564 225.525 84.7089 -107.756 5.09347 58.7763 -123.341 -37.9695 GPRESSAVG: 342500 4.1573 173.63 239.517 89.9557 -105.253 3.73307 51.2791 -125.921 -37.3673 TIMING: 342500 CPU: 2578.23, 0.0277851/step Wall: 2578.23, 0.0277851/step, 1.23104 hours remaining, 87823 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 342500 2752.5770 11927.9542 6322.5970 236.0792 -122211.0366 2056.0193 706.2396 0.0000 31195.0716 -67014.4987 303.7729 -66798.5077 -66794.7589 301.0078 326.8610 351.5430 461482.7565 -46.6704 -46.1544 PRESSURE: 342550 83.696 -75.7294 331.548 -79.9014 60.0253 221.849 113.436 -275.16 -205.13 GPRESSURE: 342550 59.9107 -201.062 177.153 -116.727 95.8803 256.752 136.17 -212.259 -169.585 PRESSAVG: 342550 49.2557 -5.67931 236.234 -44.0378 -7.87233 130.597 -54.6859 -336.512 -3.69384 GPRESSAVG: 342550 45.9397 6.18705 239.053 -51.4583 -5.86818 131.686 -46.3856 -332.795 -3.31174 ENERGY: 342550 2819.4560 12113.6302 6333.7796 280.1326 -121939.1072 1852.6924 713.6233 0.0000 30838.2832 -66987.5099 300.2986 -66773.6035 -66764.5531 301.7149 -20.4697 -4.5980 460584.5915 12.5632 12.2532 TCL: membrane dimensions at step 91600: {16.2384685397 -15.0718388665} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4915 5020 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9987 10047 10062 10077 10161 10200 10236 10242 10245 10275 10389 10413 10479 10575 10608 10671 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15291 15300 15441 15582 15588 15633 15804 15828 16086 18949 18952 18979 18991 19015 19126 19132 19270 19390 19711 20071 20485 20818 21124 23800 23842 25804 25921 26512 27439 27976 30702 30867 30921 30945 32708 34744 36558 36642 36669 36720 39217 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4738 4741 4777 4819 4855 4897 4909 4939 4966 5068 5200 5221 5425 5635 5677 5803 5809 5875 9855 9894 9906 10011 10071 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15039 15066 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15615 15654 15711 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19177 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 20989 21346 21421 24142 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 34732 36588 36856 37606 38833 38875 39331 39715 40021 40024 43252 43429 43678 TCL: Reassign waters to push at step: 91600 PRESSURE: 342600 154.735 -397.871 -386.004 -429.148 -192.405 48.7759 -439.597 -157.657 -49.7407 GPRESSURE: 342600 100.806 -237.97 -352.14 -473.215 -156.308 112.826 -482.551 -319.504 3.27012 PRESSAVG: 342600 -95.7198 -338.996 122.561 -358.3 -8.12478 92.7897 10.7929 -246.897 24.3206 GPRESSAVG: 342600 -90.6981 -339.625 124.989 -359.483 -3.75785 89.0799 -4.37221 -250.744 16.6003 ENERGY: 342600 2771.4442 12116.4027 6335.2158 257.9662 -121808.7766 1759.9293 737.9569 0.0000 30886.2107 -66943.6508 300.7653 -66728.1151 -66724.0513 301.0078 -29.1368 -17.4106 461259.8946 -26.5080 -25.9519 PRESSURE: 342650 -181.812 587.202 -321.649 489.633 -560.089 -103 -463.076 -71.0599 131.954 GPRESSURE: 342650 -88.1991 502.876 -307.09 590.266 -607.589 9.02502 -271.309 -153.961 149.563 PRESSAVG: 342650 32.2184 215.809 -190.298 144.868 31.66 113.655 -272.811 25.5616 99.1056 GPRESSAVG: 342650 30.9591 212.477 -191.741 144.817 23.433 113.009 -263.943 21.8114 109.13 ENERGY: 342650 2781.7241 12020.4930 6291.9046 268.2801 -122057.4127 1989.4476 727.9774 0.0000 30935.8876 -67041.6982 301.2490 -66822.7199 -66829.4240 301.6783 -203.3155 -182.0750 461146.6085 54.3280 54.5074 TCL: membrane dimensions at step 91700: {16.235404872 -15.06625556} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10200 10236 10242 10245 10275 10389 10413 10479 10671 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15291 15300 15441 15582 15588 15633 15804 15828 16086 16215 18949 18952 18979 18991 19015 19018 19126 19132 19270 19390 19396 19711 20071 20485 20818 21124 22450 23800 23842 25804 25852 25921 26512 27439 27976 30702 30834 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 43894 44644 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4738 4741 4777 4819 4855 4897 4909 4939 4966 5068 5182 5200 5221 5323 5425 5635 5677 5803 5809 9855 9894 9906 10011 10188 10287 10350 10353 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15564 15615 15654 15711 15756 15825 15909 15984 16032 16068 16074 16077 16104 19021 19030 19060 19123 19177 19195 19234 19246 19249 19291 19333 19357 19411 19477 19678 19744 19771 19813 19861 19900 20989 21346 21421 24142 24979 25423 26110 26497 27346 28240 30876 30882 34732 36528 36588 36856 37606 38197 38833 38875 39331 39715 40021 40024 43252 43429 43678 TCL: Reassign waters to push at step: 91700 PRESSURE: 342700 -174.21 378.12 254.218 273.258 77.872 -474.096 70.0199 -404.386 -247.272 GPRESSURE: 342700 -140.915 431.382 278.396 245.752 25.6536 -457.727 7.90391 -484.702 -193.509 PRESSAVG: 342700 8.23498 303.297 -25.0184 175.013 -90.8459 -112.15 -193.924 -58.7747 20.6404 GPRESSAVG: 342700 7.48604 292.567 -28.3938 176.595 -84.7469 -122.74 -194.893 -52.151 14.7892 ENERGY: 342700 2798.1041 11992.0668 6288.4942 279.6234 -122220.6703 2142.1274 733.5662 0.0000 30851.6193 -67135.0689 300.4285 -66917.1044 -66921.8664 301.0590 -114.5367 -102.9234 461916.1698 -20.6568 -20.8239 PRESSURE: 342750 -107.214 220.308 106.093 207.101 -140.325 244.109 190.174 151.914 469.153 GPRESSURE: 342750 -139.6 363.618 105.902 39.1782 -124.65 213.039 158.626 112.518 525.021 PRESSAVG: 342750 10.5316 271.099 187.24 161.297 49.766 -215.612 129.086 -212.615 6.37493 GPRESSAVG: 342750 14.0234 278.512 196.374 154.252 45.0174 -207.004 127.344 -213.869 9.54968 ENERGY: 342750 2734.5938 12118.2324 6261.2765 250.5512 -122039.2812 1876.2266 730.0580 0.0000 30950.1702 -67118.1726 301.3881 -66902.6364 -66897.5981 301.9192 73.8710 86.9236 461738.1718 22.2242 22.8635 TCL: membrane dimensions at step 91800: {16.173092771 -15.0229040049} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 10047 10062 10077 10161 10200 10236 10242 10245 10275 10389 10413 10479 10671 10740 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15291 15300 15441 15582 15588 15633 15804 15828 16086 16215 18949 18979 18991 19015 19018 19126 19270 19390 19711 20071 20485 20818 21124 22450 23800 23842 25804 25921 26512 27976 30702 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 44644 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4939 4966 5068 5200 5221 5425 5635 5677 5803 5809 5875 9855 9894 9906 9945 10011 10086 10188 10287 10350 10353 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15102 15186 15249 15288 15357 15396 15420 15438 15471 15486 15522 15549 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 16104 19021 19030 19060 19123 19177 19183 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 20989 21346 21421 24142 24979 25423 26110 26293 26497 26746 27346 28240 30792 30876 30882 34732 36528 36588 36856 37606 38833 38875 39331 39715 40021 40024 43252 43429 43678 TCL: Reassign waters to push at step: 91800 PRESSURE: 342800 -337.333 -170.175 -279.565 -31.3385 -555.806 218.825 -109.255 198.227 -394.384 GPRESSURE: 342800 -376.8 -182.317 -204.981 -24.3064 -439.828 162.583 -187.432 115.907 -371.665 PRESSAVG: 342800 44.1619 -65.6647 8.82517 31.8146 48.2292 -16.0673 147.358 -110.901 -47.0898 GPRESSAVG: 342800 32.2501 -62.5748 17.5431 36.2349 48.4834 -21.4995 134.176 -117.393 -40.7314 ENERGY: 342800 2807.0982 12042.1151 6279.9525 262.7657 -121750.6046 1719.3797 730.1372 0.0000 30809.3364 -67099.8197 300.0167 -66885.7548 -66878.7502 300.1032 -429.1740 -396.0976 462002.9688 15.1004 13.3341 PRESSURE: 342850 -36.1403 -19.9334 3.21169 -189.695 422.659 -86.0347 -60.1105 5.98914 569.779 GPRESSURE: 342850 30.8829 -62.1909 36.804 -49.9608 546.249 -86.6433 -161.657 100.334 456.526 PRESSAVG: 342850 -113.633 -225.482 -235.353 -185.686 -26.6691 12.531 -139.525 65.785 64.8713 GPRESSAVG: 342850 -112.585 -219.654 -242.452 -197.604 -20.8175 10.0852 -126.654 68.1655 52.6209 ENERGY: 342850 2755.9949 11989.6774 6315.9932 252.0216 -122191.0997 2105.4977 727.1517 0.0000 30872.9603 -67171.8028 300.6363 -66956.9998 -66955.0153 300.0714 318.7657 344.5527 461739.0782 -25.1437 -26.9273 TCL: membrane dimensions at step 91900: {16.2027879334 -15.0220527994} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4915 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10200 10236 10242 10245 10275 10389 10413 10479 10671 10740 10779 10797 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15291 15300 15324 15441 15582 15588 15633 15804 15828 16086 16215 18949 18979 18991 19015 19018 19126 19132 19270 19300 19390 19711 20071 20485 20818 21124 22450 23800 25804 25921 26512 27439 27976 30702 30834 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43894 44644 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4855 4897 4939 4966 5053 5068 5221 5323 5425 5635 5677 5803 5809 5875 9855 9906 10011 10188 10350 10353 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15102 15186 15249 15288 15357 15396 15438 15471 15486 15522 15549 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19177 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 21346 21421 24142 24250 24979 25423 26110 26293 26497 26746 27346 27514 28240 30792 30876 30882 34732 36528 36588 36657 36856 37606 38140 38833 38875 39331 39715 39829 40021 40024 43252 43678 46855 TCL: Reassign waters to push at step: 91900 PRESSURE: 342900 -195.295 102.657 -34.2997 -190.526 -176.915 -150.1 -126.212 -249.349 -105.311 GPRESSURE: 342900 -169.396 44.3472 -44.2839 -240.877 -150.694 -206.224 -89.5014 -184.957 -68.085 PRESSAVG: 342900 -36.2563 -51.3089 73.9718 -306.423 75.8383 -93.1433 -48.4949 -72.7535 15.2931 GPRESSAVG: 342900 -35.8281 -61.528 75.4657 -294.819 70.3639 -93.0469 -50.0895 -71.5816 16.7834 ENERGY: 342900 2795.7946 12028.5427 6310.1476 248.9149 -122265.5317 2081.8587 727.5751 0.0000 31004.9972 -67067.7009 301.9220 -66850.4658 -66856.7521 301.7804 -159.1735 -129.3918 461752.2264 18.2917 17.1064 PRESSURE: 342950 162.502 356.068 483.308 105.282 44.5025 0.77618 278.04 -71.4254 -142.78 GPRESSURE: 342950 127.462 264.095 583.095 221.91 130.326 79.6229 195.914 -59.1499 -118.795 PRESSAVG: 342950 21.3304 253.543 167.47 -15.572 -0.253759 210.463 79.7629 91.6372 10.3826 GPRESSAVG: 342950 18.9741 252.574 166.877 -24.0092 0.641649 212.185 64.8687 91.6735 15.9358 ENERGY: 342950 2784.8445 12107.7182 6268.4065 251.6175 -122169.2755 2083.3246 729.9509 0.0000 30884.4549 -67058.9584 300.7482 -66843.1189 -66843.6171 300.8392 21.4082 46.3311 461932.3574 10.4864 11.8505 TCL: membrane dimensions at step 92000: {16.190624406 -15.0060004808} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9942 10047 10062 10077 10140 10161 10200 10236 10242 10245 10275 10389 10413 10479 10671 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15300 15441 15492 15582 15588 15633 15804 15828 16086 18949 18979 18991 19015 19018 19126 19132 19270 19390 19711 20071 20485 20818 21124 23800 25804 25921 26512 27439 27745 27976 30702 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4738 4741 4777 4819 4855 4897 4939 4960 4966 5053 5068 5221 5425 5635 5677 5803 5809 9855 9906 10011 10188 10287 10350 10353 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15066 15102 15186 15249 15288 15357 15396 15471 15486 15522 15549 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 16104 19021 19030 19060 19123 19177 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 21346 21421 24142 24979 25423 26110 26293 26497 27346 28240 30792 30876 30882 32822 34732 36528 36588 36657 36856 37606 38197 38833 38875 39331 39715 40021 40024 43252 43678 46855 TCL: Reassign waters to push at step: 92000 WRITING COORDINATES TO DCD FILE AT STEP 343000 WRITING COORDINATES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 343000 -566.541 287.364 365.109 259.233 -267.474 -94.6011 -93.9996 -175.898 -104.975 GPRESSURE: 343000 -416.23 237.05 451.151 246.958 -283.791 51.2857 -60.5565 -170.975 -167.154 PRESSAVG: 343000 30.4075 239.344 447.245 46.7058 56.6307 -38.1138 85.8273 -125.48 25.2876 GPRESSAVG: 343000 34.4713 236.734 449.739 43.3585 54.4015 -36.8831 106.778 -125.632 23.2698 TIMING: 343000 CPU: 2592.23, 0.0279943/step Wall: 2592.23, 0.0279943/step, 1.23641 hours remaining, 88056 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 343000 2830.1128 12132.0369 6375.4209 248.7675 -122017.6543 1816.2756 750.0712 0.0000 30654.3124 -67210.6571 298.5071 -66990.3668 -67004.9785 300.4958 -312.9968 -289.0584 461854.4377 37.4419 37.3809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 343000 PRESSURE: 343050 -28.3322 -180.598 126.122 -116.675 230.959 145.708 -25.5073 273.167 -676.685 GPRESSURE: 343050 3.92402 -39.0436 173.932 -21.618 283.412 180.309 -2.30787 253.259 -664.606 PRESSAVG: 343050 -29.5147 -13.1328 269.508 77.9344 -8.71477 70.9047 -119.371 97.9879 -38.9309 GPRESSAVG: 343050 -31.3519 -5.52576 260.205 76.1246 -13.2757 69.4968 -125.358 108.642 -40.5759 ENERGY: 343050 2766.3413 12104.1123 6335.1553 248.9113 -121919.1488 1711.1400 738.7236 0.0000 30911.8453 -67102.9198 301.0149 -66884.1178 -66894.1311 300.9354 -158.0192 -125.7567 461570.5411 -25.7201 -28.4012 TCL: membrane dimensions at step 92100: {16.2396648544 -15.0133129407} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5086 5218 5281 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10140 10161 10200 10236 10242 10245 10275 10389 10413 10479 10671 10740 10779 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15300 15441 15492 15582 15633 15768 15804 15828 16086 18949 18979 18991 19015 19018 19126 19132 19270 19390 19711 20071 20398 20485 20818 21124 22450 23800 25804 25921 26512 27439 27745 27976 30702 30867 30921 30945 32708 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4939 4960 4966 5053 5068 5200 5221 5323 5425 5677 5803 5809 5875 9855 9906 9945 10011 10086 10188 10287 10350 10353 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15102 15186 15249 15288 15357 15396 15438 15471 15486 15522 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19177 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 21346 21421 24142 24979 25423 26110 26293 26497 26746 27346 28240 30792 30876 30882 32822 34732 36528 36588 36856 37606 38197 38833 38875 39331 39715 40021 40024 43252 43678 TCL: Reassign waters to push at step: 92100 PRESSURE: 343100 62.3684 26.4393 -197.246 108.015 -172.134 161.198 -16.3496 -25.8734 -391.063 GPRESSURE: 343100 44.7847 -13.7203 -227.693 114.704 -132.742 127.585 72.1269 -110.215 -358.868 PRESSAVG: 343100 80.9982 -4.18536 81.0549 62.8307 -24.9774 84.7265 128.733 99.0913 -24.0583 GPRESSAVG: 343100 78.457 -7.77299 88.4582 68.5868 -17.7995 93.0875 133.214 84.9342 -19.9744 ENERGY: 343100 2770.8968 12046.1696 6297.0213 252.2201 -122145.2200 1898.9220 731.6707 0.0000 31016.3908 -67131.9287 302.0330 -66914.8479 -66914.1026 300.8149 -166.9431 -148.9418 461516.6612 10.6542 13.5610 PRESSURE: 343150 -241.755 20.7205 -288.602 -54.4694 80.3867 -62.3616 -83.6924 -290.111 -1022.79 GPRESSURE: 343150 -223.579 -6.99538 -314.527 -106.748 48.7861 11.3692 -206.641 -287.218 -908.425 PRESSAVG: 343150 -33.7691 -29.9439 -330.684 12.0587 -74.8621 -22.5996 -95.3133 -268.409 68.0554 GPRESSAVG: 343150 -30.3496 -20.3388 -337.57 -2.13631 -75.6295 -26.3381 -102.664 -262.147 72.3034 ENERGY: 343150 2784.4038 12026.2215 6304.8986 250.1836 -122108.0851 1846.4945 734.7782 0.0000 30982.6973 -67178.4077 301.7049 -66961.8180 -66962.1520 301.4722 -394.7206 -361.0728 461203.9316 -13.5252 -11.2252 TCL: membrane dimensions at step 92200: {16.2439273693 -15.0225098256} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5086 5218 5281 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10200 10236 10242 10245 10275 10332 10389 10413 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15300 15324 15441 15582 15588 15633 15804 15828 16086 18949 18952 18979 18991 19015 19126 19132 19270 19300 19390 19711 20071 20398 20485 20818 21124 23800 23842 25804 25921 27439 27976 30702 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4909 4939 4960 4966 5053 5068 5140 5200 5221 5323 5425 5635 5677 5803 5809 5875 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15471 15486 15522 15549 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 19030 19060 19123 19177 19195 19234 19246 19249 19291 19333 19357 19411 19633 19678 19744 19771 19813 19861 19900 21346 21421 24142 24979 25423 26110 26293 26497 26746 27346 27514 28240 30876 30882 32822 34732 36528 36588 36856 37606 38197 38833 38875 39331 39715 39829 40021 40024 43252 43678 TCL: Reassign waters to push at step: 92200 PRESSURE: 343200 91.1288 197.764 -371.858 -92.0657 235.724 124.442 -312.043 -12.1911 -250.537 GPRESSURE: 343200 110.978 128.104 -442.729 53.9713 277.823 84.5087 -289.247 -1.7398 -267.134 PRESSAVG: 343200 65.4119 224.687 -190.263 -15.4284 -35.1765 90.2031 -111.293 -97.5159 -54.6761 GPRESSAVG: 343200 59.2441 215.847 -186.89 -2.80769 -32.9561 95.6675 -118.417 -94.6447 -49.5093 ENERGY: 343200 2789.7004 12083.7052 6292.5462 268.5909 -122190.7299 1948.0678 743.0758 0.0000 30942.4790 -67122.5644 301.3132 -66906.2782 -66905.4418 301.4787 25.4384 40.5554 460883.8317 -8.1469 -7.7404 PRESSURE: 343250 -596.349 297.887 -80.8334 320.048 -215.258 -449.56 272.97 -515.946 335.488 GPRESSURE: 343250 -452.436 240.54 -247.287 171.904 -195.227 -489.54 345.548 -560.252 201.615 PRESSAVG: 343250 -60.8643 212.183 -355.304 41.7712 -102.063 -207.612 -144.874 -235.053 -4.09238 GPRESSAVG: 343250 -45.4299 226.178 -359.068 34.7856 -103.061 -217.301 -138.097 -235.108 -15.3153 ENERGY: 343250 2848.0724 12144.9081 6285.4372 249.8904 -122042.0763 1889.5184 721.3580 0.0000 30931.0906 -66971.8012 301.2023 -66754.9998 -66759.3138 301.8930 -158.7063 -148.6828 461283.0135 -55.6733 -54.6022 TCL: membrane dimensions at step 92300: {16.2737770472 -14.9832374118} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10200 10236 10242 10245 10275 10332 10389 10413 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15291 15300 15441 15492 15582 15588 15633 15804 15828 16086 16215 18949 18979 18991 19015 19018 19126 19132 19270 19390 19711 20071 20398 20485 20818 21124 22450 23800 24829 25804 25921 27439 27745 27763 27976 30702 30867 30921 30945 32708 34744 36558 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4939 4960 4966 5053 5068 5140 5221 5323 5425 5635 5677 5803 5809 9855 9894 9906 9945 10011 10086 10188 10287 10350 10353 10383 10455 10461 10464 10509 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15471 15486 15522 15549 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 19030 19060 19123 19177 19195 19234 19246 19249 19291 19333 19357 19411 19477 19678 19744 19771 19861 21346 21421 24142 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 32822 34732 36528 36588 36856 37606 38197 38833 38875 39331 39715 39829 40021 43252 43678 44842 TCL: Reassign waters to push at step: 92300 PRESSURE: 343300 -414.631 -487.844 68.1343 -128.486 296.496 -574.839 177.22 -523.864 13.5023 GPRESSURE: 343300 -400.919 -469.777 119.563 -9.38076 284.781 -636.108 58.4602 -516.597 171.749 PRESSAVG: 343300 -33.4664 -79.4562 -115.997 133.915 -1.11624 -359.522 126.339 -419.727 -66.0859 GPRESSAVG: 343300 -40.5538 -85.53 -114.659 140.344 -1.5505 -355.843 123.786 -410.805 -58.2542 ENERGY: 343300 2785.6140 12125.1488 6257.9205 254.7521 -122401.2451 2251.7325 714.4870 0.0000 30959.0831 -67052.5071 301.4749 -66831.3076 -66848.5887 301.3942 -34.8774 18.5372 461909.1083 -33.5562 -33.4528 PRESSURE: 343350 20.6908 -301.315 -11.4541 -49.7916 -464.672 27.1859 -452.211 138.478 675.55 GPRESSURE: 343350 -95.9016 -228.53 -25.5733 3.56365 -386.937 -41.0661 -422.541 59.2969 773.515 PRESSAVG: 343350 -73.9438 -183.622 201.505 144.465 42.6862 -111.493 49.7432 -32.2104 -2.59745 GPRESSAVG: 343350 -72.5913 -179.964 193.837 143.445 41.0205 -111.587 46.0653 -29.6767 -4.52952 ENERGY: 343350 2779.9507 12108.3328 6280.1495 239.4790 -122179.4129 1929.4070 727.6056 0.0000 31058.0068 -67056.4816 302.4382 -66843.8886 -66829.3865 301.4961 77.1895 96.8920 462065.5795 -11.2850 -12.0335 LDB: TIME 2612.34 LOAD: AVG 2.58716 MAX 2.68327 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.692053 LDB: TIME 2612.34 LOAD: AVG 2.58716 MAX 2.63857 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.692053 TCL: membrane dimensions at step 92400: {16.289753382 -14.9563184839} TCL: Waters to push Up: 4435 4453 4540 4549 4564 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5281 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10050 10062 10077 10161 10200 10236 10242 10245 10275 10332 10389 10413 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15225 15267 15291 15300 15345 15441 15582 15633 15804 15828 18949 18952 18979 18991 19015 19126 19132 19270 19390 19711 20485 20818 21124 23800 23842 24829 25804 25921 26512 27439 27763 27976 30702 30867 30921 30945 32708 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4939 4960 4966 5053 5068 5140 5221 5323 5425 5677 5809 9855 9861 9894 9906 10011 10086 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15471 15486 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 19030 19060 19123 19177 19195 19234 19246 19249 19291 19333 19411 19477 19633 19678 19744 19771 19861 21346 21421 24142 24979 25423 26293 26497 27346 28240 30876 30882 32822 34732 36588 36856 37606 38197 38833 38875 39331 39715 39829 40021 40024 43678 46855 TCL: Reassign waters to push at step: 92400 PRESSURE: 343400 -7.78831 -47.7736 3.29608 87.3552 22.0238 335.978 -291.725 254.075 316.037 GPRESSURE: 343400 114.004 19.9588 86.1165 227.293 17.1046 465.714 -320.923 152.574 299.579 PRESSAVG: 343400 22.7935 -147.579 227.698 10.5387 72.7968 92.7964 -162.988 82.5395 8.76499 GPRESSAVG: 343400 24.9726 -144.273 241.056 14.0803 81.0821 94.1527 -160.321 83.5682 -3.005 ENERGY: 343400 2752.7057 12136.7755 6285.4425 260.1870 -122301.3414 2147.2881 712.1937 0.0000 30988.2073 -67018.5416 301.7585 -66801.8505 -66801.6332 301.5007 110.0908 143.5625 462476.3412 34.7851 34.3499 PRESSURE: 343450 58.3035 -231.131 -292.902 -66.0306 -120.333 85.8102 -301.755 -48.4324 386.982 GPRESSURE: 343450 49.6773 -195.731 -260.297 -125.98 -148.07 211.454 -431.841 -38.8858 496.147 PRESSAVG: 343450 -113.46 17.2093 -42.7686 179.735 -108.794 170 -150.393 27.6054 -4.08164 GPRESSAVG: 343450 -108.957 7.56275 -46.1281 188.852 -115.788 172.425 -163.274 23.3684 -2.68779 ENERGY: 343450 2763.6224 12108.9228 6313.0256 283.5238 -122136.3866 1964.7728 740.0744 0.0000 30941.5557 -67020.8892 301.3042 -66801.7104 -66808.5832 301.7858 108.3174 132.5850 462362.9622 -75.4452 -75.8107 TCL: membrane dimensions at step 92500: {16.2588405379 -14.9409113487} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10050 10062 10077 10161 10200 10236 10242 10245 10332 10389 10413 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15291 15300 15324 15441 15492 15582 15633 15804 15828 18949 18952 18979 18991 19015 19126 19270 19390 19711 20485 20818 21124 22450 23800 23842 25804 25921 27439 27745 27763 27976 30702 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4939 4960 4966 5053 5068 5221 5323 5425 5677 5809 9855 9894 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15471 15486 15522 15549 15552 15564 15615 15654 15669 15756 15825 15909 15984 16068 16074 16077 16104 19030 19060 19123 19177 19183 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 21346 21421 24142 24979 25423 26293 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38833 38875 39331 39715 39829 40021 40024 43678 44842 TCL: Reassign waters to push at step: 92500 PRESSURE: 343500 -55.6653 436.661 9.04866 318.622 -69.6187 -223.602 21.7482 -360.269 -326.535 GPRESSURE: 343500 -89.8013 307.823 127.757 450.895 12.5605 -198.271 -84.115 -260.909 -305.522 PRESSAVG: 343500 64.185 235.773 -137.291 243.804 -65.6838 11.9707 -121.586 -140.47 34.547 GPRESSAVG: 343500 56.4126 248.864 -142.338 218.917 -61.9909 12.4322 -110.653 -138.579 43.3142 TIMING: 343500 CPU: 2606.23, 0.0279995/step Wall: 2606.23, 0.0279995/step, 1.23276 hours remaining, 87800 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 343500 2826.6103 12234.1102 6306.8900 256.9890 -122462.8375 2192.3328 732.2111 0.0000 30801.3634 -67112.3307 299.9391 -66893.9659 -66896.2337 301.0846 -150.6063 -127.5877 462514.7430 11.0161 12.5786 PRESSURE: 343550 -131.008 95.2381 57.0858 -93.6983 158.232 -104.341 -72.3549 -273.822 -362.446 GPRESSURE: 343550 -26.321 87.4209 109.628 -73.4078 44.8995 -146.729 -21.3924 -351.547 -281.275 PRESSAVG: 343550 -61.5839 130.739 207.125 -13.4274 3.35238 -105.893 181.128 -264.316 -38.1418 GPRESSAVG: 343550 -55.063 135.022 215.7 -4.36937 -4.92559 -106.167 176.896 -273.659 -39.2573 ENERGY: 343550 2790.2491 12104.9713 6298.2969 253.8474 -122107.9021 1888.4897 756.0493 0.0000 30894.6800 -67121.3185 300.8478 -66901.6124 -66909.7929 301.5576 -111.7407 -87.5656 463154.1440 -32.1244 -33.0820 TCL: membrane dimensions at step 92600: {16.2978234613 -14.9846440397} TCL: Waters to push Up: 4435 4453 4540 4549 4564 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5737 5785 5800 5827 5836 5905 5968 6031 9858 9918 10047 10050 10062 10077 10161 10200 10236 10242 10245 10332 10413 10479 10671 10779 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15291 15300 15441 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19126 19132 19270 19300 19390 19711 20485 20818 21124 22450 23800 23842 25804 25921 27439 27745 27763 30702 30867 30921 30945 32792 34744 36558 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4939 4960 4966 5053 5068 5182 5221 5323 5425 5677 5809 9855 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15396 15438 15471 15486 15522 15552 15564 15615 15654 15669 15756 15825 15909 15984 16068 16074 16077 19030 19060 19123 19177 19183 19195 19234 19246 19249 19291 19333 19411 19477 19633 19678 19744 19771 19813 19861 19900 21346 21421 24142 24979 25423 26110 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 36856 37606 38833 38875 39331 39715 39829 40021 40024 43678 44842 TCL: Reassign waters to push at step: 92600 PRESSURE: 343600 -72.4653 -25.2981 501.677 -94.3303 -225.002 -206.89 315.596 -165.231 -654.134 GPRESSURE: 343600 -75.8991 -48.589 476.834 -127.732 -196.973 -36.432 455.943 -142.759 -609.589 PRESSAVG: 343600 -6.7746 155.357 364.659 19.5959 -48.3388 -35.5458 225.506 -157.064 32.7884 GPRESSAVG: 343600 -0.0781432 154.65 370.632 12.8264 -46.647 -42.8027 225.26 -167.203 23.5009 ENERGY: 343600 2778.9234 12155.7666 6319.5373 242.6872 -122422.5124 2035.5687 724.8489 0.0000 30932.9874 -67232.1930 301.2208 -67011.8002 -67021.8284 301.0676 -317.2003 -294.1539 462484.6630 -7.4417 -7.7414 PRESSURE: 343650 143.046 -314.628 448.416 -81.8297 -660.559 -147.808 68.2731 -124.369 -422.263 GPRESSURE: 343650 118.264 -310.745 556.668 -85.8293 -608.406 -180.646 -56.1599 -231.179 -382.835 PRESSAVG: 343650 6.85309 -67.3601 293.229 14.0878 -24.2152 -279.528 -18.664 -190.969 -85.0214 GPRESSAVG: 343650 6.24524 -63.4307 295.805 8.73171 -23.415 -269.915 -20.2633 -179.415 -81.3843 ENERGY: 343650 2770.7346 12129.7000 6286.4727 235.5249 -122039.4209 1756.0628 735.9093 0.0000 30819.3751 -67305.6415 300.1145 -67088.3450 -67085.5817 300.5362 -313.2588 -290.9923 463077.7463 -34.1278 -32.8514 TCL: membrane dimensions at step 92700: {16.2934490777 -14.9719803163} TCL: Waters to push Up: 4435 4453 4540 4549 4573 4594 4633 4669 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5785 5800 5827 5836 5905 5968 6031 9858 9918 10047 10062 10077 10161 10200 10236 10242 10245 10332 10413 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15291 15300 15441 15582 15633 15804 15828 18949 18952 18979 18991 19015 19126 19132 19270 19300 19390 19711 20485 20818 21124 23800 23842 25804 25921 26899 27439 27763 27976 30702 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4939 4960 4966 5053 5068 5140 5323 5425 5635 5677 5803 5809 9855 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15066 15186 15249 15288 15396 15471 15486 15522 15552 15564 15615 15654 15669 15756 15825 15909 15984 16068 16074 16077 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 21346 21421 24142 24979 25423 26110 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38833 38875 39331 39715 39829 40021 40024 43678 44842 TCL: Reassign waters to push at step: 92700 PRESSURE: 343700 380.694 -323.363 -121.069 -162.434 299.606 228.334 -155.455 -69.2737 653.936 GPRESSURE: 343700 307.879 -262.794 -118.465 -227.718 348.868 221.327 -197.111 96.685 721.573 PRESSAVG: 343700 62.2149 -262.11 130.585 -54.4117 -31.497 151.298 -98.2074 -26.3674 -34.5788 GPRESSAVG: 343700 53.6768 -265.894 123.148 -53.0058 -29.4027 144.36 -94.3959 -23.8743 -28.3585 ENERGY: 343700 2752.7438 12127.9323 6288.0500 254.6657 -122405.4358 2121.9962 714.5639 0.0000 30787.6322 -67357.8516 299.8054 -67142.2833 -67135.4976 300.8604 444.7454 459.4401 461741.5895 -1.2870 -1.3615 PRESSURE: 343750 142.093 -182.657 -485.609 -362.909 105.797 561.961 -159.097 -34.2917 309.793 GPRESSURE: 343750 106.673 -269.071 -431.948 -394.592 145.239 626.37 -202.874 -28.2159 369.31 PRESSAVG: 343750 -40.0523 24.3419 -76.1612 -16.4288 23.6724 426.217 123.259 -20.5209 4.00442 GPRESSAVG: 343750 -48.7811 19.7877 -78.8831 -8.96598 30.7253 430.991 119.431 -11.4419 6.04359 ENERGY: 343750 2739.0315 12048.4921 6284.1940 248.0559 -122309.1331 2017.0754 727.8872 0.0000 30935.4528 -67308.9443 301.2448 -67092.2618 -67093.4109 300.6427 185.8945 207.0741 462218.0502 -4.1252 -4.0041 TCL: membrane dimensions at step 92800: {16.2982247263 -14.9449044616} TCL: Waters to push Up: 4435 4453 4540 4549 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5785 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10140 10161 10200 10236 10242 10245 10332 10389 10413 10479 10671 10740 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15225 15252 15267 15291 15300 15441 15582 15633 15804 15828 16086 18949 18952 18979 18991 19015 19126 19270 19300 19390 19711 20071 20485 20818 21124 23800 23842 25804 25921 27439 27976 30702 30867 30921 30945 32792 34744 36558 36642 36669 36720 40930 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4939 4960 4966 5053 5068 5140 5323 5425 5632 5677 5803 5809 9855 9861 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15471 15486 15522 15549 15552 15615 15654 15669 15756 15825 15909 15984 16068 16074 16077 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19249 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 21346 21421 24142 24250 24979 25423 26110 26293 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38833 38875 39331 39715 39829 40021 40024 43678 TCL: Reassign waters to push at step: 92800 PRESSURE: 343800 -283.317 106.799 -226.465 166.544 54.591 516.001 125.875 -47.5273 199.881 GPRESSURE: 343800 -144.147 170.524 -162.565 213.575 21.1353 326.178 66.4615 64.0957 211.614 PRESSAVG: 343800 -9.42925 -34.4525 -407.856 -145.04 -67.573 429.328 -43.7741 -228.542 21.0434 GPRESSAVG: 343800 2.46882 -29.0158 -399.74 -153.492 -69.1957 431.215 -37.3654 -228.015 14.2757 ENERGY: 343800 2810.8989 12188.8836 6266.4276 239.4146 -122174.2672 1834.2768 715.1941 0.0000 30804.2918 -67314.8799 299.9676 -67101.7879 -67091.3312 299.8958 -9.6150 29.5341 461935.7560 -18.6529 -17.4837 PRESSURE: 343850 42.389 -231.126 630.406 163.351 158.033 -54.4255 659.227 111.344 -191.747 GPRESSURE: 343850 27.6433 -225.647 500.392 379.038 220.537 26.9276 547.489 -2.6323 -150.342 PRESSAVG: 343850 1.84305 -99.8415 -35.5039 133.11 36.4823 89.618 131.067 -96.8521 78.5499 GPRESSAVG: 343850 -7.66333 -105.678 -37.2304 145.397 39.5172 86.2345 118.071 -102.25 77.975 ENERGY: 343850 2817.8745 12284.1317 6257.0051 261.7541 -122155.1724 1841.5162 732.2636 0.0000 30843.0333 -67117.5938 300.3448 -66901.1106 -66902.5462 300.7656 2.8916 32.6127 461573.7601 38.9584 36.6096 TCL: membrane dimensions at step 92900: {16.2441980097 -14.9199742991} TCL: Waters to push Up: 4435 4453 4540 4549 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10200 10236 10242 10245 10332 10413 10479 10671 10779 10797 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15267 15291 15300 15441 15633 15804 15828 16086 18949 18952 18979 18991 19015 19126 19132 19270 19300 19390 19711 20485 20818 21124 22450 23800 23842 25804 25921 26899 27439 27976 30702 30867 30921 30945 32792 34744 36558 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4939 4960 4966 5053 5068 5200 5323 5425 5635 5677 5809 9855 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15066 15186 15249 15288 15396 15438 15471 15486 15522 15552 15615 15654 15669 15756 15825 15909 15984 16068 16074 16077 16104 19030 19060 19123 19147 19177 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 21346 21421 24142 24979 25423 26110 26293 26497 27346 28240 30876 30882 32822 34732 36588 37606 38833 38875 39331 39715 39829 40021 40024 43678 46855 TCL: Reassign waters to push at step: 92900 PRESSURE: 343900 -379.8 274.807 364.332 408.876 -205.413 -65.8087 180.955 93.7843 -91.5484 GPRESSURE: 343900 -218.379 65.9235 252.369 375.239 -276.423 1.05712 195.46 43.2505 -121.296 PRESSAVG: 343900 -60.7434 -74.9612 150.772 251.708 -11.4598 -13.7571 102.66 261.704 -167.992 GPRESSAVG: 343900 -57.7979 -71.0504 143.302 245.798 -8.47129 -10.891 113.927 250.996 -169.884 ENERGY: 343900 2818.8236 12088.6434 6366.2308 241.7652 -122196.0999 1909.0941 717.4752 0.0000 30895.6058 -67158.4620 300.8568 -66940.7146 -66942.8634 301.2176 -225.5873 -205.3661 461478.2477 -80.0651 -78.7176 PRESSURE: 343950 -205.441 242.82 109.792 209.849 -48.3579 223.772 -22.2695 104.349 -291.22 GPRESSURE: 343950 -29.9774 266.464 165.252 370.5 -233.458 317.372 0.812059 12.4174 -227.918 PRESSAVG: 343950 9.98054 52.2631 195.319 68.3919 98.6512 42.5886 60.605 43.3095 34.3012 GPRESSAVG: 343950 20.8815 41.7179 204.756 80.9095 82.6893 35.4157 55.4687 46.8253 44.7064 ENERGY: 343950 2832.2108 12243.6579 6357.3476 259.1781 -122189.7419 2010.6264 703.6591 0.0000 30614.7648 -67168.2973 298.1220 -66947.1446 -66960.9988 300.5947 -181.6729 -163.7843 461517.7311 47.6443 49.4257 TCL: membrane dimensions at step 93000: {16.2495225907 -14.970602778} TCL: Waters to push Up: 4435 4453 4540 4549 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10200 10236 10242 10245 10332 10389 10413 10479 10671 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15267 15291 15300 15441 15633 15804 15828 16086 18949 18952 18979 18991 19015 19126 19132 19270 19390 19711 20071 20485 20818 21124 23800 23842 25804 25921 26899 27439 27976 30702 30867 30921 30945 34744 36558 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4897 4939 4960 4966 5053 5068 5140 5200 5221 5323 5425 5584 5632 5677 5803 5809 5875 9855 9894 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15552 15615 15669 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19147 19177 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 21346 21421 24142 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 39829 40021 40024 46855 TCL: Reassign waters to push at step: 93000 WRITING COORDINATES TO DCD FILE AT STEP 344000 WRITING COORDINATES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART COORDINATES PRESSURE: 344000 231.137 15.6667 -151.377 -180.912 -146.426 406.295 -311.689 93.4828 -157.983 GPRESSURE: 344000 94.3091 76.687 -60.487 -17.0825 26.6816 438.168 -404.537 95.4655 -138.632 PRESSAVG: 344000 22.334 21.9104 64.8955 -156.968 0.267188 148.755 -113.119 -85.5238 10.5056 GPRESSAVG: 344000 17.1171 35.3696 53.0788 -156.077 10.1407 159.526 -101.124 -90.3699 8.46187 TIMING: 344000 CPU: 2620.11, 0.0277796/step Wall: 2620.11, 0.0277796/step, 1.21922 hours remaining, 88082 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 344000 2823.3665 12156.4719 6318.9204 264.5349 -122303.0539 1905.6824 731.9417 0.0000 30940.9462 -67161.1900 301.2983 -66940.6477 -66953.9113 300.5075 -24.4240 -5.8804 461238.1605 11.0356 11.9066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 344000 WRITING VELOCITIES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 344050 -108.734 -68.8077 -240.711 -13.2227 675.072 290.303 -17.9602 4.04678 215.914 GPRESSURE: 344050 125.244 -108.809 -165.704 -130.16 483.586 366.488 117.916 59.9148 286.661 PRESSAVG: 344050 22.2614 58.7888 -72.2505 -2.02133 87.4204 295.153 -44.8152 -8.21525 41.7736 GPRESSAVG: 344050 25.3238 57.655 -70.4207 -13.3435 85.1926 293.322 -36.5816 6.76731 43.398 ENERGY: 344050 2779.2155 12160.5565 6291.3773 245.4504 -122519.5790 2054.9844 732.6717 0.0000 31056.6565 -67198.6668 302.4251 -66978.2158 -66990.8840 301.1696 260.7507 298.4970 460690.5595 50.4851 51.3048 TCL: membrane dimensions at step 93100: {16.2035882718 -14.972729644} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5233 5281 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10200 10236 10242 10245 10332 10389 10413 10479 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15267 15300 15441 15633 15804 15828 18949 18979 18991 19015 19126 19270 19300 19390 19711 20071 20485 20818 21124 23800 23842 25804 25921 27439 27745 27976 30702 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4771 4777 4897 4939 4948 4960 4966 5053 5068 5140 5200 5221 5323 5425 5632 5677 5803 5809 9855 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15249 15288 15357 15396 15438 15471 15486 15522 15552 15615 15654 15669 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19177 19195 19234 19246 19249 19291 19333 19411 19477 19633 19678 19744 19771 19813 19861 19900 20989 21346 21421 24142 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 39829 40021 40024 46855 TCL: Reassign waters to push at step: 93100 PRESSURE: 344100 -202.266 -259.508 -276.27 15.8816 595.354 267.274 -189.16 109.221 -546.192 GPRESSURE: 344100 -87.0804 -93.1224 -400.111 37.3567 500.547 296.115 -141.105 -15.9329 -459.516 PRESSAVG: 344100 11.5724 78.2326 -203.202 234.977 3.51308 277.704 15.4887 -20.8441 -31.7551 GPRESSAVG: 344100 22.119 75.576 -199.77 234.7 -6.41541 283.35 4.00042 -36.5399 -30.4233 ENERGY: 344100 2787.9366 11971.2225 6331.0991 243.5929 -121971.3104 1949.7946 710.9584 0.0000 30708.1320 -67268.5742 299.0312 -67054.2361 -67043.9276 300.4743 -51.0345 -15.3499 461741.2991 -5.5566 -4.9066 PRESSURE: 344150 239.074 -262.837 71.1929 -361.328 -280.229 -322.306 -161.538 -275.71 489.615 GPRESSURE: 344150 150.943 -351.441 66.7472 -309.223 -218.631 -291.476 -269.913 -51.4353 608.025 PRESSAVG: 344150 -46.0707 -157.425 -70.3884 -58.1291 -69.9076 100.202 -170.293 80.1359 -79.3056 GPRESSAVG: 344150 -53.1942 -144.59 -62.8036 -50.2141 -57.79 92.8057 -164.088 76.8584 -81.1804 ENERGY: 344150 2711.1340 12181.9496 6290.9217 237.5025 -122403.0049 2060.1364 708.5478 0.0000 30862.7339 -67350.0791 300.5367 -67135.2350 -67126.1804 299.6836 149.4866 180.1127 460509.1856 -65.0946 -64.0549 TCL: membrane dimensions at step 93200: {16.2329913487 -14.9955399468} TCL: Waters to push Up: 4435 4453 4474 4540 4564 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5233 5281 5284 5422 5611 5785 5800 5827 5836 5905 5968 6031 9852 9858 9918 9987 10047 10062 10077 10200 10236 10242 10245 10332 10389 10413 10479 10575 10671 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15267 15291 15300 15324 15441 15633 15804 15828 16086 16215 18949 18979 18991 19015 19126 19132 19270 19390 19711 20071 20398 20485 20818 21124 23800 23842 25804 25921 27439 27976 30702 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4702 4741 4771 4777 4897 4939 4960 4966 5068 5140 5182 5221 5323 5425 5632 5635 5677 5809 5875 9855 9861 9894 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15552 15564 15615 15654 15669 15756 15825 15909 15984 16068 16074 16077 16104 19030 19060 19123 19177 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 20989 21346 21421 24142 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 39829 40021 TCL: Reassign waters to push at step: 93200 PRESSURE: 344200 -206.863 46.9023 389.08 -381.119 -677.903 -192.27 -130.724 81.0664 -314.946 GPRESSURE: 344200 -142.377 199.438 410.089 -458.749 -661.019 -220.613 -174.962 38.1065 -322.214 PRESSAVG: 344200 -72.899 -45.6336 222.034 -308.795 124.08 -199.674 -165.127 -4.88246 67.4191 GPRESSAVG: 344200 -75.0962 -47.3457 218.552 -302.081 128.26 -206.894 -167.132 6.63816 65.2754 ENERGY: 344200 2802.5291 12157.0312 6292.3763 239.5037 -122009.7471 1780.1001 727.3628 0.0000 30608.1066 -67402.7373 298.0572 -67189.5415 -67175.8276 300.0047 -399.9041 -375.2034 461251.2094 39.5332 39.4798 PRESSURE: 344250 -148.984 238.226 214.559 -154.981 -102.963 -7.33149 -20.4318 200.635 238.855 GPRESSURE: 344250 -224.099 264.904 226.032 -96.4292 16.5792 -2.35512 49.2016 109.753 202.236 PRESSAVG: 344250 16.7451 289.95 257.16 -140.84 -95.543 -117.581 -148.629 130.987 -38.54 GPRESSAVG: 344250 20.2563 287.632 260.282 -151.067 -93.715 -116.245 -142.36 118.955 -45.3572 ENERGY: 344250 2757.2144 11972.8374 6376.2610 241.5073 -122322.7341 2007.5534 721.8989 0.0000 30810.1830 -67435.2788 300.0249 -67219.8592 -67218.5956 299.7935 -4.3639 -1.7610 460529.4863 -39.1126 -39.6053 TCL: membrane dimensions at step 93300: {16.2284622317 -14.9364199741} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10200 10236 10242 10245 10326 10332 10389 10413 10479 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15267 15300 15324 15441 15633 15804 15828 16086 18949 18979 18991 19015 19126 19132 19270 19300 19390 19711 20071 20398 20485 20818 21124 22450 23800 25804 25921 26899 27439 27976 30702 30834 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 43945 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4897 4939 4960 4966 5053 5068 5140 5182 5200 5221 5323 5425 5584 5632 5635 5677 5803 5809 5875 9855 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15471 15486 15522 15552 15615 15654 15669 15756 15825 15909 15984 16032 16068 16074 16077 16104 19030 19060 19123 19147 19177 19183 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 20989 21346 21421 24142 24979 25423 26293 26497 27346 27514 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 39829 40021 40024 TCL: Reassign waters to push at step: 93300 PRESSURE: 344300 -209.166 -303.033 205.685 -273.554 36.9862 269.267 372.339 289.155 359.741 GPRESSURE: 344300 -257.873 -243.836 69.4941 -198.471 186.375 311.546 278.178 187.78 333.428 PRESSAVG: 344300 -14.5848 213.109 175.568 11.2279 105.753 -52.9976 141.536 116.354 -65.1755 GPRESSAVG: 344300 -14.2758 204.279 183.648 18.1932 102.773 -53.7654 133.099 130.496 -57.0342 ENERGY: 344300 2799.8053 12011.7261 6329.9219 253.7233 -122498.9779 2009.8841 713.4682 0.0000 31107.5666 -67272.8826 302.9208 -67061.8697 -67045.5233 300.3855 62.5205 87.3101 460128.6963 8.6642 10.4875 PRESSURE: 344350 -68.6869 -332.963 -210.202 -116.108 -133.709 580.302 363.607 105.699 134.512 GPRESSURE: 344350 -144.317 -385.113 -172.314 -19.7698 19.1647 487.334 338.608 32.8249 160.925 PRESSAVG: 344350 -56.962 -261.658 -192.576 -61.1867 6.23701 355.501 238.028 122.572 -25.4869 GPRESSAVG: 344350 -54.6935 -250.98 -201.59 -67.8076 8.25165 357.668 249.137 123.806 -30.5228 ENERGY: 344350 2763.6619 12130.5946 6340.2196 255.9806 -122357.1856 1980.5582 739.2591 0.0000 30963.5638 -67183.3478 301.5185 -66967.4105 -66971.2305 301.3125 -22.6278 11.9243 460048.9615 -25.4039 -25.6549 TCL: membrane dimensions at step 93400: {16.211475889 -14.9181891662} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4669 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5785 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10200 10236 10242 10245 10389 10413 10479 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15804 15828 18949 18979 18991 19015 19126 19132 19270 19390 19711 20071 20398 20485 20818 21124 22450 23800 25804 25921 26899 27439 27976 30702 30867 30921 30945 32792 34744 36558 36669 36720 39217 40930 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4855 4897 4939 4960 4966 5053 5068 5182 5200 5221 5323 5380 5425 5632 5677 5803 5809 5875 9855 9861 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15396 15438 15471 15486 15522 15552 15564 15615 15669 15756 15825 15909 15984 16032 16068 16074 16077 19030 19060 19123 19177 19183 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 20989 21346 21421 24142 24250 24979 25423 26110 26293 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 38875 39331 39532 39715 40021 46855 TCL: Reassign waters to push at step: 93400 PRESSURE: 344400 -539.435 -219.08 -203.47 -193.656 -225.929 229.855 87.9507 -21.6956 -293.355 GPRESSURE: 344400 -414.889 -240.059 -251.509 -64.4705 -213.123 213.225 181.125 -138.721 -353.986 PRESSAVG: 344400 -39.4515 -235.731 -285.429 -89.8318 6.55731 225.724 218.991 -179.187 -3.23731 GPRESSAVG: 344400 -33.2435 -246.376 -282.693 -84.724 -0.857534 222.586 219.96 -183.501 -8.09754 ENERGY: 344400 2751.3744 12022.4392 6375.4163 251.3285 -122135.9288 1819.4584 720.3280 0.0000 30978.2740 -67217.3101 301.6618 -67004.2623 -66996.1420 301.3871 -352.9062 -327.3328 459856.3241 -12.0438 -14.0662 PRESSURE: 344450 -38.2561 369.626 -14.4385 203.9 -334.509 -54.2029 -132.396 17.3425 -51.8101 GPRESSURE: 344450 -129.586 333.316 -94.1209 164.199 -237.889 37.2549 -8.09581 105.309 -42.4772 PRESSAVG: 344450 -87.5446 192.296 -13.2913 115.6 -76.8496 -94.4754 35.2929 -178.906 -52.312 GPRESSAVG: 344450 -91.5485 199.729 -9.5019 114.422 -74.0884 -89.3671 39.3287 -187.06 -53.1195 ENERGY: 344450 2757.0337 12144.5651 6336.3796 253.2392 -122290.3123 1926.1520 708.0104 0.0000 30865.8212 -67299.1112 300.5667 -67085.9076 -67079.4490 300.8438 -141.5252 -136.6505 459615.2574 -72.2354 -72.9188 TCL: membrane dimensions at step 93500: {16.1972763214 -14.8681014598} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4669 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5785 5800 5827 5836 5905 5968 6031 9852 9858 9918 9987 10047 10062 10077 10140 10161 10200 10236 10242 10245 10326 10332 10389 10413 10479 10671 10719 10740 10797 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15804 15828 16215 18949 18979 18991 19015 19126 19132 19270 19390 19711 20071 20398 20485 20818 21124 22450 23800 25804 25921 26899 27439 27976 30702 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4855 4897 4960 4966 5053 5068 5182 5200 5221 5323 5380 5425 5584 5635 5677 5803 5809 5875 9855 9861 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15552 15564 15615 15756 15825 15909 15984 16032 16068 16074 16077 16104 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 20989 21346 21421 24142 24250 24403 24979 25423 26110 26293 26497 27346 27514 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 40021 40024 46855 TCL: Reassign waters to push at step: 93500 PRESSURE: 344500 281.461 312.583 -117.737 180.588 -56.858 208.275 -431.704 376.048 510.557 GPRESSURE: 344500 458.56 278.093 -97.5327 120.536 -97.3798 175.429 -477.58 345.483 558.861 PRESSAVG: 344500 -5.05057 370.575 5.61009 168.01 12.4588 59.5884 -213.751 257.368 36.1077 GPRESSAVG: 344500 -9.20119 365.641 15.7539 158.299 13.2325 57.5432 -223.319 270.092 41.5042 TIMING: 344500 CPU: 2634.02, 0.027808/step Wall: 2634.02, 0.027808/step, 1.2166 hours remaining, 87756 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 344500 2749.2842 12071.6217 6352.3962 253.2443 -122139.1505 1942.6146 743.5629 0.0000 30775.8600 -67250.5666 299.6907 -67037.7111 -67031.0376 300.3885 245.0533 306.6803 459139.5636 14.5053 15.1785 PRESSURE: 344550 202.926 42.9436 119.961 143.07 325.58 265.48 51.091 20.0504 198.059 GPRESSURE: 344550 294.192 62.9096 67.8655 86.2437 291.07 280.734 92.5626 -44.9758 201.345 PRESSAVG: 344550 -4.44149 133.773 65.7809 177.141 15.1765 223.435 -168.872 139.061 6.71877 GPRESSAVG: 344550 -1.43497 137.649 66.2731 186.17 13.3265 227.442 -174.401 132.594 6.8168 ENERGY: 344550 2731.9670 12156.7037 6298.7204 259.6154 -122134.5070 1835.1712 732.2770 0.0000 30904.6841 -67215.3681 300.9452 -67000.5320 -67000.9626 301.0032 242.1884 262.2023 458785.7852 5.8179 6.2361 TCL: membrane dimensions at step 93600: {16.1802629927 -14.8360278594} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 9987 10047 10062 10077 10140 10200 10236 10242 10245 10326 10389 10413 10479 10671 10719 10740 10779 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15267 15300 15441 15582 15633 15768 15804 15828 16086 18949 18952 18979 18991 19015 19126 19270 19390 19711 20071 20398 20485 20818 21124 22450 23800 23842 25804 25921 26899 27439 27976 30702 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4897 4960 4966 5053 5068 5182 5200 5221 5323 5380 5404 5425 5584 5677 5803 5809 5875 9855 9861 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15552 15615 15756 15825 15909 15984 16032 16068 16074 16077 16104 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19249 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 20989 21346 21421 24142 24979 25423 26293 26497 27346 28240 30876 30882 32822 34663 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 40021 40024 TCL: Reassign waters to push at step: 93600 PRESSURE: 344600 -413.22 99.4333 -298.449 195.177 365.252 278.548 -7.39138 -96.824 360.554 GPRESSURE: 344600 -351.778 77.3304 -367.476 178.106 361.847 247.038 -137.772 -177.846 397.238 PRESSAVG: 344600 68.8337 59.118 -21.2324 162.755 56.1202 221.891 60.0703 -81.2338 47.6093 GPRESSAVG: 344600 68.3852 65.0341 -23.4799 159.31 60.4219 213.244 65.2156 -72.7433 51.1884 ENERGY: 344600 2739.8415 12170.6380 6342.7196 251.1033 -121948.6967 1716.3493 725.3723 0.0000 30846.4438 -67156.2288 300.3781 -66938.9402 -66949.3572 300.0571 104.1950 135.7689 459588.9545 57.5210 59.9985 PRESSURE: 344650 -87.8961 -40.5287 -225.087 -23.3967 -336.168 -294.083 405.773 -341.42 344.759 GPRESSURE: 344650 -31.9751 4.15094 -294.193 25.001 -352.896 -381.774 411.798 -263.677 408.244 PRESSAVG: 344650 -20.1865 85.3378 -166.246 153.527 46.4594 76.8989 312.874 -106.883 47.5143 GPRESSAVG: 344650 -15.9217 77.0529 -177.393 160.304 44.6252 79.3908 320.357 -109.508 51.7542 ENERGY: 344650 2752.1838 11965.4132 6326.9556 244.3741 -122126.0560 1869.9048 738.7985 0.0000 30898.3322 -67330.0939 300.8833 -67117.2989 -67110.0980 300.6365 -26.4349 7.7911 459841.7562 24.5957 26.8193 TCL: membrane dimensions at step 93700: {16.1866237956 -14.8598384618} TCL: Waters to push Up: 4435 4453 4540 4573 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10200 10236 10242 10245 10326 10332 10389 10413 10479 10671 10719 10740 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15036 15054 15120 15132 15165 15267 15300 15441 15582 15633 15768 15804 15828 16215 18949 18952 18979 18991 19015 19126 19270 19390 19711 20071 20398 20485 20818 21124 22450 23800 23842 25804 25921 26899 27439 27976 30702 30867 30921 30945 32792 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4855 4897 4960 4966 5053 5068 5182 5200 5323 5380 5404 5425 5632 5635 5677 5809 5875 9855 9861 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15552 15564 15615 15669 15756 15825 15909 15984 16032 16068 16074 16077 16104 19021 19030 19060 19123 19177 19183 19195 19234 19246 19249 19276 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 21346 21421 24142 24979 25423 26293 26497 27346 27514 28240 30876 30882 32822 34732 36588 36657 37606 38197 38833 38875 39331 39715 39829 39946 40021 40024 46855 TCL: Reassign waters to push at step: 93700 PRESSURE: 344700 46.6906 -92.7361 -117.112 -9.8763 142.66 -552.852 404.859 -381.566 -503.126 GPRESSURE: 344700 72.2373 41.9642 -73.5606 27.8494 171.908 -672.255 368.351 -341.6 -408.28 PRESSAVG: 344700 -1.70775 15.672 -77.0123 58.7652 71.1112 34.638 501.088 68.4499 9.78465 GPRESSAVG: 344700 -3.5351 13.8347 -72.8811 58.0898 71.9133 36.1841 489.997 63.2493 13.7975 ENERGY: 344700 2727.2506 11993.8692 6280.7751 227.6733 -122025.2887 1778.7386 716.3853 0.0000 30927.6817 -67372.9149 301.1691 -67164.9760 -67141.1495 300.5618 -104.5915 -54.7117 459493.9497 26.3960 27.3919 PRESSURE: 344750 245.925 330.814 -82.0262 359.985 -68.4601 -415.196 -288.027 84.0636 -287.212 GPRESSURE: 344750 275.193 422.761 -147.069 338.539 36.3551 -360.232 -150.955 128.372 -356.072 PRESSAVG: 344750 8.34798 41.0346 -102.513 126.606 -20.9617 -175.16 41.6228 185.97 10.3078 GPRESSAVG: 344750 8.83242 50.0266 -97.5955 132.248 -16.0781 -167.756 51.2554 185.544 7.86066 ENERGY: 344750 2710.2756 12116.5325 6261.4389 274.8851 -122244.8721 1870.5964 767.6591 0.0000 30792.8988 -67450.5856 299.8566 -67235.5872 -67238.2165 299.3260 -36.5826 -14.8411 459805.9046 -0.7686 0.2050 TCL: membrane dimensions at step 93800: {16.1560066628 -14.8374599655} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4768 4792 4834 4840 4888 4915 5020 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 9987 10047 10062 10077 10200 10236 10242 10245 10326 10389 10413 10479 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15291 15300 15441 15582 15633 15768 15780 15804 15828 18949 18952 18979 18991 19015 19126 19270 19390 19711 20071 20398 20485 20818 21124 22450 23800 23842 25804 25921 26899 27439 27976 30702 30867 30921 30945 32708 32792 36558 36669 36720 39217 40930 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4960 4966 5068 5182 5200 5221 5380 5425 5632 5635 5677 5875 9855 9861 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15549 15552 15564 15615 15756 15825 15909 15984 16032 16068 16074 16077 16104 19021 19030 19060 19147 19177 19183 19195 19234 19246 19291 19333 19357 19411 19633 19678 19744 19771 19861 19900 20989 21346 21421 24142 24403 24979 25423 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 38875 39331 39532 39715 39946 40021 40024 46855 TCL: Reassign waters to push at step: 93800 PRESSURE: 344800 114.114 607.671 -130.169 448.915 168.15 -163.908 -519.133 -46.1461 -161.393 GPRESSURE: 344800 36.1255 526.522 -46.324 384.216 189.836 -38.0138 -518.059 -94.1228 -43.4096 PRESSAVG: 344800 49.006 262.061 92.3058 249.844 -17.3421 -158.152 -281.021 224.848 46.1004 GPRESSAVG: 344800 48.5521 265.013 90.5833 250.012 -16.942 -163.502 -277.082 223.665 46.7234 ENERGY: 344800 2807.0195 11947.2589 6310.2282 251.4609 -122210.6646 1896.9653 738.1453 0.0000 30895.2272 -67364.3593 300.8531 -67150.7484 -67146.8770 299.9487 40.2902 60.8506 458936.1485 25.9214 26.1112 PRESSURE: 344850 -48.857 143.058 -251.764 -54.4343 -4.31752 529.471 -318.293 -90.5852 1.98513 GPRESSURE: 344850 63.3868 0.880962 -291.362 23.7639 -47.1066 591.619 -409.999 -73.8916 11.0055 PRESSAVG: 344850 15.3785 187.401 -296.635 -6.65411 49.5514 162.075 -481.683 -111.362 -12.304 GPRESSAVG: 344850 10.6023 185.665 -294.414 -4.37635 56.8957 162.456 -486.317 -109.842 -16.9961 ENERGY: 344850 2711.1763 12041.6522 6244.3987 269.7025 -121930.8235 1699.7742 721.9992 0.0000 30905.5908 -67336.5296 300.9540 -67122.7185 -67115.9615 300.1882 -17.0631 9.0952 459753.5931 17.5420 16.8340 TCL: membrane dimensions at step 93900: {16.1427472001 -14.8505792824} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4768 4792 4834 4840 4888 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10200 10236 10242 10245 10326 10332 10389 10413 10479 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15441 15582 15633 15768 15804 15828 18949 18952 18979 18991 19015 19018 19126 19132 19270 19390 19711 20071 20398 20485 20818 21124 22450 23800 23842 25921 26899 27439 30867 30921 30945 32708 32792 34744 36558 36642 36669 36720 39217 40930 43894 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4960 4966 5068 5182 5200 5221 5323 5380 5425 5584 5632 5635 5677 5809 5875 9855 9861 9894 9906 9945 10011 10086 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15549 15552 15564 15615 15669 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19633 19678 19744 19771 19789 19861 19900 20989 21346 21421 24142 24403 24979 25423 26293 26497 27346 28240 30876 30882 32822 34732 36588 36856 37606 38833 38875 39331 39532 39715 40021 40024 46855 TCL: Reassign waters to push at step: 93900 PRESSURE: 344900 -191.554 -11.1043 -150.556 71.919 128.675 701.78 62.7204 -43.8643 211.185 GPRESSURE: 344900 -140.641 90.5055 -64.1223 -68.8037 162.598 744.05 -180.559 -107.941 192.324 PRESSAVG: 344900 7.39992 2.16511 -223.516 -59.9135 34.5696 498.261 -161.327 -218.357 2.39785 GPRESSAVG: 344900 3.8725 11.376 -232.4 -66.8167 31.3151 496.792 -160.995 -217.988 6.71005 ENERGY: 344900 2790.5152 12124.9366 6251.9781 244.7978 -122132.6758 1868.1025 721.3303 0.0000 30918.4384 -67212.5770 301.0791 -66999.7705 -66989.6493 300.9252 49.4351 71.4272 459870.7078 14.7891 13.9659 PRESSURE: 344950 -506.541 29.8332 40.2686 236.47 -345.719 458.985 419.358 97.8827 -130.748 GPRESSURE: 344950 -546.638 -43.5847 24.7186 251.856 -234.168 506.663 479.801 -27.8159 -132.15 PRESSAVG: 344950 62.5216 -64.2466 -90.0337 117.891 -31.9446 556.369 246.969 -59.4552 3.62529 GPRESSAVG: 344950 63.2627 -72.6428 -85.4712 115.701 -29.3806 559.262 253.547 -63.8548 4.22585 ENERGY: 344950 2742.3777 12259.6922 6263.0958 254.7333 -122118.6160 1852.1873 725.8372 0.0000 30930.7925 -67089.9000 301.1994 -66868.5188 -66888.8801 302.2624 -327.6695 -304.3184 461635.0362 11.4008 12.7026 TCL: membrane dimensions at step 94000: {16.1578634151 -14.9268668422} TCL: Waters to push Up: 4435 4453 4540 4573 4633 4768 4792 4834 4840 4888 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10161 10200 10236 10242 10245 10326 10332 10389 10413 10479 10671 10719 10740 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15291 15300 15441 15582 15633 15768 15804 15828 16086 18949 18952 18979 18991 19015 19018 19126 19132 19270 19390 19711 20071 20398 20485 20818 21124 22450 23800 23842 25921 26899 27439 27976 30867 30921 30945 32708 32792 34744 36558 36669 36720 39217 40930 43894 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4960 4966 5068 5182 5200 5221 5323 5380 5425 5632 5635 5677 5803 5875 9855 9861 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15549 15552 15564 15615 15669 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 20989 21346 21421 24142 24403 24979 25423 26293 26497 27346 27514 28240 30876 30882 32822 34732 36588 36856 37606 38197 38833 38875 39331 39532 39715 40021 40024 46855 TCL: Reassign waters to push at step: 94000 PRESSURE: 345000 -346.93 5.47378 472.257 2.21786 246.923 -50.8037 481.271 157.737 208.432 GPRESSURE: 345000 -359.611 -99.3308 440.285 -74.5751 248.919 -103.418 382.182 70.2577 247.625 PRESSAVG: 345000 -88.8512 58.469 139.8 189.43 6.67716 188.628 375.116 131.444 -23.1284 GPRESSAVG: 345000 -84.9172 62.8864 136.128 179.488 10.6208 191.503 376.401 122.561 -35.0008 TIMING: 345000 CPU: 2648.04, 0.0280366/step Wall: 2648.04, 0.0280366/step, 1.22271 hours remaining, 87929 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 345000 2800.3539 12096.9754 6291.7808 264.2379 -121859.2626 1656.0652 722.8386 0.0000 30865.5081 -67161.5029 300.5637 -66943.4146 -66948.9615 301.2072 36.1417 45.6446 460585.2303 -35.1008 -36.4324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING COORDINATES TO DCD FILE AT STEP 345000 WRITING COORDINATES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 345050 -171.219 -50.1719 143.679 12.9522 -203.125 -138.153 -173.615 328.474 22.6435 GPRESSURE: 345050 -190.901 49.7356 74.9432 89.4357 -149.06 -257.884 -141.749 312.23 59.7417 PRESSAVG: 345050 24.9482 -88.344 199.109 -30.7768 6.86447 -245.643 30.8631 144.382 -71.4183 GPRESSAVG: 345050 26.055 -87.8397 197.436 -31.1927 10.632 -260.847 24.5279 157.91 -67.769 ENERGY: 345050 2815.6915 12040.8737 6257.7321 266.8663 -121981.6338 1779.2404 724.2051 0.0000 30892.3279 -67204.6968 300.8249 -66988.5824 -66988.1558 300.6061 -117.2332 -93.4067 460238.0940 -13.2019 -10.3607 TCL: membrane dimensions at step 94100: {16.2131863259 -14.9506472591} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4768 4792 4834 4840 4888 4915 5020 5056 5086 5218 5284 5422 5533 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10200 10236 10242 10245 10326 10332 10389 10413 10431 10479 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15291 15300 15324 15441 15582 15633 15768 15804 15828 16086 18949 18952 18979 18991 19015 19018 19126 19270 19390 19711 20071 20398 20485 20818 21124 22450 23800 23842 25804 25921 26899 27439 30867 30921 30945 32708 32792 34744 36558 36642 36669 36720 39217 40930 43894 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4855 4897 4960 4966 5068 5182 5200 5221 5380 5425 5584 5632 5677 5803 5875 9855 9861 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15552 15564 15615 15669 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 20989 21346 21421 24142 24403 24979 25423 26497 27346 28240 30876 30882 32822 34732 36588 36856 37606 38833 38875 39331 39532 39715 40021 40024 46855 TCL: Reassign waters to push at step: 94100 PRESSURE: 345100 -89.116 173.581 89.5706 94.4868 186.839 -87.6875 -156.764 -31.1322 -89.1477 GPRESSURE: 345100 97.9266 183.385 175.183 -105.221 172.925 54.3943 -216.611 -146.121 -188.629 PRESSAVG: 345100 -8.97374 -16.2843 109.307 10.1308 -36.0983 -139.76 -237.637 189.593 39.8476 GPRESSAVG: 345100 -4.19785 -10.6757 114.451 25.1994 -42.9548 -125.368 -228.698 191.524 41.0939 ENERGY: 345100 2764.0490 11959.6416 6330.3010 257.7195 -122010.9668 1692.9114 730.6801 0.0000 30919.1160 -67356.5483 301.0857 -67139.8140 -67143.9132 300.9993 2.8585 27.4076 460022.3921 -1.7415 -2.0196 PRESSURE: 345150 203.914 183.576 254.513 -87.1122 -394.654 489.895 539.612 -59.1789 -203.758 GPRESSURE: 345150 326.2 169.448 525.428 -144.082 -400.071 536.514 345.695 -136.131 -245.59 PRESSAVG: 345150 -56.6861 51.1375 149.211 -142.595 84.7874 321.584 162.443 23.3719 -102.753 GPRESSAVG: 345150 -58.7155 53.6279 156.556 -135.61 88.1519 316.536 149.137 23.0536 -101.405 ENERGY: 345150 2700.0961 12040.5825 6327.1291 246.0246 -121960.7230 1688.9187 755.0893 0.0000 30843.3661 -67359.5167 300.3481 -67140.3314 -67157.2518 300.0839 -131.4996 -106.4872 460588.9600 -24.8839 -23.9896 TCL: membrane dimensions at step 94200: {16.1705522009 -14.9628543219} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4768 4792 4834 4840 4888 4915 5020 5056 5086 5218 5281 5284 5422 5611 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 10047 10062 10140 10161 10200 10236 10242 10245 10326 10332 10389 10413 10431 10479 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15768 15804 15828 16215 18949 18979 18991 19015 19126 19132 19270 19390 19711 20071 20485 20818 21124 22450 23800 23842 25804 25921 26512 26899 27439 30867 30921 30945 32708 32792 34744 36558 36669 36720 39217 40930 43894 43945 44644 45706 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4960 4966 5068 5182 5200 5323 5380 5425 5632 5677 5803 5875 9855 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15552 15564 15615 15669 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19147 19177 19195 19234 19246 19291 19333 19357 19411 19477 19633 19678 19744 19771 19813 19861 19900 20989 21346 24142 24403 24979 25423 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38833 38875 39331 39532 39715 40024 TCL: Reassign waters to push at step: 94200 PRESSURE: 345200 30.1541 34.0254 -52.3458 243.652 49.2434 169.199 206.16 -328.872 338.656 GPRESSURE: 345200 39.3722 108.842 -53.0585 207.624 133.811 151.779 185.511 -467.996 379.383 PRESSAVG: 345200 54.0328 176.252 -130.764 88.428 -148.515 184.33 207.926 -417.19 24.6636 GPRESSAVG: 345200 45.3233 180.565 -127.087 74.0034 -150.977 190.997 229.776 -427.239 32.8969 ENERGY: 345200 2708.9804 12155.3845 6291.4862 255.1993 -122373.0713 1860.7483 762.6643 0.0000 30985.9844 -67352.6238 301.7369 -67139.5454 -67138.5375 300.6574 139.3512 184.1889 460851.1295 -23.2730 -24.2523 PRESSURE: 345250 46.8063 -215.151 -79.2614 363.346 -164.858 -262.044 -31.2544 -228.773 -482.126 GPRESSURE: 345250 100.653 -282.47 -202.426 413.863 -137.638 -254.611 63.9279 -373.727 -434.363 PRESSAVG: 345250 -59.0919 -75.0776 -32.249 398.866 10.8101 -85.4256 112.285 -285.413 36.422 GPRESSAVG: 345250 -61.1304 -75.9296 -30.8111 405.227 20.2004 -92.5529 99.234 -285.06 20.1907 ENERGY: 345250 2722.1508 11939.1067 6292.1686 263.1995 -122279.7327 1897.3475 728.5757 0.0000 30889.2424 -67547.9416 300.7948 -67331.5259 -67338.5385 299.6297 -200.0593 -157.1161 460279.9236 -3.9533 -6.9131 TCL: membrane dimensions at step 94300: {16.1951849902 -14.985995758} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4693 4768 4792 4834 4840 4888 4915 5020 5056 5086 5218 5233 5281 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15291 15300 15441 15582 15633 15768 15804 15828 16215 18949 18979 18991 19015 19126 19132 19270 19390 19711 20071 20485 20818 21124 22450 23800 23842 25804 25921 27439 30867 30921 30945 32708 32792 34744 36558 36669 36720 39217 40930 43894 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4960 4966 5068 5182 5200 5221 5323 5380 5425 5635 5677 5809 9855 9894 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 14955 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15549 15552 15564 15615 15669 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19900 21346 24142 24403 24979 25423 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38833 38875 39331 39532 39715 39829 40024 46855 TCL: Reassign waters to push at step: 94300 PRESSURE: 345300 -324.058 -308.804 -170.823 -82.4856 38.9189 -578.63 -242.874 -34.6327 137.84 GPRESSURE: 345300 -243.426 -344.891 -112.866 -125.769 24.6153 -749.85 -169.631 -33.4649 94.5527 PRESSAVG: 345300 88.9612 -316.919 48.0787 118.311 -23.0908 -364.859 20.3403 -5.07555 -2.61401 GPRESSAVG: 345300 101.37 -320.85 40.6964 110.711 -32.3174 -352.452 29.1473 -8.44829 -3.41553 ENERGY: 345300 2750.9237 11969.4470 6289.0247 245.8190 -122358.7490 1953.6748 738.7283 0.0000 30903.1748 -67507.9568 300.9305 -67292.6687 -67301.2882 299.8681 -49.0996 -41.4194 460281.3286 21.0854 21.8791 PRESSURE: 345350 138.49 291.541 88.9039 -65.2664 -127.659 -417.797 -399.915 -2.63142 934.914 GPRESSURE: 345350 145.839 301.657 59.2065 -135.071 -53.1159 -312.182 -480.813 33.241 965.012 PRESSAVG: 345350 25.519 -121.116 102.305 -213.385 -19.5343 -352.325 -178.099 147.186 49.2398 GPRESSAVG: 345350 22.5189 -116.24 119.52 -213.543 -12.7092 -365.121 -188.161 151.351 48.9581 ENERGY: 345350 2769.3599 12035.1486 6293.9650 244.0836 -122508.4200 2219.2858 748.3918 0.0000 30609.5524 -67588.6328 298.0712 -67373.0565 -67378.7451 299.3910 315.2486 352.5785 460504.8006 18.4082 19.5893 TCL: membrane dimensions at step 94400: {16.162038609 -14.9939704428} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4693 4768 4792 4834 4840 4888 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10200 10236 10242 10245 10332 10389 10413 10431 10479 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 14979 15054 15120 15132 15165 15267 15291 15300 15441 15582 15633 15768 15804 15828 16086 16215 18949 18979 18991 19015 19126 19270 19390 19711 20071 20485 20818 21124 23800 23842 24829 25804 25921 26512 27439 30867 30921 30945 32792 36558 36642 36669 36720 39217 40930 43894 44644 45706 45787 47077 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4960 4966 5068 5182 5200 5323 5425 5632 5635 5677 5809 5875 9855 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15522 15549 15552 15615 15669 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19537 19678 19744 19771 19861 19900 21346 24142 24979 25423 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38833 38875 39331 39715 39829 40024 TCL: Reassign waters to push at step: 94400 PRESSURE: 345400 -70.7908 303.69 4.62415 -114.349 62.8304 187.237 115.509 317.933 440.955 GPRESSURE: 345400 -43.0274 350.361 -54.1801 7.66499 192.373 220.118 -24.2458 236.13 344.482 PRESSAVG: 345400 -77.8048 153.748 20.3696 -312.158 4.79383 -158.213 -232.731 121.317 48.7959 GPRESSAVG: 345400 -78.2838 145.581 12.6375 -301.22 9.66043 -145.268 -237.583 120.636 48.9005 ENERGY: 345400 2687.0181 11916.7274 6313.4521 282.8356 -122351.8337 1860.0602 743.5300 0.0000 30827.4265 -67720.7838 300.1929 -67508.0485 -67502.5023 299.1821 144.3317 164.6094 460246.0044 -8.0717 -6.5743 PRESSURE: 345450 131.363 216.758 80.6376 137.193 72.5673 394.011 465.279 242.371 -73.3262 GPRESSURE: 345450 317.007 144.42 242.949 117.526 19.7983 350.112 568.343 284.213 -121.692 PRESSAVG: 345450 106.585 378.11 -6.27608 133.983 -103.007 82.7332 280.687 67.544 84.6415 GPRESSAVG: 345450 110.726 372.303 -4.457 127.424 -113.481 75.7723 292.053 52.0491 82.1425 ENERGY: 345450 2771.4056 11724.3826 6341.0537 271.1608 -122212.4228 1993.2770 710.7566 0.0000 30762.7734 -67637.6131 299.5633 -67426.3825 -67416.5579 299.1496 43.5347 71.7042 461413.7127 29.4066 26.4625 TCL: membrane dimensions at step 94500: {16.1521516196 -14.9984520097} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10077 10140 10161 10224 10236 10242 10245 10275 10326 10332 10389 10413 10431 10479 10671 10719 10779 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15291 15300 15441 15582 15633 15768 15804 15828 16086 18949 18979 18991 19015 19126 19270 19390 19711 20071 20398 20485 20818 21124 23800 23842 25804 25921 27439 30867 30921 30945 32792 36558 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4897 4960 4966 5068 5140 5182 5200 5323 5632 5677 5809 5875 9855 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15489 15522 15549 15552 15615 15669 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19900 21346 21421 24142 24979 25423 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 39829 40024 TCL: Reassign waters to push at step: 94500 PRESSURE: 345500 19.7101 266.215 105.793 449.18 -437.713 -196.608 339.425 -505.515 -94.6235 GPRESSURE: 345500 64.1913 331.091 166.267 374.458 -423.009 -82.6357 361.211 -460.465 -72.7947 PRESSAVG: 345500 -34.4922 205.914 -27.563 298.462 66.1259 73.7466 347.904 -150.966 -31.2587 GPRESSAVG: 345500 -48.0023 208.172 -27.5104 300.009 72.1906 74.8194 354.451 -133.531 -21.535 TIMING: 345500 CPU: 2662.14, 0.0282012/step Wall: 2662.14, 0.0282012/step, 1.22597 hours remaining, 87867 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 345500 2742.9823 11936.5476 6303.9492 249.6328 -122218.8755 1763.9331 729.5915 0.0000 30995.0769 -67497.1619 301.8254 -67286.7628 -67273.1989 299.1426 -170.8753 -143.8707 461439.2189 0.1250 0.8844 PRESSURE: 345550 -128.714 64.902 -66.5523 406.721 -410.746 406.223 43.583 168.782 145.361 GPRESSURE: 345550 -116.3 -9.82555 -104.723 422.115 -342.689 304.347 143.16 1.85862 73.6418 PRESSAVG: 345550 -29.2305 45.2482 39.6478 336.821 -134.432 204.961 216.328 -136.728 -48.8064 GPRESSAVG: 345550 -22.7559 56.1065 38.5509 341.054 -138.166 203.244 205.185 -141.258 -53.2415 ENERGY: 345550 2887.6840 11913.5019 6277.3522 249.1186 -122076.5230 1911.0922 720.7350 0.0000 30650.0982 -67466.9410 298.4661 -67252.3110 -67253.9236 300.6006 -131.3662 -128.4490 461047.5486 -70.8229 -71.3879 TCL: membrane dimensions at step 94600: {16.161596717 -14.971215549} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5800 5827 5836 5905 5968 6061 9852 9858 9918 10047 10062 10077 10161 10200 10224 10236 10242 10245 10275 10326 10389 10413 10431 10479 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15267 15300 15441 15582 15633 15768 15804 15828 16086 16215 18949 18979 18991 19126 19132 19270 19390 19711 20071 20485 20818 21124 23800 23842 25804 25921 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 45787 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4603 4651 4654 4681 4702 4741 4777 4855 4960 4966 5068 5140 5182 5200 5323 5632 5635 5677 5875 9855 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15489 15522 15549 15552 15564 15615 15669 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19900 21346 21421 24142 24979 25423 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 40024 46855 TCL: Reassign waters to push at step: 94600 PRESSURE: 345600 29.6287 -202.465 -138.496 106.553 46.7821 84.4447 -209.876 312.689 -133.439 GPRESSURE: 345600 32.4539 -280.501 -149.023 77.2189 76.5477 -25.6103 5.34626 384.288 -17.6013 PRESSAVG: 345600 -100.668 -221.412 15.442 107.5 35.7498 32.4255 77.1898 56.3934 -55.5426 GPRESSAVG: 345600 -102.602 -224.726 26.842 92.5914 32.8951 23.6746 80.1682 65.2361 -54.3422 ENERGY: 345600 2771.9552 11767.5937 6321.3142 235.8400 -122158.5068 1931.7790 759.0671 0.0000 30825.3006 -67545.6570 300.1722 -67328.0779 -67341.9443 298.5033 -19.0094 30.4668 460913.4175 -40.1536 -41.3496 PRESSURE: 345650 -178.902 -153.913 173.385 24.2975 -89.1435 -105.949 -139.715 365.455 -257.046 GPRESSURE: 345650 -169.241 -174.181 129.641 92.6482 -155.469 -54.5231 -217.676 314.713 -146.86 PRESSAVG: 345650 3.33023 -190.512 77.4708 78.8278 21.644 -69.7054 -135.478 291.575 14.4113 GPRESSAVG: 345650 -3.01005 -190.207 72.0384 85.1085 25.4524 -61.1609 -129.014 286.109 17.3489 ENERGY: 345650 2763.9864 11978.2264 6294.5949 246.4671 -122258.5462 1877.0053 753.9357 0.0000 30815.7748 -67528.5556 300.0794 -67315.1814 -67314.2512 299.3578 -175.0304 -157.1900 461197.9983 13.1285 13.2637 TCL: membrane dimensions at step 94700: {16.1957353053 -14.9499050586} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10077 10140 10161 10200 10224 10236 10242 10245 10275 10389 10413 10479 10671 10719 10740 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15768 15804 15828 16086 18949 18952 18979 18991 19015 19126 19270 19390 19711 20071 20485 20818 21124 23800 23842 24829 25804 25852 25921 27439 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43894 43945 44644 45706 45787 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4960 4966 5068 5140 5182 5200 5323 5425 5632 5677 5875 9855 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15003 15186 15249 15288 15357 15396 15438 15471 15486 15489 15522 15549 15552 15564 15615 15669 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19900 21346 21421 24142 24403 24979 25423 26293 26497 27346 27514 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 39829 40024 45592 46855 TCL: Reassign waters to push at step: 94700 PRESSURE: 345700 210.018 77.267 239.446 -107.428 -524.86 -186.4 -70.5372 -33.0179 412.868 GPRESSURE: 345700 207.663 180.792 228.167 16.2974 -337.251 -194.132 -39.8988 -142.95 287.313 PRESSAVG: 345700 99.4865 87.5695 206.176 93.458 -10.1328 -44.3696 -59.4646 282.611 -28.7936 GPRESSAVG: 345700 98.8305 91.8241 209.103 94.2743 -2.75673 -37.7455 -74.1996 283.128 -33.1313 ENERGY: 345700 2742.1856 11973.2113 6285.9335 255.5016 -122240.1464 1917.5224 728.3782 0.0000 30933.4076 -67404.0063 301.2249 -67190.9530 -67188.4617 299.6864 32.6756 52.5750 460133.8214 20.1867 20.9808 PRESSURE: 345750 326.067 336.422 376.919 6.93926 123.718 -13.7858 204.81 -317.368 216.83 GPRESSURE: 345750 434.633 263.678 289.525 4.32004 67.7135 -34.3532 199.966 -141.996 216.144 PRESSAVG: 345750 -54.6272 185.334 159.21 -73.5903 -54.7036 -16.6218 -88.3603 -39.136 10.6073 GPRESSAVG: 345750 -49.7421 190.703 153.407 -68.7595 -62.9948 -13.1644 -82.5114 -38.1955 10.8933 ENERGY: 345750 2746.7042 12001.9925 6298.3665 251.8467 -122358.9957 1996.3638 734.3227 0.0000 30824.2806 -67505.1187 300.1622 -67288.9248 -67294.0622 300.2883 222.2051 239.4966 459279.8066 -32.9078 -33.9479 TCL: membrane dimensions at step 94800: {16.2472757316 -14.9992102582} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10077 10140 10161 10200 10224 10236 10242 10245 10275 10326 10389 10413 10431 10479 10608 10671 10719 10740 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15768 15804 15828 16086 16215 18949 18979 18991 19015 19126 19270 19390 19711 20398 20485 20818 21124 22450 23800 23842 24829 25804 25921 26512 26899 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 45787 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4702 4741 4777 4819 4855 4948 4960 4966 5068 5140 5182 5200 5323 5404 5425 5635 5677 5875 9855 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15003 15066 15186 15249 15288 15357 15396 15438 15471 15486 15489 15522 15549 15552 15564 15615 15669 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19813 19861 19900 21346 21421 24142 24979 25423 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 39829 40024 45592 TCL: Reassign waters to push at step: 94800 PRESSURE: 345800 142.703 55.8081 -122.213 15.6657 -102.342 472.982 -14.367 -63.5909 -323.904 GPRESSURE: 345800 80.0127 10.2874 -108.493 121.236 26.6399 475.485 -24.9913 -72.9613 -296.625 PRESSAVG: 345800 87.0123 385.114 56.9803 147.262 -51.5199 181.821 60.2293 -302.051 -13.901 GPRESSAVG: 345800 88.9488 380.398 61.2992 143.483 -50.2897 182.175 63.7392 -286.607 -21.988 ENERGY: 345800 2768.0378 11968.4197 6333.8406 257.5470 -122123.0375 1675.4997 750.0262 0.0000 30841.1979 -67528.4685 300.3270 -67318.2912 -67301.8605 299.2706 -94.5145 -63.3241 458999.8777 7.1971 5.5571 PRESSURE: 345850 -95.9503 89.0274 -407.525 252.713 -7.27438 439.958 -284.358 155.716 51.1078 GPRESSURE: 345850 -29.9344 151.228 -452.549 158.975 -53.1883 390.086 -120.289 39.377 131.271 PRESSAVG: 345850 31.7565 21.5175 -179.467 106.398 -39.962 262.007 -20.7857 -142.219 -172.464 GPRESSAVG: 345850 34.3099 25.1082 -185.965 99.1406 -38.6305 248.423 -18.6109 -156.21 -172.471 ENERGY: 345850 2805.3305 11919.0097 6346.1685 255.0189 -122233.6094 1784.3992 746.6369 0.0000 30878.5508 -67498.4949 300.6907 -67286.8351 -67279.1277 299.6584 -17.3723 16.0493 459236.7162 -60.2230 -58.9305 TCL: membrane dimensions at step 94900: {16.2277332522 -15.0210969627} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10077 10161 10200 10224 10236 10242 10245 10275 10326 10332 10389 10413 10479 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15768 15804 15828 16086 16215 18949 18979 18991 19015 19126 19270 19390 19711 20071 20398 20485 20818 21124 22450 23800 24829 25804 25921 26899 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 45787 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4948 4960 4966 5068 5140 5182 5200 5323 5404 5425 5677 5875 9855 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15003 15186 15249 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15669 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19633 19678 19744 19771 19861 20989 21346 21421 24142 24979 25423 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 40024 46855 TCL: Reassign waters to push at step: 94900 PRESSURE: 345900 -752.989 -306.115 -307.229 -156.37 -25.735 165.072 -456.5 165.144 278.369 GPRESSURE: 345900 -695.782 -256.691 -424.682 -68.0219 -17.9737 234.315 -346.616 206.344 265.261 PRESSAVG: 345900 6.23451 -86.8664 -204.002 130.247 130.134 279.155 -232.451 146.916 71.8972 GPRESSAVG: 345900 13.326 -78.7707 -205.19 128.286 122.823 281.265 -226.377 145.832 71.8356 ENERGY: 345900 2764.9446 11952.1592 6307.8446 271.0153 -122026.4315 1619.9452 728.3558 0.0000 30836.2331 -67545.9337 300.2786 -67330.8749 -67334.4433 299.8735 -166.7851 -149.4981 460092.3600 69.4221 69.3282 PRESSURE: 345950 96.0066 436.482 117.405 384.894 -1.7355 308.386 -132.292 313.23 236.271 GPRESSURE: 345950 20.0132 340.85 76.1065 270.016 46.579 381.303 -155.533 268.355 342.648 PRESSAVG: 345950 88.834 89.5413 87.3269 142.516 -31.2379 285.072 -222.563 292.918 39.6049 GPRESSAVG: 345950 74.6969 87.8357 98.432 151.263 -28.3453 286.334 -225.847 302.61 43.106 ENERGY: 345950 2730.0869 12034.0652 6340.3254 261.9374 -122278.7104 1889.3211 743.9875 0.0000 30730.5193 -67548.4676 299.2492 -67335.3421 -67334.0914 299.8210 110.1807 136.4135 460119.0868 32.4004 29.8192 TCL: membrane dimensions at step 95000: {16.2219175464 -15.0487636243} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 6061 9852 9858 9918 10047 10062 10077 10161 10200 10236 10242 10245 10275 10326 10332 10389 10413 10479 10608 10671 10719 10779 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15768 15780 15804 15828 16086 16215 18949 18952 18979 18991 19015 19126 19270 19390 19711 20398 20485 20818 21124 22450 23800 23842 24829 25804 25921 26899 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4702 4741 4777 4819 4855 4960 4966 5068 5182 5200 5221 5323 5404 5425 5632 5635 5677 5875 9855 9906 9945 10011 10188 10287 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15003 15066 15186 15249 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 20989 21346 21421 24142 24979 25423 26293 26497 27346 28240 30876 30882 32822 32894 34732 36588 36657 36856 37606 38197 38833 38875 39331 39715 40024 46855 TCL: Reassign waters to push at step: 95000 PRESSURE: 346000 343.904 -291.339 761.656 -349.305 -11.8234 -268.99 1049.49 -122.178 -213.118 GPRESSURE: 346000 400.437 -296.647 823.763 -368.324 42.855 -397.557 902.481 -39.6008 -206.093 PRESSAVG: 346000 46.7983 42.3433 205.511 -49.226 28.1426 -117.649 203.414 -24.7814 62.9911 GPRESSAVG: 346000 59.4066 50.3603 215.384 -49.0512 17.5551 -112.573 192.637 -26.9778 64.9415 TIMING: 346000 CPU: 2676.19, 0.0281051/step Wall: 2676.19, 0.0281051/step, 1.21789 hours remaining, 87929 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 346000 2716.8581 12182.3141 6326.9167 255.4469 -121971.6583 1630.6825 744.5017 0.0000 30666.6630 -67448.2754 298.6274 -67231.4345 -67241.3354 299.7085 39.6542 79.0662 460361.3479 45.9773 47.3011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 346000 WRITING COORDINATES TO DCD FILE AT STEP 346000 WRITING COORDINATES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 346050 -12.5155 -135.688 -274.419 14.4021 -415.61 -388.768 47.0402 -257.769 -306.266 GPRESSURE: 346050 120.809 -17.4901 -154.91 29.4945 -477.4 -409.554 132.094 -223.256 -322.686 PRESSAVG: 346050 65.8983 -144.498 126.544 -43.1612 -18.6356 -359.246 457.054 -202.998 -23.121 GPRESSAVG: 346050 65.1826 -140.303 112.125 -41.8564 -14.4431 -348.913 470.503 -213.482 -26.0031 ENERGY: 346050 2796.0012 12088.6618 6348.1229 259.7135 -122087.6411 1650.4514 732.7823 0.0000 30699.8781 -67512.0299 298.9508 -67301.2342 -67286.4310 299.8495 -244.7973 -226.4252 460699.1340 8.0472 8.2455 TCL: membrane dimensions at step 95100: {16.2224853608 -15.0517641176} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4669 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 10047 10062 10077 10161 10200 10236 10242 10245 10275 10332 10389 10413 10479 10608 10671 10719 10779 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15768 15804 15828 16086 16215 18949 18952 18979 18991 19015 19126 19270 19390 19711 20071 20485 20818 21124 22450 23800 25804 25921 26512 26899 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4960 4966 5068 5140 5182 5200 5323 5404 5425 5677 5875 9855 9906 9909 9945 10188 10287 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 15003 15186 15249 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15654 15669 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19537 19678 19744 19771 19861 19900 20989 21346 21421 24142 24250 24979 26293 26497 26746 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38833 38875 39331 39715 39829 40024 44842 45442 46855 TCL: Reassign waters to push at step: 95100 PRESSURE: 346100 -283.403 164.465 -477.217 96.5626 -488.971 82.2281 -247.85 -242.182 -757.557 GPRESSURE: 346100 -286.131 88.4128 -494.139 49.6427 -447.635 62.3792 -205.164 -245.086 -742.239 PRESSAVG: 346100 -113.055 -137.546 -203.112 -97.926 -27.2329 -152.428 100.043 -248.217 -47.384 GPRESSAVG: 346100 -107.795 -142.559 -203.325 -99.0841 -33.2247 -163.269 101.259 -243.698 -46.652 ENERGY: 346100 2755.1882 12019.5860 6349.7611 243.2637 -122214.4872 1647.4695 725.8318 0.0000 30939.9529 -67533.4340 301.2886 -67317.2422 -67321.6302 300.6238 -509.9771 -492.0015 460725.2961 -62.5575 -62.5572 PRESSURE: 346150 428.481 159.379 -20.6817 177.518 -190.351 5.0052 -124.623 -78.3204 -180.719 GPRESSURE: 346150 479.542 151.964 -81.6356 335.095 -134.583 5.82364 -51.7919 -93.3957 -187.47 PRESSAVG: 346150 79.916 75.9096 -235.78 49.6321 -93.6251 1.82391 -160.244 -236.832 52.6282 GPRESSAVG: 346150 77.7687 70.624 -226.941 56.0127 -80.982 8.19475 -177.541 -245.922 43.8287 ENERGY: 346150 2802.6994 12083.7734 6271.6551 242.3005 -122436.8283 1929.3989 727.5189 0.0000 30731.8999 -67647.5824 299.2626 -67436.9150 -67422.3441 299.2321 19.1370 52.4960 460296.3080 12.9730 13.5385 TCL: membrane dimensions at step 95200: {16.20854745 -15.048158372} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4669 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 6031 6061 9852 9858 9918 10047 10062 10077 10140 10200 10236 10242 10245 10275 10389 10413 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15768 15780 15804 15828 16086 16215 18949 18952 18979 18991 19015 19126 19270 19390 19711 20071 20485 20818 21124 22450 23800 24829 25804 25921 26512 26899 27439 30834 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4960 4966 5068 5182 5200 5221 5323 5584 5677 5875 9855 9906 9909 9945 10188 10287 10350 10353 10383 10455 10461 10464 10545 10551 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 14955 15003 15186 15249 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15564 15615 15669 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19537 19633 19678 19744 19771 19861 19900 20989 21346 21421 24142 24403 24979 25423 26293 26497 26746 27346 28240 28519 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 38875 39331 39532 39715 39829 40024 44842 45592 46855 TCL: Reassign waters to push at step: 95200 PRESSURE: 346200 -4.8865 600.448 122.826 404.2 209.836 264.304 -201.874 190.502 42.2412 GPRESSURE: 346200 88.1931 518.39 129.463 505.143 171.853 268.446 -396.363 171.281 51.7809 PRESSAVG: 346200 -55.6234 131.116 -66.3409 9.93912 2.77676 156.894 -312.212 83.9738 -79.8314 GPRESSAVG: 346200 -49.4955 148.311 -67.1804 11.7667 -6.30436 154.787 -302.696 93.1848 -71.6698 ENERGY: 346200 2705.4751 11939.5153 6378.1827 249.3416 -122360.6007 1943.7731 712.8388 0.0000 30844.7003 -67586.7737 300.3611 -67373.8062 -67370.1720 299.9954 82.3970 103.9425 460260.6345 -44.2260 -42.4899 PRESSURE: 346250 -74.8513 243.028 -49.8393 100.338 -147.221 46.8883 -55.6282 61.144 90.7393 GPRESSURE: 346250 -90.8466 53.3145 -14.5347 -86.113 -89.957 100.158 17.554 87.4377 120.142 PRESSAVG: 346250 77.4367 328.122 110.344 116.701 29.8035 260.564 -86.1888 226.791 -30.366 GPRESSAVG: 346250 70.9562 308.873 94.9655 114.549 34.0119 253.697 -82.7732 225.066 -31.4757 ENERGY: 346250 2766.4922 12020.5081 6295.0015 241.7390 -122447.4760 1977.1495 720.4939 0.0000 30880.8595 -67545.2325 300.7132 -67335.4497 -67316.0085 299.8963 -43.7776 -20.2204 460197.5391 25.6247 24.4975 TCL: membrane dimensions at step 95300: {16.1889493031 -15.0755532683} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5800 5827 5836 5905 9852 9858 9918 10047 10062 10077 10140 10200 10236 10242 10245 10275 10332 10389 10413 10479 10608 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15291 15300 15324 15441 15582 15633 15768 15804 15828 16215 18949 18952 18979 18991 19015 19126 19270 19390 19711 20071 20485 20818 21124 23800 24829 25804 25921 26512 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 45787 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4960 4966 5068 5140 5182 5200 5221 5323 5677 5875 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 15003 15186 15249 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15669 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19333 19357 19411 19477 19678 19744 19771 19861 19900 20989 21346 21421 24142 24979 25423 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34732 36588 36657 37606 38197 38833 38875 39331 39532 39715 39829 40024 45592 46855 TCL: Reassign waters to push at step: 95300 PRESSURE: 346300 45.7937 -211.07 -129.628 -185.536 420.445 -26.1738 257.057 -37.3965 621.155 GPRESSURE: 346300 101.968 -169.208 -39.0412 -137.451 456.967 -40.9821 333.773 27.7489 572.518 PRESSAVG: 346300 24.3113 136.749 -213.823 70.7924 68.4002 151.887 37.831 141.511 -95.6356 GPRESSAVG: 346300 27.0224 135.873 -204.89 72.4108 61.6294 157.495 39.4613 147.827 -90.6008 ENERGY: 346300 2798.3469 11980.5043 6299.1259 263.6958 -122401.2381 2041.8373 743.0824 0.0000 30846.7364 -67427.9091 300.3809 -67214.5248 -67211.1289 300.5202 362.4646 377.1509 459699.8175 -0.9747 -0.6497 PRESSURE: 346350 -759.707 -176.537 63.4228 11.2191 -211.324 -14.4923 262.626 -287.606 63.5454 GPRESSURE: 346350 -763.677 -227.228 -102.168 -45.2837 -67.1814 -9.75153 223.476 -328.4 -11.6601 PRESSAVG: 346350 20.502 -306.429 -96.0361 -157.574 -14.8589 132.147 264.112 -13.5666 66.0027 GPRESSAVG: 346350 16.6672 -300.977 -95.966 -145.708 -7.67159 140.605 258.844 -17.2729 55.9743 ENERGY: 346350 2764.5062 11979.9916 6284.4935 251.6881 -122187.6022 1930.3290 743.3019 0.0000 31001.9042 -67231.3876 301.8919 -67017.7118 -67014.1337 300.8766 -302.4953 -280.8395 460452.0057 23.8819 21.6566 TCL: membrane dimensions at step 95400: {16.1612966826 -15.088040661} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 6031 9852 9858 9918 10047 10062 10077 10140 10200 10236 10242 10245 10332 10389 10413 10479 10608 10671 10719 10779 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15768 15804 15828 16215 18949 18952 18979 18991 19015 19126 19270 19390 19711 20071 20485 20818 21124 23800 25804 25921 26512 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 44644 45706 45787 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4960 4966 5068 5182 5197 5200 5221 5323 5677 5809 5875 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 14955 15003 15186 15249 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15669 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19123 19147 19150 19177 19183 19195 19234 19333 19357 19411 19477 19537 19678 19744 19771 19861 19900 20989 21346 21421 24142 24250 24979 25423 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34732 36588 36657 37606 38197 38833 39331 39532 39715 39829 40024 44842 46855 TCL: Reassign waters to push at step: 95400 PRESSURE: 346400 -26.8454 -110.469 261.438 -250.426 -560.313 279.944 -179.194 -166.74 -74.4609 GPRESSURE: 346400 -106.9 -232.357 207.462 -325.885 -496.701 420.809 -69.44 -224.083 23.4075 PRESSAVG: 346400 41.1324 -216.731 64.1569 -181.352 -60.0584 207.287 -76.5171 -160.797 -40.7194 GPRESSAVG: 346400 35.6788 -222.69 57.4686 -194.106 -57.9192 198.222 -60.4587 -155.499 -35.0888 ENERGY: 346400 2778.5950 12049.8098 6301.9374 237.1921 -121911.4203 1741.0131 725.2595 0.0000 30826.9168 -67250.6967 300.1879 -67032.8759 -67043.6690 301.0621 -220.5398 -193.3981 460189.4227 -19.8818 -19.1098 PRESSURE: 346450 419.732 306.069 517.098 -85.412 155.643 109.917 91.0689 106.212 220.198 GPRESSURE: 346450 405.817 390.046 404.758 30.4911 244.637 209.588 202.499 92.9413 239.777 PRESSAVG: 346450 37.2283 -60.9575 295.797 -334.606 87.4535 257.368 -185.587 33.2662 -69.5153 GPRESSAVG: 346450 43.3329 -56.2581 296.59 -334.579 84.7871 269.345 -187.407 28.9151 -75.8576 ENERGY: 346450 2717.2989 12000.4939 6297.0972 268.2447 -122208.2088 1878.2863 752.4282 0.0000 31116.6888 -67177.6708 303.0097 -66960.4177 -66969.5801 301.3250 265.1909 296.7438 459684.8338 18.3888 17.4208 TCL: membrane dimensions at step 95500: {16.2183533071 -15.0980238672} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5800 5827 5836 5905 6031 9852 9858 9918 10047 10062 10077 10140 10200 10236 10242 10245 10275 10389 10413 10431 10479 10608 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 15120 15132 15165 15225 15267 15300 15324 15441 15582 15633 15768 15780 15804 15828 16086 16215 18952 18979 18991 19015 19126 19270 19390 19711 20071 20485 20818 21124 23800 25804 25921 26512 26899 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 45787 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4960 4966 5068 5182 5197 5200 5323 5395 5677 5809 5875 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15186 15249 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15654 15669 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19330 19333 19357 19411 19477 19537 19678 19744 19771 19861 19900 21346 21421 24142 24250 24979 25423 26293 26497 26746 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 39331 39715 39829 40024 46855 TCL: Reassign waters to push at step: 95500 PRESSURE: 346500 -201.453 257.792 398.559 -206.265 73.3165 -327.425 -44.3076 40.9471 235.862 GPRESSURE: 346500 -53.3106 200.81 457.956 41.2843 6.51311 -306.506 -69.0246 91.752 205.47 PRESSAVG: 346500 64.3182 291.905 367.647 -147.841 -65.5252 -138.355 -87.2272 108.374 -95.4204 GPRESSAVG: 346500 62.8966 299.53 376.003 -153.439 -58.3198 -142.788 -86.0793 111.099 -102.446 TIMING: 346500 CPU: 2690.3, 0.0282095/step Wall: 2690.3, 0.0282095/step, 1.2185 hours remaining, 87826 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 346500 2769.0833 12026.0396 6275.3173 248.5253 -122231.6879 2074.8213 740.0635 0.0000 30920.4384 -67177.3992 301.0986 -66960.4635 -66963.9921 301.8465 35.9084 52.8909 459786.5737 -32.2091 -32.6229 PRESSURE: 346550 -33.4207 246.129 225.185 297.38 -484.038 70.8162 282.961 488.94 67.2307 GPRESSURE: 346550 -60.3858 143.997 35.6693 290.168 -261.094 -20.02 225.267 372.26 -62.8344 PRESSAVG: 346550 49.8593 314.41 213.288 75.53 126.658 -318.939 40 71.7111 -39.0263 GPRESSAVG: 346550 53.7585 313.401 209.23 73.0901 129.222 -330.185 32.2507 76.7948 -39.865 ENERGY: 346550 2817.4831 11962.4288 6310.8312 252.3737 -121999.9132 1858.6052 708.7013 0.0000 30820.0370 -67269.4529 300.1209 -67052.9765 -67057.9374 300.7862 -150.0760 -128.1046 460428.1746 45.8303 47.7052 TCL: membrane dimensions at step 95600: {16.2162864773 -15.1052200211} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5737 5785 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10077 10140 10161 10200 10224 10242 10245 10275 10389 10413 10479 10608 10671 10719 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15042 15054 15120 15132 15165 15225 15267 15300 15324 15441 15582 15633 15768 15780 15804 15828 15882 16086 16215 18949 18952 18979 18991 19015 19126 19270 19390 19711 20485 20818 21124 23800 24829 25804 25921 26512 26899 27439 27976 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 45787 47077 TCL: Waters to push Down: 4444 4468 4576 4585 4603 4651 4654 4681 4741 4777 4819 4855 4960 4966 5068 5182 5197 5200 5323 5425 5677 5809 5875 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15186 15249 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15669 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19900 21346 21421 24142 24250 24979 25423 26113 26293 26497 26746 27346 28240 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 38833 39331 39715 39829 40024 46855 TCL: Reassign waters to push at step: 95600 PRESSURE: 346600 -457.606 -245.111 -114.231 161.024 179.012 125.812 113.409 23.313 131.886 GPRESSURE: 346600 -317.278 -367.07 -73.7073 222.479 119.218 169.534 203.509 172.527 111.499 PRESSAVG: 346600 19.5833 24.7777 -65.5035 255.233 -62.9718 -74.7879 26.1529 68.2949 11.1914 GPRESSAVG: 346600 18.6479 18.2079 -62.6731 256.209 -60.9569 -70.609 39.2579 66.7205 9.89456 ENERGY: 346600 2785.6267 11997.0530 6334.0954 254.3218 -122194.2591 1725.0178 759.9551 0.0000 30889.5091 -67448.6802 300.7974 -67231.8576 -67240.7616 300.4033 -48.9027 -28.8537 460011.2322 -10.7324 -10.8048 PRESSURE: 346650 50.1896 -344.237 -519.171 -249.745 399.061 202.551 -94.7802 -129.758 92.0138 GPRESSURE: 346650 62.9817 -400.441 -512.244 -33.1358 472.263 306.869 -95.5463 -141.691 68.5447 PRESSAVG: 346650 -53.4411 -93.6598 -349.516 215.633 -44.5439 -55.9503 38.6802 -319.515 -19.69 GPRESSAVG: 346650 -49.0167 -92.1525 -339.689 222.801 -50.3874 -48.6138 35.6962 -318.243 -10.6147 ENERGY: 346650 2794.7768 11936.5007 6290.1951 244.2444 -122019.8386 1728.9477 709.9603 0.0000 30850.4943 -67464.7194 300.4175 -67251.5965 -67245.3094 299.9940 180.4214 201.2630 460296.9564 -39.2250 -36.6729 TCL: membrane dimensions at step 95700: {16.2031015043 -15.149841366} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10140 10161 10200 10224 10236 10242 10245 10275 10389 10413 10479 10575 10608 10671 10719 10779 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15780 15804 15828 16086 16215 18949 18952 18979 18991 19015 19126 19270 19390 19711 20071 20485 20818 21124 23800 25804 25852 25921 26512 27439 27976 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 44644 45706 45787 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4960 4966 5068 5182 5197 5200 5323 5677 5809 5875 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15186 15249 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15669 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19633 19678 19744 19771 19861 19900 20989 21346 21421 24142 24250 24979 25423 26293 26497 26746 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 39331 39715 39829 40024 44842 46855 TCL: Reassign waters to push at step: 95700 PRESSURE: 346700 -189.327 335.001 173.332 186.051 87.634 292.187 277.132 -104.224 -11.1913 GPRESSURE: 346700 -181.924 190.055 256.265 26.5641 32.3701 337.263 296.164 -140.979 163.936 PRESSAVG: 346700 -5.88314 -77.3537 -255.056 -130.592 -31.867 187.095 58.4548 -242.123 22.2989 GPRESSAVG: 346700 -7.74229 -74.3869 -252.299 -138.227 -35.6487 187.218 57.588 -235.225 23.3502 ENERGY: 346700 2779.3803 11997.6834 6329.7681 262.3751 -122280.8979 2032.2002 740.4843 0.0000 30683.3679 -67455.6384 298.7900 -67245.5401 -67229.8768 299.4767 -37.6282 4.7939 460490.8417 -5.1504 -6.6803 PRESSURE: 346750 336.839 -36.4793 347.704 -308.685 -12.0897 120.693 74.5308 -42.2653 341.268 GPRESSURE: 346750 354.04 86.17 290.245 -320.905 27.2693 -17.953 81.4134 -116.146 343.017 PRESSAVG: 346750 43.1042 134.383 217.779 -38.7839 11.7427 242.581 108.672 -60.0252 -8.72528 GPRESSAVG: 346750 42.8861 130.286 208.088 -44.5375 12.4926 238.898 115.781 -63.6769 -6.23321 ENERGY: 346750 2704.7740 11988.8966 6288.1470 255.2644 -122131.7879 2042.7684 739.2796 0.0000 30793.4685 -67319.1894 299.8622 -67104.7028 -67108.1488 300.5443 222.0056 241.4423 460377.5211 15.3739 16.3819 TCL: membrane dimensions at step 95800: {16.1645830547 -15.1471143158} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10077 10140 10161 10200 10224 10236 10242 10245 10275 10389 10413 10479 10575 10608 10671 10719 10779 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15780 15804 15828 15882 16086 16215 18952 18979 18991 19015 19126 19270 19390 19711 20071 20485 20818 21124 23800 25804 25921 26512 26899 27439 30867 30921 30945 32792 34744 36558 36669 36720 39217 40930 43003 44644 45706 45787 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4960 4966 5068 5182 5197 5200 5323 5395 5677 5809 5875 9855 9906 9909 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15186 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15669 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19333 19357 19411 19477 19633 19678 19744 19771 19861 19900 20989 21346 21421 24142 24403 24979 25423 26110 26293 26497 26746 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 39331 39715 39829 40024 44842 46855 TCL: Reassign waters to push at step: 95800 PRESSURE: 346800 -378.206 259.881 87.8661 45.2887 -383.721 -106.424 -111.24 133.74 -90.5498 GPRESSURE: 346800 -352.212 266.68 82.9874 44.7954 -383.233 -92.8146 -70.725 189.361 -99.1372 PRESSAVG: 346800 -39.2852 226.882 210.579 -4.59867 -47.9511 -40.7529 -31.4266 16.7575 -27.6375 GPRESSAVG: 346800 -44.2157 237.488 220.341 -5.1389 -46.0169 -43.7855 -39.2034 8.89571 -34.8257 ENERGY: 346800 2771.9027 12060.7489 6347.7508 246.0083 -121964.9077 1741.4058 716.1100 0.0000 30719.4189 -67361.5624 299.1411 -67146.8587 -67149.9427 300.2903 -284.1588 -278.1942 460874.7880 -38.2913 -41.6861 PRESSURE: 346850 -235.475 269.174 206.222 244.669 -33.4374 -51.1742 -142.981 116.249 -32.2497 GPRESSURE: 346850 -163.591 179.514 27.0126 207.696 -52.9846 114.843 -201.26 187.389 -53.1798 PRESSAVG: 346850 24.7796 291.268 158.178 178.659 -18.8596 -50.9484 -119.348 177.125 53.0417 GPRESSAVG: 346850 21.6469 290.684 148.003 180.989 -12.4394 -54.9517 -116.291 180.959 54.2033 ENERGY: 346850 2754.4092 11933.3413 6300.6681 258.1066 -121874.9218 1776.3073 733.4287 0.0000 30815.7265 -67302.9341 300.0789 -67091.8830 -67080.4319 299.1731 -100.3873 -89.9185 461021.8635 19.6539 21.1369 TCL: membrane dimensions at step 95900: {16.1752430836 -15.1051024799} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5737 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10077 10140 10161 10200 10224 10236 10242 10245 10275 10389 10413 10431 10479 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15780 15804 15828 15882 16086 16215 18952 18979 18991 19015 19126 19270 19390 19711 20071 20485 20818 21124 23800 25804 26512 27976 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4960 4966 5068 5182 5200 5323 5395 5584 5677 5809 5875 9855 9906 9909 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15186 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15669 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19333 19357 19411 19477 19546 19633 19678 19744 19771 19861 19900 21346 21421 24142 24979 25423 26293 26497 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 39331 39715 40024 44842 46855 TCL: Reassign waters to push at step: 95900 PRESSURE: 346900 653.741 110 -337.389 97.8941 59.044 30.4176 -639.025 32.813 661.113 GPRESSURE: 346900 568.64 81.7615 -286.988 83.236 245.354 -138.319 -434.579 -100.026 628.502 PRESSAVG: 346900 4.43818 55.7039 62.8712 30.8091 -92.7036 -13.2291 -295.639 116.283 -66.5582 GPRESSAVG: 346900 -1.28437 55.228 69.4732 31.2479 -90.1607 -11.4408 -287.972 117.767 -64.6566 ENERGY: 346900 2674.1364 12031.1398 6361.3703 237.3565 -122142.1529 1962.6736 728.2611 0.0000 30953.5580 -67193.6573 301.4211 -66979.7942 -66977.1755 300.4258 457.9660 480.8320 460470.1121 -51.6079 -52.0339 PRESSURE: 346950 109.223 -142.322 482.418 -179.595 -2.93093 43.6451 297.982 -160.82 637.167 GPRESSURE: 346950 283.314 -182.225 459.776 -145.923 -23.1672 44.4591 168.816 -125.474 546.257 PRESSAVG: 346950 -33.228 -175.231 109.324 -170.428 47.1518 -4.6079 -105.818 -127.018 -34.3915 GPRESSAVG: 346950 -36.9188 -178.027 112.577 -169.984 39.7918 -0.450749 -105.925 -130.249 -38.0852 ENERGY: 346950 2722.1317 11941.0953 6325.6195 245.3988 -121884.9859 1946.6670 743.1898 0.0000 30724.9968 -67235.8871 299.1954 -67018.1198 -67028.5460 300.2495 247.8198 268.8013 460585.2776 -6.8225 -11.7374 TCL: membrane dimensions at step 96000: {16.1745557309 -15.0895067348} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10077 10140 10161 10200 10224 10242 10245 10389 10413 10431 10479 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15780 15804 15828 15882 16086 16215 18949 18952 18979 18991 19015 19126 19132 19270 19390 19711 20071 20485 20818 21124 23800 25804 25921 26512 27439 27745 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4909 4960 4966 5068 5140 5182 5200 5323 5395 5425 5677 5809 5875 9855 9861 9906 9909 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15003 15186 15282 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19333 19357 19411 19477 19678 19744 19771 19861 19900 21346 21421 24142 24250 24979 25423 26110 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 38833 39331 39715 40024 44842 46855 TCL: Reassign waters to push at step: 96000 PRESSURE: 347000 -293.435 -35.6581 127.028 -126.955 440.306 490.348 35.206 137.772 -20.4449 GPRESSURE: 347000 -359.477 -62.5963 51.7742 -137.176 568.581 531.487 112.749 93.3005 49.4948 PRESSAVG: 347000 -19.3386 -68.5556 280.369 -151.336 23.7214 385.862 162.566 98.6268 -2.15523 GPRESSAVG: 347000 -20.0772 -65.4721 278.846 -154.494 22.503 390.36 168.13 106.079 0.588531 TIMING: 347000 CPU: 2704.41, 0.0282229/step Wall: 2704.41, 0.0282229/step, 1.21515 hours remaining, 87936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 347000 2793.0385 11955.9562 6337.0215 240.0800 -122139.8521 1958.5831 739.0322 0.0000 30898.5299 -67217.6108 300.8853 -67000.4918 -67007.6622 299.6474 42.1422 86.1996 460190.7545 0.7425 1.0048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 347000 WRITING COORDINATES TO DCD FILE AT STEP 347000 WRITING COORDINATES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 347050 55.5649 -105.321 -123.872 -150.361 -60.2093 243.145 -158.287 268.296 -80.5512 GPRESSURE: 347050 -29.9368 -126.139 -94.941 -66.0132 10.0568 268.015 -223.027 95.1165 -24.3708 PRESSAVG: 347050 10.3075 -223.503 250.864 -303.205 -14.5676 319.275 214.055 144.319 55.1792 GPRESSAVG: 347050 -1.52255 -224.592 249.271 -305.363 -3.74174 312.246 209.91 137.476 56.2716 ENERGY: 347050 2767.2152 11968.2122 6370.9689 250.9267 -122053.9992 1829.5030 747.6409 0.0000 30890.9797 -67228.5527 300.8117 -67013.9977 -67011.6538 300.8650 -28.3986 -14.7503 460753.8106 16.9730 17.0025 TCL: membrane dimensions at step 96100: {16.2106381107 -15.1300116484} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4660 4768 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9918 10047 10062 10077 10140 10161 10200 10224 10242 10245 10389 10413 10479 10608 10671 10719 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15780 15804 15828 15882 16086 16215 18949 18952 18979 18991 19015 19126 19132 19270 19390 19711 20071 20485 20818 21124 23800 25804 25921 26512 26899 27439 27745 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 44644 45706 45787 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4771 4777 4819 4855 4909 4960 4966 5068 5182 5200 5224 5323 5395 5425 5677 5809 5875 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15186 15249 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19147 19177 19183 19195 19234 19333 19357 19411 19477 19678 19744 19771 19861 19900 21346 21421 24142 24979 25423 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34732 36588 36657 36856 37606 38197 38833 39331 39715 39829 40024 44842 46855 TCL: Reassign waters to push at step: 96100 PRESSURE: 347100 -140.739 15.9169 -189.627 191.94 -156.328 -370.94 -377.687 -33.4303 -175.251 GPRESSURE: 347100 -125.357 -5.4038 -83.7365 201.582 -212.15 -264.524 -447.816 -41.3907 -68.3758 PRESSAVG: 347100 21.9554 -115.501 14.576 -56.7366 -8.18308 -111.881 -145.014 103.63 49.659 GPRESSAVG: 347100 34.6984 -121.553 20.7449 -46.3004 -7.9734 -104.958 -152.881 91.5983 38.5978 ENERGY: 347100 2744.4668 11912.0986 6282.5532 257.3276 -121813.3963 1671.7160 728.8731 0.0000 31048.1483 -67168.2127 302.3422 -66955.4374 -66948.2401 300.5530 -157.4392 -135.2943 460559.8305 21.1438 21.7743 PRESSURE: 347150 -198.565 -111.417 -285.663 161.851 -318.026 138.785 -294.915 364.059 33.8279 GPRESSURE: 347150 -264.114 -68.4148 -258.703 263.787 -300.403 65.0153 -247.976 361.525 161.631 PRESSAVG: 347150 -0.975619 -76.8459 -73.5716 197.754 -28.6759 -213.274 -158.342 98.746 58.6632 GPRESSAVG: 347150 -7.38423 -75.4181 -82.9458 191.172 -38.6123 -207.141 -157.606 116.192 70.9574 ENERGY: 347150 2716.0404 11962.8502 6394.5699 253.9204 -122020.6601 1714.1187 748.1965 0.0000 30785.9852 -67444.9788 299.7893 -67232.9422 -67223.6218 300.0932 -160.9210 -134.2953 459902.8601 9.6705 8.3203 TCL: membrane dimensions at step 96200: {16.2109227613 -15.1044724579} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4660 4693 4768 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5785 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10140 10161 10200 10242 10245 10389 10413 10431 10479 10608 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15780 15804 15828 15882 16086 16215 18949 18952 18979 18991 19015 19126 19132 19270 19390 19711 20071 20485 20818 21124 23800 25804 25852 25921 26512 26899 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4771 4777 4819 4855 4909 4960 4966 5068 5182 5197 5200 5323 5425 5584 5677 5809 5875 9855 9906 10188 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15186 15249 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 16104 19021 19030 19048 19060 19147 19177 19183 19195 19234 19333 19357 19411 19678 19744 19771 19861 19900 21346 21421 24142 24979 25423 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 37606 38197 38833 39331 39715 39829 40021 40024 44842 TCL: Reassign waters to push at step: 96200 PRESSURE: 347200 -57.8888 -265.696 68.1883 56.3141 -235.975 118.633 273.433 47.5467 202.016 GPRESSURE: 347200 -94.6465 -197.428 127.296 125.078 -200.986 24.1972 391.109 -18.4087 251.776 PRESSAVG: 347200 6.72734 70.7533 -64.6451 368.173 -45.8705 -127.695 49.0661 -56.4114 60.8335 GPRESSAVG: 347200 4.58629 70.1629 -58.7096 385.755 -40.6585 -132.109 52.8886 -57.5774 47.3499 ENERGY: 347200 2728.5809 12083.8125 6307.7427 255.9991 -122143.9423 1766.0476 731.0513 0.0000 30767.9359 -67502.7722 299.6136 -67289.9432 -67285.9558 299.8980 -30.6161 -14.6187 459698.4903 7.2301 3.7592 PRESSURE: 347250 -149.579 258.593 258.182 210.014 -318.167 244.379 350.486 -213.078 94.0015 GPRESSURE: 347250 -305.457 193.515 134.416 -6.23781 -284.423 90.4686 371.728 -55.1983 323.845 PRESSAVG: 347250 70.5284 -113.163 118.288 58.1647 73.3121 -126.545 292.667 -371.786 47.7169 GPRESSAVG: 347250 68.4547 -98.4306 119.338 43.9382 75.3176 -135.95 288.593 -371.539 54.3287 ENERGY: 347250 2748.7363 11839.7429 6291.0084 251.0001 -121975.8877 1878.6185 699.5950 0.0000 30678.8829 -67588.3038 298.7464 -67376.4418 -67367.0083 298.8606 -124.5813 -88.6784 459893.9349 63.8525 66.0337 TCL: membrane dimensions at step 96300: {16.1780672393 -15.1164643083} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4660 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10077 10161 10200 10242 10245 10275 10389 10413 10431 10479 10608 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15804 15828 15882 16086 16215 18952 18979 18991 19015 19126 19132 19270 19390 19711 20071 20485 20818 21124 23800 25804 25852 25921 26512 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 45787 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4771 4777 4819 4855 4909 4960 4966 5068 5182 5197 5200 5323 5677 5809 5875 9855 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15186 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 16083 16104 19030 19048 19060 19123 19147 19177 19183 19195 19234 19333 19357 19411 19678 19744 19771 19861 19900 21346 21421 24142 24979 25423 26110 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 37606 38197 38833 39331 39715 40021 40024 44842 TCL: Reassign waters to push at step: 96300 PRESSURE: 347300 254.879 -2.75938 -15.3086 -324.816 133.027 317.778 -110.217 -139.446 538.721 GPRESSURE: 347300 381.18 -86.2625 89.3829 -356.041 93.8233 268.616 -131.11 24.6339 440.958 PRESSAVG: 347300 16.206 43.9374 90.9811 -150.616 -72.1153 343.024 65.2771 -192.423 68.7596 GPRESSAVG: 347300 19.3212 32.3909 91.7609 -147.27 -74.4644 352.553 57.7292 -197.48 57.3125 ENERGY: 347300 2742.8871 12005.1960 6295.3306 253.4960 -122119.4080 1997.3643 714.8520 0.0000 30473.5691 -67636.7129 296.7471 -67421.1774 -67426.7964 298.5993 308.8755 305.3206 459479.0869 4.2834 0.7231 PRESSURE: 347350 -362.478 209.62 -127.51 -81.2673 -502.03 229.007 -134.002 -48.0121 451.479 GPRESSURE: 347350 -432.402 327.769 -120.46 -112.412 -419.112 248.189 -173.107 -260.48 485.515 PRESSAVG: 347350 -6.616 150.172 28.8265 -184.272 34.7812 329.479 -36.3384 -31.7561 -40.1256 GPRESSAVG: 347350 -7.51732 150.037 29.1148 -179.753 34.0284 325.25 -39.3691 -40.2295 -41.2964 ENERGY: 347350 2820.0401 11989.7753 6297.4291 235.8084 -122459.0654 1902.8927 728.3532 0.0000 30902.3805 -67582.3862 300.9228 -67367.9235 -67372.1081 299.2838 -137.6763 -121.9996 459382.8179 -3.9868 -4.9284 LDB: TIME 2724.54 LOAD: AVG 2.59798 MAX 2.71734 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.690614 LDB: TIME 2724.54 LOAD: AVG 2.59798 MAX 2.64985 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.690614 TCL: membrane dimensions at step 96400: {16.1768524301 -15.1727568492} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4693 4768 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 9852 9918 10047 10062 10077 10161 10200 10242 10245 10326 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15060 15120 15132 15165 15225 15267 15300 15324 15441 15582 15633 15768 15804 15828 15882 16086 16215 18952 18979 18991 19015 19126 19132 19270 19390 19711 20071 20485 20818 23800 25804 25852 25921 26512 26899 27439 28984 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4552 4585 4603 4651 4654 4681 4702 4738 4741 4777 4819 4855 4909 4960 4966 5068 5182 5197 5200 5224 5323 5677 5809 5875 9855 9861 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15003 15186 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15669 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19123 19147 19183 19195 19234 19333 19357 19411 19477 19678 19744 19771 19861 19900 20989 21346 21421 24142 24403 24979 25330 25423 26110 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39715 39829 40021 40024 44842 46855 TCL: Reassign waters to push at step: 96400 PRESSURE: 347400 839.737 -86.3769 -177.725 30.9869 216.688 -57.1344 -462.556 -16.6373 -481.158 GPRESSURE: 347400 811.497 -191.363 -89.8806 50.4543 283.962 73.1224 -526.955 -46.4873 -482.157 PRESSAVG: 347400 19.8173 108.4 43.8824 65.1939 59.8706 287.873 -83.0651 175.903 -35.7723 GPRESSAVG: 347400 -0.530684 107.955 35.5901 65.3224 68.4755 298.015 -71.7652 184.104 -25.9609 ENERGY: 347400 2809.7111 11941.9841 6331.5410 244.7373 -122352.0541 1970.3815 728.4967 0.0000 30801.6944 -67523.5080 299.9423 -67313.5557 -67298.2933 300.6042 191.7555 204.4337 459027.7557 14.6385 13.9946 PRESSURE: 347450 283.634 61.544 330.652 353.491 469.956 -177.257 -51.4983 88.1559 -81.1896 GPRESSURE: 347450 464.358 83.3854 239.21 337.978 440.822 -213.182 -68.7886 124.046 -174.368 PRESSAVG: 347450 6.64223 -169.817 260.476 37.5896 154.895 29.639 -114.857 159.245 -32.2911 GPRESSAVG: 347450 15.9574 -175.025 260.848 35.5707 151.183 24.1245 -112.564 146.25 -43.3553 ENERGY: 347450 2732.7909 11976.5273 6350.5580 246.6333 -122242.8122 1898.7669 697.5021 0.0000 30812.8968 -67527.1369 300.0514 -67311.8228 -67316.8802 300.2355 224.1334 243.6042 459469.1070 43.0821 41.2616 TCL: membrane dimensions at step 96500: {16.1827119749 -15.1681576289} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9918 10047 10062 10077 10161 10200 10236 10242 10245 10275 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15804 15828 15882 16086 16215 18952 18979 19015 19126 19132 19270 19390 19711 20071 20485 20818 21124 23800 24829 25804 25852 25921 26899 27439 28984 30702 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4789 4819 4855 4909 4960 4966 5068 5182 5197 5200 5224 5323 5677 5809 5875 9855 9861 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10818 10821 10977 11004 14886 14913 14949 14955 15003 15186 15249 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19147 19183 19195 19234 19333 19411 19477 19678 19744 19771 19861 19900 20989 21346 21421 24142 24250 24403 24979 25423 26110 26293 26497 26746 27346 28240 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39715 39829 40021 40024 44842 46855 TCL: Reassign waters to push at step: 96500 PRESSURE: 347500 79.7242 24.9794 234.138 139.838 10.0577 -660.544 89.7076 -514.518 -106.57 GPRESSURE: 347500 83.2483 114.15 171.253 155.871 42.0964 -653.523 -102.975 -408.596 -53.6598 PRESSAVG: 347500 -34.3475 -66.1215 161.925 145.796 -27.226 -326.446 -117.144 -57.1745 82.8085 GPRESSAVG: 347500 -26.4497 -57.1224 166.246 149.339 -33.1741 -325.561 -130.059 -57.9864 90.2338 TIMING: 347500 CPU: 2718.43, 0.028038/step Wall: 2718.43, 0.028038/step, 1.2033 hours remaining, 87747 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 347500 2771.0666 12062.4800 6325.4791 241.3604 -122129.9882 1829.4458 722.6635 0.0000 30702.0348 -67475.4581 298.9718 -67258.9964 -67268.6219 299.8345 -5.5959 23.8950 459685.9445 7.0783 10.2034 PRESSURE: 347550 -541.483 23.609 -280.841 37.5778 256.677 -227.608 -267.403 -206.82 103.498 GPRESSURE: 347550 -587.872 110.993 -362.156 -76.784 231.441 -234.139 -141.532 -296.881 276.98 PRESSAVG: 347550 26.0649 38.0608 100.383 69.4425 35.8777 -127.259 70.413 -129.006 36.7314 GPRESSAVG: 347550 24.6485 50.9911 91.8274 62.895 39.8208 -123.312 77.426 -130.39 32.9585 ENERGY: 347550 2765.2036 12125.4477 6340.0082 250.6923 -122118.9841 1833.3601 706.4415 0.0000 30678.4904 -67419.3402 298.7425 -67203.9642 -67208.1112 300.2804 -60.4359 -26.4834 460141.1863 32.8913 32.4759 TCL: membrane dimensions at step 96600: {16.1590993894 -15.1247046867} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5785 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10140 10161 10200 10242 10245 10389 10413 10431 10479 10575 10608 10671 10779 10797 11181 14871 14874 14880 14889 14925 14928 14967 15054 15060 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15804 15828 15882 16086 16215 18952 18979 18991 19015 19126 19132 19270 19390 19528 19711 20071 20485 20818 21124 23800 24829 25804 25852 25921 27439 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4738 4741 4777 4819 4855 4909 4960 4966 5068 5182 5197 5200 5221 5224 5323 5677 5809 5875 9855 9861 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 14955 15003 15102 15186 15249 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15825 15909 15984 16068 16074 16077 16083 16104 19030 19048 19060 19123 19147 19183 19195 19234 19333 19357 19411 19477 19678 19744 19771 19861 19900 21346 21421 24142 24403 24979 25423 26110 26293 26497 26746 27346 28240 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39715 39829 40021 40024 44842 TCL: Reassign waters to push at step: 96600 PRESSURE: 347600 -176.749 -221.672 23.6129 -147.367 410.148 -93.7733 -110.945 -88.1515 101.901 GPRESSURE: 347600 -142.453 -221.197 65.8037 -280.641 476.693 -2.64511 -29.206 -83.3922 126.71 PRESSAVG: 347600 -3.01422 -16.8715 18.4906 10.7519 -75.0958 -74.9785 -94.4464 -51.1277 -98.6083 GPRESSAVG: 347600 -9.94369 -28.765 17.4604 12.7995 -73.3201 -82.0787 -86.9177 -44.8279 -86.562 ENERGY: 347600 2759.1446 11906.1715 6355.0368 256.5478 -122226.5013 1900.9947 709.8785 0.0000 30823.4999 -67515.2276 300.1546 -67298.6684 -67308.3535 300.0853 111.7670 153.6500 460038.5829 -58.9061 -56.6086 PRESSURE: 347650 -124.974 280.308 426.577 229.755 168.69 -37.7004 78.6629 -88.5167 275.275 GPRESSURE: 347650 -31.5008 198.103 479.479 254.254 197.425 -9.55375 184.956 70.3021 202.04 PRESSAVG: 347650 81.4877 -34.181 341.98 -33.1276 38.7395 -151.005 56.0532 -188.61 46.6321 GPRESSAVG: 347650 88.1657 -38.4763 346.893 -27.0671 37.0397 -153.692 47.8022 -189.843 38.8659 ENERGY: 347650 2769.2531 11980.1220 6340.1309 268.6248 -121947.1925 1758.5349 718.3333 0.0000 30706.9483 -67405.2454 299.0197 -67187.3126 -67200.1125 299.4884 106.3306 122.6545 459997.2880 55.6198 54.6904 TCL: membrane dimensions at step 96700: {16.1399982903 -15.0785998124} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 6031 9852 9918 10047 10062 10077 10161 10200 10224 10242 10245 10275 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15804 15828 15882 16086 16215 18952 18979 19015 19126 19270 19390 19528 19711 20071 20485 20818 21124 23452 23800 25804 25852 25921 26899 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4552 4585 4603 4651 4654 4681 4702 4741 4777 4819 4855 4909 4960 4966 5068 5182 5197 5200 5221 5224 5323 5395 5677 5809 5875 9855 9861 9906 9939 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15102 15186 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15825 15909 15984 16068 16074 16077 16083 16104 19030 19048 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19861 19900 21346 21421 24142 24979 25330 25423 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39715 39829 40021 40024 44842 TCL: Reassign waters to push at step: 96700 PRESSURE: 347700 44.1745 94.0682 -144.002 268.269 -159.633 443.926 -124.8 396.493 -205.723 GPRESSURE: 347700 29.1213 116.097 -23.5236 220.947 -139.919 465.97 -131.639 303.385 -86.6325 PRESSAVG: 347700 -20.0722 -21.7467 213.811 19.688 22.6146 122.628 33.1598 106.054 -40.8466 GPRESSAVG: 347700 -29.112 -12.5309 204.417 16.3061 28.2827 126.607 42.4386 94.3533 -38.8825 ENERGY: 347700 2751.5874 11975.7463 6384.2868 256.0185 -121964.5875 1817.6916 721.6191 0.0000 30599.2298 -67458.4081 297.9707 -67245.3892 -67235.0222 299.5872 -107.0605 -65.8100 459988.1136 -12.7681 -13.2373 PRESSURE: 347750 -105.712 157.773 -410.293 430.947 0.610671 204.429 -189.296 5.43897 -340.013 GPRESSURE: 347750 -23.8878 6.72024 -435.809 450.503 -67.8171 197.043 -23.394 60.5006 -341.738 PRESSAVG: 347750 76.6473 153.27 -34.0699 384.776 -18.73 -106.83 76.8829 -186.297 -21.041 GPRESSAVG: 347750 86.9689 140.537 -20.9456 388.197 -24.2012 -111.948 68.7469 -176.843 -22.2286 ENERGY: 347750 2788.2723 11859.8896 6325.6615 244.4447 -122046.5251 1882.2817 705.0153 0.0000 30758.2461 -67482.7140 299.5192 -67266.7721 -67269.3575 299.1722 -148.3716 -144.4811 460260.4484 12.2921 13.5130 TCL: membrane dimensions at step 96800: {16.08006908 -15.089410191} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5785 5800 5827 5836 5905 5968 9852 9858 9918 10047 10062 10077 10161 10200 10224 10242 10245 10275 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 14982 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15804 15828 15882 16086 16215 18952 18979 18991 19015 19126 19132 19270 19390 19528 19711 20071 20485 20818 21124 23452 23800 24829 25804 25852 25921 26899 28984 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4909 4960 4966 5068 5182 5197 5200 5224 5323 5395 5425 5434 5677 5809 5875 9855 9861 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15186 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19861 19900 20989 21346 21421 24142 24250 24979 25423 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39715 39829 40021 40024 44842 TCL: Reassign waters to push at step: 96800 PRESSURE: 347800 95.0368 212.963 -494.303 66.2744 -532.721 516.62 -135.377 120.644 333.341 GPRESSURE: 347800 89.1444 327.197 -480.664 -22.5595 -432.578 543.798 -126.269 68.7989 363.528 PRESSAVG: 347800 -3.97015 13.4753 -404.416 130.223 40.5361 235.296 -98.0852 -112.621 122.931 GPRESSAVG: 347800 -7.63235 19.1826 -401.937 127.61 36.7585 234.969 -98.253 -118.354 128.631 ENERGY: 347800 2792.5284 11979.3016 6302.5844 236.4783 -122102.4985 1710.9937 697.7286 0.0000 31019.1548 -67363.7286 302.0599 -67149.1806 -67150.9784 300.4122 -34.7812 6.6980 459909.9521 53.1655 52.5858 PRESSURE: 347850 345.446 453.281 -263.784 223.722 62.7916 -168.77 -239.432 -214.865 653.36 GPRESSURE: 347850 319.503 476.582 -378.599 249.1 158.154 -172.318 26.9437 -144.296 650.711 PRESSAVG: 347850 -22.2549 218.266 -269.557 -2.06751 44.4839 175.943 -101.219 -72.4671 1.65931 GPRESSAVG: 347850 -26.2526 198.787 -265.311 6.63423 55.3996 177.575 -95.5182 -74.5869 -1.05958 ENERGY: 347850 2692.3899 11718.9581 6297.0625 253.3390 -122133.7050 2054.2801 709.6224 0.0000 31018.3932 -67389.6598 302.0525 -67180.0274 -67160.0505 299.9898 353.8658 376.1226 460355.9468 7.9628 9.3625 TCL: membrane dimensions at step 96900: {16.0843339803 -15.0898372593} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5800 5827 5836 5905 5968 9852 9918 10047 10062 10077 10140 10161 10200 10224 10242 10245 10275 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15300 15324 15441 15582 15633 15804 15828 15882 16086 16215 18952 19015 19126 19132 19270 19390 19711 20071 20485 20818 21124 23452 23800 25804 25852 25921 26899 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4702 4741 4777 4819 4855 4909 4960 4966 5068 5182 5197 5200 5221 5224 5323 5425 5434 5677 5809 5875 9855 9861 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15102 15186 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 16083 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19900 21346 21421 24142 24979 26110 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39715 39829 40024 43252 44842 TCL: Reassign waters to push at step: 96900 PRESSURE: 347900 234.991 299.56 -361.505 331.164 547.545 84.7664 -281.988 265.607 590.887 GPRESSURE: 347900 378.607 226.181 -537.539 226.696 500.068 -76.6897 -312.11 394.895 600.196 PRESSAVG: 347900 25.7665 6.64558 -346.671 -80.0008 -45.693 -21.3914 -267.232 44.7457 -60.6067 GPRESSAVG: 347900 22.339 12.2443 -354.584 -79.6731 -48.6394 -18.2381 -272.184 45.2762 -59.409 ENERGY: 347900 2768.2265 11836.8371 6341.7606 265.5786 -122200.8364 1948.7529 728.7128 0.0000 30902.4767 -67408.4911 300.9237 -67194.6043 -67189.6831 299.7583 457.8078 492.9569 460455.0986 -26.8444 -28.5698 PRESSURE: 347950 173.521 83.775 98.3263 102.116 -128.617 -404.578 170.422 -283.543 -33.1156 GPRESSURE: 347950 159.026 61.6597 22.8105 96.6265 -65.3599 -481.09 255.128 -337.782 -58.5719 PRESSAVG: 347950 41.7731 37.9829 -51.9813 119.636 33.38 -101.693 0.403641 70.5122 -30.8971 GPRESSAVG: 347950 43.1066 31.4803 -63.5798 116.988 28.2611 -112.011 -0.454012 64.2504 -23.432 ENERGY: 347950 2792.2651 11949.4108 6356.4393 250.4592 -122471.6859 2035.2105 728.9697 0.0000 30851.0748 -67507.8566 300.4231 -67295.1567 -67283.4170 299.5112 3.9295 11.6980 460672.7157 14.7520 15.9786 TCL: membrane dimensions at step 97000: {16.0901551545 -15.1351149362} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10140 10161 10224 10242 10245 10275 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15291 15300 15324 15441 15582 15633 15804 15828 15882 16086 16215 18952 19015 19126 19132 19270 19390 19528 19711 20071 20485 20818 21124 23800 25804 25852 25921 26899 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4702 4741 4777 4819 4855 4909 4960 4966 5068 5182 5197 5200 5221 5224 5323 5425 5584 5677 5809 5875 9855 9861 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15102 15357 15396 15471 15486 15522 15549 15552 15564 15615 15825 15909 15984 16068 16074 16077 16083 19021 19030 19048 19060 19123 19147 19183 19195 19234 19333 19357 19411 19477 19678 19744 19771 19861 19900 20989 21346 21421 24142 24250 24979 25423 26110 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39532 39715 40021 40024 44842 TCL: Reassign waters to push at step: 97000 WRITING COORDINATES TO DCD FILE AT STEP 348000 WRITING COORDINATES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 348000 -87.6478 249.474 145.714 164.582 154.017 -253.004 94.8533 -360.326 -133.353 GPRESSURE: 348000 -95.2506 361.367 127.682 227.625 221.125 -115.226 169.592 -238.077 -107.411 PRESSAVG: 348000 73.0647 266.469 55.2686 211.529 6.31728 -200.807 112.025 -194.679 78.6575 GPRESSAVG: 348000 74.0653 281.294 67.8815 218.409 5.27633 -195.325 104.843 -187.891 79.3976 TIMING: 348000 CPU: 2732.37, 0.0278848/step Wall: 2732.37, 0.0278848/step, 1.19285 hours remaining, 87982 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 348000 2801.6805 11842.5118 6356.2460 238.1618 -121882.6824 1676.0892 711.0631 0.0000 30878.1931 -67378.7369 300.6872 -67166.5092 -67157.1799 299.2362 -22.3281 6.1547 460682.3724 52.6798 52.9131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 348000 PRESSURE: 348050 23.521 98.2672 -408.964 57.1253 138.624 -208.667 -306.193 -401.313 147.536 GPRESSURE: 348050 172.341 126.869 -361.767 23.4353 217.88 -253.688 -251.827 -475.388 -32.2652 PRESSAVG: 348050 -20.9116 252.615 31.9909 155.472 145.384 -60.5807 -5.34446 -241.174 75.1496 GPRESSAVG: 348050 -23.6416 260.229 26.961 147.3 143.422 -53.8649 -2.27612 -242.557 71.4581 ENERGY: 348050 2746.8136 12031.7351 6325.4305 252.0699 -121931.4404 1822.2569 726.9780 0.0000 30804.2287 -67221.9276 299.9670 -67007.3220 -67006.3830 299.4158 103.2270 119.3186 460108.8508 66.5408 63.7461 TCL: membrane dimensions at step 97100: {16.1065544278 -15.1673850234} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5737 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10242 10245 10275 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 15054 15120 15132 15165 15300 15324 15441 15582 15633 15804 15828 15882 16086 16215 18952 18979 19015 19126 19132 19270 19390 19528 19711 20485 20818 21124 23452 23800 25852 25921 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4702 4741 4777 4819 4855 4909 4960 4966 5068 5182 5197 5200 5221 5224 5323 5425 5584 5677 5809 5875 9855 9861 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10818 10821 10977 11004 14886 14913 14949 15102 15357 15396 15471 15486 15522 15549 15552 15615 15654 15669 15756 15825 15909 15984 16068 16074 16077 16083 19030 19048 19060 19123 19147 19183 19195 19234 19333 19357 19411 19678 19744 19771 19861 19900 20989 21346 21421 24142 24403 24979 26110 26293 26497 27346 28240 28519 30876 30882 32822 34732 36588 36657 36856 37606 38197 39331 39829 40021 40024 44842 TCL: Reassign waters to push at step: 97100 PRESSURE: 348100 -263.08 -219.441 -448.064 -87.0104 -315.151 159.747 -351.418 -42.8276 -203.911 GPRESSURE: 348100 -355.692 -209.083 -280.096 -47.7575 -333.393 201.918 -261.399 -84.6983 -30.5729 PRESSAVG: 348100 21.7988 86.4974 -290.832 122.307 -43.9477 -27.6602 -166.216 -225.189 31.5294 GPRESSAVG: 348100 11.4307 72.5878 -284.336 133.413 -36.4878 -21.3841 -166.921 -236.639 27.7166 ENERGY: 348100 2769.2911 12067.2550 6344.2260 253.3953 -122116.7953 1825.8292 733.5508 0.0000 30868.1133 -67255.1347 300.5891 -67039.4033 -67039.7069 300.1422 -260.7138 -239.8859 460205.9200 3.1268 0.8865 PRESSURE: 348150 121.305 383.128 -202.65 533.556 359.502 257.458 -350.876 161.879 1166.11 GPRESSURE: 348150 166.103 286.727 -116.591 457.506 386.667 241.588 -321.342 137.776 1142.38 PRESSAVG: 348150 29.1208 -31.5051 -311.95 124.554 22.186 215.621 -263.476 -1.93585 9.70654 GPRESSAVG: 348150 24.6194 -12.9686 -314.962 121.721 17.3159 209.749 -268.485 3.42637 11.4844 ENERGY: 348150 2759.1197 11983.4892 6394.0185 262.7702 -121996.4562 1845.6741 719.3691 0.0000 30768.9259 -67263.0895 299.6232 -67044.6350 -67053.4528 300.3030 548.9733 565.0501 459848.3228 20.3378 17.8066 TCL: membrane dimensions at step 97200: {16.1081731579 -15.2072556357} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5056 5086 5218 5284 5422 5611 5785 5800 5827 5836 5905 5968 6031 9858 9918 10047 10062 10077 10140 10161 10224 10242 10245 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15804 15828 15882 16086 16215 18952 18979 19015 19126 19270 19390 19528 19711 20071 20485 20818 21124 23452 23800 25852 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4819 4855 4909 4960 4966 5068 5182 5197 5221 5224 5323 5425 5584 5677 5809 5875 9855 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10818 10821 10977 11004 14886 14913 14949 15102 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15669 15756 15825 15909 15984 16068 16074 16077 16083 16104 19030 19048 19060 19123 19147 19183 19195 19234 19330 19333 19357 19411 19678 19744 19771 19861 19900 20989 21346 21421 24142 24979 26110 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39532 40024 44842 45253 TCL: Reassign waters to push at step: 97200 PRESSURE: 348200 -385.245 81.0966 112.333 -48.8023 304.17 -47.295 -278.046 28.7561 -157.856 GPRESSURE: 348200 -248.285 104.006 50.0673 -86.1154 249.455 -87.8451 -231.887 112.013 -152.398 PRESSAVG: 348200 -32.4967 143.461 19.0655 135.902 -2.48882 140.059 -310.336 172.08 -45.0329 GPRESSAVG: 348200 -28.4686 131.383 24.0076 136.844 2.5586 140.818 -304.757 183.319 -52.8398 ENERGY: 348200 2774.9150 12112.7516 6324.0387 259.4213 -122063.7055 1782.0416 725.7828 0.0000 30838.4846 -67246.2699 300.3005 -67030.2234 -67030.6134 300.2358 -79.6432 -50.4092 460151.8792 -26.6728 -26.2500 PRESSURE: 348250 355.086 333.332 56.3981 86.5141 -164.223 -45.6265 -157.998 -203.097 64.3228 GPRESSURE: 348250 223.849 343.032 96.1946 105.725 -78.0247 87.8038 -209.359 -223.701 188.523 PRESSAVG: 348250 1.14212 131.775 157.687 -61.1524 -47.1356 -56.4187 -168.96 -103.508 20.4595 GPRESSAVG: 348250 0.547793 130.323 162.519 -56.6915 -55.9036 -49.5784 -179.563 -104.994 23.1272 ENERGY: 348250 2742.7517 11995.7469 6349.5930 222.9328 -122205.2100 2008.0770 752.3483 0.0000 30923.7332 -67210.0272 301.1307 -66993.3447 -66994.8434 301.2291 85.0620 111.4492 460008.0446 -8.5113 -10.7429 TCL: membrane dimensions at step 97300: {16.1490860943 -15.20110283} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5800 5827 5836 5905 5968 6031 9852 9858 9918 10047 10062 10077 10161 10224 10242 10245 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15267 15291 15300 15324 15441 15582 15633 15804 15828 15882 16086 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25852 25921 26512 30867 30921 30945 32708 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4702 4741 4777 4855 4909 4960 4966 5068 5182 5221 5224 5323 5425 5569 5584 5632 5677 5809 9855 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10818 10821 10977 11004 14886 14913 14949 15102 15186 15288 15357 15396 15471 15486 15522 15549 15552 15564 15615 15711 15756 15825 15909 15984 16068 16074 16077 16083 16104 19030 19048 19060 19123 19147 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 19900 20989 21346 21421 24142 24979 26110 26293 26497 26746 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 39331 39532 39829 40021 40024 44842 45253 TCL: Reassign waters to push at step: 97300 PRESSURE: 348300 -68.2757 94.7703 -1.06736 -13.659 -635.716 89.961 116.579 -148.936 -263.583 GPRESSURE: 348300 -65.262 190.739 110.828 0.845178 -635.282 -6.9593 81.3982 -216.329 -157.456 PRESSAVG: 348300 7.61505 107.092 83.7769 -72.6411 1.89969 -105.379 28.3748 -319.728 2.72873 GPRESSAVG: 348300 -2.01493 123.636 80.0887 -76.326 11.8632 -111.605 32.0334 -314.142 3.22436 ENERGY: 348300 2727.5079 11988.4094 6373.7079 246.7708 -121793.2412 1471.0221 729.1445 0.0000 30933.4339 -67323.2447 301.2251 -67110.9943 -67096.5522 300.3587 -322.5248 -285.9997 460468.2035 4.0812 4.3576 PRESSURE: 348350 126.88 -1.82788 -211.521 227.22 -447.434 -185.233 -49.8236 -60.3531 -8.62019 GPRESSURE: 348350 210.141 -13.9326 -197.296 275.51 -536.3 -191.147 -7.87297 -211.06 107.196 PRESSAVG: 348350 -60.4066 68.3813 64.3615 119.295 37.7586 -95.8396 242.429 -192.527 -9.24654 GPRESSAVG: 348350 -46.4811 65.7057 61.6388 119.132 25.5605 -98.6532 248.185 -200.312 -11.1506 ENERGY: 348350 2769.3927 11978.7975 6405.0152 247.7703 -122060.4299 1854.2078 751.5199 0.0000 30704.6414 -67349.0850 298.9972 -67134.1781 -67134.9993 299.7022 -109.7248 -72.9875 460976.5530 -10.6315 -10.6904 TCL: membrane dimensions at step 97400: {16.1789482534 -15.230862617} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4693 4768 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5800 5827 5836 5905 5968 9852 9918 10047 10062 10077 10161 10224 10242 10245 10275 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14889 14925 14928 14967 15030 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15804 15828 15882 16086 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25852 25921 26899 30867 30921 30945 34717 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4591 4603 4651 4654 4681 4741 4777 4855 4909 4960 4966 5068 5182 5200 5212 5221 5224 5323 5425 5569 5677 5809 9855 9906 9909 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15186 15357 15396 15471 15486 15489 15522 15552 15564 15615 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19048 19060 19147 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 19900 21346 21421 24979 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34732 36588 36657 36856 37606 39331 39532 40021 40024 44842 45253 TCL: Reassign waters to push at step: 97400 PRESSURE: 348400 -146.419 -367.669 -82.7946 127.522 113.401 -93.7655 -83.708 427.253 -139.157 GPRESSURE: 348400 -50.8746 -281.309 -53.8325 51.4476 90.6229 101.292 -87.9575 257.724 -87.4527 PRESSAVG: 348400 8.42724 -297.357 -265.498 88.454 85.4666 -143.016 -151.623 182.188 -54.0441 GPRESSAVG: 348400 13.1859 -296.33 -272.19 81.3659 79.1165 -142.51 -150.198 180.556 -54.1749 ENERGY: 348400 2778.0822 11915.4564 6357.8491 260.5620 -122258.6437 2103.8551 725.5208 0.0000 30803.7516 -67313.5666 299.9623 -67099.0334 -67097.1533 299.8766 -57.3914 -15.9015 461421.0480 13.2832 12.7092 PRESSURE: 348450 95.2252 -108.907 446.152 217.377 119.507 -400.198 235.812 78.2732 -41.8404 GPRESSURE: 348450 -23.2764 -81.1062 494.246 242.902 312.122 -274.145 210.329 -8.13166 -15.428 PRESSAVG: 348450 21.9355 -301.281 170.479 166.692 -73.6576 -324.838 8.6475 188.474 -19.1621 GPRESSAVG: 348450 15.0446 -309.575 175.647 175.017 -64.6483 -323.72 1.21543 181.879 -16.7585 ENERGY: 348450 2724.8787 11909.5939 6382.7420 262.3941 -121808.7640 1689.4899 694.0648 0.0000 30797.4826 -67348.1180 299.9013 -67136.8008 -67123.0208 299.5227 57.6304 91.1391 461486.7214 -23.6281 -22.1207 TCL: membrane dimensions at step 97500: {16.1935256056 -15.2384991885} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 9852 9918 10062 10161 10224 10242 10245 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15030 15054 15120 15132 15165 15291 15300 15324 15441 15582 15633 15768 15804 15828 15882 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26899 30867 30921 30945 32708 34717 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4591 4603 4651 4654 4681 4741 4777 4819 4855 4909 4960 4966 5068 5182 5200 5221 5224 5323 5425 5569 5809 9855 9906 9909 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15186 15282 15288 15357 15396 15471 15486 15522 15549 15552 15564 15615 15756 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 19900 20989 21346 21421 24142 24250 24979 26110 26293 26497 26746 27346 28240 30876 30882 32822 34732 36588 36657 36856 37606 38197 39331 39532 40021 40024 43387 43678 44842 45253 TCL: Reassign waters to push at step: 97500 PRESSURE: 348500 474.184 277.375 20.3203 61.6052 -327.973 -58.9851 39.7239 -56.6899 -131.036 GPRESSURE: 348500 393.108 264.991 115.709 190.958 -184.673 -116.087 156.365 -77.6282 -55.1626 PRESSAVG: 348500 -35.6706 77.5261 260.923 124.965 31.6729 -176.93 123.399 49.4024 47.638 GPRESSAVG: 348500 -36.8498 82.3637 260.398 127.813 34.9604 -186.955 131.379 50.221 47.5625 TIMING: 348500 CPU: 2746.23, 0.0277195/step Wall: 2746.23, 0.0277195/step, 1.18193 hours remaining, 87720 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 348500 2768.1351 11923.2843 6389.9146 256.1983 -122000.8527 1777.9552 727.9575 0.0000 30788.4659 -67368.9417 299.8135 -67155.6599 -67149.4678 299.5849 5.0586 51.0905 460988.4771 14.5468 15.2244 PRESSURE: 348550 -333.888 283.187 -90.6845 163.729 -134.911 99.1258 -54.9466 -191.956 -597.908 GPRESSURE: 348550 -188.805 266.54 13.7132 98.9757 -171.94 162.396 -11.6073 -103.01 -601.593 PRESSAVG: 348550 0.579199 255.89 -52.1426 -16.7331 -59.0415 -160.505 -22.6868 -317.339 -25.1812 GPRESSAVG: 348550 2.93817 258.088 -54.1858 -25.2268 -62.1262 -152.083 -21.4558 -317.154 -27.9768 ENERGY: 348550 2786.1931 12027.9335 6328.7523 254.6252 -122144.3821 1825.2489 727.1911 0.0000 30865.6235 -67328.8144 300.5648 -67112.9997 -67115.8072 300.1151 -355.5690 -320.7795 461548.3516 -27.8812 -29.0550 TCL: membrane dimensions at step 97600: {16.1915446797 -15.241869155} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5533 5611 5800 5827 5836 5905 5968 9852 9918 10062 10077 10161 10224 10242 10245 10275 10389 10413 10431 10479 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15267 15300 15324 15441 15582 15633 15768 15804 15828 15882 16215 18952 18979 19126 19132 19270 19390 19528 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 28984 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4741 4777 4855 4909 4960 4966 5068 5182 5200 5221 5224 5323 5569 5677 5809 9855 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15186 15282 15288 15357 15396 15471 15486 15522 15549 15552 15564 15615 15756 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 19900 21346 21421 24142 24979 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34732 36588 36657 36856 37606 38197 39331 39532 40024 44842 TCL: Reassign waters to push at step: 97600 PRESSURE: 348600 -329.503 387.893 -6.17509 424.776 -166.435 -7.44187 122.484 -325.352 -97.6847 GPRESSURE: 348600 -400.104 291.088 -190.084 414.156 -59.0331 -138.285 -15.9299 -307.639 -60.6435 PRESSAVG: 348600 -27.5401 205.933 116.836 145.241 44.6937 80.5408 143.345 -222.395 83.0909 GPRESSAVG: 348600 -26.8959 202.741 121.476 154.849 43.4122 84.0398 145.902 -219.654 84.5835 ENERGY: 348600 2730.4190 12070.4309 6344.3409 253.1410 -122191.3008 2028.5639 722.9542 0.0000 30732.1696 -67309.2813 299.2653 -67091.1760 -67101.4078 300.4291 -197.8742 -173.2603 461228.4917 33.4148 33.6999 PRESSURE: 348650 408.975 -244.551 -115.269 -66.9874 380.292 -2.3129 5.70754 -64.0968 36.2657 GPRESSURE: 348650 439.499 -345.526 -287.152 91.4594 308.009 -78.2801 155.302 -80.1005 164.348 PRESSAVG: 348650 -44.192 15.4789 -175.167 139.505 -8.38403 88.1257 -44.6401 -144.686 -83.2701 GPRESSAVG: 348650 -41.4357 13.2065 -192.591 140.403 -14.0829 84.1042 -51.0456 -143.191 -85.5081 ENERGY: 348650 2718.4111 12065.1303 6302.4242 260.2300 -122276.4115 2139.1083 707.0239 0.0000 30806.7826 -67277.3010 299.9918 -67062.8362 -67057.3883 300.3097 275.1773 303.9521 460764.6267 -45.2820 -47.0089 TCL: membrane dimensions at step 97700: {16.1664199859 -15.233363299} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4660 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5737 5800 5827 5836 5905 5968 9852 9918 10062 10077 10161 10224 10242 10245 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15300 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 18991 19126 19132 19270 19390 19528 19711 20071 20398 20485 20545 20818 21124 23800 25804 25852 25921 26899 28984 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4576 4585 4603 4651 4654 4681 4702 4741 4777 4819 4855 4909 4948 4960 4966 5068 5200 5212 5221 5323 5425 5569 5677 5809 9855 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15186 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 19900 21346 21421 24142 24250 24979 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34732 36588 36657 36856 38197 39070 39331 39532 39829 40021 40024 44842 TCL: Reassign waters to push at step: 97700 PRESSURE: 348700 446.95 -172.511 -520.032 -118.986 294.892 -4.91761 -364.62 354.335 66.6253 GPRESSURE: 348700 352.768 -199.88 -377.1 -171.754 369.713 -150.819 -208.675 339.017 132.245 PRESSAVG: 348700 -15.3695 -99.1805 -116.588 17.6073 78.6646 -42.4047 2.04378 83.5859 3.96068 GPRESSAVG: 348700 -17.354 -103.414 -103.512 8.47268 81.8643 -38.5919 11.3643 78.362 4.52378 ENERGY: 348700 2775.8136 11929.3060 6347.7026 254.5431 -122318.2401 2125.0676 735.5921 0.0000 30862.9482 -67287.2669 300.5388 -67072.2341 -67067.6983 300.5146 269.4891 284.9087 460821.7258 22.4186 23.0114 PRESSURE: 348750 120.444 -260.614 -85.6079 -290.653 9.33134 -87.6845 -158.663 406.959 116.719 GPRESSURE: 348750 134.947 -208.586 -189.712 -337.762 93.116 -97.4226 -65.169 324.526 110.217 PRESSAVG: 348750 5.32405 -104.744 -168.485 -55.2536 32.0035 -280.848 -123.575 246.668 28.341 GPRESSAVG: 348750 6.04316 -96.0853 -176.342 -50.9206 46.0129 -290.49 -109.531 270.21 21.4129 ENERGY: 348750 2714.2138 12021.3835 6345.0976 257.9165 -121972.1441 1899.6141 696.8169 0.0000 30771.3771 -67265.7246 299.6471 -67050.6560 -67047.8562 299.8171 82.1647 112.7601 461842.5473 21.8895 24.4896 TCL: membrane dimensions at step 97800: {16.1946448462 -15.2274420502} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5737 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10224 10242 10245 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15300 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 19126 19132 19270 19390 19528 19711 20485 20818 21124 23452 23800 25804 25852 26512 26899 28984 30702 30867 30921 30945 32708 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4576 4585 4603 4651 4654 4681 4702 4741 4777 4819 4855 4909 4948 4960 4966 5068 5200 5221 5224 5323 5425 5569 5677 5809 9855 9861 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 15102 15186 15288 15357 15396 15471 15486 15489 15522 15549 15552 15615 15711 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19333 19411 19678 19744 19771 19861 19900 21346 21421 24142 24250 24979 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 38197 39331 39532 39829 40021 40024 43252 43387 44842 45253 TCL: Reassign waters to push at step: 97800 PRESSURE: 348800 6.87007 172.057 -73.9473 -155.767 -96.3696 -88.0501 -171.117 -178.385 334.56 GPRESSURE: 348800 55.9276 137.564 92.9694 -327.293 -35.0635 -230.954 -31.6018 -57.9266 312.22 PRESSAVG: 348800 -56.6981 19.0724 161.861 -180.159 33.4134 -73.02 68.4487 118.258 50.6709 GPRESSAVG: 348800 -60.9209 0.539597 158.778 -167.64 23.3203 -58.8141 54.4667 108.775 58.2839 ENERGY: 348800 2772.2315 12015.7474 6345.9944 263.7088 -122110.4629 1939.7977 715.5658 0.0000 30762.6355 -67294.7818 299.5619 -67076.4510 -67086.2722 300.4582 81.6868 111.0280 461476.6397 9.1287 6.8945 PRESSURE: 348850 -72.4727 195.664 -23.83 -127.629 -293.194 92.4173 -87.2757 -241.829 496.814 GPRESSURE: 348850 -11.5501 325.454 122.387 -225.946 -154.165 131.996 18.0109 -290.761 428.623 PRESSAVG: 348850 21.7612 85.4122 51.1123 -290.037 -135.357 43.3876 -53.7042 -190.211 147.805 GPRESSAVG: 348850 19.4329 100.686 65.5215 -301.577 -129.198 40.7153 -65.9675 -188.787 143.855 ENERGY: 348850 2687.0541 11989.3127 6277.9061 252.7228 -122021.9478 1875.8082 722.9054 0.0000 30884.8526 -67331.3859 300.7521 -67118.9511 -67107.0610 300.1375 43.7157 87.6359 461644.6938 11.4032 11.3634 TCL: membrane dimensions at step 97900: {16.1746869506 -15.2040500835} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4669 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5737 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10224 10242 10245 10275 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15120 15132 15165 15225 15267 15300 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20818 21124 23800 25804 25852 25921 26512 26899 28984 30702 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4591 4603 4651 4654 4681 4741 4777 4819 4855 4909 4948 4960 4966 5068 5200 5212 5221 5224 5323 5425 5569 5677 5809 9855 9906 9945 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15186 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15711 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19333 19411 19477 19537 19678 19744 19771 19861 19900 21346 21421 24142 24979 26110 26293 26497 26746 27346 27514 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39532 39829 40021 40024 44842 45253 46855 TCL: Reassign waters to push at step: 97900 PRESSURE: 348900 30.1154 -128.715 259.448 -20.0343 -289.743 108.339 185.083 -427.885 676.763 GPRESSURE: 348900 53.519 -147.78 60.6512 52.9725 -224.719 179.979 215.674 -472.198 628.131 PRESSAVG: 348900 67.7887 -81.5855 244.728 -153.254 -0.09525 82.6818 198.243 -400.925 -0.159997 GPRESSAVG: 348900 72.2887 -86.1499 242.204 -135.686 -2.88666 74.5505 194.611 -400.417 -2.31396 ENERGY: 348900 2734.7850 11998.9399 6299.9722 244.1709 -122069.1923 1890.9451 741.3798 0.0000 30824.7706 -67334.2288 300.1670 -67120.1129 -67114.5094 299.5367 139.0450 152.3105 460041.6133 22.5111 22.3627 PRESSURE: 348950 -562.985 162.536 -203.372 560.578 373.899 479.328 -250.515 29.974 -120.54 GPRESSURE: 348950 -528.981 125.876 -231.702 453.958 251.247 448.475 -273.765 148.027 31.3779 PRESSAVG: 348950 6.54844 -7.26306 26.6976 304.471 55.2462 457.088 -38.8397 -87.8138 32.909 GPRESSAVG: 348950 10.9623 -3.20387 21.4707 297.512 54.4782 465.076 -44.2855 -97.1867 30.727 ENERGY: 348950 2813.1686 11905.4014 6332.1671 262.7423 -121998.5887 1877.5360 740.0876 0.0000 30759.2704 -67308.2153 299.5292 -67092.8149 -67092.8411 299.4801 -103.2084 -82.1187 460579.3933 31.5679 32.0558 TCL: membrane dimensions at step 98000: {16.1705274907 -15.2086767272} TCL: Waters to push Up: 4435 4453 4540 4573 4633 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10224 10242 10245 10275 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15804 15828 15882 16086 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20398 20485 20818 21124 23800 25804 25852 25921 26512 26899 28984 30867 30921 30945 32792 34744 36558 36642 36669 36720 39217 40930 44611 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4591 4603 4651 4654 4681 4702 4741 4777 4819 4855 4909 4948 4960 4966 5068 5182 5200 5212 5221 5224 5323 5425 5569 5677 5809 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 14955 15186 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19333 19411 19678 19744 19861 21346 21421 24142 24979 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39532 39829 39946 40021 40024 44842 45253 46855 TCL: Reassign waters to push at step: 98000 PRESSURE: 349000 -37.1189 -147.447 -495.044 207.015 279.067 203.469 -409.18 -25.4995 -660.712 GPRESSURE: 349000 -23.413 -85.2522 -574.864 200.995 267.459 112.316 -301.422 -173.615 -635.07 PRESSAVG: 349000 -59.9708 -45.0421 -318.376 320.316 111.44 283.863 -281.827 -61.964 -16.4653 GPRESSAVG: 349000 -57.5945 -48.856 -324.814 324.828 98.6832 276.4 -275.214 -56.5315 -12.3124 TIMING: 349000 CPU: 2760.13, 0.0278122/step Wall: 2760.13, 0.0278122/step, 1.18202 hours remaining, 87875 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 349000 2746.6850 11955.8719 6318.9388 260.9604 -122009.5152 1893.7085 704.8519 0.0000 30826.7397 -67301.7588 300.1862 -67085.4648 -67087.8123 300.2759 -139.5877 -130.3415 460350.5653 11.6681 9.5921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 349000 WRITING COORDINATES TO DCD FILE AT STEP 349000 WRITING COORDINATES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 349050 137.585 -349.765 -187.714 -65.0845 -148.624 -70.6152 -7.19689 -40.5146 -4.58206 GPRESSURE: 349050 88.6989 -316.615 -89.681 109.25 -64.207 -153.052 28.1407 119.058 13.595 PRESSAVG: 349050 65.8316 -43.1016 -396.884 246.465 25.9012 32.9741 -241.418 -9.14727 -2.02468 GPRESSAVG: 349050 59.1332 -36.1531 -387.565 242.59 33.9027 35.8923 -230.338 -4.07191 -3.87784 ENERGY: 349050 2756.3666 12074.5276 6282.1557 270.1079 -122043.7112 2044.0079 717.0880 0.0000 30671.3237 -67228.1337 298.6728 -67013.3276 -67009.5252 300.4263 -5.2072 12.6956 459938.9931 29.9027 29.7194 TCL: membrane dimensions at step 98100: {16.1470759698 -15.199438628} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5800 5827 5836 5905 5968 9852 9918 10062 10077 10161 10224 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10719 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15804 15828 15882 16086 16215 18979 19126 19132 19270 19390 19528 19711 20071 20398 20485 20818 21124 23800 25804 25852 25921 26512 26899 28984 30867 30921 30945 32708 34744 36558 36642 36669 36720 39217 40930 43003 44611 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4576 4585 4591 4603 4651 4654 4681 4702 4741 4777 4819 4855 4909 4948 4960 4966 5068 5182 5200 5221 5224 5323 5425 5569 5677 5809 9855 9906 10188 10215 10287 10341 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15186 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 19900 21346 21421 24142 24979 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39532 39946 40021 40024 44842 45253 TCL: Reassign waters to push at step: 98100 PRESSURE: 349100 420.96 -1.97485 35.2796 -36.5144 -87.8273 -44.1369 -73.9969 56.4227 198.22 GPRESSURE: 349100 390.518 -81.5302 5.70159 38.7794 -99.1027 -89.1737 -144.445 -78.4525 294.578 PRESSAVG: 349100 -31.8732 -202.552 -160.383 -59.9313 -23.772 -124.404 -124.711 -26.7628 86.4857 GPRESSAVG: 349100 -29.1005 -207.507 -170.988 -66.3819 -26.4026 -124.427 -123.253 -33.2906 83.6863 ENERGY: 349100 2722.8870 12130.9699 6319.9271 263.1720 -122122.0307 2031.6166 732.2478 0.0000 30805.7648 -67115.4456 299.9819 -66895.1474 -66912.6768 301.1810 177.1177 195.3310 460598.2536 10.2802 9.3944 PRESSURE: 349150 -220.01 112.836 260.693 75.7263 81.6007 -311.287 -17.1992 -100.112 -58.963 GPRESSURE: 349150 -87.8404 134.586 303.905 53.7068 63.0405 -257.647 144.083 -140.443 -133.221 PRESSAVG: 349150 118.038 -18.7302 201.507 -72.498 -9.68623 -328.571 -44.8966 -89.3829 75.4955 GPRESSAVG: 349150 115.387 -22.7075 202.699 -82.3903 -10.8801 -328.544 -47.9152 -92.3792 74.8317 ENERGY: 349150 2754.5750 12021.0664 6325.0652 243.1210 -122045.3355 1882.4596 705.8168 0.0000 30842.7936 -67270.4380 300.3425 -67060.3723 -67040.1906 300.4871 -65.7907 -52.6736 460617.1570 61.2824 59.7794 TCL: membrane dimensions at step 98200: {16.1416413332 -15.2255432955} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4669 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5800 5827 5905 5968 9852 9882 9918 10062 10077 10161 10224 10242 10245 10275 10332 10413 10431 10479 10608 10671 10719 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15300 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 18991 19126 19132 19270 19390 19528 19711 20071 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 26512 26899 27439 27976 28984 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4576 4585 4591 4603 4651 4654 4681 4741 4777 4819 4855 4909 4948 4960 4966 5068 5182 5221 5224 5323 5425 5569 5677 5809 9855 9906 10188 10215 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 14955 15186 15288 15357 15396 15420 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19030 19048 19060 19147 19177 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 19900 21346 21421 24142 24979 26110 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 37606 39331 39532 39946 40021 40024 43252 44842 45253 TCL: Reassign waters to push at step: 98200 PRESSURE: 349200 391.774 -175.549 418.227 -154.839 -427.65 366.256 201.438 85.2945 208.021 GPRESSURE: 349200 435.1 -146.357 487.501 -195.446 -332.958 350.592 258.519 28.104 119.299 PRESSAVG: 349200 -0.0653253 -57.7093 209.272 -49.6556 -78.8806 -10.3059 -27.8611 -88.7919 81.761 GPRESSAVG: 349200 1.55792 -44.1955 211.702 -40.3893 -68.9125 -7.52412 -23.9344 -98.5613 72.0575 ENERGY: 349200 2765.4196 11950.4505 6307.9377 257.0012 -122272.9685 2034.7452 708.1141 0.0000 30979.2022 -67270.0980 301.6708 -67051.6373 -67065.7876 300.2913 57.3817 73.8137 460944.5570 0.9384 1.5676 PRESSURE: 349250 -748.009 154.266 257.689 104.025 113.588 642.723 -9.0615 403.494 -451.195 GPRESSURE: 349250 -670.846 112.506 286.375 59.7985 103.526 512.598 -176.836 275.306 -338.584 PRESSAVG: 349250 15.6496 -66.0175 399.404 -88.5879 -2.3235 451.328 162.849 167.579 32.6967 GPRESSAVG: 349250 23.2871 -72.8686 398.093 -85.0796 -4.93116 442.386 151.567 175.266 31.721 ENERGY: 349250 2712.3761 12005.9717 6357.2567 255.4798 -122077.6143 1831.8254 741.1891 0.0000 30716.6163 -67456.8993 299.1138 -67242.0984 -67243.6726 299.5226 -361.8719 -301.9681 460502.9325 15.3410 16.6923 TCL: membrane dimensions at step 98300: {16.1781691493 -15.1890283546} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5827 5836 5905 5968 9852 9918 10062 10077 10140 10161 10224 10242 10245 10413 10431 10479 10575 10608 10671 10719 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15300 15324 15441 15582 15633 15768 15804 15828 15882 16086 16215 18952 18979 18991 19126 19132 19270 19390 19528 19711 20398 20485 20818 21124 23452 23800 25804 25852 25921 26512 26899 27439 28984 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4576 4585 4591 4603 4651 4654 4681 4741 4771 4777 4819 4855 4909 4948 4960 4966 5068 5182 5200 5221 5224 5323 5425 5569 5677 5809 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15186 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19030 19048 19060 19123 19147 19177 19183 19195 19234 19246 19333 19411 19678 19744 19861 19900 21346 21421 24142 24979 25330 26110 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39532 39946 40021 40024 43252 45253 TCL: Reassign waters to push at step: 98300 PRESSURE: 349300 -63.07 -294.61 0.831198 -270.107 424.29 199.41 -199.832 274.341 160.688 GPRESSURE: 349300 -116.491 -344.224 -46.716 -164.779 520.884 194.133 99.1372 303.611 168.179 PRESSAVG: 349300 -31.5262 24.8089 -1.33482 -5.73779 28.2137 227.13 -252.963 138.64 56.0453 GPRESSAVG: 349300 -34.1739 22.3947 -2.91017 -13.145 27.2504 222.879 -243.423 141.747 61.698 ENERGY: 349300 2754.0734 12097.2350 6334.3763 260.9275 -122338.0245 1970.1894 716.6585 0.0000 30853.8781 -67350.6865 300.4504 -67134.6911 -67146.3185 299.4359 173.9692 190.8573 459847.3796 17.5776 18.2582 PRESSURE: 349350 -446.842 -444.834 -131.07 -497.073 68.6656 -151.929 -62.3664 59.7884 224.169 GPRESSURE: 349350 -337.652 -422.469 -142.676 -582.607 35.9609 -66.6173 -95.5725 190.396 223.475 PRESSAVG: 349350 -7.1895 -182.422 -41.0615 -163.953 134.405 -45.9519 -116.174 113.444 -46.3181 GPRESSAVG: 349350 -9.34696 -176.729 -34.8002 -165.481 133.313 -38.4814 -111.138 121.198 -39.4419 ENERGY: 349350 2752.8563 12018.3281 6314.8439 253.1922 -122036.8360 1860.3424 708.1456 0.0000 30765.9458 -67363.1818 299.5942 -67147.2185 -67152.5590 300.1718 -51.3357 -26.0720 459405.6845 26.9658 28.1745 TCL: membrane dimensions at step 98400: {16.128492612 -15.1727488609} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4669 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5533 5611 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10140 10161 10224 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10719 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15300 15324 15441 15582 15633 15768 15804 15828 15882 16215 18952 18979 18991 19126 19132 19270 19390 19528 19711 20485 20818 21124 23800 25804 25852 27439 27976 28984 30867 30921 30945 34744 36642 36669 36720 39217 40930 43003 44611 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4576 4585 4603 4651 4654 4681 4702 4741 4777 4819 4855 4897 4909 4960 4966 4996 5068 5182 5200 5221 5224 5323 5425 5569 5677 5809 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 14955 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19030 19048 19060 19123 19147 19177 19183 19195 19234 19246 19333 19411 19477 19678 19744 19771 19861 19876 19900 21346 21421 24142 24979 25423 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 39331 39532 40021 40024 43252 45253 TCL: Reassign waters to push at step: 98400 PRESSURE: 349400 -146.336 93.2512 -321.87 -80.3717 304.067 125.362 -67.0812 330.006 113.388 GPRESSURE: 349400 -64.1363 1.15079 -210.028 -27.2497 259.541 239.802 -56.5937 93.6145 153.241 PRESSAVG: 349400 45.0854 31.0858 -130.803 -87.72 -54.2589 -44.5452 -54.9489 123.202 -28.1908 GPRESSAVG: 349400 53.2854 25.4853 -127.746 -89.3824 -50.4977 -42.6677 -58.0922 109.673 -34.27 ENERGY: 349400 2826.5611 11967.7835 6316.2496 246.9855 -122282.5891 1917.1333 730.1689 0.0000 30956.9503 -67320.7569 301.4541 -67107.3980 -67102.5761 300.0650 90.3730 116.2151 460001.0072 -12.4548 -10.4941 PRESSURE: 349450 547.925 89.4973 -83.7123 -5.06997 31.3578 -335.318 133.387 -264.431 46.8452 GPRESSURE: 349450 469.194 234.947 -113.505 -10.6298 186.356 -223.157 263.133 -141.304 83.5947 PRESSAVG: 349450 -87.777 116.509 -8.19292 -7.87204 82.9985 -78.9577 288.73 16.7126 -13.474 GPRESSAVG: 349450 -93.5678 116.386 -9.24052 -11.7432 84.2248 -85.0344 293.151 30.1736 -4.24325 ENERGY: 349450 2780.1367 11968.3290 6333.5646 232.2591 -122127.6753 2027.0878 723.3383 0.0000 30851.6522 -67211.3076 300.4288 -66998.0774 -66992.9177 300.1827 208.7094 246.3816 460333.5388 -6.0842 -4.5288 TCL: membrane dimensions at step 98500: {16.119792552 -15.1722485546} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4669 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5800 5827 5836 5905 5968 9852 9918 10062 10077 10161 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 11181 14871 14874 14880 14925 14928 14967 15120 15132 15165 15225 15267 15300 15324 15441 15582 15633 15804 15828 15882 16215 16245 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20818 21124 23452 23800 25804 25852 25921 27439 27976 28984 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 44611 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4603 4651 4654 4681 4741 4771 4777 4819 4855 4909 4948 4960 4966 4996 5068 5182 5200 5221 5224 5323 5425 5569 5677 5809 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 14955 15186 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19021 19030 19048 19060 19123 19147 19177 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 19876 19900 21346 21421 24142 24250 24835 24979 25423 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39532 39946 40024 43252 43387 44842 45253 TCL: Reassign waters to push at step: 98500 PRESSURE: 349500 295.105 -233.105 144.903 -291.102 246.249 -0.309738 158.182 -87.7402 141.177 GPRESSURE: 349500 207.516 -182.53 36.4527 -355.486 319.039 106.598 88.1251 -74.5542 211.726 PRESSAVG: 349500 -8.33812 96.4314 123.621 42.2308 66.3164 -94.9013 213.61 -106.941 -11.565 GPRESSAVG: 349500 -11.6979 102.471 122.945 48.9766 70.8122 -90.7165 199.713 -112.323 -15.3433 TIMING: 349500 CPU: 2774.07, 0.0278802/step Wall: 2774.07, 0.0278802/step, 1.18104 hours remaining, 87750 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 349500 2751.1385 11966.6256 6318.1674 253.9934 -122274.9650 2043.9302 717.7486 0.0000 30932.3285 -67291.0329 301.2144 -67076.9626 -67072.2684 300.1496 227.5105 246.0939 459177.2739 15.4711 14.5904 PRESSURE: 349550 -254.099 -101.687 206.877 -283.851 -244.331 353.372 -65.1251 138.545 -383.049 GPRESSURE: 349550 -196.419 -234.931 383.88 -315.944 -180.992 343.819 84.4088 105.083 -440.917 PRESSAVG: 349550 -5.68524 4.5695 218.857 -113.224 19.1997 54.6505 110.711 -84.5956 -42.3694 GPRESSAVG: 349550 -1.07688 -7.20789 223.728 -127.27 25.8493 58.3313 119.118 -83.454 -53.5522 ENERGY: 349550 2789.8177 12099.1931 6347.7317 249.2961 -122226.9716 1936.3763 721.8468 0.0000 30768.5157 -67314.1941 299.6192 -67100.4726 -67093.1980 300.5639 -293.8263 -272.7759 460205.8627 -9.6183 -9.5933 TCL: membrane dimensions at step 98600: {16.088431462 -15.1669851126} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5800 5827 5836 5905 5968 9852 9918 10062 10077 10161 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15120 15132 15165 15225 15300 15324 15441 15582 15633 15804 15828 15882 16086 16215 18952 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27439 28984 30867 30921 30945 32708 34744 36558 36669 36720 39217 40930 43003 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4702 4741 4777 4819 4855 4909 4948 4960 4966 5068 5182 5200 5212 5221 5224 5323 5425 5569 5677 5809 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 14955 15186 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19030 19048 19060 19123 19147 19177 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 21346 21421 24142 24979 25423 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 39331 39532 40024 43252 43387 44842 45253 TCL: Reassign waters to push at step: 98600 PRESSURE: 349600 -67.9804 352.431 678.713 164.609 296.64 245.652 403.979 -107.598 39.2358 GPRESSURE: 349600 -24.5498 383.982 566.167 328.737 313.159 265.801 285.714 -205.724 33.7862 PRESSAVG: 349600 -86.3288 76.0173 119.149 -142.945 -9.58498 112.746 -202.898 -222.849 88.1836 GPRESSAVG: 349600 -84.0617 78.3007 121.8 -134.025 -25.3761 108.38 -209.3 -225.334 96.6239 ENERGY: 349600 2760.8631 11986.9011 6319.9387 260.6620 -121954.3659 1821.5714 743.6217 0.0000 30619.0916 -67441.7163 298.1641 -67228.2314 -67222.1085 299.3215 89.2984 107.4653 460312.6870 -2.5767 -4.2713 PRESSURE: 349650 399.733 -70.0458 -8.94795 -208.343 287.233 148.932 115.397 93.7646 292.248 GPRESSURE: 349650 572.694 -55.3163 44.7178 -202.469 393.774 66.9325 36.8186 135.082 116.087 PRESSAVG: 349650 28.1655 165.644 99.2905 4.66551 -34.0476 177.62 0.519726 -54.2796 73.5194 GPRESSAVG: 349650 31.9758 168.707 90.448 0.345489 -29.5199 176.009 7.86092 -60.1797 65.6276 ENERGY: 349650 2856.0216 12008.0051 6306.9094 253.1473 -121955.3045 1722.4929 712.3794 0.0000 30601.5317 -67494.8172 297.9931 -67277.9153 -67285.9548 298.2748 326.4047 360.8515 459622.5894 22.5458 22.6945 TCL: membrane dimensions at step 98700: {16.0732052686 -15.2015564191} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4669 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15120 15132 15165 15225 15300 15324 15441 15582 15633 15804 15828 15882 16215 16245 18952 18979 19126 19132 19270 19390 19501 19528 19711 20071 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 27439 28984 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 43945 44611 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4948 4960 4966 5068 5182 5200 5221 5323 5425 5569 5584 5677 5809 9855 9906 10113 10188 10287 10350 10353 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19030 19048 19060 19147 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 21346 21421 24142 24979 25330 25423 26110 26293 26497 26746 27346 27514 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 38197 39331 39532 40024 43252 43387 44842 45253 46855 TCL: Reassign waters to push at step: 98700 PRESSURE: 349700 -611.593 8.68769 -427.315 169.709 -403.341 -246.54 -151.818 106.433 -12.4572 GPRESSURE: 349700 -614.114 183.244 -431.447 111.589 -314.793 -238.557 -55.8133 322.161 -59.5597 PRESSAVG: 349700 44.78 86.871 -115.85 59.0724 2.60506 -16.6773 154.464 121.115 0.0171335 GPRESSAVG: 349700 42.1605 81.6739 -107.703 55.0257 3.09798 -15.2604 165.207 127.942 1.52227 ENERGY: 349700 2818.5495 12067.7823 6268.5501 243.2100 -122032.8136 1720.2104 710.7056 0.0000 30663.5949 -67540.2109 298.5975 -67323.2949 -67331.8937 298.9222 -342.4638 -329.4890 460435.3676 15.8007 15.5936 PRESSURE: 349750 -378.497 -286.867 -252.712 -87.6552 118.464 -44.7942 -56.554 337.027 23.4372 GPRESSURE: 349750 -340.646 -327.403 -136.034 -12.958 93.4239 -181.563 34.5549 401.281 79.2459 PRESSAVG: 349750 -1.50728 -64.1052 -147.414 181.017 21.933 -193.507 106.064 250.646 -8.44641 GPRESSAVG: 349750 -0.929749 -57.3575 -149.063 194.203 15.6594 -185.017 110.827 246.257 -6.61297 ENERGY: 349750 2800.2477 11997.3275 6320.3823 223.9474 -122101.5256 1819.4925 702.9989 0.0000 30677.6226 -67559.5065 298.7341 -67347.2539 -67337.7769 298.9851 -78.8652 -55.9920 460627.0267 3.9931 2.7056 TCL: membrane dimensions at step 98800: {16.0683264414 -15.1757079893} TCL: Waters to push Up: 4435 4453 4540 4564 4594 4693 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15267 15291 15300 15324 15441 15582 15633 15828 15882 16215 16245 18952 19126 19132 19270 19390 19501 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27439 28984 30867 30945 34744 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4459 4585 4591 4603 4651 4654 4681 4702 4741 4777 4789 4819 4855 4909 4948 4960 4966 5068 5182 5200 5221 5224 5323 5425 5569 5584 5677 5809 5875 9855 9894 9906 9945 10113 10188 10287 10350 10353 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15756 15825 15909 15984 16068 16074 16077 16083 16104 19030 19048 19060 19147 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 19900 21346 21421 24142 24979 25330 25423 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 39331 39532 40024 43252 43387 44842 45253 46855 TCL: Reassign waters to push at step: 98800 PRESSURE: 349800 634.674 194.344 140.989 393.6 -314.032 510.803 157.629 279.373 260.77 GPRESSURE: 349800 588.034 289.276 232.465 231.794 -202.057 551.235 79.8055 217.087 288.233 PRESSAVG: 349800 50.0091 -65.3213 -133.741 104.577 99.5178 123.001 -66.3348 209.389 -39.9714 GPRESSAVG: 349800 47.3632 -70.8739 -132.815 92.8177 106.273 109.045 -77.5173 203.448 -43.6415 ENERGY: 349800 2766.2520 12011.0028 6280.7019 251.4822 -122139.9861 1980.8259 718.0541 0.0000 30597.5138 -67534.1533 297.9540 -67315.7015 -67329.8813 299.1381 193.8041 224.7368 460569.5023 36.5185 36.6648 PRESSURE: 349850 401.197 -94.9069 -229.258 131.384 -77.6098 103.835 -158.585 -334.722 143.693 GPRESSURE: 349850 449.83 -13.9569 -254.85 103.21 -112.268 124.538 -101.829 -256.525 160.338 PRESSAVG: 349850 52.1466 -72.5542 -131.573 167.15 -36.5795 556.639 -45.8834 148.346 -13.1197 GPRESSAVG: 349850 50.4752 -74.1689 -132.201 175.578 -42.2424 578.085 -44.1138 142.626 -13.0409 ENERGY: 349850 2771.1755 11935.4973 6296.6474 261.6579 -122311.3778 2017.9251 703.7703 0.0000 30759.9979 -67564.7065 299.5363 -67349.2705 -67353.0661 298.9384 155.7601 165.9668 460048.0784 0.8158 -1.6027 TCL: membrane dimensions at step 98900: {16.0458781058 -15.1469873347} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10224 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15120 15132 15165 15225 15267 15291 15300 15324 15441 15582 15633 15804 15828 15882 16215 16245 18949 18952 18979 18991 19126 19132 19270 19390 19501 19528 19711 20071 20398 20485 20545 20818 21124 23452 23800 24829 25804 25921 26899 27439 28984 30867 30921 30945 34744 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4603 4651 4654 4681 4702 4741 4777 4789 4819 4855 4909 4948 4960 4966 5068 5182 5200 5221 5224 5323 5425 5569 5584 5677 5809 5875 9855 9906 10188 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15102 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 19000 19030 19048 19060 19147 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 19900 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 28519 30876 30882 32822 34732 36588 36657 36856 37606 39331 39532 40024 43252 45253 46855 TCL: Reassign waters to push at step: 98900 PRESSURE: 349900 -174.721 -255.67 74.5161 -140.706 86.6979 -149.116 -185.496 -102.974 504.163 GPRESSURE: 349900 -76.5762 -75.9003 27.9485 -66.2187 101.906 -258.433 -207.653 -82.8738 492.26 PRESSAVG: 349900 -22.6202 -44.9781 2.18932 117.533 -2.97118 -4.15795 -106.591 -183.238 90.8944 GPRESSAVG: 349900 -14.7524 -41.2822 5.08899 111.893 -4.25003 -16.8327 -115.763 -176.514 90.3227 ENERGY: 349900 2777.9945 11882.0640 6298.4421 242.0944 -122408.2995 2084.0204 714.4574 0.0000 30923.6301 -67485.5966 301.1297 -67272.4366 -67266.5914 299.3414 138.7134 172.5297 459572.0878 21.7677 23.7734 PRESSURE: 349950 486.709 9.34154 -44.956 67.9052 112.837 -231.84 -63.6672 69.7441 286.254 GPRESSURE: 349950 505.488 -1.42991 -73.2686 21.1511 140.841 -207.396 -181.418 75.8867 269.501 PRESSAVG: 349950 19.0274 -68.5116 49.0109 29.061 -3.02451 -58.8901 -107.247 145.963 27.951 GPRESSAVG: 349950 22.9993 -75.2744 35.9236 38.4473 1.9034 -61.4767 -91.3365 147.699 18.8508 ENERGY: 349950 2753.1447 11961.4874 6263.2781 251.1060 -122400.6291 2044.2631 723.5673 0.0000 30845.7583 -67558.0241 300.3714 -67346.2282 -67337.3455 299.4264 295.2664 305.2767 459437.8616 14.6513 14.5845 TCL: membrane dimensions at step 99000: {16.0477952781 -15.1058461132} TCL: Waters to push Up: 4435 4453 4540 4564 4669 4792 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5533 5611 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10224 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15036 15042 15054 15120 15132 15165 15225 15267 15324 15441 15555 15582 15633 15804 15828 15882 16215 18952 18979 18991 19126 19132 19270 19390 19501 19528 19711 20071 20398 20485 20545 20818 21124 23452 23800 24829 25804 25852 25921 27439 30867 30945 34717 34744 36642 36669 36720 39217 40930 43003 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4603 4651 4654 4681 4741 4777 4819 4855 4909 4948 4960 4966 5068 5182 5200 5221 5323 5425 5569 5584 5677 5809 5875 9855 9894 9906 10113 10188 10287 10350 10383 10455 10461 10464 10551 10560 10563 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15102 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 19000 19030 19048 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19411 19678 19744 19771 19861 19876 21346 21421 24142 24250 24979 25330 25423 26110 26293 26497 27346 27514 28240 28519 30876 30882 32822 34732 36588 36657 36856 39070 39331 39532 40024 43252 44842 45253 46855 TCL: Reassign waters to push at step: 99000 WRITING COORDINATES TO DCD FILE AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 350000 -677.246 214.705 95.2612 382.186 -174.316 -113.301 23.9874 71.4422 -136.459 GPRESSURE: 350000 -646.13 243.346 124.2 186.926 -127.413 -142.17 -42.3909 59.6588 -100.895 PRESSAVG: 350000 -45.3281 88.1933 -8.09292 213.754 -20.3138 -55.8433 -43.5673 225.076 -55.6941 GPRESSAVG: 350000 -55.678 86.2326 -6.68576 207.637 -26.716 -59.2202 -62.6423 225.355 -41.9937 TIMING: 350000 CPU: 2788.15, 0.0281555/step Wall: 2788.15, 0.0281555/step, 1.18879 hours remaining, 87995 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350000 2795.0732 11893.1513 6258.9521 243.9869 -122123.5834 1728.8770 705.5908 0.0000 31058.6358 -67439.3164 302.4443 -67224.3780 -67225.5955 300.2618 -329.3403 -291.4793 459584.4033 -40.4454 -41.4626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 PRESSURE: 350050 262.541 -82.598 853.983 42.7103 67.9543 101.932 519.902 0.281616 -176.142 GPRESSURE: 350050 353.594 -129.433 802.813 165.801 29.8545 56.1658 405.65 -16.2711 -151.43 PRESSAVG: 350050 40.3836 -0.457863 146.662 157.797 -46.3379 -54.329 -48.5388 20.3185 -43.2148 GPRESSAVG: 350050 45.6415 -2.55923 153.603 167.113 -44.765 -49.9919 -41.6544 20.4774 -47.22 ENERGY: 350050 2780.6812 11995.7778 6273.4085 245.8471 -122286.6173 1982.3768 694.8633 0.0000 30929.2908 -67384.3718 301.1848 -67167.5385 -67175.7251 300.2781 51.4513 77.3397 459369.3347 -16.3897 -15.4478 TCL: membrane dimensions at step 99100: {16.0105033547 -15.1246582826} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5785 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10140 10161 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15036 15054 15120 15132 15165 15267 15324 15441 15555 15582 15633 15804 15828 15882 16215 18952 18979 19126 19132 19270 19390 19501 19528 19711 20071 20398 20485 20545 20818 21124 23452 23800 24829 25804 25852 27976 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4603 4651 4654 4681 4741 4777 4819 4855 4909 4948 4960 4966 5068 5182 5200 5221 5323 5425 5569 5677 5809 5875 9855 9894 9906 10113 10188 10287 10350 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 19000 19030 19048 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19861 19876 21346 21421 24142 24250 24979 25330 25423 26110 26293 26497 26746 27346 27514 28240 28519 30876 30882 32822 34732 36588 36657 36856 39070 39331 39532 40024 43252 44842 45253 46855 TCL: Reassign waters to push at step: 99100 PRESSURE: 350100 -368.405 365.661 434.44 146.019 -222.09 -9.0887 6.61521 -481.865 -607.715 GPRESSURE: 350100 -311.5 341.668 627.589 -7.3139 -228.619 -17.2487 -138.506 -505.319 -593.797 PRESSAVG: 350100 24.4808 78.677 477.517 13.9895 -26.2549 252.013 48.1985 -16.4574 44.3878 GPRESSAVG: 350100 28.0403 86.0012 482.695 10.7361 -31.4872 260.476 44.1561 -18.6955 46.2279 ENERGY: 350100 2788.0898 11956.9938 6321.0062 257.3233 -121813.1101 1628.4651 724.9999 0.0000 30719.4478 -67416.7842 299.1414 -67202.4370 -67202.5010 299.4734 -399.4035 -377.9722 460341.7385 14.2045 14.2603 PRESSURE: 350150 43.401 88.1251 280.414 -109.06 -444.006 177.96 144.763 120.703 286.171 GPRESSURE: 350150 -102.334 48.8376 336.879 -178.876 -182.114 117.562 63.2932 -130.817 255.524 PRESSAVG: 350150 -61.421 60.1393 387.202 -179.722 46.4691 -20.4207 120.177 -361.036 -60.4207 GPRESSAVG: 350150 -70.9398 58.3214 392.998 -180.396 50.222 -25.1363 107.125 -360.405 -59.354 ENERGY: 350150 2772.6965 12047.6034 6316.4895 244.6810 -121932.6601 1766.9417 729.2843 0.0000 30635.1850 -67419.7787 298.3208 -67202.0961 -67214.2709 298.8021 -38.1447 -9.6417 459529.9913 -25.1242 -26.6906 TCL: membrane dimensions at step 99200: {16.0123031676 -15.1445725018} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10224 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15225 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 19126 19132 19270 19390 19501 19528 19711 20071 20485 20545 20818 21124 23452 23800 24829 25804 25852 25921 27439 30867 30945 34744 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4948 4960 4966 5068 5200 5212 5221 5224 5425 5569 5584 5677 5809 5875 9855 9894 9906 10113 10188 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19861 19876 21346 21421 24142 24250 24979 25330 25423 26110 26293 26497 26746 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 39070 39331 39532 40024 44842 45253 46855 TCL: Reassign waters to push at step: 99200 PRESSURE: 350200 -345.776 164.066 -441.889 -36.7023 -195.846 -660.292 -481.855 -128.935 -319.057 GPRESSURE: 350200 -401.551 148.574 -340.809 -163.837 -128.19 -504.674 -442.023 78.0732 -238.878 PRESSAVG: 350200 -60.0428 175.824 -12.318 53.3461 80.8732 -432.483 -59.0077 -171.741 49.035 GPRESSAVG: 350200 -68.7186 176.421 -10.2643 41.0407 83.348 -431.789 -49.9643 -181.17 54.5028 ENERGY: 350200 2852.6732 12082.9407 6309.2737 257.2583 -122112.0268 1752.2734 732.9849 0.0000 30755.8912 -67368.7314 299.4963 -67154.8988 -67152.0517 300.1636 -286.8932 -256.2063 459644.1100 23.2885 23.0440 PRESSURE: 350250 -566.072 -47.428 -183.856 67.3029 -62.9896 -448.908 140.337 212.209 -210.893 GPRESSURE: 350250 -492.564 37.9841 -243.855 102.234 -24.6402 -315.081 253.023 245.171 -296.221 PRESSAVG: 350250 74.1723 256.773 -290.945 173.43 13.3921 -488.979 -98.1996 258.939 45.7363 GPRESSAVG: 350250 77.5469 258.626 -291.908 179.301 6.16559 -484.337 -88.6061 266.208 50.2353 ENERGY: 350250 2711.0203 11961.9983 6278.2839 252.1170 -122072.7981 1867.7391 742.4879 0.0000 30876.2142 -67382.9373 300.6680 -67168.4981 -67168.2021 299.8534 -279.9846 -271.1415 460129.6064 44.4336 44.6493 TCL: membrane dimensions at step 99300: {16.0562631043 -15.1762353344} TCL: Waters to push Up: 4435 4453 4540 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5713 5785 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15036 15042 15120 15132 15165 15291 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 18991 19126 19132 19270 19390 19501 19528 19711 20071 20485 20545 20818 21124 23452 23800 24829 25804 25921 26899 27439 30702 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4480 4585 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4948 4960 4966 4996 5068 5182 5200 5221 5425 5569 5584 5677 5809 5875 9855 9894 9906 10113 10188 10287 10350 10353 10383 10455 10461 10464 10551 10560 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14919 14949 14955 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19861 19876 21346 21421 24979 25330 25423 26110 26293 26497 27346 27514 28240 28519 30876 30882 32822 34732 36588 36657 36856 39331 39532 40024 43252 45253 46855 TCL: Reassign waters to push at step: 99300 PRESSURE: 350300 -0.185027 -97.6498 316.521 131.759 -144.588 120.31 603.42 105.979 71.7052 GPRESSURE: 350300 -27.3458 -241.453 277.996 23.4361 -79.4096 123.424 416.56 103.361 62.7045 PRESSAVG: 350300 -64.6214 -103.361 47.8224 79.9025 -137.596 -202.679 308.528 89.0265 -51.4939 GPRESSAVG: 350300 -58.6306 -115.642 39.3662 84.3973 -138.589 -212.206 303.611 83.6846 -62.1533 ENERGY: 350300 2706.8887 12057.7899 6298.1540 266.5599 -121868.7002 1754.0876 709.9516 0.0000 30701.0196 -67374.2490 298.9619 -67155.0753 -67175.6873 299.8750 -24.3561 -14.6836 460476.0179 -84.5705 -86.4576 PRESSURE: 350350 96.7918 173.77 193.263 64.4179 -84.8366 278.136 456.236 -392.476 -278.248 GPRESSURE: 350350 86.8847 151.194 137.158 158.332 -92.8729 195.118 391.307 -314.19 -229.992 PRESSAVG: 350350 12.1631 18.9716 -142.984 93.1202 -3.93801 199.635 95.0755 -119.994 -53.0642 GPRESSAVG: 350350 5.33921 26.2201 -139.52 79.3305 -6.49681 200.242 102.791 -117.937 -48.8117 ENERGY: 350350 2722.9134 11979.2845 6302.3882 235.9431 -121901.4749 1686.4244 726.4363 0.0000 30801.3376 -67446.7474 299.9388 -67235.0566 -67227.3968 299.2772 -88.7642 -78.6602 460275.9714 -14.9464 -16.6564 TCL: membrane dimensions at step 99400: {16.0513499515 -15.1963645016} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5785 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15036 15042 15054 15120 15132 15165 15225 15267 15441 15582 15633 15804 15828 15882 16215 18952 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 24829 25804 25921 26899 30867 30945 32708 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4480 4585 4591 4603 4651 4654 4681 4741 4771 4777 4819 4855 4960 4966 4996 5068 5182 5200 5212 5221 5224 5323 5425 5569 5584 5677 5809 5875 9855 9894 9906 10113 10188 10287 10350 10353 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 28519 30876 30882 32822 34732 36588 36657 36856 39331 39532 40024 43387 43858 45253 46855 TCL: Reassign waters to push at step: 99400 PRESSURE: 350400 -89.4989 404.773 -37.3457 -127.808 -74.7586 447.963 133.339 -205.358 -395.4 GPRESSURE: 350400 -93.8951 535.701 51.8007 -130.546 -9.0381 390.106 50.4434 -320.919 -350.043 PRESSAVG: 350400 85.6415 312.557 -27.572 0.259894 -77.456 488.948 180.6 -271.354 -25.2886 GPRESSAVG: 350400 86.0218 314.443 -30.3734 -1.07459 -72.5832 502.345 178.824 -287.458 -28.3944 ENERGY: 350400 2723.2276 11880.1248 6340.0001 264.5948 -122127.3388 1926.3516 746.5475 0.0000 30868.1561 -67378.3363 300.5895 -67164.4863 -67166.9880 299.6849 -186.5526 -150.9921 461221.6577 -5.7011 -4.9853 PRESSURE: 350450 -82.2314 86.1725 -120.394 -37.6372 -102.7 164.713 20.7627 169.457 990.722 GPRESSURE: 350450 -151.966 25.8191 -118.425 -72.724 46.3052 59.0876 67.2134 162.113 991.304 PRESSAVG: 350450 6.75621 198.366 23.3926 -223.759 19.5066 433.484 177.498 80.4002 -0.157404 GPRESSAVG: 350450 0.21475 195.858 34.8585 -224.959 16.4797 420.42 161.519 91.4797 9.08782 ENERGY: 350450 2768.2499 12005.9028 6331.4003 244.5600 -122077.8214 1996.2112 719.3262 0.0000 30618.3977 -67393.7732 298.1574 -67178.5916 -67185.0896 299.9361 268.5969 295.2144 461004.5582 8.7018 8.5941 TCL: membrane dimensions at step 99500: {16.105940046 -15.1567850655} TCL: Waters to push Up: 4435 4453 4540 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5713 5737 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10224 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15036 15042 15054 15120 15132 15165 15225 15267 15441 15582 15633 15804 15828 15882 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 26899 27976 30867 30945 32708 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4480 4585 4591 4603 4651 4654 4681 4741 4771 4777 4819 4855 4909 4948 4960 4966 4996 5068 5182 5200 5221 5224 5323 5425 5569 5677 5809 5875 9855 9906 10113 10188 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15186 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 28519 30876 30882 32822 34732 36588 36657 36910 39331 39532 40024 43387 43858 44842 45253 46855 TCL: Reassign waters to push at step: 99500 PRESSURE: 350500 40.4673 -156.096 109.332 206.745 -44.363 -293.16 302.582 376.72 -380.199 GPRESSURE: 350500 41.5062 -32.9807 85.1365 186.069 -41.115 -124.385 296.714 305.697 -292.307 PRESSAVG: 350500 71.9803 -54.9486 35.3436 114.765 -1.63101 -77.5767 203.421 286.894 -67.3146 GPRESSAVG: 350500 70.969 -53.4715 26.3379 115.59 3.68539 -85.0161 221.473 298.964 -69.1036 TIMING: 350500 CPU: 2802.17, 0.0280418/step Wall: 2802.17, 0.0280418/step, 1.18009 hours remaining, 87704 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350500 2732.4528 11858.9110 6325.8258 239.5056 -122255.0583 1845.3252 725.4899 0.0000 31132.8527 -67394.6952 303.1671 -67186.0255 -67169.6957 300.1911 -128.0314 -97.3052 461262.3670 1.0116 1.8503 PRESSURE: 350550 217.208 -65.8707 113.577 265.54 -401.284 -507.034 80.1208 -39.5953 -622.644 GPRESSURE: 350550 191.098 -107.755 66.0307 160.601 -359.346 -546.889 7.33006 -164.061 -569.668 PRESSAVG: 350550 30.4069 -121.463 138.384 218.446 -15.5829 -380.293 195.493 232.233 -24.8081 GPRESSAVG: 350550 30.4537 -130.064 128.137 228.471 -26.5468 -368.61 191.574 226.436 -16.91 ENERGY: 350550 2798.5734 12101.4854 6291.0598 271.6086 -121877.1828 1708.7427 721.3441 0.0000 30677.2370 -67307.1318 298.7303 -67096.1224 -67086.7320 300.2019 -268.9066 -245.9722 460347.2054 -3.3280 -4.3343 TCL: membrane dimensions at step 99600: {16.0889686045 -15.1427054833} TCL: Waters to push Up: 4435 4453 4540 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5713 5785 5800 5827 5836 5905 5968 6031 9852 9858 9918 10062 10077 10161 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15036 15042 15054 15120 15132 15165 15225 15267 15441 15582 15633 15804 15828 15882 16215 18979 18991 19126 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 26899 27439 30867 30945 34744 36558 36642 36669 36720 39217 40930 43003 43945 44611 44644 45706 46627 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4591 4603 4651 4654 4681 4741 4771 4777 4819 4855 4909 4948 4960 4966 5068 5182 5200 5221 5224 5323 5425 5569 5809 5875 9855 9906 9945 10113 10188 10287 10350 10353 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14886 14913 14949 14955 15186 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19876 21346 21421 24979 25330 25423 26110 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 39331 39532 39829 40024 43387 43858 44842 45253 46855 TCL: Reassign waters to push at step: 99600 PRESSURE: 350600 338.033 18.7776 14.2857 106.639 223.908 -381.756 -280.139 -221.729 71.8777 GPRESSURE: 350600 376.198 -99.136 20.8381 258.418 183.581 -374.152 -381.509 -144.701 103.246 PRESSAVG: 350600 -35.9698 -33.5505 63.8084 168.833 15.698 -299.406 -105.987 -7.7115 -44.7648 GPRESSAVG: 350600 -32.4587 -27.0582 70.8992 168.593 22.6916 -302.03 -102.395 -5.66183 -49.9737 ENERGY: 350600 2760.3812 12033.6289 6327.7125 259.7579 -122087.9265 1833.1718 715.9447 0.0000 30726.0543 -67431.2753 299.2057 -67216.9471 -67216.5594 299.5011 211.2731 221.0084 460741.9213 -21.6789 -19.9136 PRESSURE: 350650 -249.286 399.607 -162.332 381.082 63.4241 -213.322 -525.908 -57.7741 -540.966 GPRESSURE: 350650 -281.95 495.095 -103.215 348.33 85.5894 -184.622 -494.329 -56.642 -413.963 PRESSAVG: 350650 88.8416 158.005 -159.001 205.577 12.8244 -239.605 -487.594 -21.3349 -83.9425 GPRESSAVG: 350650 86.9939 154.148 -150.777 210.503 16.0756 -231.985 -495.524 -26.4336 -78.1035 ENERGY: 350650 2771.1702 11937.5385 6351.7013 254.0420 -122128.4631 1808.0756 697.8687 0.0000 30846.5760 -67461.4908 300.3793 -67251.6568 -67232.9219 299.3394 -242.2759 -203.4412 460984.2721 5.9078 8.3220 TCL: membrane dimensions at step 99700: {16.1356962444 -15.1121269654} TCL: Waters to push Up: 4435 4453 4540 4564 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15036 15042 15120 15132 15165 15225 15267 15324 15441 15582 15633 15828 15882 16215 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 26899 27976 30867 30945 32708 34744 36558 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47146 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4591 4603 4651 4654 4681 4741 4771 4777 4819 4855 4909 4948 4960 4966 5068 5182 5200 5425 5569 5677 5809 5875 9855 9906 9945 10113 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10770 10821 10977 11004 14913 14949 14955 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19876 19900 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 39331 39532 39829 40024 43387 43858 44842 45253 46855 TCL: Reassign waters to push at step: 99700 PRESSURE: 350700 -406.231 -65.6121 68.902 227.529 -470.148 -85.2681 -116.31 134.172 87.607 GPRESSURE: 350700 -296.528 -278.449 111.515 351.659 -443.131 -136.157 -76.7452 265.562 11.7233 PRESSAVG: 350700 1.73199 -80.8326 83.7658 66.3415 -69.6814 -56.7771 -256.322 56.5378 79.2161 GPRESSAVG: 350700 -1.91111 -81.9901 75.2052 64.0076 -69.2251 -65.3511 -237.202 63.7753 78.089 ENERGY: 350700 2795.1901 11982.1724 6297.8297 267.3397 -122081.7788 1779.0933 712.2018 0.0000 30755.0256 -67492.9262 299.4878 -67277.5629 -67278.1046 299.3268 -262.9243 -242.6451 461360.9416 3.7556 2.3176 PRESSURE: 350750 -158.835 -26.4996 -95.69 222.274 -279.249 276.569 -129.497 612.346 -465.672 GPRESSURE: 350750 -0.374625 -122.974 -49.8498 326.427 -342.754 192.004 -133.951 643.103 -490.864 PRESSAVG: 350750 -43.455 -243.06 -28.4196 59.6705 34.0352 -135.394 -122.931 178.852 34.9315 GPRESSAVG: 350750 -33.5809 -253.287 -33.5861 57.8677 29.9853 -139.467 -130.687 171.804 32.5717 ENERGY: 350750 2773.9182 12048.8501 6359.6989 232.3062 -122086.4342 1696.0071 716.1101 0.0000 30692.1997 -67567.3438 298.8760 -67353.8919 -67350.0007 299.5400 -301.2520 -277.9977 460620.4785 8.5039 9.6587 TCL: membrane dimensions at step 99800: {16.1460568929 -15.1154600269} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5713 5737 5785 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10200 10224 10242 10245 10275 10332 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15036 15042 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15828 15882 16215 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 27439 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4585 4603 4651 4654 4681 4741 4771 4777 4819 4855 4909 4948 4960 4966 4996 5068 5200 5323 5425 5569 5677 5809 5875 9855 9906 10113 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14886 14913 14949 14955 15186 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 39331 39532 39829 40024 43858 44842 45253 46855 TCL: Reassign waters to push at step: 99800 PRESSURE: 350800 -379.956 -99.4722 -164.466 -176.278 -316.717 48.2867 -82.0714 88.1316 -211.253 GPRESSURE: 350800 -434.258 -83.5187 -97.8874 -53.3823 -240.934 55.5647 10.5455 136.83 -155.532 PRESSAVG: 350800 -21.9094 -120.326 -68.3408 14.0014 -12.1626 -135.43 3.22612 97.4772 -135.155 GPRESSAVG: 350800 -19.2235 -102.383 -68.9924 11.573 -9.26779 -122.533 9.14973 89.8082 -139.282 ENERGY: 350800 2706.5748 11958.7676 6277.7597 241.0746 -122089.9188 1818.4892 773.9923 0.0000 30962.6532 -67350.6074 301.5097 -67133.9751 -67144.7837 299.5564 -302.6418 -276.9077 460384.6349 -56.4090 -55.9243 PRESSURE: 350850 -251.583 251.888 -155.773 -284.714 292.648 118.835 -192.666 -277.753 376.743 GPRESSURE: 350850 -213.664 223.874 -38.1402 -362.378 362.385 23.7679 -317.145 -199.842 387.63 PRESSAVG: 350850 -65.5537 115.135 -43.5767 -183.546 135.657 99.7739 -7.61112 -121.367 -20.1224 GPRESSAVG: 350850 -74.3611 116.404 -28.704 -188.119 136.244 94.6567 -9.91097 -114.642 -21.1823 ENERGY: 350850 2734.1419 11896.0463 6357.7749 236.4923 -122212.7787 1987.4906 721.4925 0.0000 30833.6913 -67445.6489 300.2539 -67234.2816 -67220.5658 299.8348 139.2694 178.7838 459809.1112 16.6603 13.5668 TCL: membrane dimensions at step 99900: {16.1070331218 -15.074145739} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5611 5713 5737 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10140 10161 10200 10224 10242 10245 10275 10332 10386 10413 10431 10479 10575 10608 10671 10719 10779 11181 14871 14874 14880 14925 14928 14967 15036 15042 15120 15132 15165 15225 15267 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 27439 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4960 4966 4996 5068 5182 5200 5323 5425 5569 5677 9855 9906 10113 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15102 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 26110 26293 26497 27346 28240 28519 30876 30882 32822 34732 36588 36657 36856 39331 39532 39829 40024 44842 45253 46855 TCL: Reassign waters to push at step: 99900 PRESSURE: 350900 43.0665 220.071 465.984 -351.647 383.796 379.294 275.067 14.9519 152.734 GPRESSURE: 350900 147.745 346.301 566.03 -342.027 389.151 384.109 407.902 -77.4392 115.501 PRESSAVG: 350900 8.27269 131.179 226.364 -466.948 17.2492 419.971 56.5955 12.8242 9.22174 GPRESSAVG: 350900 13.294 138.995 214.597 -468.143 9.99751 418.152 58.9933 7.3938 8.36402 ENERGY: 350900 2737.1217 11935.9901 6361.5917 260.2523 -122194.9936 1819.1371 733.2080 0.0000 30907.8732 -67439.8196 300.9762 -67225.6531 -67224.9615 300.0996 193.1988 217.4655 460021.7694 11.5812 10.5519 PRESSURE: 350950 88.5161 35.7248 638.062 -138.126 -176.255 -234.779 454.863 -76.4259 -103.884 GPRESSURE: 350950 106.263 94.7227 606.528 -299.402 -85.751 -239.322 319.308 -111.463 -81.7829 PRESSAVG: 350950 31.4915 149.038 359.939 -261.009 18.0937 297.151 159.625 170.171 -26.9941 GPRESSAVG: 350950 30.6054 146.674 357.054 -263.79 13.1003 289.616 164.45 176.172 -18.8329 ENERGY: 350950 2755.1312 11923.3933 6341.9578 261.4113 -121817.2204 1641.2433 727.5255 0.0000 30868.2822 -67298.2758 300.5907 -67084.9464 -67081.1969 300.1229 -63.8745 -20.4236 459951.9950 7.5304 8.2909 TCL: membrane dimensions at step 100000: {16.0551163744 -15.106733821} TCL: Waters to push Up: 4435 4540 4594 4630 4768 4792 4834 4840 4888 4915 5020 5056 5086 5218 5284 5422 5611 5713 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10140 10161 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15036 15042 15120 15132 15165 15225 15267 15324 15441 15582 15633 15804 15828 15882 16215 18952 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 30867 30945 32708 34744 36558 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4960 4966 4996 5068 5200 5323 5425 5569 9855 9906 10113 10188 10248 10287 10350 10383 10455 10461 10464 10551 10560 10584 10590 10596 10698 10821 10977 11004 14913 14949 14955 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19876 21346 21421 24142 24979 25330 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 37606 39331 39532 39829 40024 43858 44842 45253 46855 TCL: Reassign waters to push at step: 100000 WRITING COORDINATES TO DCD FILE AT STEP 351000 WRITING COORDINATES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 351000 290.842 -78.9677 -131.38 126.987 -419.531 239.166 -191.695 421.761 -124.834 GPRESSURE: 351000 288.948 -123.112 -191.542 56.1377 -328.958 104.922 -66.2683 429.232 -146.695 PRESSAVG: 351000 -43.3359 33.0405 224.388 63.8544 -210.001 -21.4047 113.67 246.438 -36.4987 GPRESSAVG: 351000 -43.6787 38.827 227.156 61.3757 -205.828 -12.9577 102.013 255.567 -49.1638 TIMING: 351000 CPU: 2816.23, 0.0281138/step Wall: 2816.23, 0.0281138/step, 1.17922 hours remaining, 87981 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 351000 2738.5915 11911.6843 6328.0953 261.4245 -121915.5179 1765.1919 722.8649 0.0000 30852.4443 -67335.2213 300.4365 -67121.1469 -67121.0960 299.1710 -84.5080 -62.2351 460071.6326 -96.6119 -99.5567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 351000 PRESSURE: 351050 -219.669 61.4401 156.267 393.879 222.764 39.8093 186.801 -123.576 -545.561 GPRESSURE: 351050 -299.007 11.7059 195.034 394.979 198.986 9.68315 56.099 -146.147 -385.943 PRESSAVG: 351050 87.7161 -77.8758 11.7553 200.47 49.0384 -12.6654 -52.0675 -20.8252 -52.8108 GPRESSAVG: 351050 81.7412 -89.0019 13.971 211.737 46.9944 -28.6347 -55.3781 -17.4893 -41.2268 ENERGY: 351050 2771.5100 12108.6808 6312.0001 268.8252 -122071.4701 1927.9760 719.1478 0.0000 30723.7287 -67239.6015 299.1831 -67021.3544 -67037.1892 301.1376 -180.8221 -161.9879 459874.3630 27.9812 29.1696 TCL: membrane dimensions at step 100100: {16.0889451124 -15.1131405961} TCL: Waters to push Up: 4435 4540 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5611 5713 5827 5836 5905 5968 9852 9858 9918 10062 10077 10140 10161 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25852 25921 28984 30867 30945 34744 36558 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 TCL: Waters to push Down: 4444 4459 4585 4591 4603 4651 4654 4681 4741 4771 4777 4819 4855 4909 4948 4960 4966 4996 5068 5182 5200 5323 5425 5569 5809 9855 9906 10113 10188 10248 10287 10350 10383 10455 10461 10464 10560 10584 10590 10596 10698 10821 10977 11004 14886 14913 14949 14955 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 16104 19000 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19876 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36910 37606 39331 39532 39829 40024 43858 44842 45253 46855 TCL: Reassign waters to push at step: 100100 PRESSURE: 351100 -57.7728 188.197 -207.382 297.667 124.917 112.393 -66.7951 -344.334 -21.3188 GPRESSURE: 351100 64.2165 236.834 -149.961 272.406 -23.8317 119.319 -28.568 -271.355 28.5226 PRESSAVG: 351100 -87.0905 61.1004 -121.792 330.485 -79.3783 145.282 -37.6467 -153.745 -156.92 GPRESSAVG: 351100 -89.2894 59.0042 -125.108 336.185 -75.7477 158.236 -25.5015 -154.23 -156.621 ENERGY: 351100 2747.0817 12012.4571 6335.0515 238.4331 -121932.8044 1758.4140 719.6363 0.0000 30922.6645 -67199.0662 301.1203 -66983.8665 -66984.3974 300.6633 15.2750 22.9691 460050.1389 -107.7964 -107.2192 PRESSURE: 351150 119.521 198.031 158.759 41.498 -238.69 21.8778 170.477 -80.8167 -554.04 GPRESSURE: 351150 109.681 298.727 178.094 -87.8662 -151.171 -142.627 196.342 -11.5102 -535.725 PRESSAVG: 351150 -83.2763 -7.48665 -79.7306 -51.8843 37.7158 408.377 21.3907 40.8564 24.2676 GPRESSAVG: 351150 -83.8669 -2.06409 -76.2355 -61.4692 34.0282 409.969 26.7399 37.8837 22.8802 ENERGY: 351150 2814.1248 11948.4528 6337.6187 261.8145 -121850.7496 1674.8330 709.3403 0.0000 30876.1062 -67228.4594 300.6669 -67011.1256 -67016.6803 300.0295 -224.4029 -192.4051 459911.9840 -7.0976 -8.9862 TCL: membrane dimensions at step 100200: {16.1498973551 -15.0780276705} TCL: Waters to push Up: 4435 4453 4540 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5905 5968 9852 9858 9918 9987 10062 10077 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15804 15828 15882 16215 18952 18991 19126 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25852 26899 28984 30867 30945 34717 34744 36558 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4576 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4948 4960 4966 4996 5068 5182 5200 5212 5221 5323 5425 5569 5809 9855 9906 10113 10188 10248 10287 10350 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15612 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19876 19900 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 39331 39829 40024 43858 44842 45253 46855 TCL: Reassign waters to push at step: 100200 PRESSURE: 351200 8.49425 481.973 228.354 379.235 -48.5758 10.3415 360.445 143.49 135.809 GPRESSURE: 351200 -32.3364 591.953 215.253 197.544 -103.135 98.2766 394.569 158.446 286.751 PRESSAVG: 351200 -21.7561 112.155 21.5372 -32.4231 42.7359 74.8569 145.96 139.541 -7.26324 GPRESSAVG: 351200 -18.1719 108.363 21.0821 -28.947 49.099 70.9152 147.249 130.361 -15.6253 ENERGY: 351200 2776.6909 12089.0307 6352.7279 260.7543 -121936.1398 1658.7280 740.8367 0.0000 30891.9168 -67165.4546 300.8209 -66948.3240 -66950.0266 300.8319 31.9092 50.4266 459775.1275 4.5722 5.1006 PRESSURE: 351250 176.485 217.481 90.5889 138.671 91.4944 -399.098 215.726 38.2312 -156.942 GPRESSURE: 351250 349.385 194.335 -63.7621 201.38 119.553 -264.973 386.405 102.572 -249.494 PRESSAVG: 351250 52.796 126.144 2.28319 8.89664 32.5392 -235.558 112.905 46.9585 -75.2185 GPRESSAVG: 351250 58.3488 112.839 -0.985249 10.9056 20.1865 -238.146 110.437 55.4443 -75.0453 ENERGY: 351250 2783.5133 11984.8406 6270.4037 242.6582 -122120.2926 1896.1214 741.9316 0.0000 31061.5549 -67139.2688 302.4728 -66923.5073 -66921.1966 301.2305 37.0124 73.1480 459025.5065 3.3722 1.1633 TCL: membrane dimensions at step 100300: {16.1804786076 -15.1065848601} TCL: Waters to push Up: 4435 4453 4540 4564 4594 4768 4834 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5611 5713 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10140 10161 10200 10224 10242 10245 10332 10389 10413 10416 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15828 15882 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20398 20485 20545 20818 21124 23452 23800 25804 25852 28984 30867 30921 30945 32708 34744 36558 36642 36669 36720 39217 40930 43003 43894 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4480 4585 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4948 4960 4966 4996 5068 5182 5200 5212 5221 5323 5425 5569 5677 5809 9855 9906 9945 10113 10188 10248 10287 10350 10383 10455 10461 10464 10560 10590 10596 10698 10821 10977 11004 14886 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15612 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 26110 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 37606 39331 39532 39829 40024 43858 45253 46855 TCL: Reassign waters to push at step: 100300 PRESSURE: 351300 517.916 -236.369 -103.361 -214.442 -404.801 -244.347 -330.674 86.1115 116.83 GPRESSURE: 351300 308.258 -308.712 -81.508 -160.006 -142.004 -376.079 -217.057 5.71728 138.919 PRESSAVG: 351300 -8.70904 41.025 102.758 15.5435 -44.6148 -498.212 71.9745 -113.315 -54.0563 GPRESSAVG: 351300 -11.7503 51.7949 109.508 16.9943 -40.5744 -508.076 81.4397 -105.777 -53.1802 ENERGY: 351300 2808.5861 11997.1391 6298.8732 255.7847 -121990.6777 1856.1064 739.6998 0.0000 30910.9250 -67123.5634 301.0060 -66909.0313 -66901.7655 301.5970 76.6483 101.7243 458985.0081 -35.7934 -35.1683 PRESSURE: 351350 -131.033 82.4034 374.315 8.63599 -103.126 305.139 59.8521 97.3207 173.157 GPRESSURE: 351350 -145.426 -15.1121 304.554 -3.21223 -11.5398 317.528 -27.962 42.9454 213.025 PRESSAVG: 351350 -24.0616 -67.2982 175.93 -139.712 72.0121 -111.906 -118.662 -80.2446 -12.3568 GPRESSAVG: 351350 -30.1958 -85.6848 174.08 -150.658 84.8925 -101.423 -132.228 -102.43 -21.2205 ENERGY: 351350 2775.7161 12019.4296 6316.5477 262.1999 -122309.1679 2124.5294 699.9277 0.0000 30882.4276 -67228.3899 300.7285 -67014.5102 -67006.5387 300.5844 -20.3341 18.6867 459034.5478 11.8646 11.1588 LDB: TIME 2836.41 LOAD: AVG 2.59893 MAX 2.73851 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691076 LDB: TIME 2836.41 LOAD: AVG 2.59893 MAX 2.64979 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.691076 TCL: membrane dimensions at step 100400: {16.2033175521 -15.1134909974} TCL: Waters to push Up: 4435 4453 4540 4564 4594 4633 4768 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5611 5713 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10140 10161 10224 10242 10245 10275 10332 10389 10413 10416 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15828 15882 16215 18979 19126 19132 19270 19390 19528 19711 20071 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 28984 30867 30945 34717 34744 36642 36669 36720 39217 40930 43003 43894 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4552 4576 4585 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4948 4960 4966 4996 5068 5182 5200 5221 5323 5425 5569 5809 9855 9906 10113 10188 10248 10287 10350 10383 10455 10461 10464 10551 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 36856 37606 38197 39331 39532 39829 40024 43858 45253 46855 TCL: Reassign waters to push at step: 100400 PRESSURE: 351400 -400.716 -319.06 -206.604 -86.4929 -122.662 -2.8883 -288.243 -275.939 -91.6054 GPRESSURE: 351400 -409.842 -366.62 -138.637 -107.102 -103.411 -23.6419 -276.919 -123.905 -39.2882 PRESSAVG: 351400 67.3545 -146.243 142.957 -51.8692 -100.832 149.181 -63.746 -92.0638 -28.7861 GPRESSAVG: 351400 72.5158 -139.446 144.567 -38.4651 -101.335 151.471 -61.4261 -77.0078 -30.4176 ENERGY: 351400 2851.4141 12074.2993 6315.3149 260.4553 -122043.9901 1816.0842 719.2714 0.0000 30878.8258 -67128.3250 300.6934 -66910.1502 -66919.8442 301.2279 -204.9946 -184.1804 459441.5710 -20.7546 -19.7456 PRESSURE: 351450 -120.648 76.652 -375.997 96.5358 -437.223 90.8234 -18.891 134.668 -315.589 GPRESSURE: 351450 -61.091 105.245 -311.84 -166.93 -422.076 48.0477 -29.8647 112.675 -354.595 PRESSAVG: 351450 -75.5813 -109.923 -226.946 74.5724 15.5087 184.082 -94.2307 32.8997 72.1286 GPRESSAVG: 351450 -81.6956 -101.301 -219.409 55.8091 9.6045 187.844 -99.8025 23.6463 79.3287 ENERGY: 351450 2862.3242 12125.9773 6302.6656 231.4008 -121950.5290 1615.7271 732.5397 0.0000 31069.9135 -67009.9810 302.5542 -66792.4187 -66797.1489 302.4010 -291.1536 -279.2540 459176.1622 4.0187 2.4125 TCL: membrane dimensions at step 100500: {16.1817634229 -15.0639038824} TCL: Waters to push Up: 4435 4453 4540 4564 4594 4633 4768 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5713 5737 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10140 10161 10200 10224 10236 10242 10245 10275 10332 10389 10413 10416 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15291 15324 15441 15582 15633 15828 15882 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25921 27976 28984 30867 30921 30945 32708 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4576 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4948 4960 4966 5182 5221 5323 5425 5569 5809 9855 9906 10113 10188 10248 10287 10350 10383 10455 10461 10464 10551 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 26110 26497 27346 28240 28519 30876 30882 32822 34726 34732 36588 36657 39331 39532 39829 40024 43387 43858 44842 45253 46855 TCL: Reassign waters to push at step: 100500 PRESSURE: 351500 -116.924 -263.62 -195.941 -335.986 -254.566 -405.451 71.2613 44.9864 68.0577 GPRESSURE: 351500 -122.849 -395.319 -114.86 -156.301 -216.791 -367.585 108.067 234.373 54.8438 PRESSAVG: 351500 -15.0794 -86.5188 -441.224 -86.5481 -45.3577 -218.137 -71.94 77.4174 -146.609 GPRESSAVG: 351500 -20.8672 -92.6018 -437.28 -78.8632 -34.0737 -231.432 -73.9853 87.0917 -147.631 TIMING: 351500 CPU: 2830.3, 0.0281506/step Wall: 2830.3, 0.0281506/step, 1.17685 hours remaining, 87768 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 351500 2828.2525 11999.4617 6338.9026 244.4548 -122253.0037 1759.1714 732.5830 0.0000 31265.1161 -67085.0616 304.4550 -66872.5215 -66856.0300 302.0801 -101.1440 -94.9318 458976.8543 -69.0153 -67.5239 PRESSURE: 351550 -349.564 -98.8952 -200.974 -204.704 206.575 32.4504 -206.711 11.7374 253.138 GPRESSURE: 351550 -224.726 -116.881 -211.113 -61.3177 16.7641 112.212 -245.455 41.0793 333.21 PRESSAVG: 351550 21.1355 -159.236 19.111 -260.632 21.5151 -274.651 123.395 -55.4332 89.2393 GPRESSAVG: 351550 25.4701 -160.401 9.02455 -259.919 18.4688 -259.721 129.808 -52.2321 89.0957 ENERGY: 351550 2806.3607 12030.5013 6323.9418 255.7242 -122319.7311 1987.4014 742.2154 0.0000 30963.6106 -67209.9757 301.5190 -66995.5643 -66989.3976 301.5098 36.7164 41.7494 459144.7704 43.9633 44.3448 TCL: membrane dimensions at step 100600: {16.2317657664 -15.0895563256} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4660 4768 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5713 5800 5827 5836 5905 5968 9852 9858 9918 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15828 15882 16215 18952 18979 19126 19132 19270 19390 20071 20485 20545 20818 21124 23452 23800 25804 25921 28984 30867 30921 30945 32708 34744 36642 36669 36720 39217 40930 43003 43894 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4948 4960 4966 5068 5182 5221 5323 5425 5569 5809 5875 9855 9906 10113 10188 10248 10287 10350 10383 10455 10461 10464 10560 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19090 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19876 21346 21421 24142 24979 25330 26110 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 37606 39331 39829 40024 43387 43858 44842 45253 46855 TCL: Reassign waters to push at step: 100600 PRESSURE: 351600 -156.566 -154.651 65.7782 -191.861 328.87 409.255 9.88644 -167.478 -397.139 GPRESSURE: 351600 -144.24 -151.39 142.393 -303.707 319.035 419.367 -107.478 -164.323 -402.95 PRESSAVG: 351600 46.8484 -69.4738 57.2151 -128.343 18.0428 29.5671 -14.1116 -262.226 28.5225 GPRESSAVG: 351600 53.1046 -69.7201 57.393 -139.086 13.5788 27.3901 -23.8642 -265.832 25.2701 ENERGY: 351600 2788.6709 12080.5975 6251.0025 255.7023 -122174.2903 1851.2231 742.1679 0.0000 30819.6451 -67385.2810 300.1171 -67169.1437 -67165.5956 300.8609 -74.9449 -76.0520 459288.1632 31.1379 30.6512 PRESSURE: 351650 -266.391 -157.143 -113.005 -110.121 139.066 482.778 -235.058 84.7073 -697.883 GPRESSURE: 351650 -251.796 -174.718 -107.584 -61.8501 88.5787 309.25 -315.75 -86.7009 -639.959 PRESSAVG: 351650 40.1141 -108.414 169.771 -101.401 -38.2848 239.951 66.5433 -352.015 -57.4109 GPRESSAVG: 351650 29.8993 -107.478 162.557 -97.3267 -36.308 225.609 72.9795 -362.817 -49.5949 ENERGY: 351650 2806.3405 12080.7539 6277.7911 254.4047 -122194.8426 1914.3863 759.6299 0.0000 30749.9676 -67351.5686 299.4386 -67135.4773 -67129.5706 301.2137 -275.0692 -267.7253 459478.3203 -18.5272 -18.6679 TCL: membrane dimensions at step 100700: {16.2109632563 -15.0972133657} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4768 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5713 5800 5827 5836 5905 5968 9852 9858 9918 10062 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15291 15324 15441 15582 15633 15828 15882 18952 18991 19126 19132 19270 19390 19711 20071 20485 20545 20818 21124 23800 25804 25921 26512 27439 27976 28984 30867 30921 30945 34744 36669 36720 39217 40930 43003 43894 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4948 4960 4966 5068 5182 5221 5323 5425 5569 5809 5875 9855 9906 10113 10188 10248 10287 10350 10383 10455 10461 10464 10551 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19090 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19876 21346 21421 24142 24979 25330 26110 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 37606 39331 39829 40024 43387 43858 45253 46855 TCL: Reassign waters to push at step: 100700 PRESSURE: 351700 -108.495 184.054 -113.666 -64.8603 -164.669 224.535 -128.121 82.164 -191.06 GPRESSURE: 351700 -153.024 281.076 105.606 -57.3208 -117.188 66.4753 -143.929 190.371 -98.3278 PRESSAVG: 351700 -64.7605 31.3096 106.665 -46.2553 14.762 304.167 73.016 28.455 68.0659 GPRESSAVG: 351700 -69.0314 45.52 113.367 -54.8931 18.2938 306.845 67.7457 27.4895 71.2395 ENERGY: 351700 2754.4591 12163.5912 6319.6280 249.7746 -122116.8834 1906.5288 707.8720 0.0000 30644.6636 -67370.3661 298.4131 -67151.7654 -67155.7719 300.6070 -154.7415 -122.8468 459771.0443 6.0225 6.8340 PRESSURE: 351750 -56.2518 -138.944 -563.429 -336.68 -213.542 124.257 -446.046 255.201 -356.337 GPRESSURE: 351750 34.0745 -75.6957 -594.068 -380.383 -256.471 198.261 -475.132 317.178 -355.61 PRESSAVG: 351750 28.6695 133.6 -211.072 -128.474 -2.05888 259.758 -178.059 271.204 -42.3996 GPRESSAVG: 351750 27.1004 124.346 -207.405 -124.958 -7.92976 265.59 -183.195 278.321 -41.2079 ENERGY: 351750 2781.4686 12135.8283 6292.8634 259.7657 -122017.8836 1807.6003 732.7853 0.0000 30626.5258 -67381.0461 298.2365 -67159.0145 -67178.2801 299.5065 -208.7103 -192.6691 460494.3636 -5.2630 -7.3458 TCL: membrane dimensions at step 100800: {16.2208270477 -15.0918335364} TCL: Waters to push Up: 4435 4540 4573 4594 4768 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5713 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 19126 19132 19270 19390 19528 19711 20485 20545 20818 21124 23452 23800 25804 25921 27439 27976 28984 30867 30921 30945 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4585 4603 4651 4654 4681 4702 4771 4777 4819 4855 4909 4948 4960 4966 5068 5182 5323 5425 5569 5809 9855 9894 9906 10113 10188 10248 10287 10350 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15003 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19876 21346 21421 24142 24979 25330 26110 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 39331 39829 40024 43387 43858 44842 45253 46855 TCL: Reassign waters to push at step: 100800 PRESSURE: 351800 -211.245 119.183 -440.987 47.6484 444.279 -151.252 -349.419 -34.7997 87.1206 GPRESSURE: 351800 -182.408 -3.19218 -390.207 146.761 466.306 -261.888 -397.755 -116.892 79.7614 PRESSAVG: 351800 74.2833 241.685 -435.595 89.7195 -25.2876 62.4946 -340.804 197.203 17.8991 GPRESSAVG: 351800 79.4081 240.175 -446.782 85.082 -26.4793 51.4582 -335.686 198.721 17.2547 ENERGY: 351800 2797.5383 11973.1173 6265.3263 243.5468 -122079.2620 1941.9023 737.9674 0.0000 30753.9898 -67365.8737 299.4777 -67146.2101 -67158.9835 299.7028 106.7182 121.2197 460228.1260 22.2983 23.3945 PRESSURE: 351850 131.011 11.6996 154.128 224.902 384.932 64.8514 176.461 -171.936 220.716 GPRESSURE: 351850 250.762 -104.282 146.66 268.835 366.322 103.603 200.824 -118.693 130.211 PRESSAVG: 351850 -15.3822 50.1307 -271.499 118.922 35.7989 52.2671 -185.995 -77.9292 -7.7074 GPRESSAVG: 351850 -14.9544 54.2376 -259.603 115.261 39.6445 58.7653 -183.071 -86.0382 -13.2607 ENERGY: 351850 2780.6239 12001.1316 6296.9648 273.2184 -122368.3870 1997.0448 726.2401 0.0000 30810.4319 -67482.7314 300.0274 -67267.0487 -67264.4638 300.2084 245.5529 249.0980 459656.1399 4.2364 3.8098 TCL: membrane dimensions at step 100900: {16.2073967353 -15.0840514064} TCL: Waters to push Up: 4435 4540 4573 4594 4633 4768 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5713 5827 5836 5905 5968 9852 9858 9918 10062 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 18991 19126 19132 19270 19390 19711 20485 20545 20818 21124 23800 25804 25921 28984 30867 30921 30945 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4480 4585 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4909 4948 4960 4966 4996 5068 5182 5323 5425 5569 5809 9855 9894 9906 10113 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15282 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 19933 21346 21421 22462 24142 24979 25330 25423 26110 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 37606 39331 39829 40024 43387 43858 45253 46855 TCL: Reassign waters to push at step: 100900 PRESSURE: 351900 209.829 -74.7246 342.094 108.096 -161.553 -7.32685 301.038 -110.836 71.3746 GPRESSURE: 351900 209.476 10.922 409.017 78.7328 -131.799 -45.0578 287.324 -134.259 132.028 PRESSAVG: 351900 -18.8871 -80.9205 188.567 131.349 62.5986 -110.222 160.934 -331.448 -11.5069 GPRESSAVG: 351900 -21.8867 -86.5429 186.212 122.795 66.8146 -95.5297 155.784 -332.647 -13.3005 ENERGY: 351900 2759.5536 12062.7730 6264.8584 274.1560 -122149.3047 1889.5572 723.3754 0.0000 30666.5554 -67508.4757 298.6263 -67291.7468 -67298.8382 299.2212 39.8836 69.9015 458906.9013 10.7349 10.5425 PRESSURE: 351950 99.1188 -312.504 -13.066 -298.158 384.627 -134.998 -113.342 -87.9481 169.836 GPRESSURE: 351950 103.425 -173.752 27.9576 -246.76 442.69 -170.321 -139.074 -182.901 132.961 PRESSAVG: 351950 28.2469 -219.884 215.625 -75.8905 -2.46071 -2.28428 164.174 7.61274 -29.7672 GPRESSAVG: 351950 26.5838 -215.863 218.758 -68.6327 -7.0582 -2.03783 152.865 3.83102 -26.7886 ENERGY: 351950 2706.4970 11973.1486 6272.1105 261.3113 -122285.7975 1895.3725 730.1702 0.0000 30863.5919 -67583.5955 300.5450 -67371.7249 -67359.4922 299.5690 217.8606 226.3586 459607.2117 -1.3270 -2.4210 TCL: membrane dimensions at step 101000: {16.1933301827 -15.0583685793} TCL: Waters to push Up: 4435 4540 4573 4594 4630 4633 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5713 5737 5800 5827 5836 5905 5968 9852 9858 9918 10062 10077 10161 10224 10236 10242 10245 10332 10389 10413 10431 10479 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25921 26899 28984 30867 30921 30945 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 TCL: Waters to push Down: 4444 4459 4480 4585 4603 4651 4654 4681 4702 4771 4777 4819 4855 4897 4948 4960 4966 4996 5068 5182 5323 5569 5809 9855 9906 10113 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 19900 21346 21421 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 37606 39331 39829 40024 43858 45253 46855 TCL: Reassign waters to push at step: 101000 PRESSURE: 352000 -372.271 49.5647 64.7456 -241.369 -372.328 -207.093 44.6051 -195.544 -354.065 GPRESSURE: 352000 -319.108 10.5679 105.588 -129.311 -418.277 -347.951 24.5777 -210.186 -272.452 PRESSAVG: 352000 -20.8873 -49.9631 -43.9292 -194.179 21.4692 -128.564 -113.013 -122.329 -7.3543 GPRESSAVG: 352000 -19.8601 -43.8403 -48.6479 -197.93 21.5312 -123.612 -121.667 -120.654 -11.389 TIMING: 352000 CPU: 2844.18, 0.0277523/step Wall: 2844.18, 0.0277523/step, 1.15634 hours remaining, 87899 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 352000 2783.3103 12080.0304 6349.2491 274.7482 -122228.7208 1763.0780 722.5362 0.0000 30771.5432 -67484.2252 299.6487 -67268.6450 -67273.3934 299.2739 -366.2215 -336.6125 460636.3867 -2.2575 -3.2393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 352000 WRITING COORDINATES TO DCD FILE AT STEP 352000 WRITING COORDINATES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 352050 118.537 -167.887 -238.585 -332.501 250.82 30.276 -348.358 -60.1098 449.729 GPRESSURE: 352050 204.542 -75.7629 -247.162 -271.432 351.983 67.9615 -311.941 -99.246 322.393 PRESSAVG: 352050 -50.6422 68.7083 -88.2176 -165.203 79.8453 -45.3151 -165.614 -64.8023 -4.13176 GPRESSAVG: 352050 -55.7096 66.0992 -89.7649 -164.3 77.2546 -58.7843 -146.198 -58.0381 -6.24632 ENERGY: 352050 2796.8437 12011.2351 6299.1401 236.4037 -122081.8754 1725.1816 722.3949 0.0000 30884.9452 -67405.7311 300.7530 -67190.0673 -67193.0866 300.5483 273.0287 292.9726 459382.3220 8.3571 5.0996 TCL: membrane dimensions at step 101100: {16.2034303323 -15.070688651} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4633 4768 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5713 5827 5836 5905 5968 9852 9858 9918 10062 10077 10140 10161 10224 10242 10245 10332 10389 10413 10431 10479 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15036 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25921 26899 28984 30867 30921 30945 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 TCL: Waters to push Down: 4444 4459 4468 4480 4585 4591 4603 4651 4654 4681 4702 4771 4777 4819 4855 4897 4948 4960 4966 5068 5182 5212 5323 5404 5425 5569 5809 9855 9894 9906 10113 10188 10248 10350 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 38197 39331 39829 40024 43858 45253 46855 TCL: Reassign waters to push at step: 101100 PRESSURE: 352100 -279.363 169.193 -283.502 288.554 87.2828 16.3907 -273.333 -42.0074 -177.076 GPRESSURE: 352100 -306.321 69.9874 -284.827 191.273 118.728 8.03772 -164.673 -61.8973 -101.373 PRESSAVG: 352100 -26.69 21.9081 -211.547 -24.5997 -74.2205 7.34619 -210.488 -81.8583 43.2469 GPRESSAVG: 352100 -26.9844 30.3406 -210.458 -27.6788 -73.1605 23.9198 -206.867 -98.0685 43.7913 ENERGY: 352100 2803.0876 12032.6224 6335.8506 266.1404 -121981.6788 1649.7511 695.9734 0.0000 30840.4912 -67357.7622 300.3201 -67144.4340 -67136.2933 299.0284 -123.0520 -96.3219 459534.3458 -19.2212 -18.7845 PRESSURE: 352150 180.086 -242.455 368.187 -272.181 20.4845 -195.445 375.584 -170.813 473.73 GPRESSURE: 352150 177.037 -313.191 345.504 -185.517 127.231 -190.409 392.216 -125.554 410.289 PRESSAVG: 352150 22.9791 27.8718 114.849 42.9758 27.4209 -115.26 137.615 -103.396 -3.62385 GPRESSAVG: 352150 21.5631 22.3777 108.465 44.9867 27.276 -126.125 135.573 -103.243 -1.11521 ENERGY: 352150 2654.6615 12182.3011 6325.1388 257.9616 -121971.5034 1806.7852 700.9906 0.0000 30753.6705 -67289.9941 299.4746 -67075.2036 -67071.2915 300.4932 224.7668 238.1857 460181.4059 15.5920 15.9080 TCL: membrane dimensions at step 101200: {16.193949262 -15.0526065857} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4630 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5611 5713 5737 5827 5836 5968 9852 9858 9918 10062 10077 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15804 15828 15882 18952 18979 18991 19126 19132 19270 19390 19528 19711 20485 20545 20818 21124 23452 23800 25804 25921 27976 28984 30867 30921 30945 32792 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4459 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4960 4966 5068 5182 5212 5323 5404 5425 5569 5809 9855 9906 9945 10113 10188 10248 10287 10350 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15045 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 37606 38197 39331 39829 40024 43387 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 101200 PRESSURE: 352200 -470.265 -22.0673 133.251 -178.685 451.499 118.216 159.272 109.053 466.009 GPRESSURE: 352200 -261.406 -48.6092 81.5396 -208.749 429.67 4.10672 85.493 245.021 381.381 PRESSAVG: 352200 -36.3174 -16.278 127.67 -102.86 -57.9598 13.972 170.087 8.90916 93.2295 GPRESSAVG: 352200 -27.8061 -9.57131 124.151 -106.079 -53.5934 17.8899 173.031 14.3934 84.2468 ENERGY: 352200 2772.6685 12077.0282 6288.8170 250.0701 -122323.5913 1972.4822 713.1488 0.0000 30909.3377 -67340.0387 300.9905 -67126.1172 -67119.2268 300.0927 149.0812 183.2152 459065.5392 -0.3492 0.9491 PRESSURE: 352250 56.8183 83.5691 -105.666 -168.413 -113.298 318.346 -67.9788 184.524 -74.4272 GPRESSURE: 352250 -87.8624 261.138 -4.7371 -196.71 -60.8323 268.328 -125.707 162.945 8.29455 PRESSAVG: 352250 49.8111 22.9893 40.4453 -194.581 72.6805 134.075 43.3304 69.2983 11.8912 GPRESSAVG: 352250 52.4824 29.8313 48.2857 -184.084 67.5361 127.585 35.3342 52.8738 19.3946 ENERGY: 352250 2809.9380 12041.9294 6331.5523 257.6200 -122341.6893 1937.3078 702.6457 0.0000 30972.3246 -67288.3715 301.6039 -67072.3478 -67075.2656 300.1622 -43.6358 -46.8001 459553.7515 44.7942 46.4711 TCL: membrane dimensions at step 101300: {16.1888550181 -15.0937606322} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4630 4633 4768 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5611 5713 5737 5800 5827 5836 5968 9852 9858 9918 10062 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15291 15324 15582 15633 15804 15828 15882 16215 18979 19126 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25921 26899 27439 27976 28984 30834 30867 30945 32792 34744 36642 36669 36720 39217 40930 43894 43945 44644 45706 46669 47077 47146 TCL: Waters to push Down: 4444 4459 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4909 4948 4960 4966 5068 5182 5323 5554 5569 5809 9855 9906 10113 10188 10248 10287 10350 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 19900 21346 21421 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 38197 39331 39829 40021 40024 43387 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 101300 PRESSURE: 352300 -528.313 347.434 -227.756 99.4124 114.199 158.006 -24.5806 62.3511 7.52511 GPRESSURE: 352300 -416.891 178.673 -84.3261 191.862 143.396 135.684 -17.6755 65.781 -51.0849 PRESSAVG: 352300 -31.6794 87.1819 -190.056 -168.5 61.213 139.88 -80.171 76.742 93.1459 GPRESSAVG: 352300 -42.0664 85.496 -196.324 -175.167 58.5365 130.602 -73.4938 91.3649 95.5167 ENERGY: 352300 2840.8415 12002.2532 6383.4311 250.6086 -122391.3112 1934.2462 746.2145 0.0000 30857.1221 -67376.5941 300.4820 -67158.8632 -67168.4080 300.5960 -135.5297 -108.1931 459365.1012 40.8932 37.3289 PRESSURE: 352350 -83.8326 -252.929 -417.034 -278.058 260.883 -109.502 -202.689 -260.964 -152.844 GPRESSURE: 352350 34.7879 -210.794 -440.546 -314.081 229.298 54.4235 -397.999 -128.357 -162.746 PRESSAVG: 352350 141.139 21.6662 -443.426 -127.465 55.1923 216.362 -139.396 27.5359 32.5557 GPRESSAVG: 352350 152.562 26.6713 -449.492 -134.724 56.0374 225.138 -139.09 30.982 26.951 ENERGY: 352350 2742.6018 12041.6678 6412.5092 244.4075 -122350.6907 1901.2745 746.0281 0.0000 30826.3229 -67435.8788 300.1821 -67219.4957 -67221.5132 300.8423 8.0689 33.7800 459160.9597 76.2957 78.5167 TCL: membrane dimensions at step 101400: {16.227786374 -15.133759968} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4633 4768 4834 4840 4888 4900 4915 5020 5056 5218 5281 5284 5422 5611 5713 5737 5800 5827 5836 5968 9852 9858 9918 10062 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15828 15882 16215 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25921 26899 27763 27976 28984 30867 30945 34717 34744 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47146 TCL: Waters to push Down: 4444 4459 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4960 4966 5068 5182 5323 5395 5569 5809 9855 9861 9906 10113 10188 10248 10287 10350 10383 10455 10461 10464 10560 10563 10584 10590 10596 10617 10698 10770 10818 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16104 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 19900 21346 21421 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 38197 39331 39829 40024 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 101400 PRESSURE: 352400 569.949 -168.987 205.22 87.6822 249.236 126.152 262.391 135.236 -185.945 GPRESSURE: 352400 435.994 -57.403 145.185 91.9389 259.046 95.3966 145.177 116.359 5.60683 PRESSAVG: 352400 -81.1123 -192.931 -140.856 -69.3482 13.2926 105.888 -62.6785 24.2648 1.02428 GPRESSAVG: 352400 -88.9337 -188.868 -147.737 -65.7621 16.3108 102.365 -70.8318 23.8487 6.61912 ENERGY: 352400 2783.5390 11983.1126 6353.1684 234.0901 -122535.2118 2100.0969 726.3883 0.0000 30977.4685 -67377.3481 301.6540 -67164.1539 -67156.4111 299.6231 211.0798 233.5489 458784.8399 -22.2651 -22.0013 PRESSURE: 352450 -201.63 104.751 -286.894 343.77 -262.601 -244.22 -303.905 -216.446 300.513 GPRESSURE: 352450 -122.001 96.4719 -119.699 135.781 -213.264 -143.99 -258.021 -160.206 280.235 PRESSAVG: 352450 -74.6317 -193.783 -110.343 73.5184 36.4659 -111.457 -58.4685 -57.7876 13.8077 GPRESSAVG: 352450 -79.1475 -199.145 -101.938 70.9344 38.6663 -114.471 -57.6443 -58.5051 12.6955 ENERGY: 352450 2783.2441 12071.2626 6374.5846 254.4316 -122472.1701 1811.0828 709.1972 0.0000 30968.6989 -67499.6683 301.5686 -67281.1556 -67291.0191 301.0598 -54.5730 -18.3432 459520.9947 -8.1194 -9.2619 TCL: membrane dimensions at step 101500: {16.2499607077 -15.1308306069} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4633 4768 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9918 10062 10077 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15291 15324 15582 15633 15768 15804 15828 15882 16215 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25921 26899 27763 27976 28984 30867 30945 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47146 TCL: Waters to push Down: 4444 4468 4480 4585 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4960 4966 5068 5182 5323 5395 5425 5569 5809 9855 9861 9894 9906 10113 10188 10248 10287 10290 10350 10455 10461 10464 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15711 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 39331 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 101500 PRESSURE: 352500 -554.766 220.28 556.662 88.0422 182.064 327.962 340.569 261.526 9.92038 GPRESSURE: 352500 -583.698 478.681 542.67 -41.1125 211.72 332.419 324 346.7 81.7067 PRESSAVG: 352500 34.4016 24.2553 44.9762 54.5934 0.507629 141.585 -107.238 74.8525 64.755 GPRESSAVG: 352500 40.4908 25.627 47.9207 58.6434 -1.02456 140.295 -102.983 68.5207 59.6748 TIMING: 352500 CPU: 2858.11, 0.0278585/step Wall: 2858.11, 0.0278585/step, 1.1569 hours remaining, 87815 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 352500 2782.6206 11987.5929 6373.0443 260.0757 -122239.7091 1807.2423 716.5044 0.0000 30859.6189 -67453.0101 300.5063 -67240.2058 -67233.3873 300.0594 -120.9273 -96.7570 459757.8015 33.2214 33.0470 PRESSURE: 352550 238.685 66.0323 -94.1797 -50.9276 -78.4202 94.802 -119.397 -114.808 416.256 GPRESSURE: 352550 165.279 123.63 -42.9453 -117.437 18.5022 261.248 -129.187 -142.909 463.295 PRESSAVG: 352550 38.0255 -54.3952 98.5338 -143.867 -55.7738 148.934 -57.6271 31.4819 26.5304 GPRESSAVG: 352550 32.6719 -51.6717 108.19 -149.407 -53.8829 149.278 -58.0883 38.451 28.0063 ENERGY: 352550 2827.9812 11993.7950 6372.6870 248.9871 -122069.1472 1661.2705 736.5566 0.0000 30691.1596 -67536.7102 298.8659 -67323.2776 -67318.5041 299.7556 192.1734 215.6921 460048.7715 2.9274 2.2651 TCL: membrane dimensions at step 101600: {16.245069016 -15.1194387349} TCL: Waters to push Up: 4435 4453 4540 4564 4594 4633 4669 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 10062 10077 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15291 15324 15582 15633 15768 15828 15882 16215 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25921 26899 27763 28984 30867 30945 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4960 4966 5068 5182 5221 5323 5395 5425 5569 5809 9855 9861 9906 9945 10113 10188 10248 10287 10290 10350 10455 10461 10464 10560 10584 10590 10596 10617 10698 10770 10818 10821 10977 11004 14913 14949 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 39331 39829 43387 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 101600 PRESSURE: 352600 -388.696 60.4729 15.4809 -126.851 56.9929 -17.571 115.022 -304.554 -567.71 GPRESSURE: 352600 -358.751 108.297 41.1698 -122.958 -37.907 96.2567 111.668 -345.028 -449.896 PRESSAVG: 352600 23.8116 -66.7069 -127.477 -211.801 23.3773 161.545 -86.6115 -126.083 62.8258 GPRESSAVG: 352600 19.1612 -94.9523 -145.279 -211.077 17.2169 167.34 -85.3606 -134.352 75.0688 ENERGY: 352600 2803.9306 11916.9699 6253.8758 269.0713 -122218.7139 1822.5560 728.1706 0.0000 30971.0430 -67453.0966 301.5914 -67235.3994 -67247.6274 299.7684 -299.8045 -282.1848 460277.9855 36.6715 37.1490 PRESSURE: 352650 -62.2706 -106.616 -70.0807 -312.101 -40.074 88.0282 -205.969 -139.972 314.763 GPRESSURE: 352650 56.3688 -50.4198 -61.4455 -377.253 -64.9553 169.946 -134.194 -92.0831 279.112 PRESSAVG: 352650 -1.48424 -104.143 -154.112 -303.551 4.38934 135.965 -167.802 -91.3928 -67.8006 GPRESSAVG: 352650 7.7941 -82.809 -149.541 -300.639 4.24234 142.038 -167.964 -97.7947 -75.7 ENERGY: 352650 2715.1727 11878.5522 6361.0569 256.1753 -122287.4636 1975.1058 719.0777 0.0000 30903.8864 -67478.4366 300.9374 -67265.8731 -67259.3594 300.1249 70.8062 90.1751 460520.6801 -21.6318 -21.2212 TCL: membrane dimensions at step 101700: {16.2424036535 -15.1763542341} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4633 4660 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15291 15324 15441 15582 15633 15804 15828 15882 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26899 27763 28984 30867 30921 30945 34744 36669 36720 39217 40930 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4603 4651 4654 4681 4702 4741 4771 4777 4789 4819 4855 4897 4948 4960 4966 4996 5068 5182 5221 5323 5395 5425 5569 5809 9855 9861 9906 10188 10248 10287 10350 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16104 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 37606 38197 39331 39829 40024 43387 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 101700 PRESSURE: 352700 -504.544 496.524 114.699 455.125 84.235 179.286 172.682 118.875 -690.897 GPRESSURE: 352700 -533.465 468.965 68.2115 361.324 115.232 291.803 152.228 -36.5046 -651.734 PRESSAVG: 352700 7.12715 280.451 31.3345 123.658 -72.2159 119.386 13.3172 -54.8186 -11.9675 GPRESSAVG: 352700 4.02878 275.485 32.0816 116.85 -73.0853 116.492 20.5128 -53.0582 -13.7564 ENERGY: 352700 2794.7497 11877.3255 6300.2575 257.1669 -122085.3827 1776.2268 751.4984 0.0000 30831.4437 -67496.7142 300.2320 -67280.0906 -67292.0111 299.6551 -370.4020 -356.6557 460764.4516 -25.6854 -27.6043 PRESSURE: 352750 350.017 287.56 -346.654 454.453 539.92 -483.109 -43.3621 -187.01 -134.718 GPRESSURE: 352750 410.117 254.275 -365.977 580.092 455.226 -502.602 -103.86 -157.563 -119.37 PRESSAVG: 352750 80.8754 236.969 -150.57 308.389 52.2835 -119.649 26.0619 -14.2581 -18.929 GPRESSAVG: 352750 71.91 240.008 -145.076 315.817 47.7295 -123.733 19.2722 -6.36819 -6.55333 ENERGY: 352750 2801.5033 11986.4033 6277.2360 243.2549 -122320.8474 1846.0678 708.5374 0.0000 30791.1359 -67666.7089 299.8395 -67453.5709 -67449.6483 299.7568 251.7396 248.6577 459615.9569 38.0767 37.6954 TCL: membrane dimensions at step 101800: {16.2291024387 -15.1439904727} TCL: Waters to push Up: 4435 4453 4540 4594 4633 4660 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5713 5785 5827 5836 5968 9852 9858 9918 10062 10140 10161 10200 10224 10236 10245 10332 10389 10413 10416 10431 10479 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 16215 18979 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25852 25921 26899 27763 28984 30834 30867 30945 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4789 4819 4855 4897 4948 4960 4966 4996 5068 5182 5323 5569 5809 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16104 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 37606 38197 39331 40021 40024 43387 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 101800 PRESSURE: 352800 110.312 -296.716 44.308 -132.716 -27.962 110.669 313.288 330.855 141.463 GPRESSURE: 352800 311.562 -203.391 -61.0495 -128.398 -172.421 348.097 228.475 292.74 178.303 PRESSAVG: 352800 -0.419111 -19.7226 -86.099 150.301 -52.2296 -199.909 265.019 93.479 -17.9372 GPRESSAVG: 352800 0.298537 -10.2673 -89.4831 141.669 -46.9804 -193.655 277.623 90.8118 -29.8032 ENERGY: 352800 2763.8994 11938.6341 6334.8313 252.2099 -122227.9999 1842.6272 734.1058 0.0000 30752.1997 -67609.4926 299.4603 -67398.9110 -67387.0514 298.7200 74.6046 105.8146 459969.5630 -23.5286 -25.4950 PRESSURE: 352850 483.72 -252.734 5.52242 -165.781 -234.337 -194.948 -183.421 1.99764 -364.526 GPRESSURE: 352850 421.118 -143.638 -35.8511 -293.791 -139.128 -272.039 -215.879 -24.9866 -301.07 PRESSAVG: 352850 -40.0706 -86.678 -226.238 45.2778 47.7871 -101.569 -115.475 156.687 -56.2158 GPRESSAVG: 352850 -45.797 -94.9456 -231.522 57.2534 53.293 -103.448 -117.837 166.388 -56.8738 ENERGY: 352850 2736.0418 11901.1832 6339.9858 258.6323 -121971.5196 1744.5377 710.6292 0.0000 30657.3703 -67623.1393 298.5369 -67409.5557 -67408.5864 298.5874 -38.3809 -6.3599 460033.6355 -16.1664 -16.4593 TCL: membrane dimensions at step 101900: {16.1938735947 -15.0948380037} TCL: Waters to push Up: 4435 4453 4540 4594 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5713 5785 5827 5836 5905 5968 9852 9858 9882 9918 10062 10140 10161 10200 10224 10236 10245 10332 10389 10413 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15324 15582 15633 15828 15882 16086 16215 18979 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25921 26899 27763 27976 28984 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4789 4819 4855 4897 4909 4948 4960 4966 4996 5068 5182 5200 5221 5323 5425 5569 5809 9855 9906 9945 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 16104 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 37606 39331 39829 43387 43858 44842 45253 46855 TCL: Reassign waters to push at step: 101900 PRESSURE: 352900 -120.223 -209.691 -204.257 -289.86 -150.636 -59.5258 -697.764 -245.198 317.408 GPRESSURE: 352900 -69.7066 -246.08 -122.156 -229.986 -176.257 -95.918 -677.81 -211.862 329.024 PRESSAVG: 352900 139.347 -212.92 95.0478 -203.73 -14.2191 -257.208 -329.839 -284.19 10.7176 GPRESSAVG: 352900 138.665 -218.608 98.5626 -210.619 -25.6056 -263.928 -330.953 -297.754 17.5725 ENERGY: 352900 2746.7700 11902.8223 6309.3367 251.7246 -121761.0522 1551.3346 715.2521 0.0000 30686.3072 -67597.5047 298.8187 -67388.5148 -67369.9684 299.0190 15.5164 27.6870 459931.2160 45.2818 43.5441 PRESSURE: 352950 306.346 -4.28511 453.718 -120.373 -136.382 383.948 84.5149 127.036 142.059 GPRESSURE: 352950 281.696 19.7953 440.289 -69.1132 -90.4762 431.539 107.284 147.996 156.759 PRESSAVG: 352950 6.5032 -28.0971 297.192 -134.499 -44.594 121.981 -140.221 -88.0223 -40.9439 GPRESSAVG: 352950 13.5897 -22.2663 287.26 -128.177 -48.3064 122.971 -134.551 -75.3382 -45.5727 ENERGY: 352950 2769.7861 11972.6409 6274.1848 260.6774 -122264.5558 2051.6463 722.9972 0.0000 30679.2277 -67533.3954 298.7497 -67319.6083 -67319.1519 299.0974 104.0073 115.9929 460006.6054 -26.3449 -26.7631 TCL: membrane dimensions at step 102000: {16.2266369838 -15.0591583997} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5713 5785 5827 5836 5968 9852 9858 9882 9918 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10416 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15120 15132 15165 15225 15324 15582 15633 15804 15882 16215 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25852 25921 26899 27439 28984 30867 30945 32708 32792 34744 36642 36669 36720 39217 40930 43003 43945 44644 45706 47077 47146 47149 TCL: Waters to push Down: 4444 4468 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4960 4966 4996 5068 5182 5200 5221 5323 5425 5569 5677 5809 9855 9894 9906 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 30876 30882 32822 34732 36588 36657 37606 39331 39829 43858 44842 45253 46834 TCL: Reassign waters to push at step: 102000 WRITING COORDINATES TO DCD FILE AT STEP 353000 WRITING COORDINATES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 353000 62.1851 350.205 7.37212 -34.202 322.584 332.473 -22.6944 -55.8712 -88.7935 GPRESSURE: 353000 20.4095 255.48 59.4286 -139.113 324.426 196.666 118.8 4.66135 32.7515 PRESSAVG: 353000 -61.1823 287.454 163.54 6.32186 -18.7909 328.06 -2.07246 -16.6855 -63.0976 GPRESSAVG: 353000 -66.5588 291.308 162.84 -2.71303 -15.5745 327.685 -6.2209 -25.382 -56.3367 TIMING: 353000 CPU: 2872.09, 0.0279677/step Wall: 2872.09, 0.0279677/step, 1.15755 hours remaining, 88025 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 353000 2780.5906 12014.0394 6350.7489 245.6282 -122189.8548 1954.7496 717.2330 0.0000 30728.2601 -67398.6050 299.2272 -67184.7583 -67185.4509 300.6933 98.6585 125.8624 460021.6178 -47.6902 -46.1567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 353000 PRESSURE: 353050 154.264 218.881 254.389 103.889 221.132 427.803 488.535 296.833 162.524 GPRESSURE: 353050 228.689 64.5131 79.7273 218.241 194.216 469.227 537.655 332.833 166.902 PRESSAVG: 353050 29.7911 318.884 12.697 78.4584 63.252 356.086 100.34 90.4704 -82.7774 GPRESSAVG: 353050 42.6824 310.711 19.0161 80.7107 55.779 350.835 100.169 92.0891 -86.4839 ENERGY: 353050 2753.0697 11987.0569 6273.6124 258.5986 -122007.6531 1777.3834 719.4552 0.0000 30909.3503 -67329.1265 300.9906 -67117.1626 -67111.2400 300.5350 179.3067 196.6020 459657.6359 3.4219 3.9925 TCL: membrane dimensions at step 102100: {16.226471364 -15.0191651175} TCL: Waters to push Up: 4435 4453 4540 4564 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9918 10062 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15030 15120 15132 15165 15225 15324 15441 15582 15633 15804 15828 15882 16215 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 23452 23800 25804 25852 25921 26899 27439 27976 28984 30867 30921 30945 32708 34744 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4960 4966 4996 5068 5182 5221 5323 5425 5569 5584 5809 9855 9906 9939 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 30876 30882 30969 32822 34726 34732 36588 36657 39331 39829 43387 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 102100 PRESSURE: 353100 -345.798 -41.8813 -364.469 -148.391 -268.23 52.0527 -27.5074 126.095 -66.5563 GPRESSURE: 353100 -419.947 -2.19211 -450.233 -153.042 -156.06 63.1063 269.356 197.308 -32.8248 PRESSAVG: 353100 16.984 69.5713 -64.851 -42.6219 29.9876 156.449 232.714 173.172 -83.8682 GPRESSAVG: 353100 18.1753 71.1274 -68.2922 -43.2501 39.8647 165.031 234.721 164.972 -85.4822 ENERGY: 353100 2752.8165 11964.9536 6290.5169 257.5979 -122112.7720 1718.6971 716.6768 0.0000 30959.0708 -67452.4425 301.4748 -67237.8463 -67235.1246 299.7211 -226.8612 -202.9437 459293.4994 -12.2988 -9.1474 PRESSURE: 353150 -50.938 -581.358 62.6011 -556.802 55.0182 -288.289 94.3375 -350.562 -14.8707 GPRESSURE: 353150 -24.6135 -561.437 -144.469 -589.233 118.738 -262.647 157.04 -233.503 11.1333 PRESSAVG: 353150 -26.0026 -45.8027 -119.869 -153.586 20.9091 -225.845 103.968 -253.704 6.5895 GPRESSAVG: 353150 -21.3981 -40.8147 -126.634 -161.696 16.97 -235.347 112.368 -255.953 1.51177 ENERGY: 353150 2774.2200 12064.8853 6289.7781 254.0294 -122066.9608 1751.5657 719.6464 0.0000 30754.8874 -67457.9484 299.4865 -67240.8674 -67249.5433 299.8383 -3.5968 35.0860 459451.9762 0.4987 -0.9721 TCL: membrane dimensions at step 102200: {16.2649338104 -15.0306013281} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5611 5713 5827 5836 5968 9852 9858 9918 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15324 15441 15582 15633 15804 15828 15882 16215 18979 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25852 25921 26899 27439 27976 28984 30867 30921 30945 34744 36669 36720 39217 40294 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4789 4819 4855 4897 4948 4960 4966 4996 5068 5182 5221 5323 5425 5569 5809 5875 9855 9861 9906 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19147 19183 19195 19234 19246 19333 19357 19411 19468 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26293 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 39331 43387 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 102200 PRESSURE: 353200 -376.437 -364.125 -144.253 -245.713 -126.356 -368.132 -189.688 -426.989 98.8089 GPRESSURE: 353200 -287.418 -300.871 -141.605 -193.436 -128.342 -391.391 -280.466 -457.153 114.352 PRESSAVG: 353200 89.0513 -285.173 133.752 -183.622 -1.78208 -120.029 38.4981 -167.271 37.3913 GPRESSAVG: 353200 89.8893 -280.758 142.442 -177.915 -6.31689 -119.345 23.9252 -167.931 45.6089 ENERGY: 353200 2808.2362 12108.2872 6346.9758 265.2010 -122109.4125 1811.1908 726.3004 0.0000 30643.8041 -67399.4170 298.4048 -67183.7247 -67190.8113 299.7519 -134.6612 -100.4691 459504.4114 41.5535 43.0604 PRESSURE: 353250 -67.6865 68.6608 -73.7679 123.258 105.853 179.357 -35.7159 266.32 3.63915 GPRESSURE: 353250 -27.3998 -50.3684 -44.0049 28.2637 89.0159 243.59 -31.6015 219.427 85.9101 PRESSAVG: 353250 -49.0482 -214.074 6.84389 -123.028 -53.5667 -72.4403 -10.7739 -28.8992 -2.8538 GPRESSAVG: 353250 -47.6984 -212.612 0.455504 -124.861 -50.5677 -79.0081 -9.51688 -28.8593 -2.94316 ENERGY: 353250 2803.2937 11985.0893 6307.1139 252.9460 -121998.5742 1865.8713 738.8235 0.0000 30788.6249 -67256.8116 299.8150 -67043.0177 -67041.3036 300.6025 13.9351 49.1754 460160.8703 -35.1562 -33.7364 TCL: membrane dimensions at step 102300: {16.2742570079 -15.0878718292} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9918 10062 10140 10161 10200 10224 10236 10245 10332 10389 10413 10431 10479 10575 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15324 15441 15582 15633 15804 15828 15882 16086 16215 18979 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26899 27439 27976 28984 30867 30921 30945 34744 36669 36720 39217 40930 44644 45706 47077 TCL: Waters to push Down: 4444 4459 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4960 4966 4996 5068 5182 5221 5323 5425 5569 5809 5875 9855 9906 10113 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10770 10818 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 32822 34732 36588 36657 38197 39331 39829 43387 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 102300 PRESSURE: 353300 -627.636 -96.5109 213.599 -42.8538 -119.154 -22.1859 117.802 -44.5897 -591.493 GPRESSURE: 353300 -555.489 3.26674 123.762 44.1913 -128.411 65.1434 101.907 -144.599 -637.44 PRESSAVG: 353300 50.796 -65.4332 199.685 -56.4573 21.6573 136.114 146.844 176.384 34.3063 GPRESSAVG: 353300 50.1207 -60.6109 207.339 -45.2184 23.3326 165.757 156.533 174.268 36.4661 ENERGY: 353300 2838.2468 12157.2879 6303.6330 246.2982 -121787.5453 1515.8088 730.9351 0.0000 30693.2394 -67302.0960 298.8862 -67086.3142 -67087.8301 300.4473 -446.0947 -440.4467 461059.5629 35.5866 36.6398 PRESSURE: 353350 62.2984 54.5392 169.202 5.11143 204.77 356.175 -12.1785 213.705 -161.605 GPRESSURE: 353350 54.1157 -78.3961 197.09 71.1887 211.716 324.581 67.7629 55.7935 -56.4302 PRESSAVG: 353350 -21.0035 -82.1093 119.589 -28.6754 -92.0704 144.734 -10.7591 68.7666 74.1661 GPRESSAVG: 353350 -23.1643 -77.9992 114.493 -24.8833 -98.5882 130.833 -9.62038 75.0002 76.3738 ENERGY: 353350 2741.7694 11993.8624 6245.9841 262.6810 -121930.4900 1719.0215 707.1243 0.0000 30862.7750 -67397.2725 300.5371 -67184.5227 -67177.0728 299.8780 35.1543 69.8006 460291.5106 -12.9693 -15.1262 TCL: membrane dimensions at step 102400: {16.2900078971 -15.1150443029} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5713 5737 5785 5800 5827 5836 5968 9852 9858 9918 10062 10140 10161 10200 10224 10236 10242 10245 10275 10332 10389 10413 10416 10431 10479 10575 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 15030 15120 15132 15165 15324 15441 15582 15633 15804 15828 16086 16215 18952 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26899 27976 30867 30921 30945 34744 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4960 4966 4996 5068 5182 5221 5323 5425 5554 5569 5584 5809 9855 9906 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10770 10818 10821 10977 11004 14913 14949 14955 15102 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 32822 34732 36588 36657 37606 38197 39331 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 102400 PRESSURE: 353400 -587.148 68.6164 -74.5463 -91.445 119.944 566.812 48.8785 225.95 -303.766 GPRESSURE: 353400 -496.559 25.6014 -196.247 -354.672 162.148 686.825 -32.6251 330.967 -345.087 PRESSAVG: 353400 31.9631 92.9408 160.501 -71.2092 34.5235 342.489 69.2008 98.1559 0.381833 GPRESSAVG: 353400 35.7729 72.9181 172.223 -90.0166 30.55 356.426 58.4583 90.6912 0.00921538 ENERGY: 353400 2855.4810 12076.4066 6288.6277 243.3402 -122043.4258 1774.8527 715.4371 0.0000 30730.4213 -67358.8592 299.2482 -67141.7019 -67149.8400 300.1415 -256.9900 -226.4991 461049.9154 22.2895 22.1107 PRESSURE: 353450 221.742 139.855 -331.192 34.665 139.64 455.988 -22.2656 411.185 -228.222 GPRESSURE: 353450 331.956 115.736 -172.758 155.463 43.2001 419.072 54.4595 173.336 -194.154 PRESSAVG: 353450 27.8342 -32.7459 -276.048 -211.761 -17.6416 390.438 -27.5927 133.258 -53.8227 GPRESSAVG: 353450 32.0136 -22.9522 -272.941 -194.463 -16.285 374.89 -25.407 139.628 -57.9315 ENERGY: 353450 2759.6862 11955.9951 6280.3349 253.9881 -121999.5909 1854.5876 712.9760 0.0000 30859.7338 -67322.2892 300.5075 -67108.4952 -67104.1347 299.9094 44.3865 60.3342 460213.9793 -14.5434 -14.0676 TCL: membrane dimensions at step 102500: {16.3075149213 -15.129799467} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5713 5737 5785 5827 5836 5968 9852 9858 9918 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10671 10740 10779 14871 14874 14880 14925 14928 14967 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 16086 16215 18952 18979 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26899 27976 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4582 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4966 4996 5068 5182 5221 5323 5425 5569 5809 9855 9906 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10770 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 32822 32855 34726 34732 36588 36657 37606 39331 39532 43387 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 102500 PRESSURE: 353500 -696.579 28.5426 -120.436 120.505 -40.6871 -538.33 126.739 -57.207 -613.628 GPRESSURE: 353500 -789.094 -60.4797 23.9648 232.976 82.7323 -389.123 26.6745 -91.2672 -604.21 PRESSAVG: 353500 26.0024 -6.91266 -65.8071 47.7301 0.290542 -289.407 201.195 -37.3114 -31.1186 GPRESSAVG: 353500 26.7065 -4.9683 -67.347 43.2825 -2.44732 -285.252 209.167 -41.2439 -32.5994 TIMING: 353500 CPU: 2885.98, 0.0277685/step Wall: 2885.98, 0.0277685/step, 1.14545 hours remaining, 87773 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 353500 2804.2503 12061.2344 6309.8083 246.9028 -122158.5462 1798.3097 711.2128 0.0000 30846.1106 -67380.7173 300.3748 -67163.5941 -67171.4291 300.5307 -450.2979 -436.8573 460082.1245 -1.6085 -2.7801 PRESSURE: 353550 128.121 365.574 576.143 451.149 459.888 57.0663 698.146 299.76 343.152 GPRESSURE: 353550 145.767 367.151 397.158 403.002 468.114 178.317 717.195 165.684 367.322 PRESSAVG: 353550 51.3268 -26.0342 8.72199 105.748 117.201 -389.043 209.744 60.2923 29.9073 GPRESSAVG: 353550 51.2789 -18.3621 2.68354 93.1947 122.803 -386.465 198.809 53.4171 26.0711 ENERGY: 353550 2794.5635 11920.1387 6291.6159 245.2511 -122390.6531 2062.7873 722.5197 0.0000 31031.2449 -67322.5320 302.1776 -67108.4350 -67101.2582 301.2837 310.3873 327.0676 458868.6706 66.1450 66.7175 TCL: membrane dimensions at step 102600: {16.3148007108 -15.1055189719} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5713 5737 5785 5800 5827 5836 5968 9852 9858 9918 10062 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10431 10479 10575 10671 10740 10779 14871 14874 14880 14925 14928 14967 15030 15054 15120 15132 15165 15267 15324 15582 15633 15804 15828 15882 16086 16215 18952 18979 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25921 26899 27976 30867 30921 30945 34744 36558 36669 36720 39217 40930 44644 45706 47077 TCL: Waters to push Down: 4444 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4960 4966 4996 5068 5182 5221 5323 5425 5554 5569 5677 5809 9855 9906 9945 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10770 10821 10977 11004 14913 14949 14955 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 26110 26497 27346 27514 28240 30876 30882 32822 34726 34732 36588 36657 37606 39331 43387 43858 44842 45253 46834 46855 TCL: Reassign waters to push at step: 102600 PRESSURE: 353600 168.473 87.3684 283.633 -241.543 -367.667 350.447 155.46 183.863 -412.167 GPRESSURE: 353600 176.162 184.152 259.724 -183.552 -373.98 299.231 70.0482 216.152 -343.288 PRESSAVG: 353600 -12.0315 138.366 143.774 -25.1355 -0.881904 145.322 99.9483 172.692 23.8721 GPRESSAVG: 353600 -19.1474 143.895 150.886 -19.9779 3.09953 140.062 104.54 184.625 24.4373 ENERGY: 353600 2726.4051 11888.5008 6295.7236 255.4853 -122134.8881 1914.0652 713.2086 0.0000 31148.4305 -67193.0691 303.3188 -66977.0183 -66976.9464 301.0414 -203.7874 -180.3684 459701.8408 3.6529 2.7965 PRESSURE: 353650 182.466 -8.40094 186.964 -449.174 296.946 611.907 -24.9466 244.232 169.796 GPRESSURE: 353650 255.405 -57.8742 184.074 -296.885 261.548 614.598 -20.4192 173.47 262.446 PRESSAVG: 353650 -26.709 158.626 145.194 -240.537 40.2244 288.512 3.71101 -2.69056 -87.9021 GPRESSAVG: 353650 -22.3327 151.938 147.89 -231.561 37.6788 295.933 13.8188 -8.17267 -86.4277 ENERGY: 353650 2756.6007 12039.9272 6348.5443 258.1076 -122250.6596 1988.9965 734.8022 0.0000 30908.4481 -67215.2330 300.9818 -66998.5458 -66997.8368 302.1455 216.4024 259.7996 459984.1862 -24.7955 -23.6939 TCL: membrane dimensions at step 102700: {16.3405698079 -15.1364593165} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5533 5611 5713 5737 5785 5800 5827 5836 5968 9852 9858 9882 9918 10050 10062 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10431 10479 10575 10671 10779 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16215 18952 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25921 26512 26899 27763 27976 30867 30921 30945 34744 36558 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4966 4996 5068 5182 5200 5221 5323 5425 5554 5569 5584 5677 5809 9855 9906 9909 9945 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10770 10821 10977 11004 14913 14949 14955 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19477 19678 19744 19771 19876 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 28240 30876 30882 32822 34726 34732 36588 36657 37606 39331 43387 43858 44842 46855 TCL: Reassign waters to push at step: 102700 PRESSURE: 353700 131.776 253.823 354.43 -323.142 229.776 394.177 81.6578 232.785 160.367 GPRESSURE: 353700 39.5126 190.818 277.295 -364.876 311.222 403.665 -12.1739 220.922 214.876 PRESSAVG: 353700 -10.0654 89.7033 122.025 -402.272 -64.9224 282.134 -112.46 62.9291 -76.4654 GPRESSAVG: 353700 -15.2233 92.5649 126.371 -399.631 -62.5921 290.057 -114.271 66.1908 -78.5989 ENERGY: 353700 2685.0802 12111.2282 6292.6733 252.3451 -122519.3241 2279.0737 742.6535 0.0000 30831.2960 -67324.9741 300.2305 -67109.2586 -67106.8747 301.0130 173.9731 188.5368 460653.8592 -50.4844 -52.1381 PRESSURE: 353750 -630.892 -132.101 85.0653 -158.522 258.571 493.905 11.5226 219.612 -255.413 GPRESSURE: 353750 -667.853 -147.505 191.625 -88.6951 299.316 467.962 36.1017 231.191 -160.399 PRESSAVG: 353750 63.0824 188.417 121.122 -154.201 -20.3398 273.631 1.28013 124.22 -80.3085 GPRESSAVG: 353750 56.566 174.083 124.365 -150.532 -14.2505 260.644 1.39014 134.203 -76.9942 ENERGY: 353750 2812.2656 11931.8020 6269.6599 259.4403 -122149.5772 1884.2141 732.0571 0.0000 30833.5724 -67426.5657 300.2527 -67210.9685 -67208.1638 300.8009 -209.2444 -176.3124 460721.6807 -12.5220 -11.5596 TCL: membrane dimensions at step 102800: {16.3185095358 -15.1422861129} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4792 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9918 9990 10050 10062 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10431 10479 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15324 15441 15582 15633 15804 15828 15882 16215 18952 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 21280 23452 23800 25804 25921 26512 26899 27439 27976 30834 30867 30945 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4582 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4789 4819 4855 4897 4960 4966 4996 5068 5182 5221 5425 5554 5569 5584 5677 5809 9855 9906 9945 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10770 10821 10977 11004 14913 14949 14955 15102 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 15711 15756 15825 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19150 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 27514 28240 30876 30882 32822 32855 34726 34732 36588 36657 37606 39070 39331 43387 43858 44842 45253 46855 TCL: Reassign waters to push at step: 102800 PRESSURE: 353800 49.1622 -366.397 90.7508 260.407 254.216 466.274 -3.60295 166.728 262.502 GPRESSURE: 353800 143.667 -373.284 99.3461 175.042 147.074 450.066 94.4647 -30.8968 322.858 PRESSAVG: 353800 -50.7699 -371.814 144.657 -13.6722 66.8941 386.262 118.213 24.7726 31.7781 GPRESSAVG: 353800 -41.1137 -355.623 138.846 -23.1271 61.8177 379.434 123.924 12.7192 34.8057 ENERGY: 353800 2756.0440 11921.0785 6318.3327 245.9110 -122332.4859 2042.9780 733.3159 0.0000 30756.4873 -67558.3385 299.5021 -67343.9434 -67337.1209 300.3808 188.6267 204.5332 460461.5096 15.9674 18.5032 PRESSURE: 353850 261.021 -27.4984 -150.118 508.774 -378.619 -47.9736 -286.387 25.1237 -490.411 GPRESSURE: 353850 187.026 -269.221 -179.434 480.707 -273.093 -11.0782 -207.006 -12.6569 -457.95 PRESSAVG: 353850 -9.63032 -436.913 95.0503 213.983 -39.8972 107.917 1.16425 17.6653 43.9307 GPRESSAVG: 353850 -6.93635 -450.948 96.3643 211.406 -43.7278 119.612 0.899926 16.5133 41.7928 ENERGY: 353850 2723.9664 11986.8633 6338.8661 251.3513 -122363.1200 1961.5410 763.1532 0.0000 30690.5898 -67646.7888 298.8604 -67432.8927 -67427.7086 299.6262 -202.6697 -181.3393 460471.4117 -1.8656 -2.9571 TCL: membrane dimensions at step 102900: {16.3461949187 -15.1368252693} TCL: Waters to push Up: 4435 4453 4540 4594 4633 4768 4792 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9918 9990 10050 10062 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10416 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15267 15324 15441 15582 15633 15804 15828 15882 16086 16215 18952 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 21280 23800 25804 25921 26899 27976 30867 30945 32708 32792 34744 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4966 4996 5068 5182 5200 5221 5323 5425 5569 5584 5677 5809 9855 9906 9945 10188 10248 10287 10350 10383 10455 10461 10464 10509 10545 10560 10584 10590 10596 10617 10698 10770 10821 10977 11004 14913 14949 14955 14994 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 39331 43387 43858 44842 TCL: Reassign waters to push at step: 102900 PRESSURE: 353900 -103.56 -60.8635 31.4102 -303.102 -575.556 -737.744 -67.6293 -183.989 -262.681 GPRESSURE: 353900 -68.866 43.9957 102.53 -386.268 -499.822 -834.75 -133.579 -59.8013 -203.005 PRESSAVG: 353900 75.9149 -138.548 97.8403 25.0496 -36.7166 -352.383 -27.3231 51.4593 -63.4921 GPRESSAVG: 353900 80.8482 -136.134 94.9045 35.9332 -37.5311 -364.543 -21.2706 58.7578 -58.5799 ENERGY: 353900 2724.8020 11908.7239 6314.4641 246.8259 -122061.9388 1735.5634 747.5948 0.0000 30712.1902 -67671.7745 299.0707 -67457.7772 -67458.0020 298.7008 -313.9325 -257.2311 460654.7871 -8.0980 -5.0876 PRESSURE: 353950 534.199 258.232 -309.51 -337.776 109.516 -270.716 -247.639 347.185 192.579 GPRESSURE: 353950 502.462 172.848 -122.565 -455.495 170.444 -292.858 -370.347 338.475 234.331 PRESSAVG: 353950 63.639 212.786 -295.62 -242.512 -21.6827 -524.819 -286.226 102.843 -69.9756 GPRESSAVG: 353950 53.7333 214.655 -292.526 -256.752 -9.23215 -520.665 -276.862 108.356 -75.1521 ENERGY: 353950 2719.9390 11934.2378 6342.0087 249.2579 -122436.0485 2026.9759 726.3051 0.0000 30659.3238 -67778.0003 298.5559 -67566.3625 -67560.2282 298.6046 278.7646 302.4122 460057.5552 -9.3397 -10.2170 TCL: membrane dimensions at step 103000: {16.2832087415 -15.163404335} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5533 5611 5713 5785 5800 5827 5836 5968 9852 9858 9918 9990 10062 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15036 15054 15120 15132 15165 15324 15441 15582 15633 15828 15882 16086 16215 18952 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25921 26899 27763 27976 30834 30867 30921 30945 32792 34744 36642 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4522 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4966 4996 5068 5182 5221 5323 5425 5554 5569 5584 5677 5809 5875 9855 9906 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15102 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 19030 19060 19123 19150 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 27514 28240 30876 30882 32822 32855 34726 34732 36588 36657 37606 39331 43387 43858 44842 45253 46834 TCL: Reassign waters to push at step: 103000 WRITING COORDINATES TO DCD FILE AT STEP 354000 WRITING COORDINATES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 354000 -574.178 210.184 -382.913 -22.2209 -151.508 -51.0691 -140.762 102.777 -260.344 GPRESSURE: 354000 -458.474 282.065 -529.073 -26.0357 -151.423 -55.4141 -173.847 20.3158 -308.004 PRESSAVG: 354000 -16.7412 153.654 -336.696 -276.385 -103.648 -352.201 -182.707 19.692 78.3653 GPRESSAVG: 354000 -9.15349 155.039 -340.415 -272.749 -110.439 -344.38 -190.035 9.00406 68.4578 TIMING: 354000 CPU: 2900.03, 0.0281046/step Wall: 2900.03, 0.0281046/step, 1.15541 hours remaining, 88009 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 354000 2680.8083 11827.3738 6330.1830 242.4475 -122303.6201 1842.8514 688.1135 0.0000 30888.5863 -67803.2563 300.7884 -67595.6956 -67575.0963 299.1276 -328.6767 -305.9668 460106.0391 -14.0078 -17.0450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 354000 PRESSURE: 354050 241.74 81.0683 -158.715 136.644 -254.05 392.803 193.005 -80.863 281.381 GPRESSURE: 354050 189.006 -109.819 -102.195 278.4 -29.1816 429.091 181.993 -131.578 184.342 PRESSAVG: 354050 -27.8089 30.645 -236.552 -75.5511 -7.90988 126.435 49.2746 -105.472 -17.1625 GPRESSAVG: 354050 -34.0841 27.7585 -238.422 -66.9557 -10.7847 130.316 48.5181 -107.04 -6.69904 ENERGY: 354050 2699.6780 11884.4367 6305.4202 238.7027 -122445.3931 2086.3472 723.9706 0.0000 30669.8243 -67837.0134 298.6582 -67625.1254 -67622.0523 298.8793 89.6900 114.7223 459644.5292 -17.6271 -17.1893 TCL: membrane dimensions at step 103100: {16.331512865 -15.2191617288} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5713 5737 5785 5800 5827 5836 5968 9852 9858 9918 9990 10050 10062 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15267 15324 15582 15633 15828 15882 16086 16215 18949 18952 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25921 26899 27976 30867 30921 30945 32708 34744 36642 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4522 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4966 4996 5068 5182 5200 5221 5224 5323 5425 5554 5569 5809 5875 9855 9906 9939 10188 10248 10287 10350 10353 10383 10455 10461 10464 10545 10560 10584 10590 10596 10617 10698 10770 10821 10977 11004 14913 14949 14955 14994 15102 15150 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19861 19876 19900 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 39331 43387 43858 44842 45253 46834 TCL: Reassign waters to push at step: 103100 PRESSURE: 354100 -425.601 49.5999 98.2637 257.224 -114.715 114.442 116.463 -356.727 -310.575 GPRESSURE: 354100 -379.423 116.573 66.3121 108.062 -113.758 226.909 -0.206718 -280.078 -274.18 PRESSAVG: 354100 -81.057 71.422 -76.389 235.252 -95.9951 372.671 130.578 -135.966 26.7645 GPRESSAVG: 354100 -84.9726 72.4578 -71.9412 224.39 -96.1624 368.853 122.284 -123.252 26.8075 ENERGY: 354100 2815.5959 11950.0671 6286.5573 245.8496 -122330.7454 1960.7362 731.4063 0.0000 30459.9187 -67880.6142 296.6141 -67668.0755 -67668.7393 298.2493 -283.6302 -255.7871 460489.5533 -50.0959 -51.4425 PRESSURE: 354150 -150.818 139.708 238.824 219.821 838.045 156.667 138.789 70.8291 168.792 GPRESSURE: 354150 -63.9401 218.837 198.453 362.465 818.265 66.3953 113.258 -40.3952 160.715 PRESSAVG: 354150 -21.0512 -76.7418 85.0209 108.161 -1.82334 193.515 0.283579 -62.0637 54.137 GPRESSAVG: 354150 -14.5707 -64.91 82.7092 111.635 -4.13458 202.51 2.04779 -72.6441 47.17 ENERGY: 354150 2773.4375 11950.8865 6338.5583 251.1596 -122821.3459 2304.2138 710.8832 0.0000 30592.2098 -67899.9974 297.9024 -67684.4379 -67694.7794 297.6231 285.3396 305.0133 459935.1386 10.4208 9.4883 TCL: membrane dimensions at step 103200: {16.3232019937 -15.1538941312} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4630 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5281 5284 5422 5611 5713 5737 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10050 10062 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16086 16215 18949 18952 18979 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25921 26899 27976 30834 30867 30921 30945 34744 36642 36669 36720 39217 40930 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4576 4585 4591 4651 4654 4681 4741 4771 4777 4819 4855 4897 4948 4966 4996 5068 5182 5221 5224 5323 5425 5569 5809 5875 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15102 15150 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19876 21346 21421 24142 24979 25330 25393 25423 25456 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 38197 39331 43387 44842 45253 46834 TCL: Reassign waters to push at step: 103200 PRESSURE: 354200 282.316 -101.054 -252.305 -293.234 326.292 18.3515 -262.726 226.657 -140.295 GPRESSURE: 354200 368.417 -129.506 -251.506 -391.669 351.107 24.7942 -293.302 234.065 -168.677 PRESSAVG: 354200 -41.7555 29.3792 -125.017 -71.0932 19.336 30.5251 -197.422 120.647 0.0766234 GPRESSAVG: 354200 -42.7797 15.8549 -128.53 -61.3569 18.1269 19.3441 -193.923 123.936 2.06584 ENERGY: 354200 2740.4412 11970.3311 6307.1260 273.6068 -122463.2188 2036.0080 715.3655 0.0000 30541.6764 -67878.6639 297.4103 -67664.3244 -67670.5689 297.6890 156.1045 183.6157 460156.8942 -7.4476 -7.5290 PRESSURE: 354250 69.557 133.403 -135.93 -22.8984 209.906 -257.125 -82.105 38.5222 -28.8864 GPRESSURE: 354250 -48.5472 139.195 -132.952 -91.9009 314.644 -193.568 -131.825 105.578 14.9341 PRESSAVG: 354250 73.6237 123.938 -49.1255 -110.477 10.4104 -173.073 8.18185 127.124 -3.0985 GPRESSAVG: 354250 71.9697 120.73 -33.9579 -110.588 13.3601 -169.538 1.20098 132.625 -1.75753 ENERGY: 354250 2712.7853 11907.7507 6318.3065 280.6963 -122455.0637 2074.6528 725.0442 0.0000 30664.2229 -67771.6049 298.6036 -67556.4016 -67565.0997 298.4130 83.5255 93.6770 460072.2716 26.9785 27.8574 TCL: membrane dimensions at step 103300: {16.2554243605 -15.1127183993} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4630 4660 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9918 9990 10050 10062 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10416 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15291 15324 15582 15633 15804 15828 15882 16086 16215 18952 18979 18991 19126 19132 19270 19390 19528 20485 20545 20818 21124 23452 23800 25804 25921 26899 27976 30867 30921 30945 34744 36669 36720 39217 40930 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4522 4552 4576 4585 4591 4651 4654 4681 4702 4741 4771 4777 4819 4855 4948 4960 4966 4996 5068 5182 5221 5224 5323 5425 5554 5569 5809 5875 9855 9906 9945 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15102 15249 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19150 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19717 19744 19771 19876 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 39331 39829 43387 44842 45253 46834 TCL: Reassign waters to push at step: 103300 PRESSURE: 354300 -566.365 -372.118 201.979 -187.205 -301.904 -95.7923 167.38 -12.4347 -49.0673 GPRESSURE: 354300 -381.269 -292.126 195.857 -228.06 -316.702 -37.2055 59.6716 -56.4591 -110.783 PRESSAVG: 354300 9.43743 -174.72 94.0421 -149.339 -76.4919 -303.189 44.3963 -47.3001 -9.734 GPRESSAVG: 354300 3.85503 -187.104 91.9807 -151.938 -68.5165 -288.004 42.5522 -52.1219 -10.2923 ENERGY: 354300 2769.7697 11890.0599 6346.5154 250.9324 -122252.9563 1855.2952 737.5999 0.0000 30625.8117 -67776.9722 298.2296 -67560.6668 -67574.4335 298.3122 -305.7785 -269.5847 460681.5831 -25.5962 -24.9846 PRESSURE: 354350 -68.7843 -201.988 -27.2096 64.1052 35.8749 42.7127 -56.004 -36.6365 -42.0132 GPRESSURE: 354350 -14.6402 11.655 88.3156 57.8601 172.94 -29.9985 -150.273 33.0718 -201.926 PRESSAVG: 354350 -16.2715 -204.503 131.646 46.8154 10.1247 -39.1382 94.184 -32.4631 37.9826 GPRESSAVG: 354350 -2.07434 -190.905 127.166 47.224 -4.56212 -50.0192 99.3601 -39.5094 39.4578 ENERGY: 354350 2734.9546 11948.4043 6320.6581 266.7409 -122141.3193 1760.6837 700.9695 0.0000 30530.9223 -67877.9859 297.3056 -67665.0669 -67664.1425 297.5060 -24.9742 -14.5421 459774.6255 10.6119 10.9404 TCL: membrane dimensions at step 103400: {16.2891046287 -15.1079050952} TCL: Waters to push Up: 4435 4453 4540 4564 4594 4630 4669 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 10050 10062 10110 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10416 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15324 15582 15633 15828 15882 16086 18949 18952 18979 18991 19126 19132 19270 19390 19528 20485 20545 20818 21124 21280 23452 23800 25804 25921 26899 27976 30867 30945 34744 36669 36720 39217 40930 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4522 4576 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4948 4966 4996 5068 5182 5221 5224 5323 5425 5554 5569 5677 5809 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10770 10818 10821 10977 11004 14913 14949 14955 14994 15102 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19717 19744 19771 19861 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 39331 39532 43387 44842 46834 46924 TCL: Reassign waters to push at step: 103400 PRESSURE: 354400 291.526 -292.3 -115.096 -299.212 -83.8034 222.116 21.549 58.9169 42.227 GPRESSURE: 354400 219.258 -184.535 -84.3914 -430.645 77.0772 285.31 -77.5101 32.5364 63.0749 PRESSAVG: 354400 10.2074 -363.328 -4.75775 -204.711 100.987 128.633 79.3903 5.74684 10.3674 GPRESSAVG: 354400 -10.8208 -363.339 -13.7885 -209.778 108.005 135.585 74.6361 -2.58778 18.3544 ENERGY: 354400 2741.3831 11810.0570 6296.2530 252.2068 -122345.3087 1868.2940 707.9907 0.0000 30692.9079 -67976.2162 298.8829 -67765.7764 -67755.9583 297.9889 83.3164 119.8035 459559.0197 40.5207 38.5129 PRESSURE: 354450 374.31 -120.876 -514.554 -252.925 419.839 41.726 -255.806 25.1601 -201.039 GPRESSURE: 354450 530.668 -152.549 -427.173 -117.225 404.674 0.824741 -197.668 153.689 -255.084 PRESSAVG: 354450 -29.7499 -63.3993 -206.122 -125.389 -29.9078 133.615 13.9059 -13.1983 67.3879 GPRESSAVG: 354450 -17.7626 -66.0366 -197.742 -119.816 -28.2741 123.897 15.0595 -0.528734 58.6016 ENERGY: 354450 2783.2961 11869.6242 6247.5885 238.9231 -122618.5263 2147.6298 738.5732 0.0000 30634.5234 -67958.3679 298.3144 -67741.2452 -67759.0110 297.1377 197.7032 226.7524 458946.0830 2.5767 4.1883 TCL: membrane dimensions at step 103500: {16.3051776984 -15.1672970724} TCL: Waters to push Up: 4435 4453 4540 4564 4573 4594 4630 4660 4669 4768 4792 4834 4840 4888 4900 4915 5020 5056 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9918 10050 10062 10110 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10416 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15324 15582 15633 15828 15882 16086 16215 18952 18979 18991 19126 19132 19270 19390 19528 20485 20545 20818 21124 23452 23800 25804 25921 26899 27940 27976 30867 30921 30945 34744 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4522 4576 4585 4591 4651 4654 4681 4702 4741 4771 4777 4819 4855 4948 4960 4966 4996 5068 5182 5221 5224 5323 5425 5569 5677 5809 9855 9906 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15102 15150 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19717 19744 19771 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36778 39331 39532 44842 45253 46834 46924 TCL: Reassign waters to push at step: 103500 PRESSURE: 354500 -150.616 61.3069 80.1323 -187.422 184.446 -378.77 97.4903 -176.523 42.9712 GPRESSURE: 354500 -185.832 119.831 51.8078 -246.855 313.529 -357.108 -83.3044 -328.293 88.8028 PRESSAVG: 354500 75.1338 8.97327 -152.223 -179.72 0.0185348 -141.31 29.3859 -39.1547 15.9009 GPRESSAVG: 354500 75.7937 12.2598 -161.369 -188.34 -4.89351 -142.489 41.6875 -42.2215 25.336 TIMING: 354500 CPU: 2914.01, 0.0279568/step Wall: 2914.01, 0.0279569/step, 1.14545 hours remaining, 87718 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 354500 2781.6388 11872.8013 6335.0819 260.3294 -122406.3050 1903.3634 737.6150 0.0000 30575.0145 -67940.4607 297.7349 -67729.2371 -67724.7227 297.7055 25.6002 72.1666 459482.1348 30.3511 32.0787 PRESSURE: 354550 154.23 319.123 -338.033 150.028 234.688 -172.912 -244.84 -27.2321 69.6491 GPRESSURE: 354550 156.815 324.259 -209.16 25.9026 285.129 -261.154 -390.202 32.5417 64.1325 PRESSAVG: 354550 -11.2153 -39.3218 -133.095 -217.056 4.44471 -122.186 -95.0735 49.1514 1.24497 GPRESSAVG: 354550 -24.5151 -54.5917 -126.313 -205.066 12.1858 -122.432 -109.35 45.8978 1.26055 ENERGY: 354550 2782.2825 11850.6566 6360.0313 241.2102 -122271.0142 1961.3928 716.4871 0.0000 30508.6632 -67850.2905 297.0888 -67630.3651 -67654.2092 298.1339 152.8556 168.6919 458926.9427 -1.8419 -3.6896 TCL: membrane dimensions at step 103600: {16.3249689695 -15.1653223729} TCL: Waters to push Up: 4435 4453 4540 4573 4594 4630 4669 4768 4792 4834 4840 4888 4900 4915 5020 5056 5086 5218 5284 5422 5533 5611 5713 5785 5827 5836 5968 9852 9858 9882 9918 10062 10110 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10416 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15324 15582 15633 15828 15882 16086 16215 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25921 26899 27976 30867 30921 30945 32708 34744 36642 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4522 4585 4591 4651 4654 4681 4702 4741 4771 4777 4819 4855 4960 4966 4996 5068 5182 5200 5221 5224 5323 5425 5569 5809 9855 9906 10188 10248 10287 10350 10353 10455 10461 10464 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14919 14949 14955 15102 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 27514 28240 30876 30882 32822 32855 34726 34732 36588 36657 36778 39331 43387 44842 45253 46834 TCL: Reassign waters to push at step: 103600 PRESSURE: 354600 -246.018 -51.5062 -571.576 -99.6032 177.18 -379.499 -602.958 -370.779 322.746 GPRESSURE: 354600 -220.692 215.751 -365.569 -65.2367 232.422 -409.798 -558.522 -326.926 319.43 PRESSAVG: 354600 103.984 -14.4713 -152.356 -170.123 62.6544 -77.3924 -80.2511 9.75141 50.9164 GPRESSAVG: 354600 108.351 10.3774 -157.578 -183.803 55.5531 -85.9207 -76.1525 3.94877 50.4056 ENERGY: 354600 2780.1128 12011.6179 6391.8041 255.1065 -122604.6421 2141.3344 752.8114 0.0000 30478.8113 -67793.0437 296.7981 -67574.2329 -67593.9630 298.0697 84.6359 110.3866 458722.5574 72.5183 71.4366 PRESSURE: 354650 -114.859 -282.017 101.572 -164.574 -88.3839 56.1676 26.8494 -173.65 113.499 GPRESSURE: 354650 -68.3637 -260.494 85.7257 -15.6311 44.9411 133.905 58.1981 -113.889 17.3227 PRESSAVG: 354650 -11.2011 -1.02877 -15.9307 46.9504 -54.8962 -93.9341 -98.0614 -186.645 -10.4795 GPRESSAVG: 354650 -10.7559 -10.6076 -6.95797 53.8295 -50.5067 -95.6448 -96.4427 -174.832 -13.8112 ENERGY: 354650 2748.9340 11984.1458 6318.3061 238.4268 -122343.1798 1902.3500 747.0571 0.0000 30648.5744 -67755.3857 298.4512 -67541.8280 -67540.8196 298.3726 -29.9149 -2.0333 459047.1905 -25.5256 -25.0246 TCL: membrane dimensions at step 103700: {16.3022758015 -15.1349655151} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4660 4669 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5785 5827 5836 5968 9852 9858 9882 9918 10062 10110 10140 10161 10224 10236 10245 10275 10332 10389 10413 10416 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15267 15324 15582 15633 15828 15882 16086 18952 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25921 27976 30867 30921 30945 34744 36558 36642 36669 36720 39217 40930 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4576 4585 4603 4651 4654 4681 4741 4771 4777 4819 4855 4960 4966 4996 5068 5182 5221 5323 5425 5569 5809 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14919 14949 14955 15102 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19717 19744 19771 19876 19900 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36778 39331 43387 44842 45253 46834 TCL: Reassign waters to push at step: 103700 PRESSURE: 354700 84.7988 -281.602 301.059 -56.8047 90.9889 365.787 237.281 302.699 112.509 GPRESSURE: 354700 111.538 -372.344 322.009 -139.708 59.3335 358.3 274.842 153.935 143.349 PRESSAVG: 354700 78.4527 -203.106 113.394 -24.3263 -51.1651 38.9235 120.115 -129.584 15.1536 GPRESSAVG: 354700 80.6771 -209.406 110.14 -17.0697 -62.2892 39.4986 99.2474 -127.074 22.0093 ENERGY: 354700 2742.9109 11820.3176 6315.4163 246.2592 -122586.7035 2087.5103 725.9399 0.0000 30904.7724 -67743.5769 300.9460 -67528.7231 -67531.2996 299.0393 96.0989 104.7404 458947.8307 14.1471 13.4657 PRESSURE: 354750 293.461 120.927 256.22 -49.5221 135.995 -76.4758 263.871 -111.02 -126.713 GPRESSURE: 354750 271.344 -13.6626 92.4442 -31.7549 211.294 83.7792 406.017 -73.3231 -53.3638 PRESSAVG: 354750 -25.413 -70.8427 253.953 -66.4985 -27.6471 146.438 248.432 118.038 -1.66381 GPRESSAVG: 354750 -23.7079 -67.4113 253.033 -77.4787 -28.0325 146.072 256.533 112.694 -3.58747 ENERGY: 354750 2727.4353 12076.4210 6369.2172 251.1844 -122544.0375 1935.3546 731.9801 0.0000 30778.8602 -67673.5847 299.7199 -67457.6761 -67463.6072 299.4920 100.9144 143.0914 459403.5282 -18.2413 -18.4426 TCL: membrane dimensions at step 103800: {16.2974233106 -15.1781316993} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4669 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 10062 10110 10140 10161 10224 10236 10245 10275 10332 10389 10413 10416 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15030 15054 15120 15132 15165 15324 15582 15633 15828 15882 16086 16215 18952 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25921 27976 30867 30921 30945 34744 36558 36669 36720 39217 40930 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4603 4651 4654 4681 4741 4771 4777 4789 4819 4855 4948 4960 4966 4996 5068 5182 5221 5323 5425 5569 5809 5875 9855 9861 9906 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 14994 15102 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19717 19744 19771 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36778 36856 39331 39829 43387 44842 TCL: Reassign waters to push at step: 103800 PRESSURE: 354800 -267.152 264.569 -95.9837 34.9728 -408.389 252.715 -26.0829 405.803 -484.086 GPRESSURE: 354800 -214.022 259.037 -40.8232 142.917 -307.485 167.912 246.923 450.553 -578.225 PRESSAVG: 354800 48.9724 11.907 149.81 -194.434 50.807 204.337 187.873 264.112 28.5354 GPRESSAVG: 354800 38.025 7.71241 139.449 -189.415 63.1947 210.855 180.681 267.63 23.5753 ENERGY: 354800 2754.5027 11873.3944 6362.2510 264.2223 -122425.9732 2019.5367 736.2971 0.0000 30772.8585 -67642.9104 299.6615 -67427.7716 -67431.2944 299.5404 -386.5424 -366.5773 460458.2280 42.7716 41.5983 PRESSURE: 354850 353.259 270.166 -123.958 137.881 505.798 379.312 -221.237 136.391 507.298 GPRESSURE: 354850 403.469 271.035 -109.446 147.164 456.996 386.224 -14.8077 179.429 594.131 PRESSAVG: 354850 -134.242 183.343 75.1367 19.0494 73.133 137.131 60.235 130.202 -34.5339 GPRESSAVG: 354850 -131.125 194.912 79.2982 7.99916 66.6482 135.832 68.2517 125 -34.7518 ENERGY: 354850 2765.7908 11987.9780 6302.7437 235.0555 -122309.7402 1809.7565 713.1798 0.0000 30906.6265 -67588.6093 300.9641 -67376.5884 -67369.9227 299.7037 455.4517 484.8653 459683.9540 -31.8811 -33.0762 TCL: membrane dimensions at step 103900: {16.290286657 -15.1515123382} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4669 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10224 10236 10245 10275 10332 10389 10413 10416 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 16086 16215 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 30867 30921 30945 34744 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4582 4585 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4948 4960 4966 4996 5068 5182 5221 5224 5323 5425 5569 5809 9855 9906 10188 10248 10287 10350 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14919 14949 14955 15102 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36778 36856 39331 39829 43387 44842 46834 TCL: Reassign waters to push at step: 103900 PRESSURE: 354900 -102.832 83.362 413.983 159.755 -524.659 427.718 224.671 27.8545 -593.924 GPRESSURE: 354900 34.5318 150.773 388.977 -181.323 -522.652 334.02 232.728 90.1241 -635.125 PRESSAVG: 354900 28.3218 38.1684 156.871 11.8113 15.7377 204.475 33.2988 -111.909 126.154 GPRESSAVG: 354900 37.4419 35.2896 166.13 3.07812 8.4361 212.42 25.2646 -109.006 127.254 ENERGY: 354900 2729.5630 11998.0901 6292.8135 229.9728 -122090.7378 1665.6466 730.7694 0.0000 30856.8380 -67587.0444 300.4793 -67374.1353 -67368.3800 299.2864 -407.1383 -374.4150 459970.6785 56.7378 57.7106 PRESSURE: 354950 567.925 -93.3536 -122.299 5.82758 -574.641 218.749 -176.481 -161.573 -11.8291 GPRESSURE: 354950 550.273 -216.026 -45.3718 99.9217 -563.444 205.923 -251.469 -89.3063 26.7018 PRESSAVG: 354950 90.7096 -168.62 70.6808 -63.7641 7.93139 239.945 -92.1108 -157.855 -46.6802 GPRESSAVG: 354950 88.034 -168.754 59.3827 -62.9687 18.2816 237.911 -84.4366 -152.412 -48.6591 ENERGY: 354950 2797.4350 11859.1112 6310.3793 252.1730 -122079.2008 1837.2627 730.1271 0.0000 30747.2927 -67545.4198 299.4125 -67331.4756 -67331.2851 299.3949 -6.1817 4.5105 459977.7097 17.3203 19.2188 TCL: membrane dimensions at step 104000: {16.2682404683 -15.1532397122} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4669 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10224 10242 10245 10275 10332 10389 10413 10416 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 16086 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25921 26899 27976 28984 30867 30921 30945 32708 34744 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4603 4651 4654 4681 4741 4771 4777 4789 4819 4855 4897 4948 4960 4966 4996 5068 5182 5221 5224 5323 5425 5569 5584 5809 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25330 25423 25456 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36778 39331 39532 39829 43387 44842 45253 46834 TCL: Reassign waters to push at step: 104000 WRITING COORDINATES TO DCD FILE AT STEP 355000 WRITING COORDINATES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 355000 -177.083 193.345 6.94229 37.4413 -188.103 -10.9451 23.4216 -396.229 127.895 GPRESSURE: 355000 -91.3737 102.899 35.9742 104.339 -159.407 -64.4561 -11.5481 -338.524 120.716 PRESSAVG: 355000 -27.1477 153.34 -93.4899 131.442 -4.42659 154.073 -63.0334 -242.54 -33.6425 GPRESSAVG: 355000 -36.8172 150.994 -101.577 140.075 -1.74003 160.409 -64.3354 -241.393 -36.3716 TIMING: 355000 CPU: 2928.07, 0.0281185/step Wall: 2928.07, 0.0281185/step, 1.14817 hours remaining, 87985 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 355000 2695.6827 12031.5800 6330.2641 253.6154 -122366.7943 1919.9153 724.5062 0.0000 30919.4325 -67491.7981 301.0888 -67280.4796 -67264.7787 300.2975 -79.0972 -43.3550 459732.1012 -21.7390 -24.9763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 PRESSURE: 355050 536.37 220.707 217.202 -64.1929 461.406 347.821 103.636 161.466 207.938 GPRESSURE: 355050 596.258 137.598 214.376 -71.803 461.102 271.39 208.223 287.498 247.991 PRESSAVG: 355050 45.7937 154.391 -87.2478 -85.4769 -87.5835 275.084 -151.996 28.1693 32.8157 GPRESSAVG: 355050 42.5262 154.518 -81.9767 -82.6439 -85.5773 275.227 -144.476 18.9701 36.5153 ENERGY: 355050 2726.2271 12017.4017 6339.3798 249.7498 -122457.3295 2040.7732 716.6717 0.0000 30764.9489 -67602.1772 299.5845 -67388.5895 -67380.7204 300.8729 401.9046 435.1170 458365.3973 -2.9913 -2.1786 TCL: membrane dimensions at step 104100: {16.2528302008 -15.1008119371} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4669 4768 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10224 10236 10245 10275 10332 10389 10413 10431 10479 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15582 15633 15828 16086 16215 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25921 26899 27976 30867 30921 30945 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4603 4651 4654 4681 4741 4771 4777 4819 4855 4948 4960 4966 4996 5182 5221 5224 5323 5569 9855 9906 9939 10188 10248 10287 10341 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14919 14949 14955 15102 15282 15288 15357 15396 15420 15471 15486 15522 15552 15615 15654 15756 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19150 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 25456 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36778 36856 39331 39532 39829 43387 44842 45253 TCL: Reassign waters to push at step: 104100 PRESSURE: 355100 -428.425 109.117 81.4759 16.6831 181.022 392.677 -252.517 392.074 -490.537 GPRESSURE: 355100 -429 226.691 92.5317 -20.8412 179.138 414.799 -237.281 237.516 -489.151 PRESSAVG: 355100 -70.9994 144.188 175.547 -114.343 88.7982 330.021 -19.8439 210.791 30.8814 GPRESSAVG: 355100 -69.4546 140.745 165.4 -126.161 85.6874 339.373 -27.6281 213.748 27.7768 ENERGY: 355100 2769.9360 11987.5717 6354.4537 255.2457 -122323.6984 1827.0600 727.9770 0.0000 30939.1569 -67462.2974 301.2809 -67249.2295 -67242.4685 299.8582 -245.9798 -246.3377 458613.1583 16.2267 14.6699 PRESSURE: 355150 -54.8067 -27.4041 154.982 29.6526 282.669 192.018 -271.52 170.699 -582.416 GPRESSURE: 355150 -23.0403 -64.1096 76.8391 13.2643 229.771 220.662 -139.221 81.5954 -480.148 PRESSAVG: 355150 62.298 9.64355 203.531 45.7564 -23.5666 74.0119 -194.847 51.9593 18.8105 GPRESSAVG: 355150 57.0101 0.112811 209.801 53.3787 -20.6814 63.7145 -189.746 45.9325 23.1074 ENERGY: 355150 2731.3178 11935.9729 6374.4906 253.6489 -122393.0122 2023.6723 737.6593 0.0000 30754.0453 -67582.2050 299.4783 -67368.5500 -67362.1832 299.9377 -118.1846 -91.1393 458855.0198 19.1807 19.8121 TCL: membrane dimensions at step 104200: {16.2484847384 -15.0937888686} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5737 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10050 10062 10140 10161 10200 10224 10245 10332 10389 10413 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15582 15633 15828 16086 16215 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 23800 25804 25852 25921 26512 26899 27976 30921 30945 36558 36669 36720 39217 40930 43003 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4966 4996 5182 5221 5224 5323 5569 9855 9906 9945 10188 10248 10287 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14919 14949 14955 15102 15282 15288 15357 15396 15471 15486 15522 15552 15615 15654 15756 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 25456 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36778 36856 39331 39532 39829 43387 TCL: Reassign waters to push at step: 104200 PRESSURE: 355200 -241.524 -215.563 276.379 -524.018 -276.944 77.7088 -101.652 -53.8061 -403.233 GPRESSURE: 355200 -252.215 -244.087 182.01 -563.215 -196.217 48.4921 -185.113 -97.7262 -380.86 PRESSAVG: 355200 36.1656 -31.786 206.578 -162.913 -40.0951 264.863 -196.054 149.841 28.4837 GPRESSAVG: 355200 40.9453 -24.379 204.237 -170.288 -33.8672 259.884 -195.069 145.313 21.7462 ENERGY: 355200 2818.8953 11899.9919 6318.3909 258.0508 -122200.0579 1885.9267 731.2156 0.0000 30769.9986 -67517.5879 299.6336 -67303.9491 -67301.0483 299.4729 -307.2337 -276.4309 459076.3070 8.1847 9.6081 PRESSURE: 355250 -67.5426 -159.353 -47.3696 -518.312 -40.9797 60.8557 -204.395 67.6069 67.5988 GPRESSURE: 355250 13.2916 -86.8122 -51.6135 -525.899 -75.414 -17.1907 -251.475 41.095 89.3498 PRESSAVG: 355250 -46.343 78.6028 28.8155 -298.309 87.3507 73.0444 -267.046 47.498 2.90771 GPRESSAVG: 355250 -39.3623 78.4637 29.3239 -294.548 78.8597 69.1366 -264.572 53.3522 4.27164 ENERGY: 355250 2743.2018 12135.9132 6323.1297 265.0222 -122148.9701 1842.8904 736.9134 0.0000 30664.5205 -67437.3789 298.6065 -67221.0675 -67226.3482 299.4561 -13.6411 9.0758 460080.0041 14.6385 14.5897 TCL: membrane dimensions at step 104300: {16.3203762403 -15.0862684821} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10224 10236 10245 10275 10332 10389 10413 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 16086 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 28984 30867 30921 30945 32708 36558 36642 36669 36720 39217 40930 43003 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4603 4651 4654 4681 4741 4771 4819 4855 4897 4948 4960 4966 4996 5182 5221 5323 5569 5584 9855 9906 9945 10188 10248 10287 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15045 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15909 15984 16068 16074 16077 19000 19021 19030 19060 19150 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 25456 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36778 39331 39532 39829 43387 45253 TCL: Reassign waters to push at step: 104300 PRESSURE: 355300 133.675 193.37 86.8123 86.362 -417.136 -220.378 150.402 -337.664 216.465 GPRESSURE: 355300 95.6039 153.367 198.901 176.745 -328.247 -331.188 114.343 -299.945 214.257 PRESSAVG: 355300 31.2378 244.523 219.721 12.3093 40.5319 1.23869 107.093 -24.2705 -57.2919 GPRESSAVG: 355300 29.7949 251.658 220.004 11.6405 37.4304 2.16659 109.021 -21.8134 -50.6968 ENERGY: 355300 2822.9124 12054.1848 6361.2474 250.3332 -122283.9805 2054.4843 731.3761 0.0000 30747.3611 -67262.0810 299.4132 -67042.4627 -67061.8353 299.6969 -22.3321 -6.1288 460083.7792 4.8260 5.5095 PRESSURE: 355350 189.138 -48.5456 -116.059 -213.132 132.242 175.1 106.456 -27.3446 259.023 GPRESSURE: 355350 223.175 33.9824 -153.797 -213.896 223.257 205.437 112.398 -3.59956 267.471 PRESSAVG: 355350 40.5305 112.025 -151.297 6.70352 35.7939 72.383 67.1453 -104.972 6.9088 GPRESSAVG: 355350 40.402 99.8049 -144.632 21.6214 45.8277 73.281 61.3912 -99.0539 -1.20739 ENERGY: 355350 2742.1969 12023.4123 6365.0383 261.9474 -122311.6349 2018.7458 723.4304 0.0000 30890.3904 -67286.4734 300.8060 -67073.4520 -67065.6632 300.2953 193.4675 237.9678 460199.0495 27.7444 28.3408 LDB: TIME 2948.23 LOAD: AVG 2.59119 MAX 2.70537 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.690465 LDB: TIME 2948.24 LOAD: AVG 2.59119 MAX 2.64191 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.690465 TCL: membrane dimensions at step 104400: {16.3534793536 -15.1214275074} TCL: Waters to push Up: 4435 4453 4540 4594 4669 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5737 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10170 10200 10224 10236 10245 10275 10332 10389 10413 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15291 15324 15582 15633 15804 15828 16086 18979 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25852 25921 28984 30834 30867 30921 30945 36558 36669 36720 39217 40930 43003 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4582 4585 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4948 4960 4966 4996 5068 5182 5221 5323 5569 5584 5809 5875 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19150 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19717 19744 19771 19861 19900 21346 21421 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36778 36856 39331 39532 39829 40024 43387 44842 45253 TCL: Reassign waters to push at step: 104400 PRESSURE: 355400 -149.939 -162.291 98.8222 -180.853 -633.068 -46.0426 189.128 -183.187 -20.7508 GPRESSURE: 355400 -203.773 -181.259 73.0008 -107.495 -424.852 -54.5834 177.004 -192.744 -85.1716 PRESSAVG: 355400 -52.9996 38.8263 126.484 -89.6803 11.7199 162.561 270.467 16.5714 15.4287 GPRESSAVG: 355400 -50.0177 41.191 117.665 -93.2993 7.58524 169.278 271.22 -3.92716 22.2779 ENERGY: 355400 2780.4508 12079.5669 6353.3415 259.5266 -121913.4466 1736.1053 736.1224 0.0000 30685.4612 -67282.8718 298.8104 -67069.1629 -67063.9922 299.4537 -267.9193 -237.9324 461190.2139 -8.6170 -6.7182 PRESSURE: 355450 -203.938 -113.446 60.6929 -120.051 460.519 -39.7306 18.7388 70.341 -203.972 GPRESSURE: 355450 -172.605 -84.181 213.823 -79.8378 471.773 -64.3987 -30.5948 20.5106 -194.971 PRESSAVG: 355450 67.0155 -35.7039 74.3111 -96.5405 -43.2065 -28.2277 96.3547 -73.1067 -56.3624 GPRESSAVG: 355450 64.3006 -24.3522 78.4337 -102.673 -38.9251 -39.2044 96.3659 -50.3651 -52.3596 ENERGY: 355450 2808.3374 11986.1772 6323.9478 260.8285 -122119.7537 1804.1709 725.7894 0.0000 30873.6771 -67336.8254 300.6432 -67124.2434 -67112.9526 300.0953 17.5364 34.7324 461092.7042 -10.8511 -8.9947 TCL: membrane dimensions at step 104500: {16.3704636001 -15.1339005099} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10170 10200 10224 10245 10275 10332 10389 10413 10416 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 16086 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 28984 30867 30945 36558 36669 36720 39217 40930 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4459 4468 4480 4576 4582 4585 4603 4651 4654 4681 4702 4741 4771 4777 4855 4897 4948 4960 4966 4996 5068 5182 5221 5323 5569 5809 5875 9855 9906 9945 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10584 10590 10596 10617 10698 10821 10977 11004 14913 14949 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19789 19900 21346 21421 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36778 36856 39331 39532 39829 40024 43387 44842 TCL: Reassign waters to push at step: 104500 PRESSURE: 355500 -328.067 -184.652 250.868 -107.532 -95.7316 -18.9175 -18.0016 207.975 -29.5961 GPRESSURE: 355500 -353.824 -183.216 326.584 -34.4914 -55.128 -5.71477 -66.2998 301.837 -46.9437 PRESSAVG: 355500 -2.68003 29.9495 143.208 144.149 -37.1895 -39.0986 -74.6636 166.764 20.4808 GPRESSAVG: 355500 -0.466662 14.6691 143.633 148.692 -33.2167 -34.8455 -66.3654 153.177 14.2848 TIMING: 355500 CPU: 2942.13, 0.0281287/step Wall: 2942.13, 0.0281287/step, 1.14468 hours remaining, 87736 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 355500 2866.9114 11979.4206 6338.2160 262.8782 -122223.2072 1968.1466 718.1849 0.0000 30919.3788 -67170.0706 301.0883 -66953.8096 -66954.3028 301.3779 -151.1315 -151.9652 461253.0906 -6.4629 -6.4662 PRESSURE: 355550 -0.54729 46.5693 94.2283 105.471 -355.901 78.0327 -117.403 -48.9443 332.643 GPRESSURE: 355550 -62.6833 -49.3108 46.2554 -3.22061 -161.458 33.2168 -41.6896 -81.3573 267.361 PRESSAVG: 355550 40.9027 -51.6623 109.949 -11.3312 8.44323 7.88015 -110.17 10.4026 -6.58511 GPRESSAVG: 355550 37.956 -37.6727 110.391 -13.456 9.022 8.51926 -115.886 10.7532 -8.63454 ENERGY: 355550 2823.3327 12072.8104 6366.1259 255.8323 -122451.7568 2009.7210 733.9194 0.0000 31011.7915 -67178.2235 301.9882 -66957.7905 -66974.0693 301.7071 -7.9351 14.4067 460413.0542 14.2536 12.7812 TCL: membrane dimensions at step 104600: {16.3252886857 -15.1353465148} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10170 10200 10224 10242 10245 10275 10332 10389 10413 10416 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16086 16215 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 28984 30921 30945 36558 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4582 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4960 4966 4996 5068 5182 5221 5323 5569 5809 5875 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10590 10596 10617 10698 10821 10977 11004 14913 14919 14949 15045 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15711 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19789 19861 19900 21346 21421 24142 24979 25330 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36778 36856 39331 39829 40024 43387 44842 45253 TCL: Reassign waters to push at step: 104600 PRESSURE: 355600 92.196 -218.418 50.7479 -72.3483 143.397 -51.4968 -162.617 89.9012 291.873 GPRESSURE: 355600 39.8629 -97.7649 25.0239 104.05 299.325 -150.277 -238.37 36.6088 226.401 PRESSAVG: 355600 -69.6434 -13.5061 153.256 97.4703 66.3387 33.5638 -58.3959 46.0058 86.5524 GPRESSAVG: 355600 -61.487 -21.202 151.73 100.126 61.772 30.1723 -56.0466 37.8642 80.9409 ENERGY: 355600 2729.9519 12056.8915 6312.0638 256.0176 -122338.2058 2017.7161 739.2332 0.0000 31026.1677 -67200.1639 302.1282 -66985.9096 -66980.0712 301.9003 175.8220 188.5295 460430.6268 27.7493 27.0753 PRESSURE: 355650 -328.515 -29.1199 51.7728 -60.9979 -40.0536 -133.496 243.566 119.34 41.8974 GPRESSURE: 355650 -296.905 -45.5766 9.41353 9.43622 -43.9949 -94.4372 193.846 153.859 114.055 PRESSAVG: 355650 43.271 -22.8865 82.0412 50.2482 -22.6563 -162.81 115.878 62.2075 -10.5673 GPRESSAVG: 355650 36.4509 -6.98921 84.0991 42.6993 -22.2228 -172.656 118.453 80.9409 -9.3432 ENERGY: 355650 2795.0927 12047.0769 6305.5828 252.5253 -122264.1810 1956.5224 745.4500 0.0000 30862.4762 -67299.4547 300.5342 -67083.4807 -67083.6490 301.5992 -108.8904 -75.6150 460281.8940 3.3491 1.6283 TCL: membrane dimensions at step 104700: {16.3177389009 -15.1613148089} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5905 5968 9852 9858 9882 9918 9990 10062 10140 10161 10170 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 16086 16215 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 23800 25804 25852 25921 27976 28984 30867 30921 30945 32708 34744 36642 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4582 4585 4591 4603 4651 4654 4681 4741 4771 4777 4789 4819 4855 4948 4960 4966 4996 5068 5182 5221 5323 5425 5569 5584 5635 5809 5875 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10560 10590 10596 10617 10698 10821 10977 11004 14913 14919 14949 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19789 19861 19900 21346 21421 24142 24979 25330 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36778 36856 37252 39331 39532 39829 40024 43387 44842 45253 46834 TCL: Reassign waters to push at step: 104700 PRESSURE: 355700 -514.786 134.155 -230.372 10.1367 -369.835 124.581 127.544 209.969 -203.861 GPRESSURE: 355700 -425.049 141.059 -119.295 40.0226 -437.844 177.397 179.138 146.068 -211.927 PRESSAVG: 355700 -115.314 -19.3552 -171.744 -130.557 -5.03194 -0.648501 179.726 159.728 74.1792 GPRESSAVG: 355700 -116.089 -33.3476 -164.494 -116.436 -8.04445 8.68647 180.515 147.277 74.6042 ENERGY: 355700 2818.3245 12001.2664 6300.6585 246.8711 -121949.9978 1706.0956 709.2860 0.0000 30785.2843 -67382.2114 299.7825 -67165.7958 -67170.4551 300.5321 -362.8270 -358.2734 461275.1233 -15.3888 -16.5098 PRESSURE: 355750 478.827 389.153 -197.74 313.409 -409.731 -8.50051 144.383 -130.842 -1244.88 GPRESSURE: 355750 573.326 405.216 -137.091 191.63 -375.009 -57.0918 98.0101 -26.9327 -1264.25 PRESSAVG: 355750 -55.4709 43.5295 -229.68 -76.5737 62.9765 -107.764 134.016 -79.9635 -85.3422 GPRESSAVG: 355750 -49.2641 57.2859 -235.171 -85.7761 57.3654 -109.288 136.964 -81.0221 -82.4885 ENERGY: 355750 2788.2339 11979.1574 6367.3893 233.3374 -122079.5702 1700.3343 731.2222 0.0000 30833.1148 -67446.7810 300.2483 -67230.8924 -67235.3121 299.5717 -391.9268 -355.3110 459935.6866 -25.9455 -24.7957 TCL: membrane dimensions at step 104800: {16.341416212 -15.1808121555} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5533 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 16086 16215 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 28984 30867 30921 30945 34744 36642 36669 36720 39217 40930 43003 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4789 4819 4855 4897 4948 4960 4966 4996 5068 5182 5221 5224 5323 5425 5569 5584 5809 5875 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10464 10560 10596 10617 10698 10821 10977 11004 14913 14949 14955 15102 15150 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 25456 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36778 36856 37252 39331 39532 40024 43387 44842 45253 46834 TCL: Reassign waters to push at step: 104800 PRESSURE: 355800 -396.165 -185.044 116.416 -97.9069 -233.557 236.8 119.304 -95.0318 24.4646 GPRESSURE: 355800 -326.618 -143.421 191.99 -227.63 -211.804 211.959 121.158 -64.7097 -1.16146 PRESSAVG: 355800 54.0554 61.4082 -159.5 62.0363 -10.2773 267.462 53.566 -11.1829 28.2721 GPRESSAVG: 355800 56.0988 47.7544 -162.998 59.7087 -5.20488 273.341 56.1788 -27.8349 22.7437 ENERGY: 355800 2836.0762 12021.5525 6303.1856 247.2160 -122160.1556 1794.6171 710.0269 0.0000 30861.5285 -67385.9528 300.5249 -67174.7072 -67163.4929 299.3478 -201.7523 -179.8613 460270.9075 24.0167 24.5459 PRESSURE: 355850 -163.537 -137.717 -24.6855 -38.1215 325.723 -70.9405 -150.719 -146.644 -47.2253 GPRESSURE: 355850 -144.34 -47.2772 -74.7948 -28.7809 376.282 -43.321 -237.843 -304.825 -24.9227 PRESSAVG: 355850 -44.7397 -60.8151 -2.06274 22.5742 -14.4144 122.095 -65.6205 -73.9143 -3.01572 GPRESSAVG: 355850 -48.2038 -50.2898 2.2644 14.8877 -11.5499 119.878 -67.6694 -71.7915 -4.12215 ENERGY: 355850 2809.2239 11887.1030 6365.1983 245.2133 -122169.4543 1835.2431 750.2704 0.0000 31058.6475 -67218.5548 302.4445 -67006.0534 -66996.6671 300.1351 38.3202 69.0064 459917.4032 -20.7233 -21.2919 TCL: membrane dimensions at step 104900: {16.3348473552 -15.1459490962} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4768 4834 4840 4888 4900 4915 4999 5056 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 10062 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15291 15324 15582 15633 15804 16086 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 28984 30867 30921 30945 34744 36669 36720 39217 40930 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4591 4603 4651 4654 4681 4741 4771 4777 4789 4819 4855 4897 4948 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 10188 10248 10350 10383 10455 10461 10560 10584 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 25456 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36778 36856 39331 39532 40024 43387 44842 45253 TCL: Reassign waters to push at step: 104900 PRESSURE: 355900 446.343 50.9961 -21.2925 98.8536 -275.501 -373.826 -150.332 -140.186 721.792 GPRESSURE: 355900 450.962 -76.9215 -7.46023 235.042 -212.44 -262.008 -272.64 -369.351 666.618 PRESSAVG: 355900 52.2131 177.432 -128.127 245.81 20.1063 -159.394 -269.453 -83.7789 -84.46 GPRESSAVG: 355900 48.5387 169.244 -134.392 249.055 16.3899 -159.757 -267.959 -84.7761 -73.9807 ENERGY: 355900 2780.8679 12138.7457 6288.4268 236.7081 -122705.2297 2233.1302 718.5520 0.0000 31063.9935 -67244.8056 302.4965 -67030.5697 -67022.6580 301.9448 297.5447 301.7133 459056.7992 -4.0469 -3.0174 PRESSURE: 355950 -545.645 -206.876 -204.384 -50.3726 -493.116 -540.933 -170.205 -227.127 375.36 GPRESSURE: 355950 -545.921 -153.207 -161.246 -219.304 -617.98 -442.294 -86.5653 -256.312 599.926 PRESSAVG: 355950 -63.4311 -102.104 140.71 14.4248 20.4044 -347.665 104.497 -50.2591 75.1483 GPRESSAVG: 355950 -64.2411 -84.4956 140.21 10.373 14.6666 -343.821 103.318 -53.7603 76.8345 ENERGY: 355950 2832.0449 11914.3692 6344.5392 252.5060 -122135.5732 1807.2948 719.9803 0.0000 31062.7169 -67202.1219 302.4841 -66986.5762 -66983.8941 301.2504 -221.1336 -187.9917 459579.5238 10.7072 9.0867 TCL: membrane dimensions at step 105000: {16.3223451534 -15.1553349213} TCL: Waters to push Up: 4435 4453 4540 4594 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 10062 10140 10161 10200 10224 10245 10275 10332 10389 10413 10416 10431 10479 10575 10608 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 16086 16215 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 21280 23800 25804 25852 25921 27976 28984 30867 30921 30945 34744 36669 36720 39217 40930 43003 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4948 4966 4996 5068 5182 5221 5323 5569 5584 5635 5809 9855 9894 9906 10188 10248 10287 10350 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15045 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16104 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 25456 26110 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36778 36856 39331 39532 39829 40024 43387 44842 45253 TCL: Reassign waters to push at step: 105000 WRITING COORDINATES TO DCD FILE AT STEP 356000 WRITING COORDINATES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 356000 82.3076 -64.9911 132.257 75.1554 -146.658 62.7247 24.7776 65.1499 271.289 GPRESSURE: 356000 31.4517 7.79866 177.187 239.615 56.5238 62.0105 -43.6836 41.6246 225.26 PRESSAVG: 356000 -32.5676 21.4144 156.154 166.932 47.4806 -351.316 68.896 -151.023 -6.21481 GPRESSAVG: 356000 -36.345 6.31586 163.161 176.082 54.5939 -340.81 71.1232 -156.92 -2.90806 TIMING: 356000 CPU: 2956.1, 0.0279405/step Wall: 2956.1, 0.0279405/step, 1.13314 hours remaining, 88013 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 356000 2825.1590 12031.5110 6321.2244 261.5746 -122267.4836 1965.4542 717.4552 0.0000 30892.8521 -67252.2530 300.8300 -67034.5117 -67037.5694 301.9384 68.9795 104.4119 459730.6299 2.8994 5.1136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 356000 PRESSURE: 356050 198.241 122.66 71.1658 255.186 -217.05 95.1774 17.4602 -18.6154 -399.014 GPRESSURE: 356050 237.882 107.241 118.49 194.916 -172.025 90.2129 -85.5104 -103.596 -376.701 PRESSAVG: 356050 8.08956 -10.5265 85.4397 143.117 -13.4278 211.848 4.53425 140.563 -74.4126 GPRESSAVG: 356050 10.3995 -6.52751 88.6512 131.498 -13.0115 202.663 5.45659 138.779 -78.8566 ENERGY: 356050 2785.8481 12041.0735 6270.2479 249.1687 -122166.9321 1921.6443 701.5678 0.0000 30943.6688 -67253.7129 301.3248 -67037.1072 -67036.6608 301.2672 -139.2744 -103.6145 460072.3109 -26.5836 -27.1562 TCL: membrane dimensions at step 105100: {16.3344695647 -15.1743337111} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10245 10332 10389 10413 10416 10431 10479 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15267 15291 15324 15582 15633 15804 15828 16086 16215 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 26512 27763 27976 28984 30867 30921 30945 34744 36642 36669 36720 39217 40930 43003 43894 44644 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4855 4897 4948 4960 4966 4996 5068 5182 5221 5323 5569 5584 5635 5809 9855 9906 9939 10188 10248 10287 10350 10353 10383 10455 10461 10464 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 25456 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 38197 39331 39532 39829 40024 43387 44842 45253 TCL: Reassign waters to push at step: 105100 PRESSURE: 356100 -139.546 -119.337 -175.454 -243.21 286.383 -98.4701 -17.177 -326.772 -73.5821 GPRESSURE: 356100 -47.4968 -72.4037 -196.44 -178.645 255.772 -52.2046 -1.02385 -221.67 -41.0948 PRESSAVG: 356100 53.8078 36.2456 -100.284 72.5615 6.00697 79.6809 -65.1975 -78.4602 -117.104 GPRESSAVG: 356100 57.1281 33.8161 -106.64 78.3889 -5.72228 85.5964 -67.9091 -73.3435 -106.463 ENERGY: 356100 2799.7157 12031.9918 6314.4868 244.9568 -122042.4232 1917.2682 735.3955 0.0000 30879.9667 -67118.6418 300.7045 -66902.1213 -66903.2171 300.7429 24.4184 55.7268 460426.3228 -19.0964 -18.3525 PRESSURE: 356150 -536.276 -77.7232 -269.109 -93.7629 51.1451 72.9868 -222.372 14.6417 -181.499 GPRESSURE: 356150 -677.739 -122.982 -87.5094 -207.634 224.63 30.109 -170.671 -100.801 -99.2469 PRESSAVG: 356150 -23.8783 -5.25307 -282.613 -86.078 -69.9863 -5.07475 -75.6804 -205.3 -38.9312 GPRESSAVG: 356150 -25.5932 -5.7739 -274.447 -81.3041 -56.3561 -3.1331 -70.1926 -200.805 -37.1343 ENERGY: 356150 2813.0262 11920.6974 6363.0752 246.8618 -121983.9488 1764.9351 713.6383 0.0000 30911.3815 -67250.3334 301.0104 -67035.8935 -67030.1943 299.8893 -222.2103 -184.1188 460500.9495 -44.2652 -39.6945 TCL: membrane dimensions at step 105200: {16.3503816927 -15.140729783} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10200 10224 10236 10245 10332 10389 10413 10416 10431 10479 10575 10671 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15267 15324 15582 15633 15804 15828 16086 16215 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 26899 27763 27976 28984 30867 30945 32708 34744 36669 36720 39217 40930 43003 43894 44644 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4855 4897 4948 4960 4966 4996 5068 5182 5221 5323 5569 5809 9855 9894 9906 9945 10188 10248 10287 10350 10353 10383 10455 10461 10464 10584 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19900 21346 21421 24142 24979 25330 25423 25456 26110 26746 27346 28240 28519 30876 30882 32765 32822 32855 34732 36588 36657 36778 36856 39331 39829 40024 43387 44842 45253 TCL: Reassign waters to push at step: 105200 PRESSURE: 356200 -249.205 124.649 383.758 133.479 -264.475 -16.6516 120.214 132.694 -122.395 GPRESSURE: 356200 -237.504 94.2554 371.585 1.11052 -145.775 -120.997 32.3872 40.7558 -168.282 PRESSAVG: 356200 -67.3278 1.42548 143.018 1.12801 32.5864 23.1876 13.9069 110.303 150.354 GPRESSAVG: 356200 -55.4857 -3.56237 139.806 -5.77002 30.1828 20.6598 13.0487 95.9365 145.004 ENERGY: 356200 2812.2590 11939.7564 6291.7893 259.5056 -121975.9516 1897.5249 715.4861 0.0000 30827.8544 -67231.7758 300.1970 -67016.3972 -67015.8934 300.3272 -212.0249 -183.8537 460600.2753 38.5374 39.9005 PRESSURE: 356250 69.6393 170.713 578.851 10.0181 -171.746 207.49 432.4 58.3396 -38.0212 GPRESSURE: 356250 164.991 184.278 502.307 -17.493 -191.469 294.382 516.829 87.3039 -32.9873 PRESSAVG: 356250 57.8344 126.622 289.224 52.0012 -114.158 55.4679 67.8825 49.7596 -9.78476 GPRESSAVG: 356250 55.9677 112.638 291.313 64.8676 -112.339 51.2012 70.4106 57.9586 -11.5032 ENERGY: 356250 2784.6557 12032.0475 6332.8542 253.5626 -122248.2520 1891.4123 720.2420 0.0000 30865.2446 -67368.2331 300.5611 -67154.0686 -67147.2739 300.0621 -46.7093 -19.8217 460479.3860 -22.0361 -22.6248 TCL: membrane dimensions at step 105300: {16.3551035304 -15.1384143223} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5284 5422 5533 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 10047 10062 10110 10140 10161 10170 10224 10236 10245 10275 10332 10389 10413 10416 10431 10479 10575 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15267 15324 15582 15633 15804 15828 16086 16215 18979 19126 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 28984 30702 30834 30867 30921 30945 32792 36669 36720 39217 40930 43003 43894 44644 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4603 4651 4654 4681 4702 4741 4771 4777 4855 4897 4948 4960 4966 4996 5068 5182 5221 5323 5569 5809 9855 9906 9945 10188 10248 10287 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15045 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19861 19900 21346 21421 24142 24979 25423 25456 26110 26497 27346 28240 28519 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 39331 39532 39829 40024 43387 44842 45253 46834 TCL: Reassign waters to push at step: 105300 PRESSURE: 356300 -7.74866 0.100239 497.383 -249.954 -533.342 75.6768 112.688 -111.592 62.794 GPRESSURE: 356300 33.9796 -74.7535 470.499 -221.549 -389.294 88.5022 82.3851 5.36973 -17.4267 PRESSAVG: 356300 -106.611 216.039 408.538 -9.82767 -1.98511 192.864 164.22 31.5213 -4.51763 GPRESSAVG: 356300 -111.529 214.39 408.605 -16.8949 3.07984 193.455 168.601 29.2961 2.1745 ENERGY: 356300 2736.1625 12104.3538 6363.4644 253.7738 -122172.2482 1960.7846 726.8531 0.0000 30679.0468 -67347.8091 298.7480 -67131.9161 -67134.5425 300.7795 -159.4323 -124.2469 459569.6246 -37.7045 -35.4249 PRESSURE: 356350 27.3964 522.553 -80.6751 396.386 -217.589 268.78 -501.992 -53.9962 -490.351 GPRESSURE: 356350 27.0056 460.383 -29.5919 421.891 -257.632 322.907 -436.249 -206.272 -346.208 PRESSAVG: 356350 -62.4538 363.454 357.068 115.281 -75.2597 137.752 -81.1251 -134.341 51.6206 GPRESSAVG: 356350 -54.2498 365.208 360.768 113.682 -82.6973 141.522 -84.135 -129.214 50.7156 ENERGY: 356350 2817.7861 12010.9722 6263.1403 248.7830 -122327.0542 2061.8124 729.6774 0.0000 30793.1156 -67401.7672 299.8588 -67186.1808 -67188.0771 299.6946 -226.8479 -192.2783 459103.9726 -28.6976 -28.7438 TCL: membrane dimensions at step 105400: {16.3371697619 -15.1905444169} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5533 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10431 10479 10575 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15267 15324 15582 15633 15804 15828 15882 16086 16215 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27397 27976 28984 30867 30921 30945 32708 34744 36669 36720 39217 40930 43003 43894 44644 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4603 4651 4654 4681 4702 4741 4771 4777 4789 4855 4897 4948 4966 4996 5068 5182 5221 5323 5569 5809 9906 10188 10248 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15045 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19357 19393 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 27346 28240 28519 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 37252 39331 39829 40024 44842 45253 TCL: Reassign waters to push at step: 105400 PRESSURE: 356400 -244.249 -68.0768 248.775 134.122 -64.8318 143.589 -54.1765 98.0899 42.6988 GPRESSURE: 356400 -223.837 12.2219 193.689 209.462 65.8465 214.4 -160.96 85.4272 -33.5665 PRESSAVG: 356400 81.2767 180.504 299.761 259.63 -37.5874 104.616 -54.6391 -105.484 -54.2345 GPRESSAVG: 356400 79.8862 192.439 302.776 262.518 -26.9418 104.491 -57.607 -105.213 -55.586 ENERGY: 356400 2723.2304 11964.5159 6343.1642 247.8723 -122072.7623 1918.6964 738.8425 0.0000 30923.5942 -67212.8465 301.1293 -66998.6186 -66996.4099 300.4105 -88.7939 -63.8523 459242.5884 -3.5151 -0.8806 PRESSURE: 356450 -72.0705 -125.187 184.988 397.405 -320.144 118.924 37.3539 418.735 -732.098 GPRESSURE: 356450 21.8482 -69.0255 211.405 421.183 -427.733 22.9863 164.151 475.587 -638.088 PRESSAVG: 356450 15.3919 -150.777 60.3637 264.689 64.4747 -63.0245 -156.958 54.3335 -31.7465 GPRESSAVG: 356450 15.2061 -152.203 58.5345 270.371 62.8751 -69.4949 -144.197 60.8539 -32.4825 ENERGY: 356450 2766.4727 12002.1335 6349.5705 241.1759 -122107.5216 1753.3071 726.5540 0.0000 31002.8306 -67265.4773 301.9009 -67052.7236 -67046.4759 301.2565 -374.7708 -347.9908 458984.1372 16.0400 15.1996 TCL: membrane dimensions at step 105500: {16.3551589368 -15.1750325663} TCL: Waters to push Up: 4435 4453 4540 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5533 5611 5713 5737 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10200 10224 10236 10245 10332 10389 10413 10431 10479 10575 10671 10779 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 16086 16215 18979 19126 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 26899 27397 27976 28984 30867 30945 34744 36669 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4789 4819 4855 4897 4948 4960 4966 4996 5182 5221 5323 5569 5584 5809 9906 9909 9945 10188 10248 10287 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15045 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36778 36856 39331 39532 39829 40024 44842 45253 TCL: Reassign waters to push at step: 105500 PRESSURE: 356500 22.144 -14.0014 44.6663 322.929 391.694 -103.065 40.1669 44.767 620.757 GPRESSURE: 356500 2.13135 128.829 -28.4299 268.185 379.23 -18.5403 -21.8891 70.8606 710.073 PRESSAVG: 356500 17.3224 -197.224 -129.008 280.429 -11.5583 -151.876 -224.289 188.975 1.12541 GPRESSAVG: 356500 17.2683 -197.264 -119.623 277.205 -14.0225 -142.432 -234.692 185.875 1.0854 TIMING: 356500 CPU: 2969.96, 0.0277089/step Wall: 2969.96, 0.0277089/step, 1.1199 hours remaining, 87810 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 356500 2771.4659 11989.1898 6362.4377 257.2964 -122294.3405 2002.4368 724.4738 0.0000 30885.9570 -67301.0831 300.7628 -67085.7383 -67088.8888 300.8530 344.8650 363.8113 459201.2430 2.2965 1.4437 PRESSURE: 356550 538.227 162.325 -501.766 110.07 280.974 -16.6598 -55.8402 -172.078 361.506 GPRESSURE: 356550 529.162 83.7791 -563.419 -16.7668 373.881 -8.10162 51.8923 -178.762 353.211 PRESSAVG: 356550 41.9158 -47.0308 -179.395 81.7163 75.1349 56.0304 91.3689 53.089 -59.2942 GPRESSAVG: 356550 38.8638 -39.7468 -181.846 78.0171 75.7581 57.8925 89.4915 45.8297 -63.7922 ENERGY: 356550 2719.8680 11986.7392 6291.8773 239.2284 -122130.5222 1934.1666 711.2431 0.0000 31021.4942 -67225.9053 302.0827 -67010.4585 -67015.7249 300.9399 393.5692 418.7513 459060.5418 19.2522 16.9432 TCL: membrane dimensions at step 105600: {16.3442445813 -15.163799636} TCL: Waters to push Up: 4435 4453 4465 4540 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10200 10224 10236 10245 10332 10389 10413 10431 10479 10575 10671 10740 10779 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15291 15582 15633 15804 15828 16086 16215 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 26512 26899 27976 28984 30867 30945 34744 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4444 4480 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4789 4819 4855 4897 4948 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 9909 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15045 15150 15282 15288 15357 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 27346 28240 30876 30882 30897 32765 32822 32855 34726 34732 36588 36657 36856 39331 39829 40024 45253 TCL: Reassign waters to push at step: 105600 PRESSURE: 356600 -189.91 256.46 1.59368 150.473 270.06 647.995 341.714 194.051 -212.674 GPRESSURE: 356600 -160.408 211.357 102.033 230.277 252.272 668.963 383.374 172.572 -185.878 PRESSAVG: 356600 37.629 90.5543 -381.083 21.5468 6.45432 391.036 100.671 91.9808 67.0347 GPRESSAVG: 356600 38.6939 88.7233 -389.987 17.666 7.37421 391.398 116.678 87.6053 67.1513 ENERGY: 356600 2789.9733 11981.9088 6318.0344 256.2944 -122010.2745 1812.9194 720.9599 0.0000 30773.4566 -67356.7277 299.6673 -67142.2258 -67142.1473 300.2965 -44.1748 -31.3382 460368.0083 37.0393 37.7398 PRESSURE: 356650 254.465 285.712 571.03 224.47 -116.748 398.985 491.253 41.4228 -2.50101 GPRESSURE: 356650 381.074 150.016 532.574 168.023 -161.709 401.871 335.684 -19.8444 -14.3631 PRESSAVG: 356650 18.0412 182.825 73.3377 74.4428 -13.5274 282.492 175.33 -143.916 34.6343 GPRESSAVG: 356650 15.7454 181.597 79.7161 84.2284 -18.3871 279.366 159.47 -146.095 37.7906 ENERGY: 356650 2799.3635 12037.5225 6289.9907 257.2942 -122312.5263 1956.6800 713.3240 0.0000 30886.0257 -67372.3257 300.7635 -67157.0214 -67159.9259 300.9542 45.0719 68.3339 459334.2811 13.0493 11.7163 TCL: membrane dimensions at step 105700: {16.3290143281 -15.1323485307} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10245 10332 10389 10413 10431 10479 10671 10740 10779 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 16086 16215 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 26899 27976 28984 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4480 4585 4591 4603 4624 4651 4654 4681 4741 4771 4777 4789 4819 4855 4948 4966 4996 5182 5221 5323 5569 5584 5809 9855 9906 9939 10188 10248 10287 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15045 15102 15282 15288 15357 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19861 19900 21346 21421 24142 24979 25423 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 39331 39829 40024 44842 45253 TCL: Reassign waters to push at step: 105700 PRESSURE: 356700 536.867 221.735 202.164 331.146 -456.683 38.6996 -124.193 3.77851 -570.765 GPRESSURE: 356700 539.012 217.837 163.57 288.55 -450.798 -27.604 -169.844 11.7323 -516.379 PRESSAVG: 356700 121.409 264.47 323.124 281.378 33.7828 -47.5871 59.2932 -210.496 -91.5658 GPRESSAVG: 356700 125.568 257.206 314.322 279.075 37.2128 -53.6671 63.313 -199.003 -90.707 ENERGY: 356700 2723.9598 11974.3193 6352.6522 258.1261 -122166.1063 1821.3996 734.0244 0.0000 30993.4137 -67308.2113 301.8092 -67097.0889 -67083.3728 300.4284 -163.5269 -142.7215 459288.9139 21.2086 24.0245 PRESSURE: 356750 409.614 -16.3883 55.9952 -37.467 -245.723 -264.744 -69.7942 -188.159 360.479 GPRESSURE: 356750 531.208 23.9676 108.678 4.6205 -220.373 -301.953 -81.6515 -66.5016 281.974 PRESSAVG: 356750 -92.9908 66.0922 127.561 166.312 -43.5091 -155.281 -137.984 -99.0509 -44.6773 GPRESSAVG: 356750 -92.633 67.2889 131.166 176.081 -37.3575 -148.863 -130.828 -108.081 -43.9037 ENERGY: 356750 2759.5364 12069.8209 6315.1366 250.7639 -122087.7371 1943.6064 737.3712 0.0000 30751.7176 -67259.7841 299.4556 -67045.4977 -67044.2593 299.9568 174.7900 197.6029 459504.0665 -60.3924 -57.9647 TCL: membrane dimensions at step 105800: {16.3311719487 -15.1412865917} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5422 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15267 15324 15582 15633 15804 15828 16086 16215 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 26899 27976 28984 30867 30945 34744 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4480 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4789 4819 4855 4897 4948 4966 4996 5182 5221 5323 5569 5584 5635 5809 9906 10188 10248 10350 10353 10383 10455 10461 10590 10617 10698 10818 10821 10977 11004 14913 14949 15045 15102 15282 15288 15357 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19021 19030 19060 19123 19150 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 38197 39331 39532 39829 40024 45253 TCL: Reassign waters to push at step: 105800 PRESSURE: 356800 -411.539 160.22 -201.214 48.9095 -94.6765 -43.7991 54.1686 -325.11 -115.716 GPRESSURE: 356800 -361.379 50.5948 -242.873 -5.12297 -158.058 -74.3684 -156.889 -222.021 -1.99514 PRESSAVG: 356800 67.745 -71.2963 -183.545 -157.391 -22.0944 -76.6365 -109.331 -213.202 -25.6885 GPRESSAVG: 356800 67.058 -64.1925 -193.605 -164.728 -20.996 -82.152 -107.062 -208.992 -25.3569 ENERGY: 356800 2775.1738 12067.8911 6349.0781 255.2753 -121918.8874 1813.5126 709.7175 0.0000 30740.1057 -67208.1334 299.3425 -66994.5224 -66991.1123 299.7795 -207.3104 -173.8108 460117.4033 6.6540 6.9017 PRESSURE: 356850 109.25 10.9025 -454.757 -22.0944 -433.895 71.4804 -67.7809 29.7119 180.604 GPRESSURE: 356850 18.3707 -4.10737 -449.895 -115.151 -386.119 125.613 107.567 57.7697 214.468 PRESSAVG: 356850 35.3077 -53.6564 -411.558 -118.179 -63.5102 65.8291 -34.7351 -126.952 -30.4157 GPRESSAVG: 356850 33.4424 -67.4983 -408.428 -113.002 -64.3196 72.0768 -36.7225 -135.371 -25.4173 ENERGY: 356850 2723.6818 11947.5467 6300.4263 250.6061 -121800.3931 1810.5900 738.1928 0.0000 30840.3087 -67189.0407 300.3183 -66971.6188 -66980.3739 300.7060 -48.0136 -51.0933 459477.7883 -19.5394 -18.7649 TCL: membrane dimensions at step 105900: {16.2937933666 -15.1233363652} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15291 15324 15582 15633 15804 15828 16086 16215 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 26899 27976 28984 30702 30834 30867 30945 36669 36720 39217 40930 43003 43894 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4603 4624 4651 4654 4681 4741 4771 4777 4819 4855 4897 4948 4966 4996 5068 5182 5221 5569 5584 5635 5809 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10464 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14955 15045 15102 15282 15288 15357 15471 15486 15489 15522 15552 15615 15654 15756 15825 15984 16068 16074 16077 19021 19030 19060 19123 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 27346 28240 28519 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 38197 39331 39532 39715 39829 40024 45253 TCL: Reassign waters to push at step: 105900 PRESSURE: 356900 71.616 -45.2536 65.3691 -67.639 -87.6201 128.781 343.095 283.076 10.2286 GPRESSURE: 356900 232.386 -118.311 78.2287 7.87473 -89.8168 29.1407 394.441 220.742 16.6106 PRESSAVG: 356900 -53.2382 -86.908 -165.78 -84.2856 -66.8178 -37.5644 103.178 87.1981 -2.58384 GPRESSAVG: 356900 -42.7257 -72.1798 -159.936 -73.9165 -68.1825 -41.8018 107.114 94.5398 -10.2026 ENERGY: 356900 2753.6998 12040.4509 6268.7527 257.7655 -121934.2050 1921.0464 708.6482 0.0000 30852.8195 -67131.0220 300.4401 -66918.0133 -66909.6402 300.5313 -1.9252 53.0598 460172.4482 -40.8799 -40.3703 PRESSURE: 356950 -242.972 -258.704 -42.3385 -203.828 -461.315 57.0365 109.921 -44.5178 15.0471 GPRESSURE: 356950 -337.119 -210.484 -49.2246 -159.457 -419.519 -70.9 79.7985 -20.6557 125.246 PRESSAVG: 356950 4.92504 -37.3323 -136.861 -83.6449 46.8589 -100.603 102.754 -58.2436 -7.55033 GPRESSAVG: 356950 -5.20704 -46.4996 -142.325 -97.6939 45.9259 -106.222 100.519 -70.9411 4.88473 ENERGY: 356950 2810.4307 12017.4720 6268.7145 250.1301 -121892.4691 1909.7460 727.0430 0.0000 30748.9272 -67160.0057 299.4285 -66948.4045 -66932.7463 301.0065 -229.7466 -210.4641 460369.2060 14.7445 15.2012 TCL: membrane dimensions at step 106000: {16.3051720596 -15.1358052413} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5533 5611 5713 5737 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10275 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 16086 16215 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 30702 30867 30945 32708 36669 36720 39217 40930 43003 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4603 4651 4654 4681 4741 4771 4777 4789 4819 4855 4897 4948 4966 4996 5068 5182 5221 5323 5569 5584 5635 5809 5875 9855 9906 9909 10188 10248 10287 10350 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15045 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19150 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25330 25423 26110 26497 26746 27346 27514 28240 28519 30876 30882 32765 32822 32855 34726 34732 36588 36657 39331 39715 39829 40024 45253 TCL: Reassign waters to push at step: 106000 WRITING COORDINATES TO DCD FILE AT STEP 357000 WRITING COORDINATES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 357000 151.048 -189.195 78.3792 -177.512 18.8079 153.776 -38.7157 -152.553 -87.5388 GPRESSURE: 357000 261.755 -68.3419 -23.3422 -240.484 -68.9111 70.1658 -38.5067 28.2579 -33.1774 PRESSAVG: 357000 56.6687 -163.827 -48.4236 -142.66 -47.2307 16.8556 15.4414 -174.93 33.8635 GPRESSAVG: 357000 59.4029 -163.714 -41.3299 -137.471 -46.8571 35.4196 1.73353 -161.408 29.0352 TIMING: 357000 CPU: 2983.99, 0.0280618/step Wall: 2983.99, 0.0280618/step, 1.13027 hours remaining, 88010 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 357000 2742.0891 12144.8630 6279.1967 275.0185 -121888.3478 1853.9284 725.3565 0.0000 30799.5792 -67068.3163 299.9217 -66847.4721 -66865.9350 300.8932 27.4392 53.2222 460044.5502 14.4338 13.8603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 357000 PRESSURE: 357050 -195.494 363.048 122.179 383.313 310.283 364.815 -103.679 77.7989 671.428 GPRESSURE: 357050 -247.689 343.914 102.98 252.592 367.238 275.784 -147.918 -8.17887 754.867 PRESSAVG: 357050 -7.65177 22.7282 65.4408 29.7396 -57.7285 269.676 -169.17 -56.187 17.9236 GPRESSAVG: 357050 -8.22458 16.5151 56.0897 25.4499 -65.2875 264.434 -157.132 -55.9896 23.4541 ENERGY: 357050 2738.0153 12013.4945 6325.2276 258.9724 -121925.2055 1720.6773 739.7999 0.0000 31049.9672 -67079.0513 302.3599 -66865.4966 -66853.1665 301.0489 262.0720 291.4717 459643.1073 -15.8189 -16.6860 TCL: membrane dimensions at step 106100: {16.3162516557 -15.0690372972} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15324 15582 15633 15804 15828 16086 16215 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 23800 25804 25852 25921 26899 27976 28984 30834 30867 30945 32708 34717 36720 39217 40930 43003 44644 45706 46669 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4585 4591 4603 4651 4654 4681 4702 4741 4771 4777 4819 4855 4897 4966 4996 5182 5221 5323 5569 5584 5635 5809 5875 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10596 10617 10698 10818 10821 10977 11004 14913 14949 15045 15102 15282 15288 15357 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19150 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 27346 27514 28240 28519 30876 30882 30969 32765 32822 32855 34726 34732 36588 36657 36856 39331 39715 39829 40024 45253 46834 TCL: Reassign waters to push at step: 106100 PRESSURE: 357100 -35.1283 -25.2894 162.642 181.129 365.341 -139.915 135.791 -215.71 228.309 GPRESSURE: 357100 -19.2254 -49.5037 72.199 191.947 445.099 -136.912 206.674 -74.8609 192.296 PRESSAVG: 357100 41.978 35.2119 205.696 184.505 80.5495 204.402 48.5907 -30.7944 57.7937 GPRESSAVG: 357100 39.3658 31.0428 203.425 188.489 87.4512 201.896 39.5573 -38.0883 48.0847 ENERGY: 357100 2809.9396 12037.0681 6329.3256 244.7365 -122137.8290 1987.3196 723.8219 0.0000 30981.0159 -67024.6018 301.6885 -66806.7594 -66810.8257 301.7674 186.1740 206.0567 458801.5030 60.1071 58.3005 PRESSURE: 357150 -248.245 -236.747 -119.097 -95.4228 -253.597 -238.043 186.032 -133.766 -594.077 GPRESSURE: 357150 -382.931 -136.598 -109.914 -64.4885 -223.313 -165.256 318.949 -56.721 -447.868 PRESSAVG: 357150 69.7002 -86.8163 -148.278 151.902 -34.7262 -75.1894 -26.4739 -51.3511 -129.653 GPRESSAVG: 357150 71.7865 -82.2195 -146.814 147.443 -35.8395 -75.7698 -12.4291 -51.1352 -119.976 ENERGY: 357150 2767.3811 12163.2246 6280.3959 258.4366 -121744.3547 1581.6114 709.2601 0.0000 31010.6351 -66973.4100 301.9769 -66750.3109 -66770.3816 301.7563 -365.3061 -351.3706 459672.0079 -31.5597 -28.0097 TCL: membrane dimensions at step 106200: {16.2984818372 -15.0872250261} TCL: Waters to push Up: 4435 4453 4465 4540 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10416 10431 10479 10671 10779 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15225 15291 15324 15582 15633 15804 15828 16086 16215 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 28984 30702 30834 30867 30945 34744 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4585 4591 4603 4651 4654 4681 4741 4771 4819 4855 4897 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15045 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 19000 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 38197 39331 39829 40024 43858 45253 TCL: Reassign waters to push at step: 106200 PRESSURE: 357200 525.423 -364.238 -271.312 -245.946 136.827 -9.81616 230.822 149.739 197.548 GPRESSURE: 357200 560.341 -368.604 -375.385 -123.535 166.987 43.1243 265.337 -8.66561 183.742 PRESSAVG: 357200 -61.9291 -114.1 -349.791 -44.2043 -5.77717 147.86 97.7664 277.804 -28.3708 GPRESSAVG: 357200 -57.7594 -109.496 -346.741 -39.3978 -7.64462 149.245 93.5945 272.468 -29.9034 ENERGY: 357200 2752.6063 12017.7284 6286.1219 262.4392 -121885.0687 1804.7427 718.9004 0.0000 31186.8095 -66855.7203 303.6925 -66639.0941 -66634.1995 301.5472 286.5995 303.6903 459258.6569 -32.0257 -31.7691 PRESSURE: 357250 -621.815 -15.0387 243.031 59.2829 -338.341 129.875 228.138 211.461 -130.085 GPRESSURE: 357250 -432.489 -150.566 290.183 33.2919 -370.191 209.776 286.589 28.502 -176.766 PRESSAVG: 357250 6.84494 -184.061 -81.6993 16.0941 -0.732605 -25.1105 191.553 133.416 134.75 GPRESSAVG: 357250 6.25933 -202.32 -80.2273 22.3414 5.30703 -33.494 190.389 143.415 128.498 ENERGY: 357250 2801.8082 12139.1901 6310.8873 237.7647 -121848.4350 1559.1985 721.8954 0.0000 31028.3614 -67049.3295 302.1495 -66831.6387 -66827.5969 302.3323 -363.4139 -326.4821 459747.6100 46.9542 46.6882 TCL: membrane dimensions at step 106300: {16.2911296431 -15.126792256} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5905 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10416 10431 10479 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15291 15324 15582 15633 15804 15828 15882 16086 16215 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 21280 23800 25804 25852 25921 26899 27976 28984 30702 30834 30867 30945 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4585 4591 4603 4651 4654 4681 4741 4771 4777 4789 4855 4897 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 15045 15102 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19717 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 38197 39331 39829 40024 45253 TCL: Reassign waters to push at step: 106300 PRESSURE: 357300 15.0682 9.98443 82.3998 -10.1962 -153.07 182.099 -101.135 -63.6711 107.726 GPRESSURE: 357300 128.579 31.3786 117.45 76.9371 -127.629 307.071 -25.3069 -175.913 13.7696 PRESSAVG: 357300 -45.4882 20.9429 266.267 30.8552 -39.492 30.8246 122.321 -53.8962 29.7698 GPRESSAVG: 357300 -42.3022 22.1161 281.994 26.7915 -48.1155 38.7234 119.641 -64.1879 30.5689 ENERGY: 357300 2750.9958 11973.3570 6328.1669 235.0116 -122169.3005 1992.7928 721.6958 0.0000 30888.8831 -67278.3973 300.7913 -67065.6811 -67045.4202 300.7862 -10.0921 4.9066 460023.5342 -18.4035 -19.9496 PRESSURE: 357350 -243.244 -53.8937 314.521 -112.49 48.1819 86.5519 158.771 -44.5255 -813.273 GPRESSURE: 357350 -250.077 -167.786 267.999 60.695 26.8562 75.1918 91.3897 -28.3883 -747.11 PRESSAVG: 357350 35.7628 -94.1742 118.168 -106.061 53.0805 13.422 -75.711 -194.997 -68.4529 GPRESSAVG: 357350 35.4861 -88.1969 93.6576 -104.418 52.7534 21.1873 -62.0663 -186.643 -62.8176 ENERGY: 357350 2792.7768 12000.9654 6352.9444 263.4946 -121972.8599 1702.8681 738.7040 0.0000 30849.9013 -67271.2053 300.4117 -67054.9525 -67054.2482 300.1682 -336.1116 -323.4434 461131.5645 6.7968 8.4740 TCL: membrane dimensions at step 106400: {16.3468033427 -15.1334333882} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5533 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10671 10740 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15291 15324 15582 15633 15804 15828 15882 16086 16215 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 21280 23800 25804 25852 25921 26899 27976 28984 30867 30945 34744 36642 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4585 4603 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5323 5569 5584 5809 5875 9855 9906 9909 10188 10248 10287 10350 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14919 14949 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15909 15984 16032 16068 16074 16077 19000 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19717 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 38197 39331 39532 39829 40024 45253 TCL: Reassign waters to push at step: 106400 PRESSURE: 357400 -167.172 -139.402 206.901 19.7726 -241.031 149.214 43.109 7.61914 280.082 GPRESSURE: 357400 -91.0316 -202.233 262.691 -9.21296 -188.725 -9.55352 7.01586 86.7709 247.368 PRESSAVG: 357400 -48.967 -95.05 -115.024 -54.7794 -87.6265 138.095 -218.659 31.3613 49.6015 GPRESSAVG: 357400 -44.7835 -90.1043 -109.685 -57.3758 -89.6485 132.389 -232.939 27.485 49.2218 ENERGY: 357400 2799.1103 12064.4704 6265.5994 233.7741 -121983.7243 1738.4896 730.5388 0.0000 30908.1294 -67243.6123 300.9787 -67027.5712 -67028.1950 301.1427 -42.7070 -10.7962 460369.3965 -28.9973 -28.4034 PRESSURE: 357450 -11.058 -200.71 -26.7661 -7.67171 -137.575 246.647 -116.995 222.224 -339.718 GPRESSURE: 357450 2.66176 -175.277 127.922 20.9438 -49.0633 261.444 -61.7699 326.159 -360.391 PRESSAVG: 357450 -8.16475 -226.025 131.556 -13.6968 -92.1737 153.167 -56.6614 61.5087 -75.7215 GPRESSAVG: 357450 -16.5291 -226.738 143.055 -19.7847 -80.8885 138.607 -63.1239 73.6131 -78.1139 ENERGY: 357450 2779.4554 11999.4682 6369.4914 246.6380 -121757.6758 1723.2985 747.1336 0.0000 30722.1187 -67170.0720 299.1674 -66951.8825 -66964.4988 299.6946 -162.7837 -135.5976 460759.4929 -58.6866 -58.5105 TCL: membrane dimensions at step 106500: {16.326324894 -15.1937631828} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10671 10779 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16086 16215 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 28984 30867 30945 34717 34744 36642 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4576 4585 4603 4651 4654 4681 4741 4771 4777 4855 4897 4966 4996 5068 5182 5221 5323 5569 5584 5809 5875 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15102 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15909 15984 16032 16068 16077 18964 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19678 19717 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 34726 34732 36588 36657 36856 39331 39829 40024 43387 45253 TCL: Reassign waters to push at step: 106500 PRESSURE: 357500 -449.869 -244.065 51.1335 -158.751 132.61 -26.5604 325.477 -30.7497 -449.659 GPRESSURE: 357500 -419.227 -325.911 32.5382 -62.0736 168.685 3.44903 352.365 -100.498 -433.231 PRESSAVG: 357500 -37.6785 -118.068 44.4987 -5.66743 -12.9465 83.9135 153.221 35.8217 -10.0811 GPRESSAVG: 357500 -43.2004 -117.043 38.8937 -3.84634 -23.2564 100.604 158.347 32.2443 -2.34583 TIMING: 357500 CPU: 2997.94, 0.0279039/step Wall: 2997.94, 0.0279039/step, 1.12003 hours remaining, 87772 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 357500 2779.9638 12115.8224 6298.5827 257.9104 -121928.0551 1703.0930 723.1696 0.0000 30816.1883 -67233.3248 300.0834 -67016.4402 -67022.6095 299.8564 -255.6393 -227.9242 460202.0934 -20.2354 -22.9342 PRESSURE: 357550 -150.391 -148.39 -345.273 66.3143 -693.985 -212.764 -40.1804 -380.162 -336.178 GPRESSURE: 357550 -206.665 -134.882 -413.9 155.888 -541.313 -53.3951 40.9016 -461.615 -392.325 PRESSAVG: 357550 -0.862682 -126.718 -228.089 15.0173 33.133 -57.4045 90.7869 -165.125 55.6856 GPRESSAVG: 357550 1.47692 -121.654 -236.463 20.9158 37.826 -58.4179 86.8815 -170.707 48.7183 ENERGY: 357550 2751.9297 12013.3223 6283.2059 233.2783 -121969.1400 1761.8555 739.5633 0.0000 30902.0074 -67283.9774 300.9191 -67070.6070 -67062.8426 300.6167 -393.5183 -380.1007 460158.0547 29.3186 29.3404 TCL: membrane dimensions at step 106600: {16.3470410015 -15.239732356} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10416 10431 10479 10575 10671 10779 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15291 15324 15582 15633 15804 15828 15882 16086 16215 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 26512 27976 28984 30834 30867 30921 30945 32708 36642 36669 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4576 4585 4603 4624 4651 4654 4681 4741 4771 4855 4897 4966 4996 5044 5068 5182 5221 5569 5584 5809 5875 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 15711 15756 15909 15984 16068 16077 18964 19000 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19678 19717 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 30969 32765 32822 34726 34732 36588 36657 36856 38197 39331 39829 40024 43387 44842 45253 TCL: Reassign waters to push at step: 106600 PRESSURE: 357600 315.336 -202.721 -499.441 13.6698 -105.599 272.866 -404.841 -15.0705 -259.111 GPRESSURE: 357600 299.858 -184.95 -369.783 -8.24414 -96.6621 343.025 -387.277 -150.685 -182.863 PRESSAVG: 357600 -59.1255 -233.519 -260.34 26.9945 -39.0321 -71.9408 -38.6762 -333.707 95.3536 GPRESSAVG: 357600 -56.7332 -240.909 -252.616 26.5451 -37.7714 -68.5756 -38.0731 -342.292 91.1889 ENERGY: 357600 2784.9028 11987.6964 6325.9320 255.4808 -122424.0894 2107.7623 746.6942 0.0000 30958.1714 -67257.4494 301.4660 -67041.6029 -67040.3667 300.2590 -16.4580 6.7773 459384.8323 -0.9347 -1.1052 PRESSURE: 357650 14.1036 257.751 -233.281 7.83013 119.66 9.95833 -307.38 4.59916 -245.429 GPRESSURE: 357650 68.629 103.703 -350.642 -31.0199 56.9327 110.974 -188.469 -203.886 -130.503 PRESSAVG: 357650 44.2924 127.862 -201.491 88.9581 -17.787 43.4157 -252.404 -63.2724 -42.9407 GPRESSAVG: 357650 45.1937 130.477 -202.107 83.5126 -23.1155 35.8254 -250.078 -51.5589 -38.7427 ENERGY: 357650 2870.6038 11995.3747 6320.7993 251.3777 -122060.7500 1818.5183 733.6342 0.0000 30844.6418 -67225.8001 300.3605 -67011.5504 -67003.4048 300.5621 -37.2218 -1.6471 460056.5319 -5.4784 -5.5548 TCL: membrane dimensions at step 106700: {16.3620964819 -15.2150187099} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16086 16215 16257 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 28984 30867 30945 32708 34717 34744 36642 36669 36720 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4576 4585 4591 4603 4624 4651 4654 4681 4741 4771 4855 4897 4966 4996 5044 5068 5182 5221 5323 5569 5584 5635 5809 9855 9861 9906 9939 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15282 15288 15357 15396 15471 15486 15522 15552 15615 15654 15756 15909 15984 16068 16077 18964 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19717 19744 19771 21346 21421 24142 24979 25423 26110 26497 27346 28240 30876 30882 30969 32765 32822 32855 34726 34732 36588 36657 36856 38197 39331 39715 39829 40024 43387 43858 44842 45253 TCL: Reassign waters to push at step: 106700 PRESSURE: 357700 -471.244 -204.981 156.409 -455.159 508.616 259.727 159.424 267.844 -423.182 GPRESSURE: 357700 -427.324 -170.629 -22.7444 -284.764 493.719 259.32 61.0341 331.919 -365.089 PRESSAVG: 357700 -20.6916 84.9087 -41.3692 -172.901 -6.81845 168.32 -118.987 146.08 50.0935 GPRESSAVG: 357700 -27.986 66.9168 -49.7082 -169.12 -6.68787 172.542 -124.948 139.542 50.5152 ENERGY: 357700 2736.2895 12038.1451 6357.8265 274.0750 -122243.5870 2020.7040 746.5200 0.0000 30857.0288 -67212.9982 300.4811 -66996.7980 -67000.0080 300.1019 -128.6033 -99.5645 460348.9301 7.5278 5.2804 PRESSURE: 357750 -16.2369 55.5067 -245.753 -51.9603 -116.229 38.0173 58.1105 37.0198 184.341 GPRESSURE: 357750 -69.9914 2.49537 -284.505 -105.12 111.323 57.2227 131.309 80.1495 77.6548 PRESSAVG: 357750 48.5629 -55.5773 -115.008 -257.96 -115.001 194.343 -2.09454 206.582 -42.7147 GPRESSAVG: 357750 44.6953 -47.0013 -113.178 -250.782 -108.826 182.588 7.05835 210.715 -43.273 ENERGY: 357750 2745.8911 12029.2949 6408.8661 252.1743 -121908.7867 1702.1804 714.5682 0.0000 30823.4240 -67232.3877 300.1539 -67017.9153 -67015.9373 299.4467 17.2920 39.6621 461116.0511 -36.3843 -35.8014 TCL: membrane dimensions at step 106800: {16.3559727134 -15.2498554476} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5329 5422 5611 5713 5785 5827 5836 5968 9852 9858 9882 9918 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 16086 16215 16257 19126 19132 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 27976 30867 30945 32708 34744 36642 36669 36720 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4576 4585 4603 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5323 5569 5584 5635 5809 9855 9861 9906 10188 10248 10287 10350 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 15102 15282 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15909 15984 16068 16077 19000 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19411 19468 19678 19717 19744 19771 21346 24142 24979 25423 26110 26497 27346 28240 30876 30882 30969 32822 34726 34732 36588 36657 36856 39331 39829 40024 43387 43858 44842 45253 46924 TCL: Reassign waters to push at step: 106800 PRESSURE: 357800 141.719 -81.0748 309.738 86.312 143.756 -160.465 354.293 -229.155 435.524 GPRESSURE: 357800 192.178 -186.985 359.559 106.167 118.878 -66.6755 200.734 -328.365 453.564 PRESSAVG: 357800 -31.3513 -226.726 46.929 -193.603 64.8854 110.55 289.298 62.2006 4.44154 GPRESSAVG: 357800 -18.6981 -220.437 50.9711 -189.97 51.8491 127.676 284.321 53.6658 0.385426 ENERGY: 357800 2771.3151 12008.4313 6323.0674 258.7119 -122104.6014 1838.2362 726.7634 0.0000 31007.9857 -67170.0904 301.9511 -66955.0467 -66955.0244 299.6703 240.3331 254.8733 460393.4003 12.6585 11.1788 PRESSURE: 357850 -817.12 -255.962 239.834 -43.3007 283.608 184.315 -43.9727 33.0483 -414.397 GPRESSURE: 357850 -897.689 -224.119 202.432 73.6285 387.559 300.084 -47.8498 -119.317 -334.082 PRESSAVG: 357850 50.6211 -228.764 338.345 33.7197 -56.5722 103.703 202.654 -6.49299 23.0449 GPRESSAVG: 357850 37.3674 -224.088 331.998 22.1342 -57.6051 93.128 204.439 1.50346 36.9338 ENERGY: 357850 2879.4733 12014.1308 6372.2300 252.7732 -122050.7700 1835.0077 749.4814 0.0000 30850.4080 -67097.2657 300.4167 -66877.9095 -66892.1101 300.3328 -315.9695 -281.4037 459232.8401 5.6979 5.5654 TCL: membrane dimensions at step 106900: {16.3101881991 -15.2731526122} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5284 5422 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 16086 16215 16257 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27976 28984 30834 30867 30945 32708 34717 34744 36642 36669 36720 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4576 4585 4603 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5323 5584 5809 9855 9906 9939 10188 10248 10287 10350 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19717 19744 19771 19900 21346 24142 24979 25423 26110 26497 27346 28240 30876 30882 30969 32765 32822 34726 34732 36588 36657 36856 39331 39829 40024 43387 43858 44842 45253 46924 TCL: Reassign waters to push at step: 106900 PRESSURE: 357900 66.4896 -9.1769 253.573 130.792 54.5411 -31.6005 246.487 -143.855 687.943 GPRESSURE: 357900 174.12 3.44754 205.307 234.726 137.599 13.0812 131.713 -101.719 636.237 PRESSAVG: 357900 17.0085 -124.134 73.0157 55.4576 -31.0337 89.0086 -83.3216 -36.0866 49.7017 GPRESSAVG: 357900 20.574 -125.377 70.2478 66.2951 -27.6118 90.9611 -81.5631 -37.0293 44.5215 ENERGY: 357900 2768.3190 11977.6299 6374.2685 285.7675 -122436.4221 2076.9198 711.8493 0.0000 31036.8447 -67204.8234 302.2321 -66989.9998 -66982.4377 300.8334 269.6579 315.9856 458673.0005 11.8922 12.4946 PRESSURE: 357950 -159.939 311.616 -47.6561 230.784 -117.468 -399.913 138.986 -70.3722 231.639 GPRESSURE: 357950 -131.143 275.054 -86.3806 114.444 -39.7299 -243.614 235.732 -207.844 228.23 PRESSAVG: 357950 24.7461 45.9413 -189.235 80.6567 1.55938 -165.184 -52.2289 -85.0075 -27.411 GPRESSAVG: 357950 27.813 40.9201 -181.245 81.921 8.54392 -153.537 -65.448 -90.9064 -32.2751 ENERGY: 357950 2886.1200 12006.2445 6385.2517 262.1629 -122666.8163 2302.9941 729.9528 0.0000 30797.2977 -67296.7927 299.8995 -67080.5214 -67081.2968 300.8998 -15.2560 19.1190 459184.1444 -0.3685 1.3606 TCL: membrane dimensions at step 107000: {16.303933219 -15.3132472758} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10608 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16086 16215 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 30867 30945 32708 34717 34744 36642 36720 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4585 4591 4603 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4966 4996 5182 5221 5323 5584 5809 9855 9906 9939 10188 10248 10287 10350 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15909 15984 16032 16068 16077 18964 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19717 19744 19771 19900 21346 21421 24142 24979 25423 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 38065 38197 39331 39829 40024 43387 43858 44842 45253 46924 TCL: Reassign waters to push at step: 107000 PRESSURE: 358000 15.0952 72.7433 -66.2612 -343.283 47.115 -208.792 158.883 18.717 -198.905 GPRESSURE: 358000 53.4524 174.016 -216.034 -364.377 90.6466 -268.692 291.844 -74.4888 -202.6 PRESSAVG: 358000 31.5949 256.75 -147.018 -44.5187 1.49531 -346.872 98.8661 -35.134 -32.9628 GPRESSAVG: 358000 27.6665 267.094 -157.83 -52.0994 -3.55649 -347.333 108.341 -41.2697 -29.5131 TIMING: 358000 CPU: 3011.84, 0.0278063/step Wall: 3011.84, 0.0278063/step, 1.11225 hours remaining, 87885 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 358000 2803.0802 12090.7475 6313.5968 259.9461 -122262.6990 1939.6615 702.2906 0.0000 30906.5903 -67246.7858 300.9638 -67029.2115 -67035.8757 301.1113 -45.5651 -19.5003 459851.3128 0.0425 -1.8011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 358000 WRITING COORDINATES TO DCD FILE AT STEP 358000 WRITING COORDINATES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 358050 -158.025 -138.926 -242.346 -228.723 -492.445 211.108 -78.2992 286.34 -135.861 GPRESSURE: 358050 -221.275 -103.102 -162.64 -349.123 -461.865 142.965 -21.4472 362.882 -74.3611 PRESSAVG: 358050 -40.5643 10.2227 -78.407 -265.681 -25.9161 -90.0715 134.338 27.3781 69.8115 GPRESSAVG: 358050 -37.397 6.29019 -76.4913 -270.612 -33.5408 -96.8925 134.234 34.1959 70.1759 ENERGY: 358050 2831.2777 12051.5602 6376.4652 246.3696 -121865.9062 1707.1144 719.3825 0.0000 30651.8457 -67281.8908 298.4831 -67062.8724 -67073.3217 301.1218 -262.1107 -252.5001 460896.6137 1.1104 -0.2540 TCL: membrane dimensions at step 107100: {16.2775674579 -15.275217526} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5284 5422 5533 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10200 10224 10242 10245 10332 10389 10413 10416 10431 10479 10575 10608 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16086 16215 18952 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 21280 23452 23800 25804 25852 25921 27976 30834 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4576 4582 4585 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4966 4996 5044 5182 5221 5224 5323 5569 5584 5809 9855 9906 9939 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15909 15984 16032 16068 16077 18964 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19717 19744 19771 19900 21346 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 38065 38197 39331 39532 39829 40024 43387 43858 44842 45253 TCL: Reassign waters to push at step: 107100 PRESSURE: 358100 128.524 -65.4942 -605.428 195.393 -56.9764 -139.897 -588.765 -89.5256 -47.6825 GPRESSURE: 358100 236.175 -29.7306 -548.72 272.486 -154.091 -102.325 -385.982 -83.1262 23.9712 PRESSAVG: 358100 65.38 -50.152 -63.9578 68.3741 14.5525 48.3152 -4.13209 92.0045 61.267 GPRESSAVG: 358100 60.9284 -56.3457 -69.9817 70.6625 15.2053 54.8121 -9.63785 97.3936 65.4555 ENERGY: 358100 2809.8849 12058.5722 6284.5880 235.2885 -121961.5931 1727.6333 740.2758 0.0000 30747.5087 -67357.8417 299.4146 -67145.1003 -67130.7965 300.3459 7.9552 35.3517 460278.5261 47.0665 47.1964 PRESSURE: 358150 8.44718 -236.038 69.6971 217.403 3.86793 -360.157 -239.661 -317.033 46.7546 GPRESSURE: 358150 213.902 -160.337 106.821 164.977 -157.477 -365.152 -322.482 -204.35 74.1948 PRESSAVG: 358150 -10.2006 -330.864 -44.698 47.6122 56.9412 43.8508 -198.579 112.738 65.6452 GPRESSAVG: 358150 -4.79098 -326.622 -34.0813 52.2963 46.6726 41.7757 -207.709 109.445 69.1861 ENERGY: 358150 2815.3006 12063.7729 6285.1283 235.4952 -122263.2047 1872.4983 732.5791 0.0000 30827.5935 -67430.8368 300.1945 -67211.9861 -67225.7563 299.5125 19.6899 43.5400 460151.9562 37.4619 37.0226 TCL: membrane dimensions at step 107200: {16.2838394093 -15.2228756268} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5827 5836 5968 9852 9858 9882 9918 9987 9990 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10416 10431 10479 10608 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16086 16215 16257 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 21280 23452 23800 25804 25852 25921 26260 27976 30867 30945 32708 34744 36642 36720 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4591 4603 4624 4651 4654 4681 4741 4771 4777 4855 4966 4996 5068 5182 5221 5584 5809 9855 9906 9939 10188 10248 10287 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16032 16068 16077 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19678 19717 19744 19771 21346 21421 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 30969 32765 32822 34726 34732 36588 36657 36856 36910 38065 38197 39331 39532 39829 40024 43387 43858 44842 45253 46834 TCL: Reassign waters to push at step: 107200 PRESSURE: 358200 -104.896 -0.997784 130.436 296.719 -298.806 244.054 -65.8377 35.062 80.1464 GPRESSURE: 358200 -97.668 106.366 209.202 277.996 -324.452 295.391 -119.34 19.3832 178.827 PRESSAVG: 358200 -60.2695 -61.1561 97.5492 363.154 -107.458 177.627 -133.915 48.5293 79.6422 GPRESSAVG: 358200 -69.1236 -48.5252 95.4179 354.584 -100.964 176.766 -130.695 55.6773 82.439 ENERGY: 358200 2755.2257 12017.3585 6329.5873 253.9643 -121988.6150 1831.7859 715.7100 0.0000 30725.0320 -67359.9513 299.1958 -67140.5022 -67155.9586 300.1311 -107.8519 -81.0975 460556.3786 -29.3617 -29.2162 PRESSURE: 358250 191.25 -75.1883 -4.85069 -229.634 -322.473 339.882 166.284 125.284 133.321 GPRESSURE: 358250 248.136 33.617 27.1072 -60.5967 -215.999 316.472 319.987 220.456 81.5069 PRESSAVG: 358250 -16.2039 -10.364 191.089 86.8357 14.2959 328.89 167.101 103.694 -66.3128 GPRESSAVG: 358250 -7.86173 -18.4809 192.902 93.8544 15.1404 340.639 164.467 90.5161 -68.6429 ENERGY: 358250 2784.7021 12122.7161 6326.8008 270.3699 -122081.6054 1822.1111 703.8153 0.0000 30806.8114 -67244.2787 299.9921 -67025.5708 -67039.2508 300.6044 0.6994 37.8811 460718.3063 -22.7402 -20.4547 TCL: membrane dimensions at step 107300: {16.2757010554 -15.2340577476} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5284 5422 5611 5713 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10200 10224 10242 10245 10332 10389 10413 10416 10431 10479 10575 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16086 16215 16257 18952 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27976 30867 30945 34744 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4591 4603 4624 4651 4654 4681 4741 4771 4777 4855 4966 4996 5068 5182 5221 5584 5809 9855 9906 9909 9939 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15756 15909 15984 16068 16077 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19717 19744 19771 21346 24142 24979 25330 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 36910 39331 39532 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 107300 PRESSURE: 358300 72.6921 130.343 -125.356 -265.242 93.5906 -147.042 218.944 -39.4517 -520.969 GPRESSURE: 358300 74.4204 158.663 -167.328 -301.88 144.213 -95.986 257.76 -66.0487 -487.198 PRESSAVG: 358300 48.9303 207.43 -103.89 -85.0506 -5.29803 70.358 229.87 -16.1162 -10.7308 GPRESSAVG: 358300 57.9774 211.26 -117.839 -90.4766 -6.76843 59.5257 240.966 -18.2177 -19.5688 ENERGY: 358300 2835.8200 12076.8695 6349.1022 245.1402 -122283.7962 1941.0929 715.6923 0.0000 30753.5004 -67366.5788 299.4730 -67152.4985 -67145.2894 300.0591 -118.2288 -89.5215 460672.6179 10.9672 10.5467 PRESSURE: 358350 -126.458 -86.3996 -185.898 -106.483 329.635 39.2711 -56.4661 327.479 299.932 GPRESSURE: 358350 -251.545 -163.767 -175.985 -190.631 421.746 86.3357 53.5736 434.657 365.9 PRESSAVG: 358350 -27.5129 31.7425 -114.113 -189.559 -47.8902 -155.379 142.133 94.9045 5.61447 GPRESSAVG: 358350 -40.0019 19.1686 -109.924 -183.136 -35.8915 -150.68 138.161 97.7437 7.88148 ENERGY: 358350 2826.2892 12010.3645 6342.9147 257.4968 -122209.0187 2053.7227 702.5214 0.0000 30657.5396 -67358.1698 298.5385 -67143.3446 -67141.2062 299.5390 167.7028 178.7005 459611.9985 -23.2629 -22.6707 TCL: membrane dimensions at step 107400: {16.3025825264 -15.2020216814} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5284 5422 5533 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 16086 16215 16221 16257 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27976 28984 30867 30945 32792 34717 34744 36642 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4966 4996 5068 5182 5221 5809 9855 9906 9939 10188 10248 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14955 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15756 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19717 19744 19771 19900 21346 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 37195 38065 39331 39532 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 107400 PRESSURE: 358400 -291.677 -30.3212 188.98 253.274 -226.172 0.0921173 100.74 293.759 26.5974 GPRESSURE: 358400 -105.115 -25.9826 194.763 156.82 -191.663 -68.3968 30.3148 328.359 -96.3613 PRESSAVG: 358400 1.58851 -133.112 -114.644 -2.18205 45.6724 -107.133 -106.344 174.832 -72.4549 GPRESSAVG: 358400 9.40546 -140.216 -97.9058 4.95176 34.5433 -111.46 -117.517 169.343 -68.7439 ENERGY: 358400 2829.2737 11924.5685 6299.0109 240.5426 -121808.4924 1636.5969 709.8409 0.0000 30832.3862 -67336.2726 300.2412 -67122.0534 -67116.2305 299.7067 -163.7505 -131.0463 460241.8557 -8.3980 -8.2650 PRESSURE: 358450 231.169 -267.78 -231.675 16.4272 -241.484 219.469 -122.261 432.718 318.628 GPRESSURE: 358450 237.515 -213.455 -273.279 -81.1637 -204.673 214.452 -126.362 386.303 327.379 PRESSAVG: 358450 -36.0403 -188.751 -45.4395 99.5292 -103.52 -25.5701 -62.8056 252.56 -84.1933 GPRESSAVG: 358450 -41.0083 -179.69 -54.475 89.239 -102.079 -27.0049 -72.9503 252.313 -77.0125 ENERGY: 358450 2716.9774 12015.3751 6354.2250 250.2584 -122038.2381 1768.8775 730.7978 0.0000 30739.6340 -67462.0928 299.3380 -67248.1056 -67241.8576 298.9438 102.7710 120.0741 460000.7490 -74.5844 -73.3667 TCL: membrane dimensions at step 107500: {16.2871422678 -15.1624160998} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 10062 10140 10161 10224 10236 10242 10245 10332 10389 10413 10416 10431 10479 10608 10671 10740 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15291 15324 15582 15633 15804 15828 16086 16215 18952 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26512 27976 30867 30945 32708 32792 36642 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4591 4603 4624 4651 4654 4681 4741 4771 4777 4855 4966 4996 5068 5182 5221 5323 5584 5635 5809 9855 9906 9939 10188 10248 10287 10350 10371 10383 10455 10461 10584 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14955 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15756 15909 15984 16068 16074 16077 19021 19030 19060 19147 19150 19183 19195 19246 19333 19357 19411 19468 19678 19744 19771 21346 21421 24142 24979 25330 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 38065 38197 39331 39532 39715 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 107500 PRESSURE: 358500 41.0775 -9.63773 -267.15 213.55 -248.523 -393.684 100.604 -467.452 -69.7389 GPRESSURE: 358500 -2.19772 -19.8581 -415.698 107.296 -189.694 -426.583 187.693 -444.838 -40.9581 PRESSAVG: 358500 -20.1069 -147.907 -187.611 110.768 35.596 -89.1175 102.054 27.3485 -42.8004 GPRESSAVG: 358500 -22.6021 -150.58 -188.506 124.808 36.1466 -92.8558 120.582 22.3216 -46.2072 TIMING: 358500 CPU: 3025.78, 0.0278824/step Wall: 3025.78, 0.0278824/step, 1.11142 hours remaining, 87743 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 358500 2739.7291 12088.3736 6339.4385 239.1535 -122528.2904 1929.9769 743.1544 0.0000 30980.3360 -67468.1284 301.6819 -67253.6478 -67251.4511 299.7131 -92.3946 -77.6166 459168.5551 -9.1037 -10.8876 PRESSURE: 358550 -62.2584 -151.849 -87.963 -76.6361 44.9592 -220.407 34.0509 -456.179 25.5404 GPRESSURE: 358550 -57.8887 -104.12 -116.829 67.164 90.0535 -184.262 11.9314 -288.852 80.0301 PRESSAVG: 358550 21.7444 -30.7421 -127.574 136.522 6.23331 -116.373 142.728 -240.856 57.5866 GPRESSAVG: 358550 26.3016 -37.534 -127.111 128.55 5.59198 -117.009 138.387 -233.86 55.729 ENERGY: 358550 2808.8304 11993.3806 6358.6522 239.8447 -122343.9720 2072.7151 710.9770 0.0000 30756.6469 -67402.9251 299.5036 -67187.6657 -67189.0996 300.9179 2.7471 37.3983 459465.9075 28.5215 29.2075 TCL: membrane dimensions at step 107600: {16.2266267668 -15.1304138702} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10671 10740 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 16086 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27976 30867 30945 32708 32792 36642 36720 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4591 4603 4624 4651 4654 4681 4771 4777 4855 4960 4966 4996 5068 5182 5221 5323 5584 5635 5809 9855 9906 10188 10248 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15909 15984 16068 16074 16077 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 21346 22462 24142 24979 25423 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 39331 39532 39715 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 107600 PRESSURE: 358600 -345.39 -25.1049 11.772 -225.881 396.441 164.685 -168.426 100.456 853.248 GPRESSURE: 358600 -223.868 69.889 15.2024 -209.91 380.09 106.289 -190.111 86.9652 806.309 PRESSAVG: 358600 1.11168 -15.3675 -26.1099 -106.537 59.4116 225.425 -54.4937 93.9995 133.075 GPRESSAVG: 358600 -4.43964 -0.535122 -21.7416 -98.6868 63.1834 229.77 -59.8281 88.7641 129.305 ENERGY: 358600 2780.5533 11964.1238 6312.2599 252.4617 -122354.0539 2047.4984 718.3539 0.0000 30888.3270 -67390.4759 300.7859 -67175.8090 -67175.4279 299.8507 301.4329 320.8436 459096.1626 64.5327 62.6828 PRESSURE: 358650 -812.785 -29.1191 332.322 44.7063 -282.339 -204.469 75.2045 180.617 -120.865 GPRESSURE: 358650 -686.291 -3.12512 440.745 -75.0436 -300.552 -264.515 23.2728 119.498 -114.886 PRESSAVG: 358650 12.7548 147.13 318.237 -18.6436 -78.9799 -67.2607 31.0821 108.145 53.536 GPRESSAVG: 358650 14.0701 130.369 316.215 -25.1009 -81.7965 -77.2522 40.6932 106.953 54.414 ENERGY: 358650 2816.8056 11993.4801 6390.6541 265.9089 -122201.6047 1825.8153 748.5262 0.0000 30618.5798 -67541.8348 298.1591 -67326.8088 -67328.8269 300.5507 -405.3297 -367.2428 458936.4471 -4.2297 -4.4375 TCL: membrane dimensions at step 107700: {16.2382087455 -15.1942845364} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5737 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10779 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15291 15324 15582 15633 15804 15828 16086 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26899 27976 30834 30867 30945 32708 32792 34744 36642 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4591 4603 4624 4651 4654 4681 4741 4771 4777 4855 4960 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 10188 10248 10287 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15618 15654 15756 15909 15984 16068 16074 16077 19021 19030 19060 19147 19150 19177 19183 19234 19246 19333 19357 19411 19468 19678 19744 19771 19900 21346 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 30969 32765 32822 32855 34726 34732 36588 36657 36856 38197 39331 39532 39715 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 107700 PRESSURE: 358700 25.8126 -82.5048 -231.15 302.75 -27.4932 -132.555 -78.6996 45.9149 227.809 GPRESSURE: 358700 67.0237 -20.3736 -302.024 166.035 -41.1726 -64.6581 -199.744 -105.347 219.339 PRESSAVG: 358700 72.8215 6.18823 62.0837 333.568 -35.0932 -174.16 6.66915 123.428 -7.29074 GPRESSAVG: 358700 67.1923 0.225114 53.784 330.901 -39.2376 -162.791 -3.14052 127.002 -3.65011 ENERGY: 358700 2698.4426 12079.9404 6364.6842 236.4987 -122411.9937 1906.7404 734.2683 0.0000 30890.2518 -67501.1673 300.8046 -67287.8383 -67285.1612 299.3806 75.3762 81.7301 458415.3507 10.1459 8.1015 PRESSURE: 358750 439.029 158.062 -83.9058 107.866 260.636 -7.18806 -31.4859 -116.576 -163.46 GPRESSURE: 358750 448.717 331.219 -35.5367 16.5748 237.445 -29.3215 -115.53 -155.184 -32.8031 PRESSAVG: 358750 56.2668 3.2447 -124.205 153.107 32.1558 -112.181 45.5648 -89.2838 26.0509 GPRESSAVG: 358750 58.9166 22.9417 -117.551 148.315 25.8971 -115.196 48.26 -87.6491 30.0497 ENERGY: 358750 2743.9771 11938.9454 6315.5673 233.9424 -122216.7122 1883.9320 732.5394 0.0000 30907.4424 -67460.3662 300.9720 -67243.9622 -67253.0256 299.0309 178.7350 217.7864 458498.6713 38.1578 38.2878 TCL: membrane dimensions at step 107800: {16.2229598994 -15.2278566629} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 10779 14871 14874 14880 14925 14928 14967 14982 15042 15054 15120 15132 15165 15291 15324 15345 15582 15633 15804 15828 16086 16215 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26899 27976 30867 30945 32708 32792 34744 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4960 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 9939 10188 10248 10287 10350 10371 10383 10455 10461 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14994 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 21346 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 32822 32855 34726 34732 36588 36657 36856 38197 39331 39532 39715 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 107800 PRESSURE: 358800 318.87 483.601 353.482 191.12 -80.1727 80.5311 302.472 97.1333 -96.868 GPRESSURE: 358800 378.279 373.698 213.392 91.8502 -68.1181 -65.4662 421.024 -9.25353 -167.797 PRESSAVG: 358800 -107.027 193.361 -143.277 21.5369 25.9622 11.1619 -136.803 -86.2112 2.28217 GPRESSAVG: 358800 -113.129 186.257 -143.813 30.095 24.1667 -6.76576 -139.937 -77.7078 1.68238 ENERGY: 358800 2691.2247 12205.9890 6399.4607 242.5878 -122438.8803 2014.2416 713.3681 0.0000 30959.2611 -67212.7473 301.4767 -66998.6902 -66995.2740 299.9708 47.2764 47.4545 458123.5784 -26.2609 -29.0933 PRESSURE: 358850 -215.326 313.366 44.524 -31.0427 151.611 -328.98 -51.3828 -2.255 -471.045 GPRESSURE: 358850 -51.5393 283.39 100.375 -13.2541 52.663 -323.328 -1.10363 105.836 -453.019 PRESSAVG: 358850 35.2164 286.976 142.502 -35.5357 72.3481 -86.9076 88.3643 108.273 119.05 GPRESSAVG: 358850 36.0011 279.959 150.661 -33.5601 77.6201 -75.5404 92.1214 102.963 109.513 ENERGY: 358850 2768.4193 12057.7088 6327.6463 255.1778 -122155.0527 1897.2069 738.4716 0.0000 30940.5241 -67169.8979 301.2942 -66952.5321 -66959.1795 302.0446 -178.2533 -150.6316 458283.9811 75.5382 74.3781 TCL: membrane dimensions at step 107900: {16.2367620114 -15.1841332795} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5284 5422 5611 5713 5785 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10578 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 14982 15042 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16086 18952 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26899 27397 27976 30834 30945 32708 32792 34744 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4960 4966 4996 5182 5221 5323 5569 5584 5635 5809 9855 9906 9939 10188 10248 10287 10350 10383 10455 10461 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 15066 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19900 21346 24142 24979 25330 25423 26110 26497 27346 27514 28240 30876 30882 32822 32855 34726 34732 36588 36657 36856 39331 39532 39715 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 107900 PRESSURE: 358900 181.013 -426.179 128.569 -392.863 435.024 -553.321 42.1438 -143.259 -596.688 GPRESSURE: 358900 203 -439.684 91.622 -246.924 390.809 -648.628 5.36046 -105.047 -497.125 PRESSAVG: 358900 -88.402 83.7271 129.838 -128.11 51.2757 -269.279 4.11247 108.278 -79.3102 GPRESSAVG: 358900 -82.202 81.9571 116.893 -124.175 37.3486 -269.457 3.82007 116.823 -75.8971 ENERGY: 358900 2754.6824 12128.3967 6402.1367 245.0946 -122210.2204 1843.7076 754.9000 0.0000 31050.1541 -67031.1483 302.3618 -66814.5178 -66818.7569 301.1816 6.4498 32.2282 458673.7095 -38.8122 -40.2502 PRESSURE: 358950 -375.72 -181.609 43.1537 -146.944 -206.791 -77.1222 56.5411 -153.571 224.491 GPRESSURE: 358950 -467.62 -205.251 45.491 -131.889 -93.321 -78.4749 303.049 -113.018 230.994 PRESSAVG: 358950 29.534 -223.833 -78.2525 -151.038 -52.2138 -175.636 -113.986 -31.8753 10.2011 GPRESSAVG: 358950 26.2881 -218.412 -66.0862 -161.944 -51.0233 -175.081 -123.431 -37.3748 12.7297 ENERGY: 358950 2725.6161 12175.6900 6374.0108 248.6728 -122072.4953 1706.0235 725.2099 0.0000 31097.2449 -67020.0271 302.8203 -66803.5129 -66805.4526 301.4964 -119.3402 -109.9825 458699.3177 -4.1596 -4.0018 TCL: membrane dimensions at step 108000: {16.2636915464 -15.1603701108} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5329 5422 5611 5713 5785 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10740 10779 10797 11181 14871 14874 14880 14925 14928 14967 14982 15042 15054 15120 15132 15165 15324 15582 15633 15804 15882 16086 16215 18952 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 26899 27439 27976 30834 30945 32708 32792 32819 34744 36669 36720 39217 40930 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4582 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5182 5221 5323 5569 5584 5809 9855 9906 10188 10248 10287 10350 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 15066 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19147 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19900 21346 22462 24142 24928 24979 25330 25423 26110 26497 27346 28240 30876 30882 32822 32855 34726 34732 36588 36657 36856 39331 39532 39715 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 108000 WRITING COORDINATES TO DCD FILE AT STEP 359000 WRITING COORDINATES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 359000 372.981 3.05814 216.922 169.04 144.716 -96.6369 57.3089 -4.61717 54.0574 GPRESSURE: 359000 383.697 123.089 112.189 63.7002 271.339 -132.687 -30.8239 49.4168 44.5597 PRESSAVG: 359000 48.9018 -166.422 57.5126 -24.859 5.14871 -79.2499 -3.04511 -73.1115 54.0997 GPRESSAVG: 359000 39.9325 -160.383 56.5541 -21.8947 10.2954 -80.2311 14.0227 -72.1213 57.8749 TIMING: 359000 CPU: 3039.71, 0.0278609/step Wall: 3039.71, 0.0278609/step, 1.1067 hours remaining, 88017 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 359000 2692.9864 12043.4207 6395.9484 261.9921 -121894.5242 1745.6742 716.7303 0.0000 30899.1926 -67138.5794 300.8917 -66923.9561 -66921.2459 301.4036 190.5845 233.1986 458160.1863 36.0501 36.0343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 359000 PRESSURE: 359050 158.117 11.5044 482.522 105.668 -367.212 -306.749 90.4956 -192.728 -464.461 GPRESSURE: 359050 94.8502 -9.70127 483.38 121.855 -277.358 -398.839 308.71 -288.901 -402.464 PRESSAVG: 359050 -37.5808 54.3583 357.316 189.162 53.7328 -254.466 69.054 -112.73 79.5738 GPRESSAVG: 359050 -39.8184 35.8278 369.255 191.228 56.0981 -248.446 50.6476 -122.74 74.6947 ENERGY: 359050 2819.3337 12014.9783 6358.0590 259.9035 -122090.5945 1915.5405 737.5622 0.0000 30803.7736 -67181.4437 299.9625 -66963.1833 -66973.7115 300.8676 -224.5185 -194.9909 458876.0060 31.9086 30.3248 TCL: membrane dimensions at step 108100: {16.2699003634 -15.1624130317} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5329 5422 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 14982 15042 15054 15120 15132 15165 15225 15291 15324 15582 15633 15804 15828 15882 16086 16215 18952 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 26512 27976 30834 30945 32708 32792 34744 36642 36720 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5182 5221 5323 5569 5584 5809 9855 9906 9939 10188 10248 10287 10350 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15066 15102 15186 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15711 15825 15909 15984 16032 16068 16074 16077 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19900 21346 22462 24142 24928 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 38065 38197 39331 39532 39715 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 108100 PRESSURE: 359100 -312.058 163.175 2.02443 55.4858 -495.717 25.2232 -111.188 -60.9618 27.0632 GPRESSURE: 359100 -253.773 270.974 -93.8675 -12.0334 -508.301 -12.0626 19.9448 -118.156 4.46361 PRESSAVG: 359100 -91.1391 106.186 154.291 68.9195 -5.22181 -221.995 -132.623 -182.987 5.03711 GPRESSAVG: 359100 -83.6489 112.332 153.29 65.473 -13.2053 -228.748 -123.145 -182.491 4.52288 ENERGY: 359100 2741.7682 12058.3139 6350.7973 256.6119 -122063.2357 1739.6244 722.3413 0.0000 31105.3734 -67088.4053 302.8995 -66872.5618 -66874.9604 301.0709 -260.2370 -252.5368 458799.4002 -30.4413 -30.7771 PRESSURE: 359150 -221.751 -23.4005 -11.467 -251.791 -484.325 138.226 -152.464 -47.1409 454.865 GPRESSURE: 359150 -213.667 -163.148 -68.1521 -289.2 -375.791 128.208 -106.657 -144.918 471.002 PRESSAVG: 359150 90.0082 83.6851 36.7124 -130.399 -58.7349 126.506 -65.2594 -62.3037 49.195 GPRESSAVG: 359150 82.5727 85.8467 38.0233 -120.708 -51.0002 137.746 -68.9358 -68.9448 47.1455 ENERGY: 359150 2856.6700 12045.1568 6355.2233 268.0345 -121997.6805 1815.0900 734.4053 0.0000 30900.8440 -67022.2566 300.9078 -66802.2700 -66819.9666 301.8292 -83.7370 -39.4854 459318.2995 26.8228 26.2393 TCL: membrane dimensions at step 108200: {16.2470270476 -15.1972298655} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5329 5422 5611 5713 5737 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10740 10779 14871 14874 14880 14925 14928 14967 14982 15042 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16086 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 25921 26512 27976 30834 30867 30945 32708 32792 36642 36720 39217 40930 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5182 5221 5323 5569 5584 5635 5809 9855 9894 9906 9939 10188 10248 10287 10350 10383 10455 10461 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 15102 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16032 16068 16074 16077 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 21346 22462 24142 24928 24979 25423 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 38197 39331 39532 39715 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 108200 PRESSURE: 359200 539.015 -15.4778 -155.303 -57.8761 -41.5458 218.505 -0.695565 99.683 316.287 GPRESSURE: 359200 564.797 -17.5487 -108.017 -67.9224 -6.93966 156.397 122.809 113.237 309.649 PRESSAVG: 359200 6.58623 -1.72531 7.34698 -155.218 14.2647 222.045 29.57 88.8177 -10.3849 GPRESSAVG: 359200 4.29468 -7.7607 6.79521 -150.302 20.5114 213.192 35.1074 92.286 -19.0833 ENERGY: 359200 2746.8368 12019.8611 6304.7820 249.0062 -122158.3684 1956.4586 715.0876 0.0000 31231.8882 -66934.4480 304.1315 -66719.7547 -66711.6959 302.1349 271.2522 289.1688 459261.6211 3.4887 1.9076 PRESSURE: 359250 338.821 -267.686 -108.561 -46.0621 348.679 -303.359 160.485 -45.3712 29.0459 GPRESSURE: 359250 335.954 -250.448 -140.394 -39.1276 309.265 -177.924 235.995 -179.107 89.6596 PRESSAVG: 359250 71.9612 -161.84 13.691 -18.1348 35.8163 -121.066 286.706 -74.0059 -31.578 GPRESSAVG: 359250 79.2223 -145.993 -0.935177 -29.1808 34.1312 -110.203 283.832 -82.5574 -32.7455 ENERGY: 359250 2755.6828 12096.2677 6349.2333 257.6837 -122225.5520 1954.2105 732.4806 0.0000 31032.2785 -67047.7150 302.1877 -66831.3356 -66824.1994 301.7364 238.8485 244.9594 459313.6636 25.3998 26.8693 TCL: membrane dimensions at step 108300: {16.220029018 -15.1973408303} TCL: Waters to push Up: 4435 4453 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10416 10431 10479 10575 10608 10671 10740 10779 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15225 15324 15582 15633 15804 15882 16086 16215 18952 18979 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23800 25804 25852 26512 27976 30945 32708 32792 34744 36642 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5323 5569 5584 5635 5809 9855 9906 9939 10188 10248 10287 10350 10383 10455 10461 10560 10584 10590 10596 10617 10698 10722 10818 10821 10977 11004 14913 14949 14994 15066 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19147 19150 19183 19195 19234 19246 19333 19357 19411 19468 19678 19744 19771 19900 21346 22462 24142 24979 25423 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 38197 39331 39532 39715 40024 43858 44842 46834 TCL: Reassign waters to push at step: 108300 PRESSURE: 359300 68.4361 -134.902 23.8663 -53.3279 -150.075 -416.221 -201.03 -233.662 85.3505 GPRESSURE: 359300 21.7686 -49.6184 186.716 -11.6426 36.2766 -462.889 -170.914 -146.881 62.0075 PRESSAVG: 359300 3.6522 -60.0833 21.6019 103.487 49.1071 -275.12 46.7065 -6.48732 -47.1678 GPRESSAVG: 359300 4.29136 -64.6025 21.8881 118.38 45.7279 -279.345 46.1996 2.48354 -41.1197 ENERGY: 359300 2789.4975 12136.7769 6410.9395 234.5313 -122026.9149 1860.0404 732.4044 0.0000 30744.0144 -67118.7107 299.3806 -66899.5148 -66902.5497 301.1137 1.2373 40.0176 459149.0016 1.8638 2.9665 PRESSURE: 359350 -453.997 218.902 329.731 131.208 -186.442 -29.9132 83.3545 -256.255 -4.843 GPRESSURE: 359350 -379.175 189.407 303.06 57.6919 -68.4182 -6.18857 201.462 -256.187 -65.1461 PRESSAVG: 359350 28.4701 108.294 285.903 101.274 29.1 57.0185 -14.8628 -0.667015 103.247 GPRESSAVG: 359350 26.2595 111.838 290.615 98.132 28.8546 50.518 -6.56312 -8.1836 102.96 ENERGY: 359350 2761.0599 12148.6731 6345.1009 235.4884 -122217.7292 1867.8085 732.1421 0.0000 30987.8221 -67139.6342 301.7548 -66920.7780 -66925.3683 300.8776 -215.0939 -170.9131 458881.4311 53.6057 52.6913 LDB: TIME 3059.83 LOAD: AVG 2.60494 MAX 2.67848 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.695153 LDB: TIME 3059.84 LOAD: AVG 2.60494 MAX 2.65431 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.695153 TCL: membrane dimensions at step 108400: {16.2141893203 -15.2207039097} TCL: Waters to push Up: 4435 4453 4465 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10416 10431 10479 10575 10578 10608 10671 10779 14871 14874 14880 14925 14928 14967 14982 15042 15054 15120 15132 15165 15324 15345 15582 15633 15804 15828 15882 16086 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 27439 27976 30867 30945 32708 36642 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4591 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5569 5584 5809 9855 9906 9939 10188 10248 10287 10350 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15066 15186 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15825 15909 15984 16032 16068 16074 16077 19000 19021 19030 19060 19147 19150 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19900 21346 22462 24142 24979 25423 26110 26497 27346 28240 30876 30882 32765 34726 34732 36588 36657 36856 38065 38197 39331 39532 39715 39829 40024 43858 44842 46834 TCL: Reassign waters to push at step: 108400 PRESSURE: 359400 -296.463 11.999 243.143 -67.4664 -43.7746 -119.113 64.9473 -314.737 247.855 GPRESSURE: 359400 -274.967 -63.1403 218.818 -116.509 -4.7232 -138.561 99.5115 -159.479 313.059 PRESSAVG: 359400 86.383 11.0292 231.185 -45.1352 44.5551 68.7839 35.0079 -143.485 -38.3842 GPRESSAVG: 359400 91.2142 -0.579808 229.544 -54.5371 45.025 63.5016 30.2198 -136.322 -40.7187 ENERGY: 359400 2802.2300 12264.0260 6343.4009 262.1685 -122401.3070 2027.7406 717.2797 0.0000 30814.9333 -67169.5280 300.0712 -66951.4471 -66953.1406 301.3732 -30.7939 11.1231 458307.6071 30.8513 31.8402 PRESSURE: 359450 85.9934 17.7865 -61.2681 2.44721 16.3235 125.436 -224.656 -149.305 132.075 GPRESSURE: 359450 205.151 -15.3599 28.8614 74.5795 12.8494 196.543 -370.422 -262.927 104.611 PRESSAVG: 359450 66.0143 -12.6578 262.322 -86.471 111.889 85.8301 69.8126 -111.321 26.8376 GPRESSAVG: 359450 59.5251 -22.8962 267.285 -85.0437 121.203 89.6679 75.3709 -127.464 29.0702 ENERGY: 359450 2797.7866 12117.4730 6303.5003 253.1171 -122312.1199 1929.9356 723.9108 0.0000 31016.7889 -67169.6076 302.0368 -66951.3999 -66950.5738 301.9654 78.1305 107.5373 458695.8869 68.2469 69.9327 TCL: membrane dimensions at step 108500: {16.2205757447 -15.2306277222} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5329 5422 5533 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9987 9990 10047 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10416 10431 10479 10575 10608 10671 10779 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16086 16215 18979 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25852 25921 26512 27976 30867 30945 32708 34744 36642 36720 39217 40930 43003 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4966 4984 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 9939 10188 10248 10287 10350 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15825 15909 15984 16032 16068 16074 16077 19000 19021 19030 19060 19147 19150 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 19900 21346 22462 24142 24979 25423 26110 26497 27346 28240 30876 30882 32765 32855 34726 34732 36588 36657 36723 36856 38065 39331 39532 39715 39829 40024 43858 44842 46834 TCL: Reassign waters to push at step: 108500 PRESSURE: 359500 -248.182 39.763 -18.6793 -22.498 -40.507 -315.756 -167.682 -371.068 -728.55 GPRESSURE: 359500 -272.157 112.319 34.1683 -82.2819 -39.7163 -238.945 -91.1593 -394.165 -628.192 PRESSAVG: 359500 -108.072 -85.8828 89.9979 -111.151 33.693 -37.432 -54.6595 -229.831 -52.305 GPRESSAVG: 359500 -102.267 -68.9014 92.8667 -107.862 29.9559 -37.9848 -62.5082 -230.448 -53.6464 TIMING: 359500 CPU: 3053.73, 0.0280366/step Wall: 3053.73, 0.0280366/step, 1.10978 hours remaining, 87800 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 359500 2810.3548 12256.0438 6356.6662 260.9547 -122514.2920 2040.4265 741.6290 0.0000 31042.4529 -67005.7641 302.2868 -66785.0975 -66794.7081 302.1647 -339.0798 -313.3548 458372.3028 -42.2279 -41.9857 PRESSURE: 359550 -17.5562 105.147 -49.5952 -89.4658 -458.004 -208.602 -18.037 -97.0692 -121.075 GPRESSURE: 359550 44.0852 94.3064 -41.8447 -99.5426 -522.738 -214.888 -97.4265 -154.748 -16.8035 PRESSAVG: 359550 -8.77105 -129.819 39.417 -290.032 17.0229 -199.832 -42.6753 -169.698 63.4106 GPRESSAVG: 359550 -13.9513 -130.442 43.1802 -298.832 25.8107 -194.893 -47.1097 -166.666 65.2405 ENERGY: 359550 2829.6892 12129.2754 6370.4305 239.1360 -121996.9761 1862.2801 718.7947 0.0000 30838.7887 -67008.5815 300.3035 -66792.6302 -66782.2551 302.3286 -198.8784 -165.1520 458457.3129 23.8875 25.7000 TCL: membrane dimensions at step 108600: {16.2485281181 -15.193655724} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5329 5422 5533 5611 5713 5785 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10416 10431 10479 10575 10578 10608 10671 10740 10779 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15291 15324 15582 15633 15804 15828 15882 16086 16215 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25852 25921 26512 27397 27976 30834 30867 30945 32708 34744 36642 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4585 4591 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4966 4996 5131 5182 5221 5323 5569 5584 5809 9855 9906 9939 10188 10248 10287 10350 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 15909 15984 16032 16068 16074 16077 19000 19030 19060 19147 19150 19183 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 19900 21346 24142 24979 25330 25423 26110 26497 27346 28240 30876 30882 34726 34732 36588 36657 36723 36856 38065 39331 39532 39715 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 108600 PRESSURE: 359600 387.594 -365.393 -344.367 -392.476 -115.774 -62.0529 164.948 35.3714 326.418 GPRESSURE: 359600 434.066 -349.553 -367.83 -200.894 -83.4056 -96.5313 49.9369 60.8181 261.096 PRESSAVG: 359600 14.3115 -106.467 -214.439 -238.267 -98.3005 -190.802 46.122 -98.4696 -23.492 GPRESSAVG: 359600 27.6249 -105.421 -223.65 -226.98 -114.847 -191.682 41.5775 -95.139 -27.4329 ENERGY: 359600 2763.1876 12291.1213 6328.9169 263.8070 -122265.7710 1930.1690 733.4107 0.0000 30889.4323 -67065.7261 300.7967 -66847.6379 -66848.0180 301.8214 199.4129 203.9189 458344.9705 -35.8270 -38.2185 PRESSURE: 359650 237.491 180.739 -202.894 199.087 41.2255 107.251 164.653 -203.208 -161.534 GPRESSURE: 359650 217.71 47.961 4.28443 158.464 103.34 211.612 47.9248 -150.71 -171.062 PRESSAVG: 359650 -5.16827 -150.731 -345.851 -128.955 61.3775 36.4437 115.574 -73.6591 26.172 GPRESSAVG: 359650 -20.9649 -146.718 -340.946 -134.18 74.7714 42.16 122.758 -68.893 24.0538 ENERGY: 359650 2723.0175 12119.1295 6303.0855 247.4211 -121987.2219 1777.4222 722.0094 0.0000 31000.9597 -67094.1769 301.8827 -66877.6742 -66872.2840 302.2466 39.0609 49.9962 458636.5396 27.4604 25.9534 TCL: membrane dimensions at step 108700: {16.2406294324 -15.1561710323} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5533 5611 5713 5737 5785 5800 5827 5836 5968 6031 9852 9858 9882 9918 9990 10062 10110 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10578 10608 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16086 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27976 30867 30945 32708 34744 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5068 5131 5182 5221 5224 5323 5569 5635 9855 9894 9906 9939 10188 10248 10287 10350 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15396 15420 15486 15489 15522 15552 15615 15654 15825 15909 15984 16032 16068 16074 16077 19000 19030 19060 19123 19147 19150 19183 19234 19246 19333 19357 19393 19411 19678 19744 19771 19900 21346 23392 24142 24979 25423 26110 26497 27346 27514 28240 30876 30882 32822 34726 34732 36588 36657 36723 36856 38065 38197 39331 39532 39715 39829 40024 43858 44842 45253 46834 TCL: Reassign waters to push at step: 108700 PRESSURE: 359700 -374.842 -310.141 76.1391 -140.783 -217.189 342.887 -157.896 -65.7461 -340.57 GPRESSURE: 359700 -343.727 -419.987 164.651 -292.674 -194.518 229.839 -149.775 -146.688 -335.608 PRESSAVG: 359700 -59.0101 -136.074 -35.6346 -40.4693 36.4817 189.373 15.4905 -249.652 -20.4862 GPRESSAVG: 359700 -52.3257 -145.783 -39.5743 -38.5239 32.1761 185.577 19.5131 -249.592 -16.7542 ENERGY: 359700 2821.9374 12073.6827 6313.1416 236.1081 -122027.8723 1620.5880 721.7348 0.0000 31085.3267 -67155.3529 302.7043 -66939.8708 -66930.2824 302.3823 -310.8674 -291.2842 458712.4886 -14.3382 -12.3013 PRESSURE: 359750 333.67 -427.179 263.27 -541.795 -121.343 123.532 -55.4993 178.278 663.754 GPRESSURE: 359750 368.508 -570.882 344.073 -483.357 -164.744 144.187 22.3176 160.19 728.881 PRESSAVG: 359750 -33.7631 -241.752 261.708 -201.515 -49.1692 143.774 -46.3041 -52.0734 33.072 GPRESSAVG: 359750 -25.4766 -240.358 264.354 -201.719 -47.5171 153.952 -50.3332 -49.6077 22.174 ENERGY: 359750 2759.3132 12067.4776 6306.4302 245.2852 -121896.8974 1655.5868 706.5132 0.0000 31044.5602 -67111.7310 302.3073 -66897.7907 -66884.7471 301.6346 292.0270 310.8815 458821.9722 -16.6201 -16.9399 TCL: membrane dimensions at step 108800: {16.2599573235 -15.1149656568} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5533 5611 5713 5785 5800 5827 5836 5968 6031 9852 9858 9882 9918 9987 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10740 10779 11181 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16086 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27439 27976 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4966 4996 5068 5131 5182 5221 5323 5569 5635 9855 9894 9906 9939 10188 10248 10287 10350 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15486 15489 15522 15552 15615 15654 15825 15909 15984 16068 16074 16077 19000 19030 19060 19147 19183 19234 19246 19333 19357 19393 19411 19678 19744 19771 19900 21346 22699 23392 24142 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 39331 39532 39715 40024 43858 TCL: Reassign waters to push at step: 108800 PRESSURE: 359800 -257.191 66.2167 201.306 -79.5926 -178.705 -98.6954 124.24 219.721 -27.3747 GPRESSURE: 359800 -266.347 79.9619 227.853 -67.6693 -131.803 -132.754 159.928 249.341 -29.0743 PRESSAVG: 359800 -112.798 -132.728 265.762 -286.898 48.9934 -238.89 96.4277 -50.8872 55.3374 GPRESSAVG: 359800 -129.688 -121.712 263.937 -289.289 46.233 -240.208 95.3379 -43.2092 66.3697 ENERGY: 359800 2783.0527 12077.7544 6322.8818 243.7069 -121979.0515 1845.3348 718.2248 0.0000 30889.9350 -67098.1610 300.8016 -66884.6559 -66871.5858 300.0807 -154.4236 -142.4081 458859.2550 -2.8225 -5.6952 PRESSURE: 359850 430.233 174.024 -398.097 8.29454 -268.328 13.5546 86.331 214.978 778.431 GPRESSURE: 359850 436.483 160.885 -337.848 -34.4243 -115.579 -8.05328 60.7686 142.964 692.033 PRESSAVG: 359850 48.0748 7.78419 -128.881 -142.535 -46.4487 -87.7794 125.807 241.134 -45.1193 GPRESSAVG: 359850 58.2517 -2.41996 -135.237 -130.185 -50.5194 -79.4654 136.555 241.791 -50.5917 ENERGY: 359850 2736.3265 12065.3973 6320.9953 259.0461 -121833.0544 1721.6987 739.8930 0.0000 30864.6313 -67125.0662 300.5552 -66905.4831 -66915.3559 301.4669 313.4452 337.6457 458895.2589 -14.4978 -14.2864 TCL: membrane dimensions at step 108900: {16.2278801891 -15.0896707396} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5533 5611 5740 5800 5827 5836 5968 6031 9852 9858 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 10740 11181 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15324 15345 15582 15633 15804 15828 15882 16086 18952 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26512 27397 27439 27976 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5224 5323 5584 9855 9894 9906 9939 10122 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15825 15909 15984 16068 16074 16077 19000 19030 19060 19147 19150 19183 19234 19246 19333 19357 19393 19411 19678 19744 19771 19900 21346 23392 24142 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 34726 34732 36588 36657 36856 38065 39331 39715 39829 40024 43858 TCL: Reassign waters to push at step: 108900 PRESSURE: 359900 -428.176 -47.4764 -0.543242 -46.1547 445.769 253.444 231.997 49.8933 -616.724 GPRESSURE: 359900 -404.979 35.9998 -105.583 13.9236 413.729 133.45 487.742 95.2288 -522.669 PRESSAVG: 359900 -35.7146 14.3179 -332.685 -71.9264 -26.4578 -47.0001 46.1916 -81.2687 67.9376 GPRESSAVG: 359900 -42.5073 11.9202 -321.089 -65.3395 -25.0539 -47.4078 50.7048 -89.2555 69.4565 ENERGY: 359900 2795.4306 12082.2901 6292.8506 235.4383 -122173.3877 1938.6886 727.8374 0.0000 31059.9151 -67040.9369 302.4568 -66824.2601 -66824.4813 301.7535 -199.7104 -171.3063 458936.9867 1.9217 0.6318 PRESSURE: 359950 -59.1505 -119.548 75.6106 -44.749 184.114 42.5623 -3.30901 -279.554 223.477 GPRESSURE: 359950 116.488 -278.418 -4.46546 30.161 168.459 107.815 -20.3949 -310.542 105.47 PRESSAVG: 359950 -81.5771 -144.636 -97.4415 -94.8085 79.061 65.0044 -41.6486 -195.488 34.2501 GPRESSAVG: 359950 -75.2754 -143.428 -110.914 -93.6929 77.8165 57.5073 -47.8669 -180.364 31.0269 ENERGY: 359950 2826.5004 12168.2073 6346.3850 238.0638 -121931.3366 1685.6495 713.4035 0.0000 30924.4640 -67028.6632 301.1378 -66810.1549 -66816.7135 301.6657 116.1470 130.1390 459291.7029 10.5780 11.1893 TCL: membrane dimensions at step 109000: {16.2055250228 -15.049962395} TCL: Waters to push Up: 4435 4453 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5329 5422 5533 5611 5713 5740 5800 5827 5836 5968 6031 9852 9882 9918 9987 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10578 10608 10671 10740 11181 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15324 15345 15441 15582 15633 15804 15828 15882 16086 18952 18979 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 24829 25804 25921 27397 27439 27976 30867 30945 32708 36642 36669 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4966 4996 5068 5182 5221 5323 5584 5809 9855 9906 9939 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11082 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 15909 15984 16068 16077 19000 19030 19060 19123 19147 19150 19183 19234 19246 19333 19357 19393 19411 19678 19744 19771 21346 23392 24142 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32822 34726 34732 36588 36657 36723 36856 38065 39331 39715 39829 40024 45253 TCL: Reassign waters to push at step: 109000 WRITING COORDINATES TO DCD FILE AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 360000 -411.57 -472.605 -60.0034 -236.457 80.612 104.721 9.33797 -38.7558 235.226 GPRESSURE: 360000 -460.494 -497.235 39.2215 -12.6171 185.372 -96.2077 -46.5909 -43.5437 237.909 PRESSAVG: 360000 0.227936 -301.613 6.52313 -128.11 -18.7497 126.208 -44.8145 -164.106 -24.221 GPRESSAVG: 360000 1.27023 -290.503 5.71495 -131.175 -19.7128 127.689 -47.7304 -173.491 -24.8439 TIMING: 360000 CPU: 3067.68, 0.0278861/step Wall: 3067.68, 0.0278861/step, 1.09995 hours remaining, 88074 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360000 2784.8642 12145.5066 6367.3570 249.7524 -121719.9796 1540.4402 727.8284 0.0000 30991.9710 -66912.2599 301.7952 -66699.1559 -66682.6837 301.3653 -31.9107 -12.4042 459219.7335 -14.2476 -14.4288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 PRESSURE: 360050 11.2432 -72.5404 41.8157 92.2469 -13.4404 -157.993 227.012 -71.408 370.01 GPRESSURE: 360050 58.4992 -77.2238 64.4308 110.299 -62.2867 -111.915 143.572 -211.039 403.869 PRESSAVG: 360050 21.6687 -240.806 -23.8495 -31.0783 15.4268 -32.9891 146.369 -68.4303 -23.893 GPRESSAVG: 360050 17.5659 -243.605 -30.6391 -17.5354 18.5698 -33.1881 150.087 -84.9554 -19.8379 ENERGY: 360050 2808.8354 12130.3295 6346.3788 255.1616 -122091.6333 1807.0366 748.9495 0.0000 31060.0098 -66934.9323 302.4577 -66713.2245 -66726.7069 301.8318 122.6042 133.3604 459367.7432 4.4008 5.4326 TCL: membrane dimensions at step 109100: {16.1802183776 -15.0278052261} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5422 5533 5611 5713 5737 5740 5800 5827 5836 5968 6031 9852 9858 9882 9918 9990 10062 10110 10155 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10671 10719 10740 11181 14871 14874 14880 14925 14928 14967 14982 15042 15054 15120 15132 15165 15324 15441 15582 15633 15804 15828 15882 16086 16215 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 24829 25804 25852 25921 27976 30867 30945 32708 36642 36669 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4966 4996 5068 5182 5221 5323 5569 5584 9855 9906 9939 10113 10188 10248 10287 10341 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16077 19000 19021 19030 19060 19123 19147 19150 19183 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 19900 21346 23392 24142 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 34726 34732 36588 36657 36856 38065 39331 39715 39829 40024 43858 45253 TCL: Reassign waters to push at step: 109100 PRESSURE: 360100 -161.944 -204.047 86.1749 73.5777 48.0468 -192.948 103.619 107.974 9.04817 GPRESSURE: 360100 -77.7632 -150.299 59.9786 -121.908 36.6393 -178.993 131.724 111.969 20.825 PRESSAVG: 360100 -40.774 -41.8187 85.2392 180.72 54.277 -277.767 148.331 -68.9278 37.3234 GPRESSAVG: 360100 -41.8005 -52.4851 93.6399 171.93 52.1277 -265.832 138.049 -61.2902 34.5604 ENERGY: 360100 2872.1670 12109.4645 6367.7777 238.6254 -121924.5062 1726.8602 718.9812 0.0000 30903.1283 -66987.5019 300.9300 -66775.3061 -66751.1396 302.1675 -34.9498 -6.7663 459851.2298 16.9421 14.9625 PRESSURE: 360150 78.8629 -281.896 134.767 142.744 -111.828 -323.641 146.257 240.101 -593.871 GPRESSURE: 360150 73.9089 -185.182 84.8749 268.082 -52.9179 -282.008 45.1566 360.788 -565.031 PRESSAVG: 360150 108.812 -154.216 132.357 181.893 -26.2124 -219.335 134.239 205.331 -82.4084 GPRESSAVG: 360150 110.614 -142.002 137.112 178.096 -32.7942 -227.277 139.654 221.608 -77.746 ENERGY: 360150 2792.1519 12139.3992 6382.6626 250.7706 -121841.7532 1622.9130 725.2472 0.0000 30902.7777 -67025.8309 300.9266 -66806.5251 -66812.6131 300.9416 -208.9452 -181.3468 459289.6022 0.0637 0.0248 TCL: membrane dimensions at step 109200: {16.2210973337 -15.0916719225} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5533 5611 5713 5737 5800 5827 5836 5968 9852 9882 9918 9990 10062 10161 10200 10224 10236 10242 10245 10332 10389 10413 10416 10431 10479 10575 10671 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16086 18991 19126 19132 19270 19390 19528 20485 20545 20818 21124 23452 23800 25804 25852 25921 26512 27397 27976 30834 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 44644 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4966 4996 5068 5182 5221 5323 5569 5584 9855 9906 9939 10113 10188 10248 10287 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15825 15909 15984 16068 16077 19000 19021 19030 19060 19123 19147 19150 19183 19234 19246 19333 19357 19393 19411 19537 19678 19744 19771 19900 21346 23392 24142 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36856 38065 39331 39715 39829 40024 43858 45253 TCL: Reassign waters to push at step: 109200 PRESSURE: 360200 255.732 13.1256 -326.824 172.085 447.911 -200.406 -385.393 15.1092 244.795 GPRESSURE: 360200 339.997 -114.465 -286.642 317.305 524.771 -257.085 -401.451 77.2833 166.511 PRESSAVG: 360200 49.9205 -177.361 -25.3309 104.66 144.224 -365.328 -65.9394 83.5899 -29.1526 GPRESSAVG: 360200 49.993 -181.463 -34.645 108.409 148.188 -363.431 -70.1842 74.7796 -28.8068 ENERGY: 360200 2731.6881 12164.4843 6324.0853 275.8365 -122093.9751 1930.4866 741.2347 0.0000 30760.8291 -67165.3305 299.5443 -66950.7119 -66938.9134 300.7148 316.1460 343.7594 458911.1441 54.9974 56.4582 PRESSURE: 360250 -631.1 146.214 -359.858 52.9761 12.5242 -131.457 -442.104 -91.5593 -64.7699 GPRESSURE: 360250 -635.04 190.283 -272.257 23.8377 -93.6439 -206.707 -520.418 -104.713 105.016 PRESSAVG: 360250 -108.28 -73.798 -222.527 -62.3483 77.5625 -210.331 -327.577 -122.017 -71.826 GPRESSAVG: 360250 -106.703 -79.0506 -212.224 -61.6508 74.4569 -212.208 -336.2 -111.893 -62.9748 ENERGY: 360250 2792.1124 12188.3660 6346.7048 252.2082 -121783.5087 1556.9743 753.8358 0.0000 30846.9812 -67046.3259 300.3833 -66828.6781 -66831.6987 300.4862 -227.7818 -207.8895 459294.4386 -34.1812 -31.7405 TCL: membrane dimensions at step 109300: {16.2292396529 -15.2001472274} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5533 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9987 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10416 10431 10479 10575 10608 10671 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15324 15441 15582 15633 15804 15828 15882 16086 16215 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26512 27397 27439 27976 30834 30867 30945 32708 34744 36669 36720 39217 40930 44644 47077 47146 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4552 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 9939 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15711 15825 15909 15984 16068 16077 19000 19021 19030 19060 19123 19147 19150 19183 19234 19246 19333 19357 19393 19411 19678 19744 19771 21346 23392 24142 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 38065 39331 39715 39829 40024 43858 45253 TCL: Reassign waters to push at step: 109300 PRESSURE: 360300 531.127 183.891 457.042 77.5193 -352.757 340.572 311.232 136.17 -469.414 GPRESSURE: 360300 561.665 163.838 457.368 -21.4344 -324.241 417.018 292.86 115.784 -425.899 PRESSAVG: 360300 25.2997 57.7501 23.7706 -35.0805 -6.16967 40.2578 -112.532 -28.7862 23.298 GPRESSAVG: 360300 32.8199 54.3196 19.9436 -40.3376 -6.85025 45.4058 -112.505 -30.0683 21.2942 ENERGY: 360300 2771.7480 12160.2986 6289.6135 230.1063 -122039.8983 1747.8028 729.8808 0.0000 30974.1548 -67136.2937 301.6217 -66920.6102 -66914.0280 301.6252 -97.0144 -62.8248 459114.1270 14.1427 15.7546 PRESSURE: 360350 207.357 310.998 -133.353 220.619 124.161 160.021 -198.576 -44.4765 -231.409 GPRESSURE: 360350 236.226 325.279 -54.9634 232.565 105.786 30.3031 -304.068 -20.352 -136.504 PRESSAVG: 360350 -110.837 126.252 47.8119 -26.8957 -12.0123 134.54 -55.8422 -106.032 -24.7906 GPRESSAVG: 360350 -110.143 127.342 42.2781 -23.9942 -14.9818 130.204 -50.3093 -100.187 -28.4007 ENERGY: 360350 2742.4009 12066.9364 6312.2974 248.9625 -122017.0560 1908.4332 743.8410 0.0000 30786.4113 -67207.7733 299.7935 -66991.0646 -66989.9941 301.1438 33.3696 68.5025 459136.2435 -49.2133 -51.1751 TCL: membrane dimensions at step 109400: {16.2384211291 -15.2330280657} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5611 5713 5800 5827 5836 9852 9882 9918 9990 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10416 10431 10479 10575 10608 10671 11181 14871 14874 14880 14925 14928 14967 15054 15120 15132 15165 15324 15345 15441 15582 15633 15804 15828 15882 16086 16215 18952 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25852 25921 26512 27439 27976 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 44644 45706 47077 47146 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 9939 9945 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15825 15909 15984 16068 16077 18964 19000 19030 19060 19123 19147 19150 19183 19234 19246 19333 19357 19393 19411 19678 19744 19771 19900 21346 23392 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 38065 39331 39715 39829 40024 43858 44842 45253 TCL: Reassign waters to push at step: 109400 PRESSURE: 360400 -54.993 -191.585 -181.883 18.0282 -33.3077 -107.645 -30.2901 9.56096 26.0562 GPRESSURE: 360400 64.754 -182.601 -200.148 51.9041 -8.86148 -172.251 67.0577 248.461 -9.0063 PRESSAVG: 360400 58.3283 82.5056 -87.9212 119.34 -60.0408 -17.6841 -68.64 -29.6798 3.12587 GPRESSAVG: 360400 59.048 73.8827 -97.7931 110.312 -66.2858 -14.7737 -65.1097 -32.4531 1.25789 ENERGY: 360400 2750.9848 12027.9325 6314.1901 250.7974 -121947.2364 1735.6443 722.0881 0.0000 30937.2253 -67208.3740 301.2621 -66989.7323 -66996.6575 300.3880 -20.7482 15.6287 458884.9209 0.4711 -1.9933 PRESSURE: 360450 -123.422 29.118 -67.4677 156.956 -172.555 252.579 236.48 268.549 369.78 GPRESSURE: 360450 -96.5195 -10.4108 -50.2746 299.423 -114.643 250.502 378.761 235.762 403.535 PRESSAVG: 360450 43.7052 -79.4454 -266.14 155.435 4.24419 72.7686 -16.389 156.31 -24.4363 GPRESSAVG: 360450 39.7292 -71.1035 -256.063 165.386 9.37966 74.9083 -26.564 162.245 -20.8096 ENERGY: 360450 2767.5752 12030.5866 6375.0640 244.2773 -122092.0031 1800.0239 733.9738 0.0000 30951.7401 -67188.7620 301.4034 -66972.2469 -66970.7208 300.8228 24.6013 64.1242 458756.9368 7.8377 9.4331 TCL: membrane dimensions at step 109500: {16.2447525171 -15.2049366055} TCL: Waters to push Up: 4435 4453 4465 4594 4630 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5611 5713 5737 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10140 10155 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 11181 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15324 15345 15441 15582 15633 15804 15828 15882 16086 16215 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 26512 27397 27976 30834 30867 30945 32708 36642 36669 36720 39217 40930 43003 43894 44644 45706 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 9939 10113 10188 10248 10287 10341 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 18964 19000 19030 19060 19123 19147 19150 19183 19234 19246 19333 19357 19393 19411 19678 19744 19771 19900 20659 21346 23392 24928 24979 25423 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 36856 39331 39715 39829 40024 43858 45253 TCL: Reassign waters to push at step: 109500 PRESSURE: 360500 -38.7171 227.502 44.0321 324.707 -247.045 162.412 93.6524 173.339 -565.322 GPRESSURE: 360500 19.2931 224.257 54.2914 85.3362 -275.517 70.2299 25.8335 60.7947 -475.133 PRESSAVG: 360500 16.8858 -23.9251 -52.0691 38.7274 -35.5642 287.279 129.766 308.325 -29.5658 GPRESSAVG: 360500 14.779 -37.3164 -58.2281 22.4912 -36.6162 284.448 140.85 305.518 -27.6051 TIMING: 360500 CPU: 3081.6, 0.0278405/step Wall: 3081.6, 0.0278405/step, 1.09429 hours remaining, 87907 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360500 2767.9357 12051.9180 6325.2763 254.7505 -121605.3312 1482.8093 714.9197 0.0000 30823.4542 -67184.2674 300.1542 -66965.5582 -66969.9768 300.8486 -283.6948 -243.7859 458373.1694 -16.0814 -16.4808 PRESSURE: 360550 421.309 136.139 168.097 87.7113 10.1175 -347.508 166.184 -532.279 747.62 GPRESSURE: 360550 508.223 133.773 116.287 175.808 14.3187 -292.612 244.309 -480.085 734.331 PRESSAVG: 360550 39.9971 -0.268032 85.3429 46.9469 -2.18672 4.23456 97.2747 -65.271 133.711 GPRESSAVG: 360550 44.4145 -3.10808 95.9119 46.137 -0.815946 16.8189 79.6724 -82.0151 127.344 ENERGY: 360550 2789.5317 12155.6904 6275.7634 236.5826 -122019.8055 1766.8051 747.7415 0.0000 30931.4373 -67116.2535 301.2057 -66900.1038 -66894.3072 300.0976 393.0153 418.9574 458041.5623 57.1738 56.9808 TCL: membrane dimensions at step 109600: {16.2671598963 -15.1712295041} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5533 5611 5737 5800 5827 5836 5968 9852 9858 9882 9918 9990 10050 10062 10110 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10578 10608 10671 11181 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15291 15324 15441 15582 15633 15804 15828 15882 16086 16215 16221 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25852 26512 27397 27439 27976 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 44644 45706 47077 47146 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 9939 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11082 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19123 19147 19150 19183 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 20659 21346 23392 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 39331 39715 39829 40024 43858 45253 TCL: Reassign waters to push at step: 109600 PRESSURE: 360600 204.737 -127.196 11.6343 -447.243 370.814 179.214 101.253 -42.8526 636.465 GPRESSURE: 360600 222.076 -197.732 -55.0734 -200.888 382.691 172.587 127.166 -112.175 708.753 PRESSAVG: 360600 73.45 197.454 -183.135 -12.9723 68.6751 121.465 -112.092 -181.77 0.278193 GPRESSAVG: 360600 70.4912 193.208 -174.149 -6.89378 66.411 105.745 -102.161 -172.713 4.38995 ENERGY: 360600 2794.7905 12134.2669 6302.3838 233.7522 -122147.6530 1960.2630 731.0445 0.0000 30894.9414 -67096.2107 300.8503 -66877.4600 -66877.8747 301.5256 404.0053 437.8399 458072.8588 47.4678 47.0974 PRESSURE: 360650 -118.966 16.9734 -121.149 -89.9526 123.071 -64.2421 -228.983 -18.3484 366.292 GPRESSURE: 360650 -114.592 -91.0639 -168.551 -24.1511 159.062 -61.0425 -230.099 -6.37555 446.871 PRESSAVG: 360650 69.9112 183.162 -64.4773 -44.5783 -11.2296 -107.138 -102.701 -179.611 -36.1724 GPRESSAVG: 360650 75.7662 188.614 -65.9152 -43.8359 -12.0147 -101.251 -103.881 -181.806 -41.0725 ENERGY: 360650 2810.3045 12060.5485 6313.3375 244.3208 -122119.6833 1894.8264 737.2182 0.0000 30928.1294 -67130.9981 301.1735 -66917.0953 -66899.5558 301.3240 123.4655 163.7803 458511.7918 7.5030 7.5597 TCL: membrane dimensions at step 109700: {16.2634393431 -15.1918070374} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5218 5281 5284 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10578 10608 10671 11181 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15324 15441 15582 15633 15804 15828 15882 16086 16215 16221 18952 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25852 27397 27976 30834 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 44644 45706 47077 47146 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4591 4603 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 9939 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19150 19177 19183 19234 19246 19333 19357 19393 19411 19678 19744 19771 19900 20659 21346 23392 24142 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 39331 39715 39829 40024 43858 45253 TCL: Reassign waters to push at step: 109700 PRESSURE: 360700 -25.8229 -37.1887 40.8433 88.964 -118.579 213.647 103.829 304.397 442.024 GPRESSURE: 360700 -27.7686 -0.930961 45.2301 62.2777 14.185 258.732 0.597815 257.324 401.807 PRESSAVG: 360700 -12.8657 98.7961 82.2721 141.74 -58.4157 -42.2373 26.114 87.5276 -79.3704 GPRESSAVG: 360700 -18.7515 94.7195 75.4369 142.229 -62.9103 -36.8058 27.5839 82.8903 -70.3275 ENERGY: 360700 2730.6722 12063.2580 6356.2842 245.2481 -122090.0005 1837.9363 727.6882 0.0000 31094.8864 -67034.0271 302.7973 -66817.3215 -66812.4718 301.3220 99.2073 129.4079 457851.0911 -50.2173 -50.6631 PRESSURE: 360750 85.3126 -351.042 -125.394 -187.661 -92.9883 -12.4691 324.764 80.6254 66.2653 GPRESSURE: 360750 194.085 -319.301 -54.5426 -206.43 -176.36 -75.8378 364.421 4.71447 81.112 PRESSAVG: 360750 -98.113 -152.32 -156.267 -60.6561 -58.6365 124.936 150.711 189.856 111.075 GPRESSAVG: 360750 -91.5409 -159.992 -151.953 -48.6672 -49.2568 118.742 147.845 187.354 101.944 ENERGY: 360750 2788.5569 12098.4122 6303.4268 237.4029 -122265.0702 1956.9495 723.1190 0.0000 31051.9406 -67105.2622 302.3792 -66891.8015 -66874.3721 301.9317 19.5299 32.9456 458350.2448 -15.2248 -12.9511 TCL: membrane dimensions at step 109800: {16.2479839694 -15.2207852421} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5611 5713 5800 5827 5836 5968 9852 9858 9882 9918 9987 9990 10062 10110 10155 10161 10200 10224 10242 10245 10332 10389 10413 10416 10431 10479 10575 10608 10671 11181 14871 14874 14880 14925 14928 14967 15042 15054 15120 15132 15165 15324 15345 15441 15582 15633 15804 15828 15882 16086 16215 18952 18991 19126 19132 19270 19390 19528 20485 20545 20818 21124 23800 25804 25852 27397 27439 27976 28984 30834 30867 30945 32708 34744 36642 36669 36720 39217 40930 43003 44644 45706 46585 47077 47146 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4966 4996 5068 5221 5323 5569 5584 5809 9855 9906 9945 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14919 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19123 19147 19150 19183 19234 19246 19333 19357 19393 19411 19678 19744 19771 20659 21346 23392 24142 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 37606 39331 39715 39829 40024 43387 43858 45253 TCL: Reassign waters to push at step: 109800 PRESSURE: 360800 -510.047 -97.8213 160.752 139.376 -105.591 -128.761 379.785 -218.402 -369.922 GPRESSURE: 360800 -431.942 -151.375 116.731 166.73 -112.005 -4.5076 377.395 -226.748 -349.755 PRESSAVG: 360800 -72.3284 -145.734 -197.747 75.7956 34.035 -43.9933 171.972 41.4565 -14.6125 GPRESSAVG: 360800 -75.768 -147.274 -212.025 78.5774 31.7691 -44.8256 182.889 43.4021 -10.919 ENERGY: 360800 2776.7781 12178.7024 6352.9820 251.0596 -121842.6500 1579.6124 723.5222 0.0000 30924.9083 -67055.0851 301.1421 -66834.1241 -66846.3420 301.7730 -328.5199 -297.9005 458386.7605 -17.6353 -18.3060 PRESSURE: 360850 -545.784 -15.301 268.57 4.50084 -170.933 304.438 315.893 -177.848 -396.048 GPRESSURE: 360850 -576.946 -27.5295 277.954 20.9296 -32.2923 189.298 220.8 -190.519 -449.184 PRESSAVG: 360850 34.9875 -4.14302 84.1856 117.666 22.541 159.705 168.493 -192.255 36.8753 GPRESSAVG: 360850 40.3575 5.3643 88.7469 116.522 22.1786 160.7 162.15 -181.423 38.8887 ENERGY: 360850 2868.1654 12108.4113 6445.0356 269.4624 -122035.5369 1587.3815 739.1601 0.0000 30922.2893 -67095.6313 301.1166 -66871.3785 -66895.0295 301.6325 -370.9216 -352.8072 458268.4850 31.4679 33.8083 TCL: membrane dimensions at step 109900: {16.2718185438 -15.2336421712} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5533 5611 5713 5737 5740 5800 5827 5836 5968 9852 9882 9918 9987 9990 10062 10110 10155 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 14871 14874 14880 14925 14928 14967 14982 15042 15054 15120 15132 15165 15324 15441 15582 15633 15804 15828 15882 16086 16215 18952 18991 19126 19132 19270 19390 19528 20485 20545 20818 21124 23800 25804 25852 27397 27439 27976 30867 30945 32708 34744 36720 39217 40930 43003 44644 45706 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4585 4603 4624 4651 4654 4681 4771 4777 4855 4897 4960 4966 4996 5068 5182 5323 5569 5584 5809 9855 9906 9939 9945 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14919 14949 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19150 19183 19234 19246 19333 19357 19393 19411 19678 19744 19771 20659 21346 24142 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 37606 39331 39715 39829 40024 43858 45253 TCL: Reassign waters to push at step: 109900 PRESSURE: 360900 -211.288 -46.1169 37.6606 15.5473 -34.2602 -155.133 17.4862 -358.452 -190.199 GPRESSURE: 360900 -166.817 -100.964 73.044 -54.3418 -68.5932 -252.519 -14.6992 -339.064 -135.279 PRESSAVG: 360900 72.4761 -54.0547 97.8458 -45.8936 1.02692 41.6691 97.6124 -320.944 -94.691 GPRESSAVG: 360900 63.9943 -52.1003 102.964 -55.2713 3.10366 33.0284 88.4534 -315.985 -94.2788 ENERGY: 360900 2802.8642 12155.2566 6335.5674 264.4380 -122139.3929 1705.4076 729.5313 0.0000 31077.2133 -67069.1145 302.6253 -66850.2300 -66855.5578 301.6800 -145.2489 -123.5632 458314.9951 -7.0627 -9.0603 PRESSURE: 360950 288.521 -61.8208 177.709 88.0825 -52.1883 -11.1063 15.3163 8.90609 -468.322 GPRESSURE: 360950 284.436 30.5672 124.917 78.1149 -128.214 -23.2417 -7.2136 145.779 -338.907 PRESSAVG: 360950 62.0066 -139.633 28.7545 -24.2827 -43.6482 90.2901 -70.9763 50.4362 -62.2487 GPRESSAVG: 360950 61.6431 -139.408 22.642 -19.3772 -53.1703 90.363 -48.5733 45.2865 -59.9542 ENERGY: 360950 2773.7932 12150.0639 6442.4587 251.0277 -121970.3062 1701.4362 712.5187 0.0000 30839.3408 -67099.6670 300.3089 -66882.2809 -66880.5844 301.4429 -77.3296 -60.8948 458526.2663 -14.6301 -17.1605 TCL: membrane dimensions at step 110000: {16.231971825 -15.1843644504} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5086 5218 5281 5284 5533 5611 5713 5740 5800 5827 5836 5968 9852 9858 9882 9918 9990 10062 10110 10155 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10578 10608 10671 10740 14871 14874 14880 14925 14928 14967 14982 15042 15054 15120 15132 15165 15324 15441 15582 15633 15804 15828 15882 16086 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25852 25921 27397 27439 27976 30867 30945 32708 34744 36720 39217 40930 43003 44644 45706 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4603 4624 4651 4654 4681 4741 4771 4777 4855 4897 4966 4996 5068 5182 5221 5323 5569 5584 5809 9855 9906 9939 9945 10113 10188 10248 10287 10341 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19123 19147 19150 19177 19183 19234 19246 19333 19357 19393 19411 19678 19744 19771 20659 21346 22699 23392 24142 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 37606 39331 39715 39829 40024 43858 45253 TCL: Reassign waters to push at step: 110000 PRESSURE: 361000 -213.338 -315.898 66.7867 -194.637 -162.898 -47.4444 -47.9186 -139.742 152.315 GPRESSURE: 361000 -316.908 -405.552 28.0999 -122.706 -19.1279 -39.8398 30.0393 -104.61 192.56 PRESSAVG: 361000 -26.9441 -232.723 12.0959 -108.24 87.0712 124.007 -102.906 84.6789 49.756 GPRESSAVG: 361000 -27.233 -237.677 6.46817 -111.921 93.6338 120.99 -113.426 92.4144 44.6951 TIMING: 361000 CPU: 3095.57, 0.0279436/step Wall: 3095.57, 0.0279436/step, 1.09446 hours remaining, 87944 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 361000 2688.6869 12132.8314 6342.9394 264.1421 -121996.6205 1857.8629 716.5487 0.0000 30974.4286 -67019.1805 301.6243 -66802.2664 -66802.3832 301.7523 -74.6405 -47.8250 459429.0899 36.6277 37.0320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 361000 WRITING COORDINATES TO DCD FILE AT STEP 361000 WRITING COORDINATES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 361050 145.022 -549.805 622.642 -429.213 320.269 253.463 435.274 -17.9489 -374.829 GPRESSURE: 361050 258.094 -656.531 714.902 -412.084 240.555 208.199 375.658 -58.543 -304.379 PRESSAVG: 361050 23.7885 -372.183 214.824 -245.944 -110.759 281.526 134.153 61.1486 -111.416 GPRESSAVG: 361050 26.3718 -371.1 218.877 -250.497 -111.902 277.235 131.756 46.4527 -112.84 ENERGY: 361050 2782.3615 12062.5477 6278.8674 262.0276 -122156.9380 1727.4414 726.4411 0.0000 31137.2220 -67180.0293 303.2096 -66965.4987 -66956.8719 301.6175 30.1539 64.7567 458558.8322 -66.1289 -66.1233 TCL: membrane dimensions at step 110100: {16.2847431095 -15.1667464554} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5422 5533 5611 5713 5740 5800 5827 5836 5968 9852 9882 9918 9990 10062 10110 10155 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10578 10671 10719 10740 11181 14871 14874 14880 14925 14928 14967 14982 15042 15054 15120 15132 15165 15324 15441 15582 15633 15804 15828 15882 16086 18991 19126 19132 19270 19390 19528 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27439 27976 30867 30945 32708 34744 36642 36720 39217 40930 43003 44644 45706 46585 47077 47146 47149 TCL: Waters to push Down: 4444 4468 4480 4552 4585 4591 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5323 5569 5809 9855 9906 9939 9945 10113 10188 10248 10287 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19123 19147 19150 19177 19183 19234 19246 19333 19357 19411 19678 19744 19771 19900 21346 21421 22699 24142 24928 24979 25423 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 37606 39331 39715 39829 40024 43858 TCL: Reassign waters to push at step: 110100 PRESSURE: 361100 -318.261 135.089 146.866 164.995 109.114 -217.854 -96.5442 -369.493 -228.083 GPRESSURE: 361100 -375.222 298.745 96.6508 90.8108 210.42 9.59507 -69.8098 -265.294 -213.036 PRESSAVG: 361100 -64.088 -103.555 401.767 17.578 113.581 253.411 113.48 37.5727 7.41029 GPRESSAVG: 361100 -64.7546 -104.86 391.246 18.7039 109.074 256.272 115.638 32.6182 5.39144 ENERGY: 361100 2852.5352 12116.7468 6358.4647 256.5638 -122084.0181 1858.1107 746.9546 0.0000 30805.8955 -67088.7467 299.9832 -66872.8472 -66871.4255 301.3090 -145.7433 -125.9460 458921.9307 18.9678 16.5703 PRESSURE: 361150 -597.349 26.4762 -71.0345 -68.9694 -437.893 -118.707 -103.982 6.88578 620.653 GPRESSURE: 361150 -584.456 33.1783 65.4307 -79.5535 -352.743 -189.559 -186.773 17.7503 579.605 PRESSAVG: 361150 -66.7448 -53.7437 145.415 -119.815 -105.511 -82.6866 -34.2229 -108.666 53.4634 GPRESSAVG: 361150 -66.6306 -48.8734 155.732 -111.272 -103.769 -86.4705 -39.2126 -96.0616 46.2889 ENERGY: 361150 2691.0537 12131.7063 6358.7733 254.9564 -122095.9585 1779.6218 707.5446 0.0000 30928.0587 -67244.2438 301.1728 -67032.0263 -67015.6277 301.0906 -138.1963 -119.1978 459412.8226 -39.5976 -41.3702 TCL: membrane dimensions at step 110200: {16.3076137985 -15.2013545786} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5533 5611 5713 5740 5800 5827 5836 5968 9852 9882 9918 9990 10062 10110 10155 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 11181 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15324 15441 15582 15633 15804 15828 15882 16086 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23800 25804 25852 25921 27397 27439 27976 30834 30867 30945 32708 34744 36642 36720 39217 40930 43003 44644 45706 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5200 5221 5323 5569 5584 5809 9855 9906 9939 9945 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19150 19177 19183 19234 19246 19333 19357 19411 19678 19744 19771 21346 21421 22699 23392 24142 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36778 36856 37606 39331 39715 39829 40024 43858 45253 TCL: Reassign waters to push at step: 110200 PRESSURE: 361200 498.513 70.4405 -88.9732 152.612 -49.7133 -411.172 169.315 -224.308 -514.777 GPRESSURE: 361200 472.068 9.45449 -80.6102 111.477 -16.3134 -322.813 5.78695 -125.537 -434.858 PRESSAVG: 361200 32.7767 69.6725 -132.684 46.9997 -1.65795 -327.877 12.3018 -160.201 -62.7844 GPRESSAVG: 361200 26.9309 64.8432 -130.197 37.6335 -1.46494 -323.602 13.6517 -168.979 -60.9097 ENERGY: 361200 2769.7107 12079.0225 6362.2960 238.9879 -122261.5150 1883.0906 707.4219 0.0000 30965.3830 -67255.6023 301.5363 -67042.0257 -67031.3962 301.1117 -21.9925 6.9658 459339.3615 -10.5552 -11.8146 PRESSURE: 361250 -135.343 -11.7896 -445.116 183.497 5.20063 -143.977 -197.88 129.028 277.759 GPRESSURE: 361250 -109.754 162.809 -412.676 198.613 126.472 -74.8816 -89.9718 143.696 183.932 PRESSAVG: 361250 86.1342 35.6058 -154.735 198.161 42.3397 -163.459 123.201 43.8768 9.58694 GPRESSAVG: 361250 84.9987 36.0059 -155.823 204.853 44.4991 -164.587 128.905 54.2134 10.0961 ENERGY: 361250 2796.6619 12099.7315 6381.2823 259.7577 -122160.5931 1912.3809 722.8019 0.0000 30861.4315 -67126.5454 300.5240 -66912.7835 -66902.5993 301.7657 49.2055 66.8832 459219.7312 46.0203 46.5313 TCL: membrane dimensions at step 110300: {16.2717381667 -15.1994999271} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5422 5533 5611 5713 5740 5800 5827 5836 5968 9852 9882 9918 9990 10062 10110 10155 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15324 15441 15582 15633 15804 15828 15882 16086 16221 18979 18991 19126 19270 19390 20071 20485 20545 20818 23800 25804 25852 27397 27439 27976 28291 30867 30945 32708 34744 36720 39217 40930 43003 44644 45706 46585 46669 47077 47146 47149 TCL: Waters to push Down: 4426 4444 4480 4585 4591 4603 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4966 4996 5068 5182 5221 5323 5569 5809 9906 9945 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15825 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19123 19150 19177 19183 19234 19246 19333 19357 19411 19678 19744 19771 19900 21346 22699 23392 24142 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 37606 39331 39715 39829 40024 43858 TCL: Reassign waters to push at step: 110300 PRESSURE: 361300 -142.52 86.741 196.724 82.0853 -364.774 716.26 273.458 477.139 -328.864 GPRESSURE: 361300 -168.026 87.4501 93.3783 -28.9002 -297.908 705.824 196.045 384.751 -330.616 PRESSAVG: 361300 15.138 49.1939 -23.4137 141.05 -65.9392 75.0243 83.6202 135.172 62.5344 GPRESSAVG: 361300 15.8607 51.6945 -1.89211 139.051 -62.4724 68.9311 76.7376 140.787 58.478 ENERGY: 361300 2749.4141 12126.6404 6400.6613 259.6094 -122177.1176 1881.4315 722.9831 0.0000 30852.6130 -67183.7648 300.4381 -66964.5390 -66975.6832 301.1166 -278.7194 -265.5168 458808.6509 3.9111 3.9554 PRESSURE: 361350 112.395 403.231 158.197 95.0695 -76.9088 265.984 100.83 -48.854 444.328 GPRESSURE: 361350 182.724 319.995 194.19 -113.722 -80.9744 487.581 193.723 -58.0279 430.968 PRESSAVG: 361350 -44.1322 91.9594 183.472 -106.697 51.7253 435.092 232.115 79.7252 -5.98787 GPRESSAVG: 361350 -47.8662 85.0107 173.25 -105.847 48.6216 436.981 231.895 69.3291 -4.82131 ENERGY: 361350 2727.0762 12072.4634 6364.1465 249.9562 -122142.1413 1876.4483 724.1807 0.0000 30832.1670 -67295.7030 300.2390 -67077.6449 -67082.0307 300.9855 159.9381 177.5726 459440.9524 0.5351 -1.3553 TCL: membrane dimensions at step 110400: {16.2965210918 -15.2190752867} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5422 5533 5611 5713 5740 5800 5827 5836 6031 9852 9882 9918 9990 10062 10110 10155 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 10740 11181 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15324 15441 15582 15588 15633 15804 15828 15882 16086 16221 19126 19132 19270 19390 19711 20485 20545 20818 23800 25804 25852 25921 26512 27397 27976 28984 30867 30945 32708 34744 36720 39217 40930 43003 44644 45706 46585 46669 47077 47146 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4948 4960 4966 4996 5068 5182 5200 5221 5224 5323 5569 5584 5809 9855 9906 9945 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19900 21346 22699 23392 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36778 36856 37606 38197 39331 39715 39829 40024 43858 TCL: Reassign waters to push at step: 110400 PRESSURE: 361400 -147.023 19.0833 -17.0595 -172.544 -46.4579 46.1801 -88.2575 -96.0394 -42.3187 GPRESSURE: 361400 -45.8226 137.575 22.5371 -203.675 -26.0394 118.405 -18.3582 0.993947 -117.478 PRESSAVG: 361400 -47.3604 193.136 71.5298 -95.9905 106.044 191.847 -13.6943 -76.6963 -4.966 GPRESSAVG: 361400 -49.8138 187.4 62.9557 -91.2244 101.934 195.709 -0.781048 -69.7982 -5.96656 ENERGY: 361400 2744.6337 11951.0278 6302.9504 253.2815 -122120.2488 1712.8347 709.7575 0.0000 31105.8804 -67339.8830 302.9044 -67125.5395 -67117.3143 300.7170 -78.6000 -63.1132 459892.8333 17.9058 15.3844 PRESSURE: 361450 210.482 -21.0903 -7.97167 61.8269 27.289 -58.4254 110.82 36.6065 -115.202 GPRESSURE: 361450 221.456 -105.972 -107.864 126.603 43.4155 -312.866 83.5106 95.6628 -104.346 PRESSAVG: 361450 39.1988 120.727 -125.324 91.4485 79.4712 7.69825 -106.521 -9.98727 -14.6055 GPRESSAVG: 361450 45.8994 143.202 -120.66 87.8533 72.4401 -0.956562 -105.505 -2.48617 -14.0056 ENERGY: 361450 2792.2983 11991.3868 6334.2977 246.6247 -121923.0638 1658.3995 721.1613 0.0000 30809.5355 -67369.3601 300.0186 -67150.1613 -67162.2088 300.4200 40.8564 53.5084 460207.2384 34.6882 34.7780 TCL: membrane dimensions at step 110500: {16.2613526881 -15.2033259428} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5533 5611 5740 5800 5827 5836 6031 9852 9858 9882 9918 9990 10062 10110 10155 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10719 10740 11181 14871 14874 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15324 15441 15582 15588 15633 15804 15828 15882 16086 16221 19126 19132 19270 19300 19390 20485 20545 20818 21124 23800 25804 25852 25921 27397 27439 27976 28291 30867 30945 32708 34744 36720 39217 40930 43003 44644 45706 46585 47077 47146 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4948 4966 4996 5068 5182 5200 5221 5323 5569 5584 5809 9855 9906 9945 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16077 18964 19000 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19900 21346 21421 22699 23392 24142 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 37606 39331 39715 39829 40024 43858 45253 TCL: Reassign waters to push at step: 110500 PRESSURE: 361500 -244.797 -239.153 -242.422 -83.04 -15.644 140.667 -182.15 -32.2663 97.5936 GPRESSURE: 361500 -215.158 -383.221 -281.641 -118.728 28.0699 53.1829 -138.442 64.1388 49.775 PRESSAVG: 361500 -86.1109 -91.9628 -295.065 57.4177 -64.6104 24.3348 -188.939 0.451128 -83.1003 GPRESSAVG: 361500 -88.8438 -95.4032 -295.007 50.9116 -58.4577 21.929 -195.809 -14.3029 -83.0054 TIMING: 361500 CPU: 3109.58, 0.0280192/step Wall: 3109.58, 0.0280192/step, 1.09353 hours remaining, 87818 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 361500 2755.9966 12065.1402 6283.4096 252.1087 -121802.1756 1568.1591 725.6773 0.0000 30824.2893 -67327.3948 300.1623 -67109.8682 -67115.3756 299.9666 -54.2824 -45.7712 460202.9808 -77.9405 -76.7690 PRESSURE: 361550 220.759 -132.278 128.91 89.0519 417.613 -169.445 119.957 -231.279 -281.112 GPRESSURE: 361550 305.891 6.08184 112.85 86.6899 302.302 -144.659 269.955 -310.476 -129.167 PRESSAVG: 361550 43.9756 16.9229 137.55 214.368 -71.1855 -5.86381 105.692 -161.926 -126.183 GPRESSAVG: 361550 42.3956 2.53794 130.763 221.401 -64.2182 -6.99177 104.306 -152.854 -126.097 ENERGY: 361550 2819.4485 11847.5866 6294.3210 254.8294 -122217.8038 1962.4841 708.2973 0.0000 30942.3812 -67388.4557 301.3123 -67176.8422 -67157.8027 300.1693 119.0869 159.6754 459422.9990 -51.1308 -49.3066 TCL: membrane dimensions at step 110600: {16.1708861093 -15.1856753083} TCL: Waters to push Up: 4435 4453 4465 4594 4768 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5533 5611 5713 5737 5740 5800 5827 5836 5968 6031 9852 9882 9918 9990 10062 10110 10155 10161 10200 10236 10242 10245 10332 10389 10413 10431 10479 10575 10578 10608 10671 10719 11181 14871 14880 14925 14928 14967 14982 15054 15120 15132 15165 15225 15324 15345 15441 15582 15633 15804 15828 15882 16086 16221 19126 19132 19270 19300 19390 19636 20071 20485 20545 20818 21124 23800 25804 25852 25921 27397 27976 28291 30867 30945 32708 34744 36642 36720 39217 40930 43003 44644 45706 46585 47077 47146 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4960 4966 4996 5068 5200 5323 5584 5809 9855 9906 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14919 14949 14994 15102 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19900 20659 21346 21421 22699 23392 24142 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36856 37606 39331 39715 39829 43858 TCL: Reassign waters to push at step: 110600 PRESSURE: 361600 -284.854 -44.4746 -9.11203 -100.96 -321.624 -157.693 132.767 -157.534 161.829 GPRESSURE: 361600 -304.702 86.2245 70.0911 -193.09 -291.371 -298.143 311.569 -108.076 252.677 PRESSAVG: 361600 109.595 38.0093 189.37 144.598 62.7569 36.9591 262.333 -37.5576 95.8561 GPRESSAVG: 361600 108.845 46.5262 202.136 148.075 63.284 51.3241 258.447 -32.3218 93.1487 ENERGY: 361600 2752.5414 12056.2967 6319.5718 272.0591 -122445.8231 2089.9507 743.1398 0.0000 30732.1873 -67480.0762 299.2654 -67264.6825 -67262.7025 300.2991 -148.2160 -114.4655 459809.0211 89.4028 88.4260 PRESSURE: 361650 -261.078 106.74 272.216 -242.701 18.5497 -104.208 508.629 -224.096 300.422 GPRESSURE: 361650 -283.514 257.847 254.904 -309.879 106.936 74.5709 459.827 -292.325 294.418 PRESSAVG: 361650 3.48611 75.0735 132.725 -177.385 -81.4311 133.791 355.586 62.8295 -61.8894 GPRESSAVG: 361650 4.78996 67.0869 123.334 -191.585 -76.222 112.396 358.395 74.9016 -68.7438 ENERGY: 361650 2717.8385 12115.2711 6369.5411 256.1042 -122549.1483 2059.1062 750.8903 0.0000 30869.9187 -67410.4783 300.6066 -67192.4492 -67200.9718 299.9562 19.2979 39.2800 458734.8375 -46.6114 -46.7253 TCL: membrane dimensions at step 110700: {16.1785296603 -15.1996808192} TCL: Waters to push Up: 4435 4453 4561 4768 4792 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5533 5611 5713 5740 5800 5827 5836 5968 6031 9852 9882 9918 9987 9990 10062 10110 10155 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10740 11181 14871 14880 14925 14928 14982 15042 15054 15120 15132 15165 15225 15324 15441 15582 15633 15804 15828 15882 16086 16221 18952 18991 19126 19132 19270 19300 19390 19528 19636 20071 20485 20545 20818 21124 23800 25804 25852 25921 26512 27397 27976 28291 30834 30867 30945 32708 34744 36720 39217 40930 43003 44644 45778 46585 47077 47146 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4603 4624 4651 4654 4681 4702 4771 4777 4855 4897 4948 4960 4966 4996 5068 5200 5224 5323 5569 5584 5809 9855 9906 9939 9945 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14919 14949 14994 15102 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15825 15909 15984 16068 16074 16077 18964 19000 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19861 19900 20659 21346 21421 22699 23392 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 30897 32765 32822 32855 34603 34726 34732 36588 36657 36723 36856 37606 38197 39331 39715 43858 45253 TCL: Reassign waters to push at step: 110700 PRESSURE: 361700 -451.712 -37.4813 211.731 -439.153 -220.095 -57.0588 470.659 25.1427 305.431 GPRESSURE: 361700 -362.173 -1.72887 169.119 -481.773 -359.816 -54.1363 438.252 28.3642 432.82 PRESSAVG: 361700 9.40098 127.155 -249.782 -316.133 30.9767 100.394 77.4551 53.5726 -40.686 GPRESSAVG: 361700 9.86326 143.767 -244.224 -306.384 33.6281 108.59 70.213 47.2438 -39.164 ENERGY: 361700 2765.3269 11940.7268 6285.3925 264.0746 -122152.3551 1756.5507 725.3856 0.0000 30933.1977 -67481.7003 301.2228 -67265.1440 -67268.9464 300.2634 -122.1253 -96.3897 459434.4299 -0.1028 1.4425 PRESSURE: 361750 -167 116.675 -190.565 113.198 615.118 -426.868 20.1467 -214.933 509.646 GPRESSURE: 361750 -163.955 89.3898 -204.897 193.593 496.548 -401.635 17.6615 -121.651 689.353 PRESSAVG: 361750 -2.05554 17.9082 -93.1861 -182.324 -26.9558 -311.946 85.7895 -130.597 50.9737 GPRESSAVG: 361750 2.28846 7.89358 -98.3268 -184.28 -26.9736 -301.104 90.5525 -136.618 47.3545 ENERGY: 361750 2753.0655 12032.8306 6343.8476 235.9358 -122443.2392 2095.8462 735.8327 0.0000 30671.2299 -67574.6509 298.6718 -67357.7215 -67364.9564 299.2756 319.2550 340.6487 459197.8288 7.3208 7.5565 TCL: membrane dimensions at step 110800: {16.178029889 -15.162236646} TCL: Waters to push Up: 4435 4453 4465 4594 4630 4768 4834 4840 4888 4900 4915 4999 5056 5086 5218 5281 5284 5533 5611 5740 5800 5827 5836 5968 9852 9882 9918 9987 9990 10062 10110 10155 10161 10200 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15267 15324 15441 15582 15633 15804 15828 15882 16086 16215 16221 19126 19132 19270 19300 19390 19528 19636 20071 20485 20545 20818 21124 23800 25804 25852 25921 26512 27397 27976 28291 30834 30867 30945 32708 34744 36720 39217 40930 44644 45778 46585 47077 47146 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4603 4624 4651 4654 4681 4702 4771 4777 4855 4897 4948 4966 4996 5068 5182 5323 5569 5584 5809 9855 9906 9939 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14919 14949 14994 15102 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19900 20659 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 37606 38197 39331 39715 39829 43858 TCL: Reassign waters to push at step: 110800 PRESSURE: 361800 434.519 -187.98 -41.9318 -0.920446 -196.824 -416.979 -56.3325 -219.875 -229.221 GPRESSURE: 361800 271.457 -141.964 -16.1891 97.6373 -122.242 -440.368 18.4819 -419.892 -119.637 PRESSAVG: 361800 66.6467 -157.312 -82.4561 -53.8549 61.8463 -393.463 0.217307 -183.669 -49.3411 GPRESSAVG: 361800 61.7059 -141.791 -92.9339 -52.6527 59.4464 -403.378 -6.53585 -181.031 -42.9306 ENERGY: 361800 2812.4319 11994.8584 6292.6582 228.4715 -122419.0362 2075.2811 742.0335 0.0000 30699.5583 -67573.7435 298.9477 -67359.9556 -67355.4242 299.4126 2.8246 9.8593 459798.9193 26.3840 26.0739 PRESSURE: 361850 249.384 89.0386 -212.904 87.8537 -62.121 -611.784 -38.6716 -246.252 525.089 GPRESSURE: 361850 349.809 187.966 -202.75 -61.2113 59.1881 -585.203 -46.4579 -210.674 408.837 PRESSAVG: 361850 -2.99436 9.39025 31.0122 131.585 -60.86 -512.26 80.7281 -226.381 13.8406 GPRESSAVG: 361850 -0.895917 5.70885 31.0998 131.318 -54.1212 -504.742 83.2598 -227.061 8.04432 ENERGY: 361850 2759.7675 11944.2914 6340.3822 258.5567 -122081.9560 1907.2271 687.0584 0.0000 30600.6774 -67583.9953 297.9848 -67370.5600 -67367.2010 298.1443 237.4506 272.6115 460151.6469 -16.6712 -15.6576 TCL: membrane dimensions at step 110900: {16.2088664004 -15.172013853} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5533 5611 5713 5740 5800 5827 5836 5968 6031 9852 9882 9918 9987 9990 10062 10110 10155 10161 10200 10242 10245 10332 10389 10413 10431 10479 10575 10578 10608 10671 10740 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 18952 19126 19132 19270 19300 19390 19528 19636 20485 20545 20818 21124 23800 25804 25852 25921 27397 27439 27976 28291 30834 30867 30945 32708 36642 36669 36720 39217 40930 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4948 4960 4966 4996 5068 5182 5200 5224 5323 5569 5584 5809 9855 9906 10113 10188 10248 10287 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 14913 14919 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19123 19150 19177 19183 19195 19234 19246 19333 19357 19411 19678 19717 19744 19771 19861 19900 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 37606 38197 39331 39715 39829 43858 44842 TCL: Reassign waters to push at step: 110900 PRESSURE: 361900 -577.851 374.786 -146.434 106.49 -570.484 -123.146 -77.2846 233.693 0.794295 GPRESSURE: 361900 -448.195 320.955 -194.816 134.027 -468.625 -161.786 -77.5404 289.762 -46.2799 PRESSAVG: 361900 -121.706 133.654 -309.591 4.15456 35.6345 -370.025 -169.555 7.39443 36.9313 GPRESSAVG: 361900 -123.089 137.656 -310.865 -4.10283 31.0196 -368.208 -161.295 5.46133 27.8215 ENERGY: 361900 2835.6602 12057.8017 6301.4346 260.3208 -122200.9828 1819.1712 735.1889 0.0000 30697.0287 -67494.3767 298.9231 -67278.7700 -67284.6704 298.6772 -382.5136 -321.0334 460301.7905 -16.3799 -21.4160 PRESSURE: 361950 -418.789 -327.514 326.988 -415.339 -189.27 358.591 103.265 443.831 -1176.27 GPRESSURE: 361950 -411.847 -244.798 404.275 -276.04 -249.015 191.858 101.544 355.914 -1038.56 PRESSAVG: 361950 -61.737 -3.12736 25.1568 -233.443 39.0446 -39.5051 -11.431 191.163 15.99 GPRESSAVG: 361950 -73.4211 -6.90725 22.3255 -232.449 42.613 -46.6141 -15.9656 180.236 19.2859 ENERGY: 361950 2792.3754 12047.3787 6376.6927 236.9406 -121956.2053 1643.8511 738.1321 0.0000 30702.0284 -67418.8063 298.9718 -67205.0640 -67203.8083 299.5170 -594.7780 -566.4737 461070.8947 -2.2342 -3.8407 TCL: membrane dimensions at step 111000: {16.2322070076 -15.1178021296} TCL: Waters to push Up: 4435 4453 4465 4594 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5533 5611 5713 5740 5800 5827 5836 5968 6031 9852 9882 9918 9987 9990 10050 10062 10110 10161 10200 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10740 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15267 15324 15345 15582 15633 15804 15828 15882 16221 18952 19126 19132 19270 19300 19390 19528 19636 19711 20071 20485 20545 20818 21124 25804 25852 25921 27397 27439 27976 28291 30867 30945 32708 36642 36669 36720 39217 40930 43003 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4948 4960 4966 4996 5068 5182 5224 5569 5584 5809 9855 9906 9939 10113 10188 10248 10287 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19123 19150 19177 19183 19195 19234 19246 19333 19357 19411 19678 19717 19744 19771 19861 19900 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 37606 39331 39715 39829 43858 44842 TCL: Reassign waters to push at step: 111000 PRESSURE: 362000 342.344 106.745 520.154 287.296 204.97 7.05708 116.207 -143.485 366.862 GPRESSURE: 362000 519.929 116.206 609.273 266.743 120.089 -22.5558 22.4411 -31.0917 374.227 PRESSAVG: 362000 -0.875892 61.1006 339.822 108.2 -5.46119 72.7708 -15.1638 25.4074 -0.184744 GPRESSAVG: 362000 6.9576 57.968 347.709 114.766 -7.07051 79.6952 -21.4504 30.7998 -2.34179 TIMING: 362000 CPU: 3123.63, 0.0281113/step Wall: 3123.63, 0.0281113/step, 1.09322 hours remaining, 87950 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 362000 2723.5332 12127.5708 6328.5659 249.4390 -122343.5427 2010.8249 745.6758 0.0000 30938.6645 -67219.2686 301.2761 -67004.1109 -67006.3365 300.2483 304.7253 338.0817 459938.4730 -2.1739 -0.8182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 362000 WRITING COORDINATES TO DCD FILE AT STEP 362000 WRITING COORDINATES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 362050 -318.965 -242.406 23.1831 137.306 -209.011 138.315 -125.143 304.005 -750.51 GPRESSURE: 362050 -354.623 -237.503 -52.4446 -1.06607 -146.162 25.372 -112.563 351.566 -713.237 PRESSAVG: 362050 30.1006 -196.768 197.127 66.4298 5.37973 -18.9094 -106.404 16.6917 7.20931 GPRESSAVG: 362050 27.8481 -187.015 192.605 64.875 5.01953 -32.7194 -104.498 18.5156 8.85794 ENERGY: 362050 2738.1979 12065.7723 6413.5307 250.2982 -121963.4811 1791.2081 745.3256 0.0000 30667.8245 -67291.3238 298.6387 -67077.3300 -67071.7262 300.8504 -426.1620 -404.6738 460654.5388 14.2299 13.9085 TCL: membrane dimensions at step 111100: {16.2725589905 -15.1713504773} TCL: Waters to push Up: 4435 4453 4465 4594 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5533 5611 5713 5740 5800 5827 5836 5968 9852 9882 9918 9987 9990 10050 10062 10110 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10671 10740 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15345 15582 15633 15804 15828 15882 16221 18952 19126 19132 19270 19300 19390 19528 19636 19711 20071 20485 20545 20818 21124 23800 25804 25852 27397 27976 28291 28984 30834 30867 30945 32708 36720 39217 40930 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4552 4585 4591 4624 4651 4654 4681 4702 4771 4777 4855 4897 4948 4960 4966 4996 5068 5182 5200 5224 5323 5569 5584 5809 9855 9906 9939 9945 10113 10188 10248 10287 10350 10353 10383 10455 10461 10560 10590 10596 10617 10698 10818 10821 10977 14913 14919 14949 14994 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15909 15984 16068 16077 18964 19000 19021 19030 19060 19123 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 19861 19900 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 37606 39331 39715 39829 43858 TCL: Reassign waters to push at step: 111100 PRESSURE: 362100 -28.9344 -123.335 -164.187 178.36 284.517 -295.326 -48.2244 -124.814 312.596 GPRESSURE: 362100 113.603 -59.7332 -83.3678 121.643 255.327 -390.256 22.7056 -138.346 314.867 PRESSAVG: 362100 3.82189 -142.136 176.437 249.899 -17.3652 -222.763 172.647 -58.6259 10.728 GPRESSAVG: 362100 -3.56566 -159.388 171.433 253.971 -17.1755 -215.49 181.974 -65.5993 10.4748 ENERGY: 362100 2742.1345 11936.1736 6331.1635 241.0003 -121973.7026 1805.6838 748.8506 0.0000 30804.9449 -67363.7514 299.9739 -67148.5023 -67147.1591 299.7876 189.3931 227.9325 459464.7999 -0.9384 -3.4221 PRESSURE: 362150 -524.699 -303.113 -43.7188 -248.656 16.8799 -368.827 6.48474 -434.91 493.697 GPRESSURE: 362150 -603.072 -247.615 -55.959 -198.988 48.027 -340.836 -87.6636 -290.671 591.477 PRESSAVG: 362150 38.4448 -165.204 6.59049 14.1442 92.6364 -111.519 82.7357 -41.1878 43.638 GPRESSAVG: 362150 41.7395 -157.226 3.35086 6.64416 83.0259 -114.376 90.6791 -28.6263 41.8782 ENERGY: 362150 2791.6380 12051.3097 6370.9540 258.2124 -122198.0043 1906.1088 725.8391 0.0000 30828.0775 -67265.8649 300.1992 -67051.1496 -67047.7613 299.9835 -4.7072 12.1438 459422.0723 58.2397 55.5479 TCL: membrane dimensions at step 111200: {16.2537255142 -15.1741881263} TCL: Waters to push Up: 4435 4453 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5086 5218 5281 5284 5533 5611 5713 5737 5740 5800 5827 5836 5968 6031 9852 9882 9918 9987 9990 10050 10062 10110 10161 10200 10224 10242 10245 10332 10389 10413 10479 10575 10608 10671 10740 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16221 18952 19126 19132 19270 19300 19390 19528 19636 19711 19975 20071 20485 20545 20818 21124 23800 25804 25852 25921 27397 27439 27976 28291 30867 30945 32708 34744 36720 39217 40930 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4702 4771 4777 4855 4897 4939 4948 4960 4996 5068 5200 5224 5323 5569 5584 5809 9855 9906 9939 9945 10113 10188 10248 10287 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14919 14949 14994 15102 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 19861 19900 20659 21346 22699 24928 24979 25393 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 34726 34732 36588 36657 36723 36778 36856 37606 38197 39331 39715 39829 43858 45253 TCL: Reassign waters to push at step: 111200 PRESSURE: 362200 74.8392 267.876 -89.2758 140.861 -56.5642 304.771 -357.261 85.778 -127.089 GPRESSURE: 362200 83.4416 94.2809 -78.2435 112.094 -72.4323 371.076 -385.643 96.2153 1.37067 PRESSAVG: 362200 -25.0223 -115.546 -21.0509 -124.139 -63.0961 232.643 -150.142 68.8461 6.67153 GPRESSAVG: 362200 -31.8723 -122.605 -17.2288 -114.358 -61.4709 233.059 -160.82 74.7754 5.03541 ENERGY: 362200 2854.5015 12049.7826 6304.6349 262.2023 -122156.0988 1849.8081 721.4304 0.0000 30758.7915 -67354.9474 299.5245 -67140.2161 -67135.7830 300.3658 -36.2712 4.1266 458790.8110 -27.1490 -29.4359 PRESSURE: 362250 -41.4638 81.2897 197.187 94.0163 326.702 48.7327 -158.776 -36.8556 -499.536 GPRESSURE: 362250 19.5269 171.407 200.888 223.77 359.755 -249.065 -67.5576 -119.537 -447.779 PRESSAVG: 362250 18.8278 121.294 123.37 30.697 -13.854 250.192 -215.219 -23.9201 -6.33013 GPRESSAVG: 362250 22.5138 129.265 122.227 21.4356 -7.86195 253.05 -217.606 -34.6001 -15.3281 ENERGY: 362250 2733.3074 12019.3928 6371.7043 255.6188 -122011.5448 1725.3326 761.7671 0.0000 30841.4062 -67303.0156 300.3290 -67088.5134 -67080.3290 300.7588 -71.4325 -22.8325 458759.9348 -0.4521 -0.2254 TCL: membrane dimensions at step 111300: {16.2494014444 -15.1844371191} TCL: Waters to push Up: 4435 4453 4465 4561 4594 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5533 5611 5713 5737 5800 5827 5836 5968 6031 9852 9882 9918 9990 10050 10062 10110 10161 10200 10224 10242 10245 10332 10389 10413 10479 10575 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16215 16221 18952 19126 19132 19270 19300 19390 19396 19528 19636 19711 19975 20485 20545 20818 21124 23800 25804 25852 27397 27439 27976 28291 30834 30867 30945 32708 34744 36720 39217 40930 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4552 4585 4591 4624 4651 4654 4681 4702 4771 4777 4855 4897 4960 4996 5068 5182 5200 5221 5224 5323 5569 5584 5809 9855 9906 9939 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14919 14949 14994 15102 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19150 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 19861 19900 21346 22699 24928 24979 25423 25849 26110 26497 27346 28240 30876 30882 32765 34726 34732 36588 36657 36723 36778 36856 37606 39331 39715 39829 40024 43858 44842 45253 TCL: Reassign waters to push at step: 111300 PRESSURE: 362300 -394.713 -397.009 -60.0068 -112.054 -651.685 -452.749 42.5691 -236.103 -383.452 GPRESSURE: 362300 -394.357 -259.643 -94.6843 -53.0675 -645.749 -516.008 66.7218 -183.233 -329.931 PRESSAVG: 362300 11.1359 -97.8927 187.921 51.6221 25.5887 -224.183 78.454 -133.577 -4.46731 GPRESSAVG: 362300 13.9505 -97.4354 192.386 50.6449 21.3932 -223.685 88.8674 -123.881 -4.21072 ENERGY: 362300 2794.5533 12149.6984 6254.9862 249.8974 -122069.9705 1723.0732 736.3807 0.0000 30872.4052 -67288.9762 300.6309 -67074.8331 -67067.5591 300.2841 -476.6168 -456.6791 458951.5395 10.7524 10.3776 PRESSURE: 362350 168.624 191.656 40.9318 522.774 676.557 -120.826 393.375 33.3794 834.072 GPRESSURE: 362350 209.902 41.6937 -151.483 323.69 676.794 -124.862 311.763 -27.1468 867.878 PRESSAVG: 362350 -94.2161 -131.608 -34.8199 233.489 -24.7238 -393.289 205.605 -201.093 -7.29558 GPRESSAVG: 362350 -93.7874 -137.495 -35.6055 235.35 -20.3368 -392.013 195.867 -197.274 -12.088 ENERGY: 362350 2816.9403 12053.9000 6380.4299 248.1389 -122132.5000 1834.4532 749.3379 0.0000 30917.7888 -67131.5110 301.0728 -66918.0547 -66910.2075 301.4625 559.7509 584.8579 458011.7072 -42.0785 -42.0707 TCL: membrane dimensions at step 111400: {16.2287799965 -15.1679478927} TCL: Waters to push Up: 4435 4453 4465 4561 4594 4768 4792 4834 4840 4888 4900 4915 4999 5086 5218 5281 5284 5533 5611 5713 5800 5827 5836 9852 9858 9882 9918 9990 10050 10062 10110 10161 10200 10224 10242 10245 10332 10389 10413 10479 10575 10608 10671 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15267 15324 15582 15633 15804 15828 15882 16215 18952 19126 19132 19270 19300 19390 19396 19528 19636 19711 19975 20071 20485 20545 20818 21124 22450 23800 25804 25852 25921 27397 27976 28291 30867 30945 32708 34744 36720 39217 40930 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4603 4624 4651 4654 4681 4771 4777 4855 4897 4960 4966 4996 5068 5200 5221 5224 5323 5569 5584 5809 9855 9894 9906 10113 10188 10248 10287 10350 10353 10371 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15102 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19000 19030 19060 19123 19150 19183 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 19861 19900 21346 22699 24928 24979 25423 26110 26497 27346 27514 28240 30876 30882 34726 34732 36588 36657 36723 36778 36856 38197 39331 39643 39715 39829 40024 43858 44842 TCL: Reassign waters to push at step: 111400 PRESSURE: 362400 -350.628 -124.239 -217.805 -170.098 6.46263 313.259 -72.9054 324.248 -334.995 GPRESSURE: 362400 -272.775 -93.1513 -139.453 -110.443 -105.023 203.989 33.5908 348.381 -242.652 PRESSAVG: 362400 43.5297 -9.28746 -30.1982 138.466 2.73711 31.0855 193.654 86.9637 -14.5531 GPRESSAVG: 362400 35.1578 -15.8933 -46.7152 140.432 11.7556 37.1851 197.578 88.4976 -12.5793 ENERGY: 362400 2840.8090 12041.7494 6365.6467 239.2235 -122209.8449 2021.1050 735.3296 0.0000 30965.5694 -67000.4123 301.5381 -66783.2989 -66786.2870 300.9766 -226.3869 -206.8169 458468.4575 10.5712 11.4447 PRESSURE: 362450 -118.141 262.134 149.011 1.88967 108.439 315.085 266.654 436.438 206.909 GPRESSURE: 362450 -2.06299 370.543 175.802 -39.729 17.3878 359.855 303.346 499.76 229.992 PRESSAVG: 362450 -19.4257 155.839 22.1695 -11.1563 -10.5815 204.746 131.108 259.163 -44.0781 GPRESSAVG: 362450 -13.2861 163.73 30.0641 1.88421 -13.771 198.059 134.197 258.025 -51.1846 ENERGY: 362450 2821.1637 12051.0163 6355.2749 252.5497 -122173.2803 1964.0635 706.3934 0.0000 30897.0609 -67125.7580 300.8710 -66909.9570 -66902.6820 301.7198 65.7357 81.7723 458515.3364 -24.6951 -26.0805 TCL: membrane dimensions at step 111500: {16.2615925334 -15.1133467384} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5533 5611 5713 5800 5827 5836 6031 9852 9882 9918 9990 10050 10062 10110 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 18952 18991 19126 19132 19270 19300 19390 19528 19636 19711 19975 20485 20545 20818 21124 23800 25804 25852 25921 27397 27976 28291 28984 30834 30867 30945 32708 34744 36720 39217 40930 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4771 4777 4855 4897 4960 4966 4996 5068 5200 5221 5224 5323 5569 5584 5809 9906 10113 10188 10248 10287 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15102 15186 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19000 19030 19060 19147 19150 19177 19183 19234 19246 19333 19357 19393 19411 19717 19744 19771 21346 22699 24928 24979 25423 25849 26110 26497 27346 28240 30876 30882 34726 34732 36588 36657 36723 36778 36856 37606 39331 39643 39715 39829 40024 43858 44842 45322 TCL: Reassign waters to push at step: 111500 PRESSURE: 362500 215.23 -31.9789 126.411 -7.69658 443.45 -243.439 221.178 -99.6443 368.02 GPRESSURE: 362500 209.873 -64.2604 154.946 84.0674 477.504 -229.942 220.383 -18.7752 481.941 PRESSAVG: 362500 -135.168 55.8023 80.7648 -64.3278 4.10274 -102.871 168.869 46.8126 49.4869 GPRESSAVG: 362500 -132.716 64.1667 71.4239 -69.3741 -0.538988 -96.9151 158.761 44.5748 55.4877 TIMING: 362500 CPU: 3137.67, 0.0280724/step Wall: 3137.67, 0.0280724/step, 1.08781 hours remaining, 87783 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 362500 2807.6063 12038.6239 6330.8509 260.5320 -122547.9723 2052.0840 731.9110 0.0000 31215.5408 -67110.8233 303.9723 -66894.9295 -66889.3717 302.3286 342.2335 389.7726 458433.7655 -27.1929 -25.9225 PRESSURE: 362550 404.666 -56.1856 238.343 326.247 43.7807 -603.713 257.621 -440.182 -253.867 GPRESSURE: 362550 350.302 -26.7668 193.02 333.745 133.552 -413.49 111.588 -259.035 -252.88 PRESSAVG: 362550 -24.8169 -84.3489 64.8573 108.633 74.5497 -231.899 165.023 -48.8238 53.8268 GPRESSAVG: 362550 -30.9967 -96.4969 67.3892 103.385 76.1322 -252.695 169.019 -41.6448 55.3932 ENERGY: 362550 2755.6519 12036.0420 6385.1554 248.1816 -122074.5634 1807.8761 748.7358 0.0000 30958.7186 -67134.2020 301.4714 -66920.6605 -66906.2294 301.8330 64.8598 76.9914 459116.1408 34.5199 33.5096 TCL: membrane dimensions at step 111600: {16.2528142242 -15.1278621048} TCL: Waters to push Up: 4435 4453 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5086 5218 5281 5284 5533 5611 5737 5800 5827 5836 6031 9852 9882 9918 9987 9990 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10740 11181 14871 14880 14925 14928 14967 14982 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 18952 19126 19132 19270 19300 19390 19528 19636 19711 19975 20485 20545 20818 21124 23800 25804 25852 25921 27397 27976 28984 30867 30945 36720 39217 40930 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4771 4777 4855 4897 4960 4966 4996 5068 5221 5224 5323 5569 5584 5809 9855 9861 9906 10113 10188 10248 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10920 10977 14913 14919 14949 14994 15066 15186 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15909 15984 16032 16068 16074 16077 19000 19021 19030 19060 19123 19147 19150 19177 19183 19195 19234 19246 19333 19357 19393 19411 19717 19744 19771 21346 22699 24403 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32822 32855 34726 34732 36588 36657 36723 36856 37606 38197 39331 39643 39715 39829 40024 43858 44842 45253 45322 TCL: Reassign waters to push at step: 111600 PRESSURE: 362600 -133.493 -114.959 -129.172 374.733 454.432 -318.837 49.243 -133.751 -293.946 GPRESSURE: 362600 -163.063 -104.946 -30.0667 478.662 505.314 -184.524 33.7831 -274.314 -279.727 PRESSAVG: 362600 -91.5615 -193.641 114.644 245.093 52.3563 -314.343 203.582 -170.73 26.144 GPRESSAVG: 362600 -93.2634 -190.308 118.596 251.859 61.4892 -304.394 201.392 -178.887 17.1882 ENERGY: 362600 2770.8717 12002.5093 6321.5420 243.6921 -122092.8318 1972.6651 721.1060 0.0000 30866.0621 -67194.3834 300.5691 -66976.5481 -66979.0958 300.9761 8.9977 20.8412 459486.3558 -4.3537 -4.8620 PRESSURE: 362650 -8.12794 -422.978 286.586 -27.6959 -275.559 -499.657 484.1 -266.805 -527.597 GPRESSURE: 362650 20.4377 -540.006 229.597 11.3511 -248.452 -614.854 561.985 -277.748 -490.205 PRESSAVG: 362650 73.5829 -291.945 167.169 130.143 34.6183 -293.09 385.846 -80.4461 -57.6618 GPRESSAVG: 362650 71.6951 -298.909 159.657 130.287 33.0764 -295.514 391.806 -92.0328 -50.001 ENERGY: 362650 2818.7414 12124.6305 6379.0721 239.1414 -122196.6762 1897.6219 729.2786 0.0000 30769.5888 -67238.6015 299.6297 -67023.7374 -67018.9672 300.6700 -270.4279 -239.4065 459852.6989 16.8465 18.2568 TCL: membrane dimensions at step 111700: {16.2986532936 -15.1471317303} TCL: Waters to push Up: 4435 4453 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5533 5611 5737 5800 5827 5836 5926 5968 6031 9852 9882 9918 9987 9990 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10479 10575 10608 10671 10740 11181 14871 14880 14925 14928 14982 15042 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 18991 19126 19132 19270 19300 19390 19528 19636 19711 19975 20071 20485 20545 20818 21124 23800 25804 25852 25921 27397 27976 28291 28984 30834 30867 30945 32708 34744 36720 39217 40930 41104 43003 43894 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4771 4777 4855 4897 4960 4996 5068 5200 5221 5224 5323 5404 5569 5584 9894 9906 10113 10188 10248 10287 10341 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 14913 14919 14949 14994 15066 15186 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 19900 21346 22699 24928 24979 25423 26110 26497 27346 27514 28240 30876 30882 32822 34726 34732 36588 36657 36723 36856 37606 38197 39331 39532 39715 39829 40024 43858 44842 45322 TCL: Reassign waters to push at step: 111700 PRESSURE: 362700 -396.279 -131.906 111.245 83.2115 -136.928 -99.3721 37.1001 30.5384 -369.418 GPRESSURE: 362700 -339.042 -116.273 29.42 181.924 -28.7116 -158.581 -1.61841 133.945 -451.32 PRESSAVG: 362700 56.3016 -137.635 188.185 187.157 -103.705 -161.027 210.28 97.1788 6.90589 GPRESSAVG: 362700 61.5232 -124.122 200.639 188.358 -103.98 -169.66 203.624 109.481 0.129613 ENERGY: 362700 2800.8430 12068.0444 6326.3397 260.7780 -122212.8026 1736.9450 749.3492 0.0000 31037.3086 -67233.1947 302.2367 -67015.2843 -67021.4445 301.4617 -300.8752 -273.0246 459205.2646 -13.4993 -14.1091 PRESSURE: 362750 392.034 214.19 51.7892 46.981 224.148 273.466 -157.48 -154.55 624.949 GPRESSURE: 362750 422.842 226.667 3.95907 -51.5417 255.892 341.647 -269.255 -13.8246 600.681 PRESSAVG: 362750 -76.8936 95.0288 7.45106 122.492 -28.4515 140.958 -132.918 -29.1649 -33.1442 GPRESSAVG: 362750 -80.8908 102.059 8.53796 117.419 -30.5856 148.708 -126.982 -20.462 -32.8981 ENERGY: 362750 2776.3224 12120.4185 6346.0265 239.0382 -122096.4846 1773.9655 733.1678 0.0000 30821.9353 -67285.6105 300.1394 -67066.4310 -67075.7546 300.6336 413.7104 426.4716 459407.1568 -46.1631 -48.1248 TCL: membrane dimensions at step 111800: {16.2472721424 -15.1451450838} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5533 5611 5737 5800 5827 5836 6031 9852 9882 9918 9987 9990 10050 10062 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10608 10671 10740 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15882 16215 18991 19126 19132 19270 19300 19390 19528 19636 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 27439 27976 28291 28984 30702 30834 30867 30945 32708 36642 36720 39217 40930 43003 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4771 4777 4855 4897 4960 4966 4996 5068 5200 5221 5224 5323 5404 5569 5584 5809 9906 10113 10188 10248 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14919 14949 14994 15102 15186 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19717 19744 19771 20659 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32822 34726 34732 36588 36657 36723 36778 36856 37606 38197 39331 39532 39643 39715 39739 39829 40024 43858 44842 TCL: Reassign waters to push at step: 111800 PRESSURE: 362800 309.828 150.243 301.886 -286.803 -0.303701 719.284 225.199 239.319 87.0609 GPRESSURE: 362800 394.67 238.59 223.721 -276.362 -93.4588 667.574 207.869 231.611 134.92 PRESSAVG: 362800 73.2949 113.509 82.6246 -220.482 56.6272 645.738 -48.762 149.056 21.231 GPRESSAVG: 362800 76.3325 93.4171 76.3229 -218.203 47.4872 644.624 -57.4903 150.048 22.5568 ENERGY: 362800 2738.8861 12017.5305 6342.2725 248.1477 -122076.8468 1866.6175 710.8352 0.0000 30936.6130 -67215.9443 301.2561 -67002.4309 -66993.6217 300.5595 132.1951 145.3771 458877.1474 50.3844 48.7922 PRESSURE: 362850 -117.813 -136.745 -254.701 -373.099 -90.7515 90.1 -19.0105 -212.429 394.3 GPRESSURE: 362850 -154.031 -33.5486 -204.637 -295.681 -77.1455 62.0806 40.6966 -306.273 493.694 PRESSAVG: 362850 21.7781 -30.3432 98.9503 -371.611 -31.3646 411.628 162.538 -9.58861 7.20408 GPRESSAVG: 362850 15.3508 -30.2165 95.1597 -380.326 -26.7645 408.281 172.769 -14.0316 6.00575 ENERGY: 362850 2732.3117 12001.7393 6317.1391 260.2745 -122054.4124 1860.2314 715.2577 0.0000 30939.0510 -67228.4077 301.2798 -67013.4320 -67010.2403 300.3447 61.9117 87.5057 459430.7777 -0.7942 -1.8026 TCL: membrane dimensions at step 111900: {16.2290531003 -15.1935989299} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5533 5611 5737 5800 5827 5836 6031 9852 9882 9918 9987 9990 10050 10062 10110 10140 10161 10200 10236 10242 10245 10332 10389 10413 10479 10608 10671 10740 11181 14871 14880 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15882 16221 18991 19018 19126 19270 19390 19528 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27439 27976 28291 28984 30702 30867 30945 32708 36720 39217 40930 43003 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4771 4777 4855 4897 4960 4966 4996 5068 5200 5221 5224 5323 5569 5584 5809 9906 10113 10188 10248 10350 10353 10371 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 14913 14919 14949 14994 15066 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 20659 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32822 34603 34726 34732 36588 36657 36723 36856 37606 38197 39331 39532 39643 39715 39739 39829 43858 44842 TCL: Reassign waters to push at step: 111900 PRESSURE: 362900 -284.263 -313.423 82.5184 -61.8947 -271.61 23.0542 254.047 84.462 -28.2507 GPRESSURE: 362900 -189.272 -335.955 66.9082 -158.436 -302.896 51.3266 263.359 58.0622 -56.328 PRESSAVG: 362900 -47.5599 -218.67 -55.269 -187.126 -93.7341 103.066 139.529 -35.5366 -16.9938 GPRESSAVG: 362900 -45.0831 -213.931 -49.3733 -188.716 -101.129 109.679 133.582 -32.3022 -15.4185 ENERGY: 362900 2836.4787 12047.3397 6339.9394 267.8533 -122217.0736 1951.7564 726.9808 0.0000 31036.2425 -67010.4828 302.2263 -66793.1234 -66796.9519 301.9518 -194.7078 -182.8320 459134.4582 -52.7626 -53.8768 PRESSURE: 362950 157.887 -422.477 -98.3815 69.6225 -382.876 -14.9798 -53.233 244.436 -251.073 GPRESSURE: 362950 171.574 -492.231 -2.27186 102.731 -340.816 -180.509 -233.106 224.618 -235.471 PRESSAVG: 362950 0.664931 -334.317 35.3775 101.107 40.1734 -47.1454 192.325 160.826 50.2028 GPRESSAVG: 362950 3.95112 -338.826 33.1058 101.527 38.6985 -60.1709 197.221 156.019 46.5668 ENERGY: 362950 2835.2895 12089.4504 6309.7563 237.7031 -121963.5904 1794.0798 745.1361 0.0000 30901.5763 -67050.5990 300.9149 -66833.9564 -66833.5780 301.3779 -158.6873 -134.9045 459996.5007 30.3470 29.7388 TCL: membrane dimensions at step 112000: {16.2404318604 -15.1685265031} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5737 5740 5800 5827 5836 6031 9852 9882 9918 9987 9990 10050 10062 10140 10161 10200 10236 10242 10245 10332 10389 10413 10479 10575 10608 10671 10740 11181 14871 14880 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16221 18952 18991 19126 19270 19390 19528 19636 19711 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 28984 30702 30834 30867 30945 32708 36720 39217 40930 43003 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4552 4585 4591 4624 4651 4654 4681 4771 4777 4855 4897 4960 4996 5068 5221 5224 5323 5569 5584 5809 9906 10113 10188 10248 10287 10341 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15102 15186 15282 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 18964 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 20659 21346 22699 24928 24979 25423 25849 26497 27346 27514 28240 30876 30882 30897 32822 34603 34726 34732 36588 36657 36723 36856 37606 38197 39331 39643 39715 39829 43858 44842 TCL: Reassign waters to push at step: 112000 WRITING COORDINATES TO DCD FILE AT STEP 363000 WRITING COORDINATES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 363000 321.2 48.2652 -69.2396 218.537 -114.523 234.061 -325.339 -62.7977 204.207 GPRESSURE: 363000 269.109 88.47 -150.227 264.757 -134.304 341.19 -374.534 -96.8533 313.141 PRESSAVG: 363000 -15.7896 -159.388 -58.7941 216.36 85.0665 130.122 -230.648 95.2368 31.8453 GPRESSAVG: 363000 -15.777 -156.815 -64.0853 218.259 92.8337 131.597 -230.266 99.19 30.2218 TIMING: 363000 CPU: 3151.7, 0.0280579/step Wall: 3151.7, 0.0280579/step, 1.08335 hours remaining, 88080 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 363000 2743.3672 12028.1235 6360.2076 251.5276 -122130.4325 1843.4726 709.9598 0.0000 31060.9170 -67132.8572 302.4666 -66918.9607 -66910.8876 301.7577 136.9614 149.3152 458984.9164 33.7074 35.7595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 363000 PRESSURE: 363050 -315.788 187.671 -481.5 -155.125 -84.5879 783.618 -707.408 448.9 -636.888 GPRESSURE: 363050 -197.179 162.695 -460.294 -196.133 -151.97 739.852 -562.942 311.096 -641.475 PRESSAVG: 363050 44.4299 32.2641 -16.3522 -50.6002 -1.40223 599.368 -238.053 187.499 -52.9698 GPRESSAVG: 363050 38.227 30.5629 -10.2918 -46.7319 3.72745 610.879 -235.41 177.547 -51.161 ENERGY: 363050 2796.1418 12116.9638 6345.6838 249.8475 -121739.4256 1681.1551 735.9412 0.0000 30762.2236 -67051.4689 299.5579 -66837.0590 -66834.7622 301.2297 -345.7546 -330.2081 459365.3342 -3.3140 -3.0689 TCL: membrane dimensions at step 112100: {16.2529092987 -15.1816452249} TCL: Waters to push Up: 4435 4453 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5533 5611 5737 5740 5800 5827 5836 9852 9882 9918 9987 9990 10050 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10740 11181 14871 14880 14928 14982 15042 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 18952 19126 19132 19270 19390 19528 19636 19711 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 26311 27397 27976 28291 28984 30702 30834 30867 30945 36720 39217 40930 41104 43003 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4585 4591 4624 4651 4654 4681 4771 4777 4855 4897 4960 4996 5068 5200 5221 5224 5323 5569 5584 5809 9855 9894 9906 10113 10188 10248 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15102 15186 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 18964 19000 19030 19060 19090 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 20659 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32822 32855 34603 34726 34732 36588 36657 36723 36856 37606 38197 39331 39643 39715 39829 43858 44842 TCL: Reassign waters to push at step: 112100 PRESSURE: 363100 26.1133 690.122 371.206 173.773 110.554 -74.3161 218.211 -261.95 -534.023 GPRESSURE: 363100 56.4213 697.444 182.272 62.5842 211.903 -114.89 170.563 -202.73 -607.461 PRESSAVG: 363100 13.502 400.344 10.7104 -58.6642 21.6386 156.954 -192.234 -97.0864 -29.6537 GPRESSAVG: 363100 14.3309 389.025 0.711113 -56.4166 16.7231 144.037 -194.96 -101.325 -28.6332 ENERGY: 363100 2764.8603 11932.5302 6357.8035 251.2254 -121916.3175 1763.0964 709.8949 0.0000 31127.8358 -67009.0710 303.1182 -66793.5695 -66794.6684 301.4634 -132.4520 -113.0453 459074.3932 1.8289 0.8069 PRESSURE: 363150 104.665 255.458 174.04 -104.236 -531.766 -111.707 223.601 201.649 -388.17 GPRESSURE: 363150 64.3096 226.54 228.85 -69.8799 -561.547 55.6579 362.054 89.3985 -202.502 PRESSAVG: 363150 -4.54103 364.653 211.715 -120.956 -3.06307 -186.105 152.451 -112.548 -33.072 GPRESSAVG: 363150 -3.11311 378.129 228.145 -127.607 -10.1488 -184.755 149.519 -104.293 -30.9579 ENERGY: 363150 2804.4373 12005.0720 6347.3519 253.1128 -121690.3720 1711.2704 726.0782 0.0000 30844.3880 -66998.6614 300.3580 -66782.0501 -66788.7754 302.1768 -271.7570 -233.2463 459363.4034 -13.5587 -14.7399 TCL: membrane dimensions at step 112200: {16.2773501112 -15.2025879408} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5422 5533 5611 5713 5737 5740 5800 5827 5836 5926 9852 9882 9918 9987 9990 10050 10062 10140 10161 10200 10236 10242 10245 10332 10413 10431 10479 10575 10608 10671 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16053 18952 18991 19126 19132 19270 19390 19528 19636 19975 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 26311 27397 27439 27976 28291 28984 30702 30834 30867 30945 32708 36669 36720 39217 40930 41104 43003 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4996 5068 5221 5224 5323 5569 5584 5809 9906 10113 10188 10248 10287 10341 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 18964 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19678 19717 19744 19771 20659 21346 22699 24928 24979 25423 26110 26497 27346 27514 28240 28519 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 37606 38197 39331 39532 39643 39715 39829 40024 43858 44842 TCL: Reassign waters to push at step: 112200 PRESSURE: 363200 830.026 -59.1071 94.2857 16.129 306.679 -276.451 432.021 126.846 110.778 GPRESSURE: 363200 862.783 -92.4167 -70.4474 31.0109 354.291 -236.684 305.141 163.778 150.716 PRESSAVG: 363200 -15.2124 68.3941 37.2873 -66.1141 -54.1623 -208.037 258.854 161.007 -39.302 GPRESSAVG: 363200 -20.9856 63.4747 31.7032 -59.5053 -52.6771 -205.641 248.75 160.998 -35.3471 ENERGY: 363200 2840.0073 11894.1388 6391.4926 251.8972 -121889.2713 1711.2777 733.8843 0.0000 31164.4125 -66902.1609 303.4744 -66689.8602 -66681.6038 301.2670 415.8277 455.9301 458498.7687 -36.2256 -36.3366 PRESSURE: 363250 -88.8691 169.442 -321.249 605.425 -379.822 -151.326 -48.327 -39.2896 -1167.9 GPRESSURE: 363250 -63.6331 66.0042 -220.87 632.343 -503.082 -115.66 -14.6408 -11.6351 -984.255 PRESSAVG: 363250 21.6729 -240.421 -19.2292 24.7137 112.938 -124.969 342.209 257.735 -46.7772 GPRESSAVG: 363250 26.6431 -245.966 -34.0673 27.7378 114.362 -120.889 345.789 267.091 -57.7969 ENERGY: 363250 2791.4280 12039.8079 6371.7289 250.5207 -121993.6841 1784.1710 743.7671 0.0000 31089.6850 -66922.5754 302.7467 -66705.8064 -66712.7204 302.1091 -545.5294 -516.9900 458296.0060 29.2780 27.7359 TCL: membrane dimensions at step 112300: {16.3006657005 -15.21745752} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5533 5611 5737 5740 5800 5827 5836 5926 9852 9882 9918 9987 9990 10050 10062 10140 10161 10200 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16053 16086 18952 18991 19126 19132 19270 19390 19396 19528 19636 19711 19975 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27976 28291 28981 28984 30702 30834 30867 30945 36642 36669 36720 39217 40930 41104 43003 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4585 4603 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4966 4996 5068 5200 5221 5224 5323 5569 5584 5809 9855 9894 9906 10113 10188 10248 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10920 10977 14913 14949 14994 15066 15186 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15756 15825 15909 15984 16068 16074 16077 16083 18964 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 20659 21346 22699 24928 24979 25423 26110 26497 27346 27514 28240 28519 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36856 37606 38197 39331 39643 39715 39829 40024 43858 44842 45253 45322 TCL: Reassign waters to push at step: 112300 PRESSURE: 363300 188.41 198.682 34.3889 482.489 290.494 224.258 -194.682 -39.8859 -73.4203 GPRESSURE: 363300 287.585 232.77 68.0759 445.38 208.022 233.407 -187.767 -159.688 49.9397 PRESSAVG: 363300 95.2082 -123.753 17.5368 278.232 37.3426 16.7445 69.5592 -145.009 -18.7285 GPRESSAVG: 363300 90.8882 -127.309 26.7148 285.703 35.7439 8.20211 63.0292 -150.97 -12.4928 ENERGY: 363300 2744.4271 12082.1420 6340.0076 255.3844 -121641.2031 1679.9275 749.0183 0.0000 30854.7377 -66935.5585 300.4588 -66720.6467 -66719.6826 302.5103 135.1613 181.8490 457640.6791 37.9407 38.0464 PRESSURE: 363350 -185.423 -281.988 60.566 -305.792 275.174 306.929 -328.629 17.4665 -133.472 GPRESSURE: 363350 -187.497 -120.262 62.4474 -278.047 333.27 366.383 -243.26 -51.6642 -97.5631 PRESSAVG: 363350 -4.86406 -188.998 -70.8307 -92.0022 -80.808 102.491 -463.466 -164.293 -10.2811 GPRESSAVG: 363350 -9.6596 -177.858 -73.4179 -99.8194 -84.9648 117.539 -451.7 -161.692 -4.15657 ENERGY: 363350 2839.9695 11969.6853 6314.2236 253.2849 -121674.8587 1740.0452 758.9141 0.0000 30892.4262 -66906.3099 300.8258 -66688.0902 -66699.6096 301.5229 -14.5737 16.0699 458031.6968 -31.9844 -32.9270 LDB: TIME 3171.82 LOAD: AVG 2.60345 MAX 2.72751 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691738 LDB: TIME 3171.82 LOAD: AVG 2.60345 MAX 2.65155 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.691738 TCL: membrane dimensions at step 112400: {16.3384423466 -15.2517634752} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5533 5611 5713 5737 5740 5800 5827 5836 5926 6031 9852 9882 9918 9987 9990 10062 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10740 10797 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16053 16086 18952 18991 19126 19132 19270 19390 19528 19636 19711 19975 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 27397 28984 30702 30834 30867 30945 32708 36642 36669 36720 39217 40930 41104 43003 44644 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4585 4591 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4996 5068 5113 5221 5224 5323 5569 5584 5809 9906 9939 10113 10188 10248 10350 10353 10371 10383 10455 10461 10560 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15066 15186 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19000 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 19861 20659 21346 22699 24928 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 36856 37606 38197 39331 39643 39715 39829 40024 43858 44842 45322 TCL: Reassign waters to push at step: 112400 PRESSURE: 363400 473.764 215.419 113.793 81.9835 -148.703 8.17129 100.496 24.289 239.739 GPRESSURE: 363400 574.072 102.08 158.073 114.979 -269.408 48.6241 7.99753 -6.31293 327.24 PRESSAVG: 363400 30.4171 71.0678 193.332 -4.99318 1.81591 103.685 -21.7488 -44.6664 9.8002 GPRESSAVG: 363400 31.0577 66.7323 192.846 -4.96861 4.85237 101.228 -23.998 -40.652 9.3959 ENERGY: 363400 2735.7088 12053.5078 6340.6683 248.5175 -121898.9967 1796.4693 728.3076 0.0000 30926.4664 -67069.3510 301.1573 -66852.9116 -66857.7827 301.8023 188.2667 210.6349 457984.5728 14.0111 15.1020 PRESSURE: 363450 355.274 -76.0936 -75.7654 -25.2598 78.7977 130.197 87.2278 148.063 490.306 GPRESSURE: 363450 402.652 -85.9002 6.00534 -82.1563 81.5491 153.171 104.412 -20.4086 497.852 PRESSAVG: 363450 -8.52344 -6.21092 -37.6137 -89.0799 68.79 57.361 62.7071 107.093 66.2226 GPRESSAVG: 363450 -3.89027 -13.0754 -29.9893 -92.184 61.8561 49.2842 49.8468 100.385 69.7409 ENERGY: 363450 2693.1360 11950.4180 6305.4253 255.2551 -121683.4355 1652.8141 753.6201 0.0000 30838.4573 -67234.3097 300.3003 -67020.3200 -67016.2978 300.5568 308.1259 327.3508 458010.7727 42.1631 42.5689 TCL: membrane dimensions at step 112500: {16.3001461732 -15.3033655706} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5422 5533 5611 5713 5740 5800 5827 5836 5926 9852 9882 9918 9990 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10479 10575 10608 10671 10740 10797 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16086 18952 18991 19126 19270 19300 19390 19528 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 27397 27439 28291 28984 30702 30834 30867 30945 32708 36642 36669 36720 39217 40930 41104 43003 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4522 4576 4585 4591 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4996 5068 5113 5221 5224 5323 5569 5584 5809 9855 9906 10113 10188 10248 10287 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10920 10977 14913 14949 14994 15066 15102 15186 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 19861 21346 22699 24928 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 36856 37606 38197 39331 39643 39715 39829 40024 43858 44842 45322 TCL: Reassign waters to push at step: 112500 PRESSURE: 363500 -909.395 -79.5408 -215.222 218.56 -192.181 88.2885 -258.051 130.205 -118.014 GPRESSURE: 363500 -885.688 -107.611 -265.683 238.927 -169.934 72.7938 -271.526 216.16 -111.871 PRESSAVG: 363500 76.2867 -54.7396 -106.382 156.826 -21.2735 64.6683 -29.0046 68.4745 -82.4931 GPRESSAVG: 363500 67.9789 -46.4816 -112.915 163.948 -12.7153 74.27 -21.6535 64.915 -85.8981 TIMING: 363500 CPU: 3165.72, 0.0280514/step Wall: 3165.72, 0.0280514/step, 1.0792 hours remaining, 87799 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 363500 2745.2238 12153.9281 6406.9266 267.6376 -121680.1422 1458.1198 763.3246 0.0000 30733.5724 -67151.4094 299.2789 -66938.3268 -66933.6034 300.4958 -406.5299 -389.1644 459297.1683 -9.1600 -10.2115 PRESSURE: 363550 824.152 191.762 -260.03 206.408 475.418 -68.1024 -228.873 -158.013 13.484 GPRESSURE: 363550 734.928 196.217 -208.261 41.0473 554.59 57.6887 -242.418 -130.079 91.0535 PRESSAVG: 363550 -97.7752 94.4986 -185.716 224.043 42.5156 31.6862 -221.592 -9.96841 -94.053 GPRESSAVG: 363550 -87.493 82.6101 -185.414 221.836 39.1679 22.2062 -227.923 6.48625 -96.6246 ENERGY: 363550 2761.6506 11940.3019 6312.0836 260.3210 -122109.8590 1838.1866 723.1189 0.0000 31112.2898 -67161.9065 302.9668 -66948.3424 -66945.2224 300.9517 437.6847 460.1906 458030.1629 -49.7709 -48.3166 TCL: membrane dimensions at step 112600: {16.2680444349 -15.3054807881} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5422 5533 5611 5713 5737 5740 5800 5827 5836 9852 9882 9918 9987 9990 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10413 10479 10575 10608 10671 10779 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15882 18952 18991 19126 19132 19270 19300 19390 19528 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 27397 27439 28291 28984 30702 30867 30945 32708 36642 36669 36720 39217 40930 43003 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4771 4777 4855 4897 4960 4996 5068 5113 5221 5224 5323 5569 5584 5809 9855 9906 10113 10188 10248 10287 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 19861 21346 22699 24403 24928 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 36856 37606 38197 39331 39643 39715 39829 40024 43858 44842 45322 TCL: Reassign waters to push at step: 112600 PRESSURE: 363600 -20.021 201.064 -67.8246 3.11786 -306.386 42.3259 -156.648 -188.233 34.9499 GPRESSURE: 363600 -18.4376 225.414 -71.1648 30.6575 -231.385 175.239 -145.324 -292.341 52.8209 PRESSAVG: 363600 41.2743 130.47 -178.828 51.8718 -17.1908 149.822 -176.775 7.0996 -16.264 GPRESSAVG: 363600 34.7752 134.326 -172.794 59.2086 -19.1655 153.747 -173.025 -4.35062 -3.7559 ENERGY: 363600 2742.0751 12014.1729 6390.6747 243.4503 -121843.8519 1759.8570 731.4424 0.0000 30830.6203 -67131.5593 300.2240 -66917.3583 -66913.9427 301.2616 -97.1524 -65.6674 459239.2194 2.6065 3.9512 PRESSURE: 363650 -387.39 85.9279 -21.2791 -8.49811 -53.8747 102.496 -93.6449 -173.684 -174.59 GPRESSURE: 363650 -429.003 82.7467 33.4201 -36.1364 -38.8323 71.4028 -171.028 -302.766 -126.583 PRESSAVG: 363650 -17.7569 265.162 -24.1891 123.619 -40.5588 156.776 -130.331 -160.147 96.2997 GPRESSAVG: 363650 -14.3593 283.975 -28.5828 111.2 -39.2743 154.484 -141.848 -160.146 89.7388 ENERGY: 363650 2756.6297 11940.6928 6376.5778 267.7349 -121966.6284 1831.2037 726.8824 0.0000 30752.9841 -67313.9230 299.4680 -67097.3727 -67103.5315 300.1642 -205.2848 -198.1394 459029.8082 12.6614 12.0351 TCL: membrane dimensions at step 112700: {16.2125432868 -15.2168964541} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5533 5611 5713 5800 5827 5836 5926 6031 9852 9882 9918 9987 9990 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10275 10332 10389 10413 10479 10575 10608 10671 14871 14880 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15882 18952 18991 19126 19132 19270 19390 19528 19636 20071 20485 20545 20818 23452 23800 25804 25852 26260 26311 27397 27439 28291 28981 28984 30702 30867 30945 32708 36642 36669 36720 39217 40930 43003 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4966 4996 5068 5113 5221 5224 5323 5569 5584 9855 9906 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 19000 19021 19030 19060 19123 19147 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19861 20659 21346 22699 24403 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 36856 37606 38197 39331 39715 39829 40024 43387 43858 44842 TCL: Reassign waters to push at step: 112700 PRESSURE: 363700 1027.65 124.4 -185.853 159.993 -172.003 224.787 -118.103 382.652 267.52 GPRESSURE: 363700 862.463 120.638 -113.772 113.28 13.7635 203.379 8.67197 222.486 345.483 PRESSAVG: 363700 81.6349 37.0016 118.436 4.69857 53.6616 102.972 74.2476 -2.41559 1.34115 GPRESSAVG: 363700 72.059 35.0038 118.865 1.58913 62.9711 107.614 72.8585 5.30118 0.582661 ENERGY: 363700 2755.1367 11967.2273 6289.1644 255.6461 -122090.4718 1766.4285 719.5704 0.0000 30900.8033 -67436.4951 300.9074 -67221.1784 -67222.8108 300.4077 374.3891 407.2367 457859.4088 45.5459 45.2042 PRESSURE: 363750 -41.3134 -100.857 356.267 -213.134 -446.877 64.8016 407.226 513.239 121.331 GPRESSURE: 363750 27.1888 -67.2002 313.82 -140.942 -393.233 2.26597 298.254 486.556 86.6866 PRESSAVG: 363750 4.27771 -33.1387 7.64053 -93.019 25.4848 -43.4449 86.2023 265.033 -41.6339 GPRESSAVG: 363750 8.11548 -38.5831 15.783 -99.5502 24.4496 -48.2464 97.9749 252.44 -37.0416 ENERGY: 363750 2833.7627 12006.5011 6319.9397 253.8364 -122012.7655 1771.5191 724.1431 0.0000 30760.3208 -67342.7426 299.5394 -67125.3526 -67136.7134 299.8286 -122.2863 -93.1192 458640.7560 -3.9571 -1.4922 TCL: membrane dimensions at step 112800: {16.1791609171 -15.1913983812} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5422 5533 5611 5713 5740 5800 5827 5836 5926 6031 9852 9882 9918 9990 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10797 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15882 16053 18952 18991 19126 19132 19270 19390 19528 19636 20071 20485 20545 20818 23452 23800 25804 25852 26260 27397 27439 28291 28981 28984 30702 30867 30945 32708 36642 36720 39217 40930 43003 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4741 4771 4777 4855 4897 4960 4966 4996 5068 5113 5221 5224 5323 5569 5584 5809 9855 9906 9939 10113 10188 10248 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15066 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19861 21346 22699 24928 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36778 36856 37606 38197 39331 39643 39715 39829 40024 43858 44842 TCL: Reassign waters to push at step: 112800 PRESSURE: 363800 -126.717 93.147 154.313 191.416 -235.712 -251.421 179.637 128.318 -767.499 GPRESSURE: 363800 -42.1145 126.853 52.9883 212.262 -254.567 -163.981 174.853 -25.3762 -733.26 PRESSAVG: 363800 -9.61868 83.8856 161.527 75.995 -71.3622 -196.73 187.974 255.627 10.7017 GPRESSAVG: 363800 2.65145 77.2699 153.095 89.6071 -74.3307 -190.105 182.553 269.054 11.0471 ENERGY: 363800 2818.3233 11945.0541 6352.5094 264.6307 -121912.4652 1600.9674 722.9787 0.0000 30767.2771 -67440.7245 299.6071 -67232.6983 -67208.3828 299.5867 -376.6427 -343.3138 458928.4924 -23.4264 -20.2107 PRESSURE: 363850 115.114 -9.18947 -38.3706 123.025 -116.235 362.135 -190.446 12.0058 -344.718 GPRESSURE: 363850 98.8397 122.765 -18.2946 -8.60736 -73.7786 275.127 -89.0059 97.1136 -316.081 PRESSAVG: 363850 -68.3964 30.834 40.6994 188.084 -43.7815 -66.809 -53.9263 -28.2534 -41.26 GPRESSAVG: 363850 -69.8989 27.6156 50.2693 185.667 -39.7622 -70.7254 -56.0231 -27.4891 -40.3667 ENERGY: 363850 2759.5444 11949.4401 6340.1833 252.3784 -121903.1415 1713.4064 722.8153 0.0000 30817.5898 -67347.7838 300.0971 -67137.0401 -67126.1122 299.7496 -115.2796 -97.0066 458374.9298 -51.1460 -50.0093 TCL: membrane dimensions at step 112900: {16.2046409885 -15.2015583034} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5422 5533 5611 5713 5740 5800 5827 5836 5926 9852 9882 9918 9990 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15882 16053 18952 18991 19126 19132 19270 19390 19528 19636 20071 20485 20545 20818 23452 23800 25804 25852 26260 26311 27397 27439 28291 28981 28984 30702 30834 30867 30945 32708 36642 36720 39217 40930 43003 44644 45778 46585 46669 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4960 4966 4996 5068 5113 5221 5224 5323 5569 5584 5809 9855 9906 9939 10113 10188 10248 10287 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10920 10977 11004 14913 14949 14994 15066 15102 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19861 21346 22699 24928 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 37606 38197 39331 39643 39715 39829 40024 43387 43858 44842 TCL: Reassign waters to push at step: 112900 PRESSURE: 363900 129.805 34.0981 89.7074 -235.715 87.3145 1.56389 -67.6676 -469.502 -860.52 GPRESSURE: 363900 278.004 117.956 117.115 -119.458 64.1759 -52.4344 -121.983 -646.614 -907.397 PRESSAVG: 363900 43.2367 96.2556 66.1835 0.764312 -6.28464 73.7127 -88.2505 -421.505 -62.845 GPRESSAVG: 363900 44.2045 95.1243 66.8616 10.7174 0.379267 77.5472 -86.2612 -416.975 -69.5244 ENERGY: 363900 2784.0059 12093.9459 6377.5586 246.6904 -122068.4136 1857.1493 713.6929 0.0000 30810.1814 -67185.1892 300.0249 -66973.6428 -66963.7079 300.6239 -214.4667 -188.4056 458227.6278 -8.6310 -8.3136 PRESSURE: 363950 -98.5705 -113.091 -48.3123 -105.705 450.264 -8.86017 3.10436 47.5191 438.676 GPRESSURE: 363950 60.9257 -117.517 -122.015 -100.835 380.793 -112.652 -99.768 234.489 411.473 PRESSAVG: 363950 -87.6622 198.268 132.835 9.48036 92.3358 88.3195 68.8052 -76.8277 -40.2417 GPRESSAVG: 363950 -87.5082 206.78 123 -3.56872 91.8362 91.9002 65.8241 -79.3581 -33.4556 ENERGY: 363950 2784.5760 12038.4778 6351.9577 269.9558 -122091.6109 1816.9448 726.3505 0.0000 30851.0302 -67252.3180 300.4227 -67036.8826 -67038.1506 301.5765 263.4565 284.3972 457650.4261 -11.8560 -9.7092 TCL: membrane dimensions at step 113000: {16.2314707059 -15.2072968882} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5533 5611 5713 5800 5827 5836 5926 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10479 10608 10671 10797 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15882 16053 18952 18979 19126 19132 19270 19390 19396 19636 19711 20071 20485 20545 20818 23452 23800 25804 25852 25921 26260 26311 27397 27439 27976 28981 30702 30867 30945 32708 36642 36669 36720 39217 40930 43003 44644 45778 46585 46669 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4741 4771 4777 4855 4960 4966 4996 5068 5113 5221 5224 5323 5569 5584 9855 9906 9939 10113 10188 10248 10287 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 18964 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 19861 20659 21346 22699 24403 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36778 36856 37606 38197 39331 39643 39715 39739 39829 40024 43858 44842 45322 TCL: Reassign waters to push at step: 113000 PRESSURE: 364000 54.8055 -20.4245 -265.446 494.02 -110.617 519.826 132.959 614.632 -75.943 GPRESSURE: 364000 151.439 6.95063 -307.618 521.782 -152.084 422.562 99.2865 672.035 -27.8507 PRESSAVG: 364000 14.8492 45.1201 -152.159 363.111 -4.89452 167.924 88.4839 245.88 -48.3308 GPRESSAVG: 364000 16.3341 42.9027 -147.09 366.06 -13.2766 168.589 93.4712 248.612 -47.8647 TIMING: 364000 CPU: 3179.68, 0.0279201/step Wall: 3179.68, 0.0279201/step, 1.07027 hours remaining, 87959 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 364000 2718.6913 11946.8180 6384.6490 256.2595 -121738.9489 1634.5044 721.4229 0.0000 30959.0135 -67117.5903 301.4742 -66901.2631 -66905.6286 301.8597 -43.9180 -9.4987 458297.3799 -12.7920 -14.9357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 364000 WRITING COORDINATES TO DCD FILE AT STEP 364000 WRITING COORDINATES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 364050 147.587 -131.851 -172.514 181.242 122.9 341.818 411.529 371.938 422.232 GPRESSURE: 364050 147.693 -97.7147 -270.538 94.487 249.104 434.24 337.375 277.263 361.64 PRESSAVG: 364050 90.554 -89.4127 -410.834 355.242 -87.4804 254.173 111.379 314.304 -18.9104 GPRESSAVG: 364050 88.4109 -92.2404 -412.066 351.141 -84.6157 259.949 105.417 311.605 -18.3613 ENERGY: 364050 2725.3329 12113.2820 6376.2064 263.7329 -121715.2325 1456.3222 736.8064 0.0000 30947.6597 -67095.8900 301.3637 -66879.5906 -66884.4690 301.5133 230.9061 252.8124 458204.8695 -5.2789 -4.8554 TCL: membrane dimensions at step 113100: {16.2310892607 -15.190523059} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5533 5611 5713 5740 5800 5827 5836 5926 6031 9852 9882 9918 9987 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15882 16053 18952 19126 19132 19270 19390 19528 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 27439 27976 28981 28984 30702 30867 30945 32708 36642 36669 36720 39217 40930 41104 43003 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4741 4771 4777 4855 4960 4966 4996 5068 5221 5224 5323 5569 5584 9855 9906 10113 10188 10248 10287 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 18964 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19771 19861 21346 22699 24928 24979 25423 26110 26497 27346 27514 28240 28519 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36778 36856 37606 38197 39331 39715 39739 39829 40024 43387 43858 44842 45253 TCL: Reassign waters to push at step: 113100 PRESSURE: 364100 337.309 322.609 -418.154 53.9908 339.725 -104.504 -124.219 -35.7466 25.8211 GPRESSURE: 364100 199.311 286.862 -421.102 34.0654 308.034 -191.368 -306.246 -15.6596 245.572 PRESSAVG: 364100 42.7411 65.5149 -363.61 86.2748 99.9749 -25.2878 70.6884 31.4 166.988 GPRESSAVG: 364100 42.7304 58.0056 -368.882 96.0142 94.1446 -33.5644 70.8477 30.2054 166.78 ENERGY: 364100 2771.2230 12028.3308 6361.4297 256.2883 -122037.3229 1892.0249 726.0631 0.0000 30975.7523 -67026.2108 301.6372 -66814.0736 -66801.3688 301.6241 234.2850 250.9722 457976.5368 103.2347 101.2183 PRESSURE: 364150 -76.0062 131.444 -509.406 -132.276 429.235 -117.892 -502.484 -18.3582 241.704 GPRESSURE: 364150 44.6668 153.869 -513.279 -120.198 508.368 -92.792 -316.589 71.983 101.795 PRESSAVG: 364150 5.51136 269.358 -341.869 -23.7481 -87.7371 -209.235 -237.082 -142.061 25.3769 GPRESSAVG: 364150 2.69387 279.144 -346.427 -36.0598 -87.7011 -203.116 -226.572 -139.205 26.5444 ENERGY: 364150 2693.6752 11920.1989 6325.2993 244.7387 -121813.7660 1803.9160 747.3821 0.0000 30948.2806 -67130.2751 301.3697 -66916.0402 -66910.5876 300.9357 198.3109 218.2765 458589.4254 -18.9496 -19.4876 TCL: membrane dimensions at step 113200: {16.2167219612 -15.2284199212} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5611 5713 5740 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10608 10671 10797 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 16053 16215 18952 18991 19126 19132 19135 19270 19390 19528 19636 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 28291 28981 28984 30834 30867 30945 32708 36642 36669 36720 39217 40930 43003 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4585 4624 4651 4654 4681 4729 4741 4771 4777 4855 4897 4960 4966 4996 5068 5221 5224 5323 5569 5584 5809 9855 9906 10113 10188 10248 10287 10350 10353 10371 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15066 15102 15282 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 18964 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19678 19717 19744 19771 19861 21346 22699 24928 24979 25423 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36856 37606 38197 39331 39715 39829 40024 43387 43858 44842 TCL: Reassign waters to push at step: 113200 PRESSURE: 364200 -128.066 149.796 458.8 122.309 -255.719 96.3475 375.398 258.505 82.3186 GPRESSURE: 364200 -172.148 102.135 284.346 27.4274 -122.751 130.371 479.922 120.162 123.445 PRESSAVG: 364200 78.2942 147.254 49.1626 21.8568 30.1574 -212.205 24.6061 -52.8695 38.3646 GPRESSAVG: 364200 79.7657 147.128 54.0034 27.6927 37.8161 -215.191 14.3714 -46.8508 33.7859 ENERGY: 364200 2754.1811 12084.5634 6369.3471 254.6865 -122079.7641 1797.8553 738.2427 0.0000 30792.0799 -67288.8081 299.8487 -67075.2571 -67068.2533 300.8595 -100.4888 -57.1513 458378.7783 48.9388 50.4559 PRESSURE: 364250 -581.341 25.1546 309.056 5.56031 108.445 380.128 213.309 145.64 -134.551 GPRESSURE: 364250 -501.289 -2.65859 270.702 -60.6226 55.7096 306.133 240.621 215.073 -65.5119 PRESSAVG: 364250 21.2955 -67.8739 366.882 -72.9165 -51.805 66.3708 218.103 27.4312 21.1926 GPRESSAVG: 364250 21.7259 -72.4695 361.76 -69.718 -47.0399 60.3803 214.492 21.2601 26.1327 ENERGY: 364250 2782.2170 12035.7428 6295.5479 242.0969 -122217.6413 1804.1206 742.8811 0.0000 31008.6935 -67306.3416 301.9580 -67087.2701 -67100.6528 300.7781 -202.4826 -170.3639 458207.8904 -3.1057 0.2729 TCL: membrane dimensions at step 113300: {16.2178956402 -15.301250974} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5740 5800 5827 5836 6031 9852 9882 9918 9987 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10575 10608 10671 10797 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15882 16053 18952 18991 19126 19132 19270 19390 19528 19636 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 27976 28981 28984 30702 30867 30945 32708 36669 36720 39217 40930 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4585 4624 4651 4654 4681 4729 4741 4771 4777 4855 4897 4939 4966 4996 5068 5221 5224 5323 5569 5584 5809 9855 9906 10113 10188 10248 10287 10350 10353 10371 10383 10455 10461 10560 10584 10590 10617 10698 10818 10821 10977 11004 14913 14949 14994 15066 15102 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15909 15984 16032 16068 16074 16077 18964 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19717 19744 19861 21346 22699 24928 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36778 36856 37195 37606 38197 39331 39643 39715 39829 40024 43387 43858 44842 TCL: Reassign waters to push at step: 113300 PRESSURE: 364300 -84.3017 -131.382 -44.8097 -252.436 -6.12978 367.596 48.4768 86.5322 -150.884 GPRESSURE: 364300 43.9153 1.77392 73.5182 -326.662 -12.7394 356.433 42.9535 102.658 -116.836 PRESSAVG: 364300 -126.108 -22.405 131.857 -109.181 49.2379 410.759 152.279 111.345 -34.7024 GPRESSAVG: 364300 -119.295 -12.179 135.839 -115.331 42.3844 409.876 159.679 119.628 -35.5374 ENERGY: 364300 2792.6512 11945.9809 6365.3116 242.5506 -122007.0931 1635.1641 737.2232 0.0000 31019.1500 -67269.0614 302.0598 -67054.8004 -67053.0036 300.8334 -80.4386 -28.5534 458149.1254 -37.1907 -37.4825 PRESSURE: 364350 143.819 184.9 85.2947 127.494 -222.465 -102.539 84.2043 -104.884 127.686 GPRESSURE: 364350 147.363 -35.8369 51.5445 -64.1829 -148.46 52.1891 64.9799 -214.812 126.681 PRESSAVG: 364350 -40.5243 37.4384 150.293 -44.4347 -38.6953 259.211 228.812 152.163 -80.8311 GPRESSAVG: 364350 -44.9845 21.6028 154.939 -39.7484 -33.4034 264.805 224.463 149.335 -75.7851 ENERGY: 364350 2725.8284 11941.9122 6349.9611 245.5336 -122057.6486 1757.1018 718.3565 0.0000 31086.3616 -67232.5932 302.7143 -67017.6243 -67017.9590 301.4650 16.3467 41.8612 458900.0693 -53.3503 -51.3910 TCL: membrane dimensions at step 113400: {16.2194304819 -15.3462156236} TCL: Waters to push Up: 4435 4453 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5533 5611 5713 5740 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10275 10332 10389 10413 10479 10575 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15882 16053 16086 16215 18952 18991 19126 19132 19270 19390 19396 19528 19636 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 27976 28291 28981 28984 30702 30867 30945 32708 36669 36720 39217 40930 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4729 4741 4771 4777 4855 4897 4939 4966 4996 5068 5200 5221 5224 5323 5569 5584 5809 9855 9894 9906 9939 10113 10188 10287 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15066 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15909 15984 16068 16074 16077 16083 18964 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19744 19861 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 28519 30876 30882 32765 32822 34603 34732 36588 36657 36723 36856 37195 37606 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 TCL: Reassign waters to push at step: 113400 PRESSURE: 364400 -200.108 -145.251 -152.715 -19.9272 -400.685 -371.27 -108.718 -324.139 -96.0188 GPRESSURE: 364400 -216.592 42.1464 -99.4517 56.364 -408.66 -502.864 -120.774 -182.572 -9.30993 PRESSAVG: 364400 -32.7748 -11.2423 -57.2122 10.2812 26.99 -94.1355 -50.8075 -107.034 -20.0467 GPRESSAVG: 364400 -31.9803 1.59226 -59.0982 14.4537 20.0072 -91.5205 -57.1464 -116.643 -14.428 ENERGY: 364400 2761.7604 12126.7492 6355.6430 270.1869 -122144.5190 1820.2701 727.7219 0.0000 30930.9838 -67151.2037 301.2013 -66934.2975 -66943.0837 301.6567 -232.2707 -211.5208 459153.8189 -8.6105 -8.8004 PRESSURE: 364450 407.671 -57.6788 252.716 -15.9981 -75.9369 -484.131 119.625 -481.288 326.545 GPRESSURE: 364450 378.823 -127.323 273.62 -25.742 -36.0277 -425.736 132.408 -609.055 312.587 PRESSAVG: 364450 -42.1738 -88.0568 -68.1701 9.85071 -19.6368 -393.875 -99.4555 -356.497 104.921 GPRESSAVG: 364450 -44.8287 -98.8292 -65.5719 14.4072 -15.8598 -402.652 -93.3662 -356.623 103.079 ENERGY: 364450 2739.0489 12063.4922 6371.0282 255.2916 -121947.9659 1680.0202 722.7733 0.0000 30929.9297 -67186.3818 301.1910 -66974.1667 -66959.9785 301.3545 219.4263 218.4607 458627.0823 14.3702 14.1303 TCL: membrane dimensions at step 113500: {16.1779909878 -15.3272397926} TCL: Waters to push Up: 4435 4453 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5533 5611 5713 5740 5800 5827 5836 6031 9852 9882 9918 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10797 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 16053 16215 18952 18991 19126 19132 19270 19390 19525 19528 19636 19711 20071 20485 20545 20818 23452 23800 25804 25852 26311 27397 28291 28981 28984 30702 30867 30945 32708 36642 36720 39217 40930 43003 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4585 4624 4651 4654 4681 4729 4741 4771 4777 4855 4939 4960 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9906 9939 10113 10188 10287 10350 10353 10383 10455 10461 10560 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15288 15357 15396 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16077 18964 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19744 19861 20659 21346 22699 24928 24979 25423 26110 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36856 38197 39331 39643 39715 39829 40024 43387 43858 44842 45253 TCL: Reassign waters to push at step: 113500 PRESSURE: 364500 -378.18 -85.0413 806.948 4.72751 -139.904 -186.939 451.72 -139.956 -17.0044 GPRESSURE: 364500 -334.989 -55.8751 853.005 -113.834 -98.3369 -29.7691 498.037 -164.418 22.4387 PRESSAVG: 364500 63.5655 -112.302 355.666 -75.2551 -132.283 -160.387 141.498 -103.917 24.3817 GPRESSAVG: 364500 69.1666 -119.182 351.884 -81.1708 -126.836 -162.17 146.041 -106.965 19.8948 TIMING: 364500 CPU: 3193.62, 0.0278729/step Wall: 3193.62, 0.0278729/step, 1.06459 hours remaining, 87822 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 364500 2780.9215 12074.4611 6347.8411 253.7830 -122086.9490 1676.5285 737.4492 0.0000 30980.6070 -67235.3576 301.6845 -67014.8345 -67031.7325 300.6754 -178.3627 -136.9625 458550.0240 -14.7787 -12.5915 PRESSURE: 364550 -39.8484 -69.2089 479.229 146.191 76.8094 80.7578 8.12811 -32.7226 -141.256 GPRESSURE: 364550 -123.269 -24.4626 357.159 279.078 185.155 -84.1437 118.57 82.6293 -135.289 PRESSAVG: 364550 38.7242 -152.815 504.603 17.9985 -15.6599 109.127 70.4776 63.666 37.2702 GPRESSAVG: 364550 30.9713 -149.296 507.648 16.6135 -14.316 106.365 67.4419 77.9766 39.3349 ENERGY: 364550 2833.4193 12101.3660 6373.2591 234.1685 -122085.5685 1704.4854 733.5538 0.0000 30935.9638 -67169.3526 301.2498 -66952.8922 -66952.5489 300.2993 -34.7650 -24.4677 458348.4940 20.1115 18.6634 TCL: membrane dimensions at step 113600: {16.1165077152 -15.3164149572} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5533 5611 5713 5740 5800 5827 5836 6031 9852 9882 9918 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15882 16053 16086 18952 18991 19126 19132 19270 19390 19396 19528 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 28981 28984 30867 30945 32708 36669 36720 39217 40930 43003 44644 45706 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4741 4771 4777 4855 4960 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9861 9906 9939 10113 10188 10287 10350 10353 10383 10455 10461 10560 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15564 15615 15654 15756 15909 15984 16032 16068 16074 16077 18964 19000 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19678 19744 19861 20659 20764 21346 22699 24928 24979 25423 25849 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36856 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45322 TCL: Reassign waters to push at step: 113600 PRESSURE: 364600 -47.2198 202.484 30.6587 178.032 -437.414 311.802 -55.8627 302.07 -363.778 GPRESSURE: 364600 -53.748 253.492 51.3182 96.7208 -357.16 292.525 -111.629 125.344 -380.71 PRESSAVG: 364600 2.44399 -101.513 337.58 30.8867 14.1293 187.863 -2.36286 166.539 -33.3675 GPRESSAVG: 364600 1.67759 -91.8296 337.994 36.1983 11.5239 192.217 5.8448 149.54 -32.6997 ENERGY: 364600 2726.7894 12177.4518 6368.2803 277.4547 -122185.3282 1861.4666 738.2985 0.0000 30919.1264 -67116.4604 301.0858 -66901.8838 -66894.4088 301.6975 -282.8039 -263.8725 458641.5348 -5.5980 -6.4994 PRESSURE: 364650 -50.4058 488.148 -105.572 212.343 47.1683 -82.4997 146.487 47.9533 215.011 GPRESSURE: 364650 100.566 494.995 -150.291 267.98 -12.4988 -125.291 82.523 179.73 219.417 PRESSAVG: 364650 87.2252 246.508 -131.104 58.9417 55.3909 -23.32 -51.9366 6.22844 5.72278 GPRESSAVG: 364650 95.7197 239.521 -133.152 50.1613 48.7383 -25.0283 -59.8821 15.5132 4.60199 ENERGY: 364650 2844.0380 11873.7699 6391.6540 256.4973 -122185.4705 1927.1673 737.9718 0.0000 30846.7256 -67307.6466 300.3808 -67096.2366 -67075.7946 301.5909 70.5912 102.4946 457979.9861 49.4463 49.6867 TCL: membrane dimensions at step 113700: {16.1440945258 -15.355201761} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5533 5611 5713 5740 5800 5827 5836 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 16053 18952 19126 19132 19270 19390 19396 19528 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 28981 28984 30702 30834 30867 30945 32708 36720 39217 40930 43003 44644 45706 46585 46669 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4960 4966 4996 5221 5323 5569 5584 5809 9855 9906 9939 10113 10188 10287 10341 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15186 15288 15357 15396 15420 15471 15486 15489 15522 15552 15564 15615 15654 15756 15909 15984 16068 16074 16077 18964 19000 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19678 19744 19861 20659 20764 21346 22699 24928 24979 25423 25849 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45322 TCL: Reassign waters to push at step: 113700 PRESSURE: 364700 326.292 349.368 -350.646 -94.4717 96.5911 -120.045 46.4995 185.701 92.9831 GPRESSURE: 364700 332.644 478.296 -514.179 -16.9101 148.823 -11.6436 91.6436 136.594 104.752 PRESSAVG: 364700 18.1589 230.589 -373.546 -116.776 -9.06878 -153.867 -0.975311 129.048 67.2929 GPRESSAVG: 364700 13.2056 236.476 -374.337 -112.777 -3.8777 -147.107 8.51856 129.527 63.28 ENERGY: 364700 2748.1781 11930.9182 6361.7774 252.6994 -122063.1885 1782.9347 748.3471 0.0000 30841.9619 -67396.3716 300.3344 -67185.4612 -67165.9040 299.8582 171.9555 195.4063 458273.7814 25.4610 24.2026 PRESSURE: 364750 -79.3086 202.17 -98.5899 109.835 201.96 -237.985 35.9748 -31.6151 -96.692 GPRESSURE: 364750 -82.502 78.1352 -79.2149 122.334 237.747 -289.074 -20.465 -64.7397 -87.5592 PRESSAVG: 364750 72.4023 360.981 -248.947 26.8261 -128.533 -192.909 57.3537 77.6764 5.82824 GPRESSAVG: 364750 62.7334 359.409 -246.138 26.5512 -122.661 -191.108 57.9962 70.8972 2.54268 ENERGY: 364750 2751.9248 12076.0812 6393.9520 241.1459 -122279.5584 1814.1206 737.5367 0.0000 30808.2109 -67456.5863 300.0057 -67240.9629 -67240.5340 300.7120 8.6532 22.5619 458645.3070 -16.7676 -19.1284 TCL: membrane dimensions at step 113800: {16.1290646951 -15.3658034647} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5740 5800 5827 5836 6031 9852 9858 9882 9918 9987 9990 10047 10050 10062 10110 10161 10200 10224 10236 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16053 18952 18991 19126 19132 19270 19390 19528 19711 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 28981 28984 30867 30945 32708 36642 36720 39217 40930 41104 43003 44644 45706 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4741 4771 4777 4855 4960 4966 4996 5068 5113 5221 5224 5323 5569 5584 5809 9855 9906 9939 10113 10188 10287 10341 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15564 15615 15654 15756 15909 15984 16068 16077 16083 18964 19000 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19717 19744 19771 19861 20659 20764 21346 22699 24928 24979 25423 25849 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36856 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45253 45322 TCL: Reassign waters to push at step: 113800 PRESSURE: 364800 -15.0854 -374.072 373.861 130.983 479.935 -157.55 43.44 -218.126 195.99 GPRESSURE: 364800 88.6934 -391.718 329.071 70.7693 372.27 -113.382 28.3244 -157.635 246.029 PRESSAVG: 364800 -6.17621 -112.008 197.997 153.725 2.13847 -140.455 50.1829 -7.23059 8.44548 GPRESSAVG: 364800 -0.194293 -120.956 193.962 152.94 -6.65875 -150.018 52.0045 -10.2917 15.5961 ENERGY: 364800 2737.3428 11994.7739 6340.3726 260.3889 -122213.3462 1855.9707 746.8783 0.0000 30922.1359 -67355.4831 301.1151 -67141.0677 -67137.1115 300.6166 220.2797 235.6643 457921.2377 1.4692 2.9144 PRESSURE: 364850 68.3255 1.62516 57.4872 350.461 -48.3235 335.49 -74.9856 -203.591 -26.0694 GPRESSURE: 364850 110.745 -150.879 120.674 282.366 -21.4642 397.449 -36.1455 -152.992 -29.8898 PRESSAVG: 364850 18.7192 -262.631 297.85 242.775 7.42642 252.377 55.5049 -92.53 46.477 GPRESSAVG: 364850 21.1171 -252.934 305.692 244.102 8.51527 257.161 44.8768 -80.3853 46.8453 ENERGY: 364850 2779.1688 12020.6532 6376.6402 237.1398 -122503.9965 2110.4243 746.3903 0.0000 30968.5549 -67265.0250 301.5672 -67051.1563 -67045.6076 301.1427 -2.0225 19.7971 458144.9005 24.2075 25.4926 TCL: membrane dimensions at step 113900: {16.1029383846 -15.3677553673} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5740 5800 5827 5836 6031 9852 9882 9918 9921 9987 9990 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14928 14982 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 16053 16215 18952 18991 19126 19270 19390 19528 19636 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 28984 30867 30945 32708 36642 36720 39217 40930 43003 44644 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4729 4741 4771 4777 4855 4939 4960 4966 4996 5068 5113 5200 5221 5224 5323 5569 5584 5809 9855 9861 9906 9939 10113 10188 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15909 15984 16068 16077 16083 18964 19000 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 20659 20764 21346 22699 24928 24979 25423 25849 26497 26746 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36856 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45322 TCL: Reassign waters to push at step: 113900 PRESSURE: 364900 -608.651 -13.2498 -500.431 -183.412 -51.5415 157.833 -41.0379 -196.36 -322.676 GPRESSURE: 364900 -461.176 7.63717 -436.897 -228.274 -53.8305 71.1193 28.0658 -224.465 -323.417 PRESSAVG: 364900 23.4854 -183.912 -58.713 -127.745 104.781 329.042 75.1122 -152.365 -17.2931 GPRESSAVG: 364900 25.8164 -179.365 -52.898 -135.167 110.73 328.568 67.7338 -160.07 -26.5585 ENERGY: 364900 2751.3998 12087.5871 6318.4991 257.9528 -121974.4727 1686.2126 762.5867 0.0000 30894.1539 -67216.0806 300.8426 -67000.3581 -67001.3665 301.3243 -327.6229 -279.4745 458375.4455 36.9910 36.6627 PRESSURE: 364950 -407.421 -10.3497 10.1858 -375.629 -396.989 328.434 662.376 246.557 -33.4005 GPRESSURE: 364950 -419.944 8.15053 -33.8702 -332.67 -400.89 367.503 429.114 184.639 101.901 PRESSAVG: 364950 77.3896 -2.40055 -291.102 -298.783 -29.5606 298.665 307.921 105.747 -56.7647 GPRESSAVG: 364950 75.5259 -16.294 -282.805 -288.22 -31.4479 300.955 300.392 111.426 -46.333 ENERGY: 364950 2786.8843 12121.2459 6384.8529 266.7746 -122042.7552 1646.7436 710.1751 0.0000 30871.9937 -67254.0851 300.6269 -67036.9563 -67042.7968 300.9399 -279.2701 -239.6445 457992.1987 -2.9786 -0.7517 TCL: membrane dimensions at step 114000: {16.1540734564 -15.3777668792} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5533 5611 5713 5800 5827 5836 6031 9852 9918 9921 9990 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 10740 14871 14880 14925 14928 14982 15120 15165 15225 15267 15324 15582 15633 15804 15828 15882 16053 16086 16215 18952 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 23452 23800 25804 25852 25921 26311 27397 27439 30834 30867 30945 32708 36642 36720 39217 40930 43003 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4603 4651 4654 4681 4702 4729 4741 4771 4777 4855 4939 4948 4960 4966 4996 5068 5113 5200 5221 5224 5323 5569 5584 5809 9855 9906 9939 10113 10188 10287 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15186 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 18964 19000 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19861 20764 21346 22699 24928 24979 25423 25849 26497 26746 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36778 36856 38197 39331 39715 39739 39829 40024 43387 43858 44842 45322 TCL: Reassign waters to push at step: 114000 WRITING COORDINATES TO DCD FILE AT STEP 365000 WRITING COORDINATES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 365000 695.844 268.143 -158.4 186.551 155.783 -233.484 387.304 31.4763 180.549 GPRESSURE: 365000 612.283 244.974 -101.108 190.287 385.339 -229.126 335.317 31.4462 92.1268 PRESSAVG: 365000 92.6132 252.262 -407.386 -23.6845 -37.1128 75.8379 194.801 172.916 -42.8339 GPRESSAVG: 365000 84.0481 255.969 -425.419 -15.4779 -28.0025 79.2642 204.255 175.494 -46.9267 TIMING: 365000 CPU: 3207.69, 0.028142/step Wall: 3207.69, 0.028142/step, 1.07096 hours remaining, 88084 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 365000 2773.3657 11961.6280 6384.7970 257.1125 -122304.8772 2029.5621 737.4029 0.0000 30903.1472 -67257.8619 300.9302 -67040.5262 -67047.6568 300.6290 344.0589 363.2493 457221.6417 4.2222 3.0396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 PRESSURE: 365050 658.591 105.729 320.989 130.88 51.7658 -87.3682 384.348 229.424 -213.385 GPRESSURE: 365050 695.455 27.4519 326.375 192.901 57.4456 -80.2276 368.151 474.458 -132.651 PRESSAVG: 365050 83.4007 154.949 -156.119 171.058 117.468 -263.852 105.464 109.074 43.1973 GPRESSAVG: 365050 90.5585 150.979 -148.989 170.792 114.362 -253.069 111.054 111.811 34.0799 ENERGY: 365050 2819.2490 11906.4155 6387.2470 236.3563 -122275.3906 1841.5098 758.7338 0.0000 30955.0392 -67370.8399 301.4355 -67158.9578 -67144.0608 300.8085 165.6573 206.7500 457352.9076 81.3554 79.6667 TCL: membrane dimensions at step 114100: {16.139484435 -15.3758733489} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5533 5611 5713 5800 5827 5836 6031 9852 9882 9918 9921 9990 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14928 14982 15042 15120 15165 15225 15267 15324 15582 15633 15804 15828 15882 16053 16086 16215 18952 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 23452 23800 25804 25852 25921 26260 27397 28984 30867 30945 36642 36720 39217 40930 43003 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4651 4654 4681 4702 4729 4741 4771 4777 4855 4939 4948 4960 4966 4996 5068 5113 5200 5221 5224 5323 5569 5584 5809 9855 9906 9939 10113 10188 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15186 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15564 15615 15654 15756 15909 15984 16068 16074 16077 16083 19000 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19717 19744 19771 19861 19900 20764 21346 22699 24928 24979 25393 25423 25849 26497 26746 27346 27514 28240 30876 30882 32765 32822 32894 34603 34726 34732 36588 36657 36723 36778 36856 38197 39331 39715 39739 39829 40024 43387 43858 44842 45322 TCL: Reassign waters to push at step: 114100 PRESSURE: 365100 -284.482 -156.061 -144.513 -282.178 -220.197 74.4189 -153.492 -242.27 185.521 GPRESSURE: 365100 -160.333 -131.647 -4.16271 -273.753 -236.203 137.962 -135.092 -330.78 160.376 PRESSAVG: 365100 -50.6307 -31.8756 36.4499 -67.1487 -0.078077 -92.6873 32.3181 -112.31 -14.3413 GPRESSAVG: 365100 -54.3618 -31.5709 42.6386 -71.3993 -4.78172 -103.568 33.1539 -120.887 -4.55509 ENERGY: 365100 2787.8249 11992.4591 6400.0087 251.5736 -122000.8119 1608.5728 748.0404 0.0000 30761.7275 -67450.6049 299.5531 -67238.3271 -67226.6940 300.1752 -106.3862 -78.7200 458717.0065 -21.6833 -21.2329 PRESSURE: 365150 49.5252 -105.793 249.949 -233.212 -193.856 237.771 79.2871 -149.48 102.812 GPRESSURE: 365150 119.52 9.58898 225.783 -159.104 -168.559 211.284 83.8283 -27.874 109.921 PRESSAVG: 365150 34.722 0.0441647 122.044 -181.918 -87.5031 216.412 26.5351 -155.361 -70.366 GPRESSAVG: 365150 40.2212 -0.986022 110.293 -165.777 -87.299 227.364 30.1268 -163.693 -77.0287 ENERGY: 365150 2758.1383 11966.0391 6324.5161 253.1030 -122099.5975 1677.9260 735.0549 0.0000 30949.6428 -67435.1773 301.3830 -67224.3436 -67208.8848 300.7647 -13.8397 20.2937 457872.4009 -41.0490 -41.3689 TCL: membrane dimensions at step 114200: {16.1265683469 -15.350116329} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10389 10413 10431 10479 10608 10671 10719 10740 14871 14880 14925 14928 14982 15120 15132 15165 15225 15324 15582 15804 15828 15882 16053 16086 16215 18952 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 30834 30867 30945 32708 36642 36720 39217 40930 41104 43003 44644 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4702 4729 4741 4771 4777 4855 4960 4966 4996 5068 5200 5221 5224 5323 5569 5584 5809 9855 9879 9906 10188 10287 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15186 15288 15357 15396 15420 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 19000 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19900 20659 20764 21346 22699 24928 24979 25423 25849 26497 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 36778 36856 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45322 TCL: Reassign waters to push at step: 114200 PRESSURE: 365200 308.708 216.487 -237.801 141.361 -332.212 -44.1947 -112.948 81.3936 336.985 GPRESSURE: 365200 358.069 182.987 -133.458 21.9991 -406.375 -104.789 -47.6574 251.226 449.395 PRESSAVG: 365200 65.9098 -20.5512 -90.0348 -167.938 -88.8564 171.23 -124.285 42.9226 35.0894 GPRESSAVG: 365200 57.6512 -16.245 -83.3471 -186.587 -87.8428 165.912 -129.319 63.8319 42.8448 ENERGY: 365200 2760.4900 11904.5418 6372.0561 249.7735 -122182.9538 1821.5321 739.7495 0.0000 30885.7553 -67449.0555 300.7609 -67232.9464 -67239.1950 300.3042 104.4936 133.6966 458305.9978 4.0476 4.2177 PRESSURE: 365250 99.3338 321.15 152.461 322.243 -45.9579 54.2224 185.941 246.385 -628.298 GPRESSURE: 365250 34.7347 375.81 270.808 382.955 59.9266 9.8942 80.6274 183.177 -610.435 PRESSAVG: 365250 76.9054 99.2033 -236.145 -12.0069 -75.9171 -59.6358 -123.371 131.253 -19.0788 GPRESSAVG: 365250 74.8739 92.3766 -245.573 -6.6961 -79.5029 -61.9843 -119.931 122.333 -10.5863 ENERGY: 365250 2803.9524 11863.0597 6339.7050 243.8296 -122291.3599 1933.6246 733.6255 0.0000 30914.5775 -67458.9857 301.0415 -67243.8392 -67245.8558 300.2211 -191.6406 -171.9244 458046.0271 -6.0302 -5.0718 TCL: membrane dimensions at step 114300: {16.1485168545 -15.3473756883} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10608 10671 10740 14871 14880 14925 14928 14982 15054 15120 15165 15225 15324 15582 15633 15804 15828 15882 16053 16086 16215 18952 18991 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 26311 27397 28981 28984 30867 30945 32708 36642 36669 36720 39217 40930 43003 44644 45706 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4702 4729 4741 4771 4777 4855 4939 4960 4996 5068 5200 5221 5224 5323 5569 5584 9855 9879 9906 10113 10188 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15186 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 18964 19000 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19861 19900 20764 21346 22699 24928 24979 25423 25849 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36778 36856 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45253 TCL: Reassign waters to push at step: 114300 PRESSURE: 365300 -188.431 32.3987 -29.5525 260.178 80.2702 -55.0934 -147.599 -301.214 69.3435 GPRESSURE: 365300 -51.1067 39.8042 -32.6438 128.446 72.1537 -70.4988 -268.739 -325.918 -15.5706 PRESSAVG: 365300 29.5559 -110.217 -31.2505 24.6982 26.0018 -127.478 -95.9745 -108.437 -25.6724 GPRESSAVG: 365300 37.098 -103.622 -31.5175 27.7737 25.3075 -116.054 -100.184 -99.5335 -34.4531 ENERGY: 365300 2752.9902 12085.2656 6395.8143 248.9915 -122438.2232 1825.8973 736.4153 0.0000 30905.7672 -67487.0817 300.9557 -67272.9563 -67268.2309 299.6616 -12.9389 1.8255 458203.6278 9.9618 9.3174 PRESSURE: 365350 307.998 -81.7138 346.792 80.24 686.027 481.276 365.111 -151.81 70.7835 GPRESSURE: 365350 411.61 2.11876 536.559 26.8813 677.518 476.878 470.379 -294.527 54.6491 PRESSAVG: 365350 7.2083 -85.1297 106.714 137.327 41.5767 268.644 30.5434 -219.883 75.8617 GPRESSAVG: 365350 10.1578 -83.849 105.514 132.013 44.3807 261.257 24.8151 -215.031 66.7179 ENERGY: 365350 2797.4768 11986.3187 6325.6174 243.8254 -122650.6687 2113.3673 717.0123 0.0000 30995.3292 -67471.7216 301.8279 -67253.6014 -67264.4523 300.4020 354.9362 381.2589 457904.5791 41.5489 40.4188 TCL: membrane dimensions at step 114400: {16.2206042674 -15.4089518896} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 14871 14880 14928 14982 15054 15120 15165 15225 15324 15582 15633 15804 15828 15882 16053 16086 16215 18952 18991 19126 19132 19270 19390 19396 19528 20071 20485 20545 20818 23452 23800 25804 25852 25921 26260 26311 27397 28984 30834 30867 30945 32708 36642 36669 36720 39217 40930 43003 44644 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4552 4585 4624 4651 4654 4681 4702 4729 4741 4771 4777 4855 4939 4948 4966 4996 5068 5200 5221 5224 5323 5569 5584 9855 9879 9906 10113 10188 10287 10350 10353 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14955 14994 15066 15186 15249 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15564 15615 15654 15711 15756 15825 15909 15984 16068 16074 16077 16083 18964 19000 19030 19060 19177 19183 19195 19234 19246 19333 19357 19411 19678 19744 19861 20764 21346 22699 24928 24979 25423 25849 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36778 36856 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 TCL: Reassign waters to push at step: 114400 PRESSURE: 365400 44.1977 81.5658 156.364 290.816 -343.169 634.573 220.536 188.592 -355.411 GPRESSURE: 365400 -14.1455 221.191 312.882 140.144 -283.096 707.039 113.18 164.723 -271.377 PRESSAVG: 365400 15.4851 -200.977 0.939693 -44.2716 64.522 397.585 67.6353 -119.271 15.9983 GPRESSAVG: 365400 10.7817 -187.96 15.7282 -43.0719 59.0677 406.517 73.7107 -128.536 24.2378 ENERGY: 365400 2735.8356 11976.0170 6358.9388 260.0336 -122171.4805 1715.7796 719.7523 0.0000 30783.7383 -67621.3854 299.7674 -67406.3707 -67403.0216 299.4999 -218.1272 -189.5396 458966.6188 32.0018 31.3624 PRESSURE: 365450 -16.7817 -119.337 196.849 -36.0166 284.609 215.002 387.564 116.387 408.88 GPRESSURE: 365450 34.0419 -175.233 85.8234 -118.371 329.844 261.655 371.082 16.9564 400.826 PRESSAVG: 365450 -15.6837 -139.218 64.7342 9.48696 -7.01337 395.28 156.506 106.255 66.8552 GPRESSAVG: 365450 -16.3963 -143.101 48.0914 4.59713 -4.93879 398.512 157.757 97.9006 61.3669 ENERGY: 365450 2760.7890 11964.7932 6311.1606 250.0773 -122247.1869 1855.9174 737.3183 0.0000 30719.3663 -67647.7649 299.1406 -67429.7057 -67440.8584 299.1755 225.5692 254.9038 458734.5315 14.7194 13.3439 TCL: membrane dimensions at step 114500: {16.2187397493 -15.447033602} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9918 9987 9990 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10332 10413 10431 10479 10608 10671 10719 14871 14880 14925 14928 14982 15120 15132 15165 15225 15267 15324 15582 15633 15804 15828 15882 16053 16086 16215 18952 19018 19126 19270 19390 19528 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 26311 27397 28981 30867 30945 32708 36642 36669 36720 39217 40930 41104 43003 44644 45706 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4729 4741 4771 4777 4855 4948 4960 4966 4996 5068 5200 5221 5224 5323 5404 5569 5584 5809 9855 9879 9906 10113 10188 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14955 14994 15066 15102 15186 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15564 15615 15756 15825 15909 15984 16068 16077 16083 18964 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19900 20764 21346 22699 24928 24979 25423 25849 26497 26746 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36778 36856 37606 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 TCL: Reassign waters to push at step: 114500 PRESSURE: 365500 -59.7636 -29.3359 -69.525 -174.896 -605.928 -44.4357 5.81977 49.5006 -796.432 GPRESSURE: 365500 38.963 105.044 28.4245 -146.2 -637.426 -14.4986 -101.924 190.047 -816.627 PRESSAVG: 365500 -24.0983 -35.3054 -50.9172 -143.743 38.8837 110.386 116.45 230.806 -21.8973 GPRESSAVG: 365500 -19.6925 -24.6598 -54.9243 -140.542 38.7792 96.1473 120.631 242.056 -21.0974 TIMING: 365500 CPU: 3221.78, 0.0281679/step Wall: 3221.78, 0.0281679/step, 1.06803 hours remaining, 87875 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 365500 2829.7259 11951.1515 6341.0923 243.1569 -122043.1720 1692.8867 737.3340 0.0000 30572.0619 -67675.7628 297.7062 -67460.7342 -67461.0659 299.0029 -487.3748 -471.6969 460412.7157 -2.3707 -0.6702 PRESSURE: 365550 270.174 289.261 -90.8281 262.85 113.758 226.353 -23.3317 291.855 -298.321 GPRESSURE: 365550 270.461 258.939 -191.257 255.687 157.341 237.755 -27.1543 257.672 -302.919 PRESSAVG: 365550 -2.55295 178.085 46.4317 78.268 104.865 139.818 137.456 227.425 58.1242 GPRESSAVG: 365550 1.36418 169.343 42.2247 86.4585 105.965 143.012 134.241 227.56 55.3642 ENERGY: 365550 2760.3757 12001.2934 6289.3242 259.6018 -122560.4753 2090.5393 753.5865 0.0000 30768.3785 -67637.3760 299.6179 -67423.3778 -67421.1530 299.1838 28.5372 41.6278 459510.4265 53.4788 54.2310 TCL: membrane dimensions at step 114600: {16.2072512132 -15.4189836749} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10236 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14928 14982 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16053 16086 16215 18952 19126 19132 19270 19390 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 26311 27397 28984 30867 30945 36642 36669 36720 39217 40930 43003 44611 44644 45706 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4591 4624 4651 4654 4681 4729 4741 4771 4777 4855 4948 4960 4966 4996 5068 5221 5224 5323 5569 5584 9855 9879 9906 10113 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14955 14994 15066 15102 15186 15288 15357 15396 15420 15471 15486 15489 15522 15552 15564 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 19030 19060 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 19900 20764 21346 22699 24403 24928 24979 25393 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36778 36856 37606 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 TCL: Reassign waters to push at step: 114600 PRESSURE: 365600 354.207 -168.047 -53.6784 252.4 405.043 -212.317 -303.5 -282.26 28.5303 GPRESSURE: 365600 404.164 -200.04 -113.642 232.72 445.73 -71.0376 -78.5319 -286.967 -28.5171 PRESSAVG: 365600 73.9494 126.549 105.233 352.961 -24.7789 -21.5122 19.079 -56.6073 -64.0244 GPRESSAVG: 365600 63.0154 117.311 108.053 345.372 -23.0797 -20.7352 7.31579 -61.4837 -59.212 ENERGY: 365600 2733.7204 11872.6803 6344.5774 267.4850 -122274.2114 1926.6987 728.3136 0.0000 30825.5811 -67575.1550 300.1749 -67363.3890 -67358.5578 299.2289 262.5935 273.7925 459075.2802 -4.9513 -6.4254 PRESSURE: 365650 320.389 -318.446 393.865 -160.518 620.687 173.544 212.295 4.92966 -314.476 GPRESSURE: 365650 376.622 -317.883 385.399 -74.6487 628.988 197.851 149.619 70.4204 -334.268 PRESSAVG: 365650 -19.1076 -85.1226 181.838 264.219 24.9161 -124.609 -7.90847 -275.065 -5.66746 GPRESSAVG: 365650 -13.1475 -88.0947 178.709 274.268 19.3196 -128.012 19.7928 -267.555 -13.9222 ENERGY: 365650 2659.4998 11982.4466 6337.2612 250.9737 -122294.3328 1858.7028 757.1360 0.0000 30875.6325 -67572.6803 300.6623 -67361.4812 -67353.2803 298.9905 208.8668 223.7806 458620.1908 0.0470 -2.5833 TCL: membrane dimensions at step 114700: {16.2458277253 -15.3654055203} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14928 14982 15120 15165 15225 15324 15582 15633 15804 15882 16053 16086 16215 18952 19126 19132 19270 19390 20071 20485 20545 20818 23452 23800 25804 25852 25921 26260 26311 27397 28291 28981 28984 30867 30945 32708 36642 36720 39217 40930 41104 43003 44644 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4702 4729 4771 4777 4855 4966 4996 5068 5200 5221 5224 5323 5569 5584 9855 9879 9906 9939 10113 10188 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14955 14994 15066 15102 15186 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15594 15615 15654 15756 15825 15909 15984 16032 16068 16074 16077 16083 18964 19030 19060 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19744 19771 19861 20659 20764 21346 22699 24403 24928 24979 25423 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36856 37195 37606 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45217 TCL: Reassign waters to push at step: 114700 PRESSURE: 365700 214.09 100.698 83.1459 27.6587 331.587 520.081 -97.5896 548.431 371.757 GPRESSURE: 365700 200.605 123.387 70.8641 -42.8138 336.86 582.308 -192.829 401.28 408.27 PRESSAVG: 365700 -15.9354 -21.2328 72.4409 -40.5393 -8.803 220.876 -91.3835 188.637 4.42748 GPRESSAVG: 365700 -19.9652 -7.34737 62.1605 -46.2741 -16.1749 223.95 -99.9184 163.703 17.0942 ENERGY: 365700 2755.8822 11877.3307 6361.5136 256.9475 -122348.8871 2002.0863 704.9949 0.0000 30813.6413 -67576.4906 300.0586 -67360.6924 -67370.1886 299.9112 305.8114 315.2448 458241.0826 -6.7703 -6.3486 PRESSURE: 365750 -60.381 -161.936 282.506 -156.413 -267.726 42.596 276.187 173.001 -445.462 GPRESSURE: 365750 -72.0936 -233.389 383.876 -232.696 -273.086 -72.0012 279.151 400.756 -405.9 PRESSAVG: 365750 76.9583 -129.252 185.666 -200.156 2.48018 195.691 125.362 249.172 107.844 GPRESSAVG: 365750 69.9205 -135.534 187.002 -210.763 1.91559 188.013 121.923 259.386 107.849 ENERGY: 365750 2760.9413 11942.6875 6359.1832 274.8240 -122269.2362 1924.2899 737.8100 0.0000 30696.0207 -67573.4797 298.9133 -67355.5068 -67368.2034 299.8874 -257.8563 -250.3600 458042.6478 62.4274 59.8950 TCL: membrane dimensions at step 114800: {16.2288083101 -15.3319300169} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10479 10608 10671 10719 14871 14880 14928 14982 15054 15120 15165 15225 15324 15582 15633 15804 15882 16053 16215 18952 19126 19132 19270 19390 19528 20071 20485 20545 20818 23452 23800 25804 25852 25921 26260 26311 27397 27439 28981 28984 30867 30945 32708 36642 36720 39217 40930 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4702 4729 4741 4771 4777 4855 4966 4996 5068 5200 5221 5224 5323 5569 5584 9855 9879 9906 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14919 14949 14955 14994 15066 15102 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15594 15615 15654 15756 15825 15909 15984 16068 16074 16077 16083 18964 19021 19030 19060 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19717 19744 19771 19861 20764 21346 22699 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 30897 32765 32822 34603 34726 34732 36588 36657 36723 36856 37195 37606 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 44932 45217 TCL: Reassign waters to push at step: 114800 PRESSURE: 365800 306.33 -164.086 96.4465 -286.872 102.81 -630.531 58.4398 -356.136 338.857 GPRESSURE: 365800 378.522 -182.204 95.5569 -95.0192 27.1856 -565.965 -37.5588 -324.736 342.048 PRESSAVG: 365800 -98.977 -213.787 75.3015 -268.123 -71.3727 -156.551 57.6807 104.669 -5.57327 GPRESSAVG: 365800 -92.3484 -210.993 81.4957 -255.993 -76.3888 -146.905 49.0225 115.043 -8.90687 ENERGY: 365800 2710.6142 11927.7250 6315.5469 238.5382 -122322.3058 1981.6408 762.1025 0.0000 30778.6381 -67607.5001 299.7178 -67392.6262 -67392.9667 299.1958 249.3320 249.2516 457367.1416 -58.6410 -59.2147 PRESSURE: 365850 256.02 246.364 44.4752 26.1784 -202.884 -225.627 105.23 -274.705 -255.413 GPRESSURE: 365850 197.75 154.174 38.5983 85.9467 -50.1919 -244.421 41.3952 -388.49 -260.99 PRESSAVG: 365850 160.817 111.468 83.088 -32.8373 60.2341 -346.416 81.9153 -171.376 -0.762497 GPRESSAVG: 365850 162.658 114.34 68.3503 -27.9639 65.5963 -343.138 91.6699 -181.201 -1.73772 ENERGY: 365850 2760.6593 11954.8993 6346.3181 252.2290 -122280.2863 1906.2678 740.1886 0.0000 30644.6687 -67675.0555 298.4132 -67462.7894 -67456.5228 298.9513 -67.4257 -37.8107 458003.4936 73.4296 75.5057 TCL: membrane dimensions at step 114900: {16.2815991761 -15.2873624123} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5740 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10479 10608 10671 10719 14871 14880 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16053 16086 16215 18952 18991 19126 19132 19270 19390 19528 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 26311 27397 28291 28981 28984 30867 30945 32708 36642 36669 36720 39217 40930 43003 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4729 4741 4771 4777 4855 4948 4960 4966 4996 5068 5221 5224 5323 5569 5584 9855 9879 9906 10188 10287 10350 10353 10383 10461 10590 10596 10617 10623 10698 10818 10821 10977 14913 14949 14955 14994 15066 15102 15177 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16077 18964 19021 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19717 19744 19771 19861 20764 21346 22699 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32822 34603 34726 34732 36588 36657 36723 36856 37195 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45217 TCL: Reassign waters to push at step: 114900 PRESSURE: 365900 -165.722 686.185 -160.369 500.045 -392.226 77.7067 -246.969 -422.15 507.012 GPRESSURE: 365900 -118.845 607.525 -126.169 369.763 -384.516 155.3 -190.205 -590.679 458.225 PRESSAVG: 365900 -69.5366 414.384 -50.7318 216.169 -44.5178 -8.42931 -62.4088 -340.162 40.8432 GPRESSAVG: 365900 -69.117 414.8 -49.2106 204.243 -42.252 -9.93437 -58.2167 -338.34 33.8571 ENERGY: 365900 2704.0824 12013.7942 6352.5557 240.9787 -122228.0480 1873.8426 754.5304 0.0000 30662.5017 -67625.7623 298.5869 -67414.7640 -67404.3928 299.4021 -16.9786 -15.0453 459547.1532 -24.4037 -25.8373 PRESSURE: 365950 689.71 63.1477 38.5578 56.1162 325.872 222.197 -165.001 -93.3963 227.045 GPRESSURE: 365950 650.521 187.433 -9.51898 55.9669 343.969 273.2 -306.671 -186.075 366.411 PRESSAVG: 365950 45.2509 334.807 -83.9603 234.811 30.3712 218.589 -214.284 -250.762 41.919 GPRESSAVG: 365950 42.2099 334.051 -81.7992 237.795 24.2306 217.613 -217.372 -259.18 49.8389 ENERGY: 365950 2793.3632 12091.0501 6371.2240 244.8608 -122341.6450 2042.1535 705.9383 0.0000 30469.0740 -67623.9811 296.7033 -67404.6605 -67424.1334 299.2689 414.2092 453.6337 458158.1882 39.1804 38.7598 TCL: membrane dimensions at step 115000: {16.3131813324 -15.2826253392} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16053 16215 18952 18991 19018 19126 19132 19270 19390 19528 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26311 27397 28984 30834 30867 30945 32708 36642 36720 39217 40930 43003 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4729 4741 4771 4777 4855 4960 4966 4996 5068 5221 5224 5323 5569 5584 9855 9906 10188 10287 10350 10353 10383 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14955 14994 15066 15186 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15654 15756 15909 15984 16068 16074 16077 16083 19030 19060 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19717 19744 19771 19861 20764 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32822 34603 34726 34732 36588 36657 36723 37195 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 44932 45253 TCL: Reassign waters to push at step: 115000 WRITING COORDINATES TO DCD FILE AT STEP 366000 WRITING COORDINATES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 366000 -130.482 78.2165 98.8901 10.724 -142.084 373.972 54.7066 469.729 324.953 GPRESSURE: 366000 -202.304 67.3901 135.527 -13.5609 -33.2603 399.541 -75.4959 347.219 351.538 PRESSAVG: 366000 -47.2323 97.7225 112.878 54.8048 -59.1371 145.785 -28.9956 52.673 28.5437 GPRESSAVG: 366000 -39.9852 92.7347 114.157 54.9561 -59.1971 147.917 -46.5194 47.4615 27.417 TIMING: 366000 CPU: 3235.84, 0.0281287/step Wall: 3235.84, 0.0281286/step, 1.06264 hours remaining, 88094 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 366000 2767.3646 12055.2328 6300.3578 238.0077 -122419.3915 1956.7028 713.0805 0.0000 30714.3555 -67674.2898 299.0918 -67456.3140 -67471.3278 299.1974 17.4624 38.6579 458176.0590 -25.9419 -23.9218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 366000 PRESSURE: 366050 -33.168 -229.829 -325.587 46.4912 -155.714 -27.3488 -152.594 139.339 -73.2275 GPRESSURE: 366050 -64.6301 -201.267 -247.844 -62.288 -182.03 93.3016 -217.749 332.042 56.4806 PRESSAVG: 366050 -24.0962 -298.645 12.8648 -165.86 79.9914 77.4124 71.6982 211.398 1.25202 GPRESSAVG: 366050 -25.9313 -308.108 17.6496 -163.089 78.6703 80.3703 82.9788 221.16 3.25602 ENERGY: 366050 2740.4432 11969.9267 6280.8138 237.4530 -122545.3268 2065.1135 738.7124 0.0000 30934.0609 -67578.8034 301.2313 -67363.1675 -67365.8610 299.3816 -87.3699 -63.3932 458852.6082 19.0491 18.6650 TCL: membrane dimensions at step 115100: {16.2969549689 -15.3043585903} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 14871 14880 14928 14982 15120 15132 15165 15225 15324 15582 15633 15804 15882 16053 16215 18952 19018 19126 19132 19270 19390 19396 19528 19711 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26311 27397 28984 30867 30945 32708 36642 36720 39217 40930 43003 44644 45706 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4702 4705 4729 4741 4771 4777 4855 4966 4996 5068 5221 5224 5323 5569 5584 9855 9879 9906 10188 10287 10341 10350 10353 10383 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14955 14994 15066 15102 15288 15357 15396 15471 15486 15489 15522 15549 15552 15564 15615 15654 15756 15909 15984 16068 16074 16077 16083 18964 19021 19030 19060 19177 19183 19195 19234 19246 19333 19357 19411 19477 19717 19744 19861 20764 21346 22699 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32822 34603 34726 34732 36588 36657 36723 37195 37606 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 TCL: Reassign waters to push at step: 115100 PRESSURE: 366100 -8.85954 92.3338 -303.496 171.647 -38.2918 -199.93 -138.682 -13.7133 327.543 GPRESSURE: 366100 -6.99399 25.0201 -149.06 284.77 42.7188 -166.038 -202.757 -98.2497 308.744 PRESSAVG: 366100 -114.584 -179.002 -288.004 15.5033 -59.9252 -46.2818 -51.6974 164.376 -28.2243 GPRESSAVG: 366100 -112.326 -176.599 -294.425 12.8825 -51.953 -46.2931 -52.2777 156.669 -35.6397 ENERGY: 366100 2750.5071 12009.0677 6384.4694 255.4206 -122447.3436 1869.7411 734.3104 0.0000 30877.2672 -67566.5601 300.6782 -67352.9651 -67347.9558 300.2198 93.4637 114.8229 458162.9311 -67.5778 -66.6394 PRESSURE: 366150 32.0714 214.887 138.747 61.6091 330.199 -238.62 -163.572 -122.205 177.97 GPRESSURE: 366150 76.6366 331.877 69.9058 -58.5443 361.131 -218.303 -138.497 -36.7267 218.134 PRESSAVG: 366150 21.7955 169.571 98.9601 79.5106 19.0535 -50.4338 -21.8958 107.141 15.2676 GPRESSAVG: 366150 21.7795 159.878 96.3167 79.8708 23.6034 -44.2115 -23.7459 104.992 9.63462 ENERGY: 366150 2790.1524 12116.8961 6308.5857 250.2377 -122458.7276 2096.9388 719.9267 0.0000 30730.5717 -67445.4185 299.2497 -67228.2228 -67237.4703 300.0640 180.0801 218.6339 458331.3860 18.7055 18.3392 TCL: membrane dimensions at step 115200: {16.3086180481 -15.3228638851} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5737 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 14871 14880 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15882 16053 16086 16215 18952 19126 19132 19270 19390 19528 19636 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 28984 30867 30945 32708 36642 36669 36720 39217 40930 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4705 4741 4771 4777 4855 4939 4996 5068 5221 5224 5323 5404 5569 5584 9855 9906 9939 10188 10287 10341 10350 10353 10371 10383 10461 10590 10617 10698 10818 10821 10977 14913 14949 14955 14994 15066 15177 15288 15357 15396 15471 15486 15489 15522 15549 15552 15615 15654 15756 15909 15984 16032 16068 16074 16077 16083 18964 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19678 19717 19744 19861 20764 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36856 37195 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45217 45253 TCL: Reassign waters to push at step: 115200 PRESSURE: 366200 -449.595 -178.237 -63.722 -232.599 -25.1716 158.304 -330.448 185.965 -163.479 GPRESSURE: 366200 -438.947 -212.003 18.1316 -103.388 -39.5895 152.153 -434.248 67.7024 -108.309 PRESSAVG: 366200 -48.494 79.9445 104.897 -9.85674 -63.017 -8.4304 -204 65.3648 67.9683 GPRESSAVG: 366200 -49.0183 87.3926 108.562 -5.97256 -62.2893 -14.1445 -208.057 58.8252 64.2518 ENERGY: 366200 2755.7419 12033.1307 6357.2935 254.8511 -122255.2798 1907.9444 712.1318 0.0000 30728.8388 -67505.3476 299.2328 -67294.2226 -67281.4991 299.6508 -212.7487 -195.6151 459377.7326 -14.5143 -15.6853 PRESSURE: 366250 69.8501 -16.2893 -219.2 -3.14565 369.776 192.435 -190.816 220.84 213.42 GPRESSURE: 366250 139.016 24.7485 -138.842 -19.0656 393.701 237.476 -112.587 113.887 207.971 PRESSAVG: 366250 -50.4056 -18.9439 -74.4677 -66.2661 140.718 36.3122 -143.712 25.613 79.5558 GPRESSAVG: 366250 -45.1484 -21.7565 -75.4393 -52.7195 125.991 28.0173 -144.999 32.0844 95.8507 ENERGY: 366250 2756.3634 11997.0067 6396.0585 248.4054 -122224.1496 1909.5067 722.4242 0.0000 30730.1087 -67464.2759 299.2452 -67248.0940 -67255.2269 299.1083 217.6820 246.8958 459584.6468 56.6228 58.8979 TCL: membrane dimensions at step 115300: {16.3233389736 -15.3198451349} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15582 15804 15828 15882 16053 16086 16215 18952 19126 19132 19270 19390 19528 19711 20485 20545 20818 22450 23452 23800 25804 25852 25921 26311 27397 28984 30867 30945 32708 36642 36669 36720 39217 40930 41104 44644 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4624 4651 4654 4681 4705 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 9855 9906 9939 10188 10287 10341 10350 10353 10383 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14955 14994 15288 15357 15396 15471 15486 15489 15522 15549 15552 15615 15654 15756 15909 15984 16032 16068 16074 16077 16083 18964 19030 19060 19177 19183 19195 19234 19246 19333 19357 19411 19678 19717 19744 19861 20764 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 30897 32765 32822 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45217 45253 TCL: Reassign waters to push at step: 115300 PRESSURE: 366300 -551.474 138.431 216.89 225.295 -401.195 50.935 382.225 8.26894 -664.398 GPRESSURE: 366300 -531.361 17.2469 83.3864 152.593 -328.351 1.96552 203.49 158.839 -732.794 PRESSAVG: 366300 84.6448 -40.9706 -179.194 -11.437 -29.1801 85.4482 -88.7582 129.523 157.201 GPRESSAVG: 366300 84.709 -34.6233 -192.001 -23.2803 -19.8113 89.5514 -96.0764 131.183 148.35 ENERGY: 366300 2707.8242 12106.3844 6305.6426 257.8478 -122182.1755 1804.0376 729.5098 0.0000 30821.9675 -67448.9616 300.1397 -67235.9241 -67235.5204 299.4450 -539.0221 -530.8352 460337.1931 70.8886 71.0826 PRESSURE: 366350 171.679 -115.571 -201.561 -17.9603 5.74122 162.797 -52.4915 167.426 -547.108 GPRESSURE: 366350 200.426 -42.1674 -140.208 -5.06276 -73.431 88.1709 -11.9322 168.014 -377.393 PRESSAVG: 366350 -46.2676 18.1179 -171.358 136.982 29.8915 45.2038 73.2736 -27.8926 72.5966 GPRESSAVG: 366350 -46.3671 11.7389 -175.468 132.816 24.1997 39.0167 84.3489 -30.3674 74.8582 ENERGY: 366350 2732.3791 11977.0421 6364.8582 247.8117 -122500.7649 2035.0723 735.5945 0.0000 30769.6271 -67638.3801 299.6300 -67424.7161 -67423.6469 299.8065 -123.2291 -83.4660 460147.4229 18.7402 17.5636 TCL: membrane dimensions at step 115400: {16.279382685 -15.281530692} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 14871 14880 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16053 16086 16215 18952 19018 19126 19132 19270 19390 19528 19711 19837 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 28984 30834 30867 30945 32708 36642 36669 36720 39217 40930 44644 45706 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4624 4651 4654 4681 4705 4777 4855 4939 4960 4966 4996 5068 5221 5323 5404 5569 5584 9855 9906 9939 10188 10287 10350 10353 10371 10383 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 14994 15102 15186 15288 15357 15396 15471 15486 15489 15522 15549 15552 15615 15756 15909 15984 16068 16074 16077 18964 19030 19060 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19717 19744 19771 19861 20764 21346 22699 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36856 37195 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45217 45253 TCL: Reassign waters to push at step: 115400 PRESSURE: 366400 -198.629 -65.4907 -59.7213 56.9811 -191.42 -178.616 -132.381 -91.1227 572.092 GPRESSURE: 366400 -126.073 -88.8691 62.7604 102.612 -198.597 -221.985 28.3284 57.4676 550.353 PRESSAVG: 366400 -78.4033 -74.4156 -204.615 64.9194 -45.6678 1.44292 -167.892 45.9838 -38.9538 GPRESSAVG: 366400 -80.6262 -70.9633 -198.67 83.1751 -43.3944 14.6225 -159.408 36.4388 -40.9671 ENERGY: 366400 2723.8245 11993.3193 6346.6633 253.2764 -122276.0886 1925.1092 719.0036 0.0000 30648.6299 -67666.2625 298.4518 -67450.5326 -67456.5476 299.0854 60.6808 75.2277 459703.5150 -54.3416 -54.9959 PRESSURE: 366450 -270.197 396.146 131.129 199.741 -493.672 -229.157 79.8137 -132.461 -510.419 GPRESSURE: 366450 -171.358 321.485 19.3468 1.69125 -524.021 -232.243 72.9593 -32.8248 -476.545 PRESSAVG: 366450 142.31 113.485 140.232 73.92 -52.4951 -75.7274 76.4688 97.8903 71.6675 GPRESSAVG: 366450 145.523 102.961 146.102 51.2553 -54.1593 -85.1489 64.1613 110.841 68.3377 ENERGY: 366450 2801.3922 11977.9440 6305.1633 262.9354 -122446.6321 2113.2855 740.1113 0.0000 30589.6298 -67656.1707 297.8772 -67443.4304 -67437.6736 299.5394 -424.7628 -390.6412 460385.4591 53.8275 53.2338 TCL: membrane dimensions at step 115500: {16.2675045435 -15.3068291102} TCL: Waters to push Up: 4435 4453 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 14871 14880 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15882 16053 16215 18952 19018 19126 19132 19270 19390 19396 19711 19837 20485 20545 20818 23452 23800 25804 25852 25921 26311 27397 28984 30867 30945 32708 36642 36669 36720 39217 40930 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4705 4777 4855 4939 4960 4966 4996 5068 5221 5323 5569 5584 9855 9906 10188 10287 10350 10353 10383 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 14994 15066 15177 15186 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15909 15984 16068 16074 16077 16083 18964 19030 19060 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19717 19744 19771 19861 20764 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 43387 43858 44842 45217 45253 TCL: Reassign waters to push at step: 115500 PRESSURE: 366500 -105.217 -97.8863 -434.835 -306.696 376.355 -485.562 -333.429 -350.188 331.978 GPRESSURE: 366500 48.1724 101.003 -477.506 -229.102 295.077 -442.866 -337.748 -285.647 347.176 PRESSAVG: 366500 -40.3043 155.287 -51.692 -97.593 25.7621 -256.541 -38.3899 -145.423 -40.5921 GPRESSAVG: 366500 -38.268 146.524 -65.1566 -88.8789 18.3776 -249.01 -26.3678 -155.413 -36.2107 TIMING: 366500 CPU: 3249.84, 0.0280071/step Wall: 3249.84, 0.0280071/step, 1.05416 hours remaining, 87845 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 366500 2713.9940 11947.9012 6384.0775 261.1710 -122747.2310 2166.1475 707.0471 0.0000 30899.2631 -67667.6297 300.8924 -67453.8500 -67454.2960 299.2082 201.0386 230.1418 459856.5800 -18.3781 -18.7004 PRESSURE: 366550 8.00299 -14.9693 103.811 -97.8709 -133.956 10.3689 188.36 141.308 -345.478 GPRESSURE: 366550 8.78428 -80.8402 191.68 -188.091 -120.65 75.4824 177.771 111.903 -261.805 PRESSAVG: 366550 0.741775 61.6591 -219.554 -75.4214 87.4679 -192.964 -88.8643 -9.00981 -63.4743 GPRESSAVG: 366550 0.650822 77.5715 -206.178 -65.8567 94.5477 -197.166 -96.3085 -5.30739 -64.7761 ENERGY: 366550 2761.3423 11898.8774 6361.2598 242.5476 -122420.4105 1949.2810 723.2188 0.0000 30894.7986 -67589.0851 300.8489 -67377.0548 -67369.0710 299.8394 -157.1439 -124.5568 459166.5688 8.2451 10.1408 TCL: membrane dimensions at step 115600: {16.2773557239 -15.3602748363} TCL: Waters to push Up: 4435 4453 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 14871 14880 14982 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16086 16215 18952 19018 19126 19132 19270 19390 19528 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 26311 27397 28984 30867 30945 32708 36642 36720 39217 40486 40930 44644 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4624 4651 4654 4681 4705 4729 4771 4777 4855 4960 4966 4996 5068 5221 5323 5569 5584 9855 9906 10188 10287 10350 10353 10383 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15909 15984 16032 16068 16074 16077 16083 18964 19030 19060 19177 19183 19195 19234 19246 19276 19333 19357 19411 19477 19678 19717 19744 19771 19861 20764 21346 22699 24928 24979 25393 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 36856 38197 39331 39643 39715 39829 40024 43387 43858 44842 45217 45253 45322 TCL: Reassign waters to push at step: 115600 PRESSURE: 366600 -28.2434 -10.0652 197.583 240.061 -102.519 243.007 316.646 325.021 276.181 GPRESSURE: 366600 73.4084 -117.604 102.372 126.584 -121.067 375.777 214.188 295.4 288.831 PRESSAVG: 366600 -162.067 -108.5 -18.8489 -30.2173 -63.8207 73.0065 67.2325 119.515 43.3925 GPRESSAVG: 366600 -149.914 -132.909 -25.8362 -47.2421 -69.3698 67.663 78.9134 124.749 35.0377 ENERGY: 366600 2772.7814 12065.6822 6318.1298 254.3499 -122271.9189 1807.2134 734.1881 0.0000 30729.8187 -67589.7554 299.2424 -67369.9815 -67389.2669 300.6382 48.4728 80.3909 459334.0597 -60.8317 -61.4154 PRESSURE: 366650 226.207 -271.222 -256.98 46.3894 71.134 -137.035 -158.4 188.841 -133.011 GPRESSURE: 366650 223.074 -70.3146 -141.987 145.764 77.0303 -227.071 -304.097 188.931 -69.2475 PRESSAVG: 366650 3.15412 -149.887 5.30819 180.404 -2.48398 -77.3858 134.776 150.594 31.552 GPRESSAVG: 366650 0.30337 -133.091 6.57569 185.03 1.02049 -79.4962 123.391 149.341 34.9677 ENERGY: 366650 2789.4353 12092.8818 6325.3697 250.8739 -122694.8589 2084.1031 707.5827 0.0000 30756.6414 -67687.9710 299.5036 -67471.2098 -67475.6701 300.3840 54.7765 76.9523 458707.9602 10.7407 12.0972 TCL: membrane dimensions at step 115700: {16.2556609198 -15.3584597257} TCL: Waters to push Up: 4435 4453 4768 4834 4840 4888 4900 4915 4999 5020 5056 5086 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16053 16086 16215 18952 19018 19126 19270 19390 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 26311 27397 28984 30867 30945 32708 36642 36720 39217 40486 40930 44644 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4705 4741 4771 4777 4855 4960 4966 4996 5068 5221 5323 5569 5584 9855 9906 10188 10287 10341 10350 10353 10383 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 14994 15066 15282 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16077 16083 18964 19030 19060 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19717 19744 19771 19861 19900 20764 20989 21346 22699 22978 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 36856 37195 38197 39331 39643 39715 39739 39829 40024 40126 43387 43858 44842 44932 45217 45253 TCL: Reassign waters to push at step: 115700 PRESSURE: 366700 87.7559 -47.557 -212.904 89.6865 -175.192 -109.54 -298.72 135.288 -418.785 GPRESSURE: 366700 102.538 67.5368 -314.081 74.8688 -169.725 -131.566 -248.907 190.214 -370.152 PRESSAVG: 366700 2.21342 125.753 -198.438 321.164 -95.9752 -133.048 -173.609 171.452 -3.03467 GPRESSAVG: 366700 -7.20453 121.382 -196.088 322.171 -92.8357 -138.305 -170.491 181.82 9.45622 ENERGY: 366700 2750.7003 12002.7104 6353.2467 247.8572 -122505.5831 1924.0905 727.6599 0.0000 30780.5165 -67718.8016 299.7361 -67503.7571 -67505.3803 299.3601 -168.7405 -145.7795 458622.7740 -32.2655 -30.1947 PRESSURE: 366750 479.023 -252.05 -86.8169 -243.632 295.242 172.494 26.8534 4.20508 185.543 GPRESSURE: 366750 520.233 -273.519 -266.66 -251.106 279.074 109.719 12.4933 118.463 244.199 PRESSAVG: 366750 -5.9275 -109.031 -164.23 -40.0879 55.8098 -5.74887 -168.726 -6.79446 85.1458 GPRESSAVG: 366750 12.0948 -115.991 -168.87 -32.6459 46.5149 9.67596 -174.353 -2.68006 75.6109 ENERGY: 366750 2776.2953 11959.0764 6305.1684 238.0497 -122484.9103 2014.0225 710.0884 0.0000 30855.0357 -67627.1738 300.4617 -67410.5462 -67413.1460 300.4305 319.9360 347.8354 458310.6872 45.0094 44.7402 TCL: membrane dimensions at step 115800: {16.2457590876 -15.3662704779} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 14871 14880 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16053 16086 16215 18952 19126 19270 19390 19528 19636 19711 19837 20017 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26311 27397 28984 30867 30945 32708 36642 36720 39217 40930 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4705 4729 4741 4771 4777 4855 4960 4966 4996 5068 5221 5323 5569 5584 9855 9906 10188 10287 10341 10350 10353 10383 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14919 14949 14955 14994 15282 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15909 15984 16068 16074 16077 18964 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19546 19678 19717 19744 19771 19861 19900 20764 20989 21346 22699 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 30897 32765 32822 32855 34603 34726 34732 36588 36657 36723 37195 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45217 45253 TCL: Reassign waters to push at step: 115800 PRESSURE: 366800 421.463 -50.5344 77.5999 -347.362 -78.9522 231.312 217.142 -81.1339 -587.298 GPRESSURE: 366800 315.446 -99.9432 69.8674 -266.371 -32.1924 32.569 299.766 -31.2406 -462.06 PRESSAVG: 366800 -18.5948 20.0033 -133.791 -113.882 -2.585 144.071 -24.0063 -128.137 -24.4897 GPRESSAVG: 366800 -31.6821 20.1793 -135.107 -122.363 -5.86132 127.899 -16.0081 -125.534 -13.9413 ENERGY: 366800 2751.2815 12186.9034 6321.0369 251.6372 -122495.7711 1909.9135 731.3398 0.0000 30799.9270 -67543.7318 299.9251 -67331.6321 -67314.6196 299.5173 -81.5957 -59.6020 459018.7713 -15.2232 -17.1616 PRESSURE: 366850 122.011 188.015 416.919 -160.557 -199.805 -19.9295 239.009 -371.016 663.615 GPRESSURE: 366850 200.102 223.599 487.318 -53.2346 -206.272 131.181 244.355 -183.673 620.232 PRESSAVG: 366850 12.2243 373.324 42.3259 16.7375 25.6031 351.367 27.0658 -7.71882 37.445 GPRESSAVG: 366850 14.7605 380.025 41.4893 25.1804 34.1437 357.299 28.3078 -14.067 25.2378 ENERGY: 366850 2776.5480 12145.9302 6297.3910 250.4634 -122071.1574 1570.4316 726.4935 0.0000 30840.4443 -67463.4555 300.3196 -67246.0442 -67247.2996 300.7765 195.2738 204.6873 458952.6133 25.0908 24.7140 TCL: membrane dimensions at step 115900: {16.2069129223 -15.3575311085} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5533 5611 5713 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 16053 16215 18952 19126 19132 19270 19390 19636 19711 19837 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26311 27397 28291 28984 30867 30945 32708 36642 36720 39217 40930 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4705 4729 4771 4777 4855 4939 4960 4966 4996 5068 5221 5323 5569 5584 9855 9906 10188 10287 10341 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14919 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16077 18964 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19477 19678 19717 19744 19771 19861 19900 20764 20989 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 37606 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 45217 45253 TCL: Reassign waters to push at step: 115900 PRESSURE: 366900 -370.568 -84.8855 125.424 -112.502 -51.1112 415.07 74.163 61.8256 144.991 GPRESSURE: 366900 -284.756 -101.166 157.191 -136.196 17.6108 289.666 -23.2005 -23.7699 137.764 PRESSAVG: 366900 10.1416 221.826 291.232 -12.8069 -134.182 340.653 152.994 -53.0535 63.1744 GPRESSAVG: 366900 17.3909 216.568 295.039 -22.606 -141.917 334.494 156.754 -51.5207 68.2953 ENERGY: 366900 2760.5567 12111.2508 6302.0979 251.1659 -122326.8037 1732.2919 748.3381 0.0000 31016.9580 -67404.1443 302.0385 -67185.4010 -67188.1104 301.2648 -92.2293 -43.1272 458554.5745 -20.2885 -18.7436 PRESSURE: 366950 -338.856 273.305 -12.6988 317.744 -90.1138 300.631 -111.464 203.226 -507.573 GPRESSURE: 366950 -423.49 261.315 -18.8859 294.963 -22.8512 260.645 -75.0365 11.7049 -388.011 PRESSAVG: 366950 -53.6239 77.7295 124.673 126.877 27.5667 105.212 103.581 -163.764 43.1225 GPRESSAVG: 366950 -65.9098 79.9203 130.279 120.313 28.6013 112.751 99.0898 -170.511 48.7132 ENERGY: 366950 2797.8667 12049.1859 6306.4737 276.7897 -122375.9536 1862.2161 734.0945 0.0000 30930.7197 -67418.6074 301.1987 -67200.2061 -67202.3372 301.5359 -312.1810 -278.1173 458630.6717 5.6884 3.8016 TCL: membrane dimensions at step 116000: {16.2283290298 -15.3604341096} TCL: Waters to push Up: 4435 4453 4768 4834 4840 4888 4900 4915 4999 5020 5056 5086 5218 5281 5284 5329 5422 5533 5611 5713 5800 5827 5836 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15882 16086 16215 18952 19018 19126 19270 19390 19636 19711 19837 20017 20071 20485 20545 20818 23452 23800 25804 25852 25921 26311 27397 28984 30867 30945 32708 36642 36720 39217 40486 40930 44644 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4624 4651 4654 4681 4771 4777 4855 4939 4960 4966 4996 5068 5323 5569 5584 5809 9855 9906 10188 10287 10341 10350 10353 10371 10383 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15909 15984 16032 16068 16077 18964 19000 19021 19030 19060 19177 19183 19195 19234 19246 19276 19333 19357 19411 19477 19678 19717 19744 19771 19861 20764 20989 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 39331 39643 39715 39739 39829 40024 43387 43858 44842 44932 45217 45253 TCL: Reassign waters to push at step: 116000 WRITING COORDINATES TO DCD FILE AT STEP 367000 WRITING COORDINATES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 367000 457.859 105.563 39.5072 -42.1634 287.875 -124.692 -3.71528 -160.1 39.4541 GPRESSURE: 367000 413.216 181.384 -21.4826 1.35675 380.762 53.919 85.9241 -143.643 36.4662 PRESSAVG: 367000 -54.247 66.2269 -35.9094 32.1857 41.7977 20.5564 -98.5516 8.65496 -32.6365 GPRESSAVG: 367000 -48.3714 66.6106 -33.964 45.1782 42.5715 22.4661 -99.7279 3.93798 -37.9799 TIMING: 367000 CPU: 3263.86, 0.0280259/step Wall: 3263.86, 0.0280259/step, 1.05097 hours remaining, 88118 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 367000 2816.9329 12076.0416 6322.1169 252.8461 -122095.6034 1840.9406 719.3101 0.0000 30639.5865 -67427.8287 298.3637 -67211.0120 -67209.9573 300.1526 261.7294 276.8148 458016.8974 -15.0286 -14.5933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 367000 PRESSURE: 367050 -147.857 112.174 -250.148 -166.048 -203.637 204.717 -390.979 129.45 480.58 GPRESSURE: 367050 -206.55 -25.7846 -268.187 -184.82 -105.141 335.545 -460.201 147.478 507.727 PRESSAVG: 367050 53.9788 219.72 -117.698 -34.5717 -19.7502 69.656 -182.885 17.7748 77.7034 GPRESSAVG: 367050 50.612 212.253 -122.747 -31.8065 -14.0181 72.9814 -182.454 28.9839 69.4817 ENERGY: 367050 2779.9346 12010.5661 6303.1798 262.1628 -122248.5131 1883.7503 708.0498 0.0000 30851.7457 -67449.1239 300.4297 -67232.4924 -67232.3872 300.5364 43.0288 65.3455 457712.8454 37.3107 35.3585 TCL: membrane dimensions at step 116100: {16.2048110574 -15.3055285611} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5533 5611 5713 5737 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15882 16215 18952 19126 19270 19390 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 26311 27397 27763 28984 30867 30945 32708 32819 36642 36720 39217 40486 40930 44644 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4576 4585 4624 4651 4654 4681 4705 4741 4771 4777 4855 4939 4948 4960 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14919 14949 14994 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15711 15756 15909 15984 16068 16074 16077 18964 19000 19021 19030 19060 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19717 19744 19771 19861 20989 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 40024 43387 43858 44842 44932 45217 45253 TCL: Reassign waters to push at step: 116100 PRESSURE: 367100 -201.318 236.089 -213.087 225.375 232.468 271.571 -396.939 -29.0941 73.5713 GPRESSURE: 367100 -253.836 73.3869 -140.361 339.618 301.987 326.315 -418.94 -97.1972 106.473 PRESSAVG: 367100 -28.2857 278.121 -176.746 128.124 35.2147 112.768 -445.92 -76.8923 15.397 GPRESSAVG: 367100 -31.7565 282.004 -169.687 122.086 22.8666 113.547 -456.127 -81.3887 22.5783 ENERGY: 367100 2749.4980 12056.7284 6377.5651 275.3666 -122362.4073 1809.0200 731.0619 0.0000 30870.8128 -67492.3546 300.6154 -67274.2636 -67282.4676 300.3287 34.9069 51.5413 457837.4953 7.4420 4.5628 PRESSURE: 367150 -318.035 -44.124 -151.526 40.1286 119.588 365.676 -253.688 62.3217 -194.073 GPRESSURE: 367150 -273.364 31.8979 -118.991 158.63 158.452 400.479 -345.659 60.9322 -192.214 PRESSAVG: 367150 20.8062 105.067 -172.085 182.365 20.074 308.545 -305.523 -1.33739 -103.475 GPRESSAVG: 367150 25.2712 99.5758 -186.342 180.455 25.2292 306.64 -291.492 6.09425 -107.193 ENERGY: 367150 2765.1390 12051.2451 6362.5751 256.7089 -122252.8335 1717.9652 750.5563 0.0000 30883.5301 -67465.1138 300.7392 -67251.1641 -67245.0973 300.4369 -130.8400 -102.3752 457832.8655 -20.8648 -18.8975 TCL: membrane dimensions at step 116200: {16.2525736756 -15.3032420129} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5836 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14982 15054 15120 15132 15165 15324 15582 15633 15804 15882 16053 16215 18952 19018 19126 19132 19390 19636 19711 19837 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 26311 27763 28984 30834 30867 30945 32708 32819 36642 36720 39217 40486 40930 44644 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4582 4585 4591 4624 4651 4654 4681 4771 4777 4855 4939 4960 4966 4996 5068 5221 5323 5569 5584 5809 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15909 15984 16068 16074 16077 18964 19030 19060 19177 19183 19195 19234 19246 19276 19288 19333 19357 19411 19678 19717 19744 19771 19861 20764 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 37195 38197 39331 39643 39715 39739 39829 43387 43858 44932 45217 45253 TCL: Reassign waters to push at step: 116200 PRESSURE: 367200 71.5963 334.092 107.819 235.32 -105.023 -296.669 264.273 36.2243 453.782 GPRESSURE: 367200 15.7132 371.028 -21.9981 174.995 -49.7339 -210.318 313.303 55.8939 513.892 PRESSAVG: 367200 27.8273 107.519 5.65136 117.097 78.0826 -66.9462 64.2633 -42.6902 -66.6277 GPRESSAVG: 367200 27.8455 101.573 3.5062 121.014 76.0083 -65.1727 59.462 -49.8093 -59.8548 ENERGY: 367200 2753.8200 12001.8450 6331.3093 248.7250 -122450.8161 1998.6510 718.7434 0.0000 30824.7465 -67572.9759 300.1668 -67356.3937 -67360.6349 300.3922 140.1185 159.9572 458642.5259 13.0941 14.6663 PRESSURE: 367250 222.037 492.313 -261.108 311.065 -38.8411 -513.434 342.646 31.3036 444.402 GPRESSURE: 367250 295.499 375.811 -387.345 305.707 -33.3105 -546.217 245.576 -12.5387 439.878 PRESSAVG: 367250 37.4546 402.809 -203.34 231.397 -41.1409 -330.157 266.242 181.269 63.104 GPRESSAVG: 367250 39.8103 407.004 -200.32 226.52 -37.0404 -334.85 270.231 192.375 63.2022 ENERGY: 367250 2787.0536 12075.0210 6298.5295 248.2729 -122382.2297 1959.7508 737.3001 0.0000 30749.0800 -67527.2218 299.4299 -67310.4468 -67313.2795 300.0434 209.1992 234.0223 458271.7887 19.8059 21.9907 TCL: membrane dimensions at step 116300: {16.3390096322 -15.3272460982} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14982 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 16053 16086 16215 18952 19018 19126 19390 19525 19636 19711 19837 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 26311 27763 28291 28984 30867 30945 32708 36642 36720 39217 40930 44644 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4624 4651 4654 4681 4705 4729 4741 4771 4777 4855 4939 4960 4966 4996 5068 5221 5323 5569 5584 9855 9906 9939 9945 10188 10287 10341 10350 10353 10371 10383 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15066 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15909 15984 16068 16074 16077 16083 18964 19000 19030 19060 19177 19183 19195 19234 19246 19276 19288 19333 19357 19411 19477 19678 19717 19744 19771 19900 20764 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 43387 43858 44842 45253 TCL: Reassign waters to push at step: 116300 PRESSURE: 367300 605.827 142.264 -473.564 221.412 224.209 -170.442 -219.524 -69.6511 -767.883 GPRESSURE: 367300 542.237 112.83 -499.897 291.403 206.357 -105.119 -156.905 -0.771109 -653.914 PRESSAVG: 367300 65.4148 315.945 -205.908 258.881 -20.6012 -186.755 251.634 148.188 -53.1112 GPRESSAVG: 367300 70.58 318.898 -201.971 252.233 -16.812 -177.428 234.915 129.703 -60.4136 ENERGY: 367300 2808.0189 11950.2969 6348.8369 264.4133 -122428.0495 1985.4756 716.3400 0.0000 30811.8141 -67542.8538 300.0408 -67329.2586 -67320.8568 299.5285 20.7178 31.5601 457830.1605 -2.7658 -2.2152 PRESSURE: 367350 -334.53 120.379 -112.638 330.034 295.789 128.976 -221.983 102.073 312.088 GPRESSURE: 367350 -240.047 188.423 -97.1007 207.971 286.137 87.1275 -197.045 194.331 311.072 PRESSAVG: 367350 -33.413 -4.18127 -210.294 121.548 33.0207 -11.4944 -93.2152 -1.22582 2.69381 GPRESSAVG: 367350 -29.7911 -12.8613 -211.264 121.644 29.025 -23.5828 -80.7171 8.13067 7.1009 ENERGY: 367350 2747.8353 12026.4989 6396.3207 255.2179 -122340.8529 1853.8496 718.4111 0.0000 30868.3859 -67474.3336 300.5917 -67257.6293 -67262.4962 299.9398 91.1158 119.0537 458892.4540 0.7672 2.1116 LDB: TIME 3284.02 LOAD: AVG 2.60476 MAX 2.72506 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693945 LDB: TIME 3284.02 LOAD: AVG 2.60476 MAX 2.65654 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.693945 TCL: membrane dimensions at step 116400: {16.3075523246 -15.3089359189} TCL: Waters to push Up: 4435 4453 4768 4834 4840 4888 4900 4915 4999 5020 5056 5086 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14982 15054 15120 15132 15165 15324 15582 15633 15804 15882 16053 16215 18952 19018 19126 19132 19390 19636 19711 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 26311 27763 28984 30867 30945 32708 36642 36720 39217 40930 44644 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4576 4585 4591 4624 4651 4654 4681 4729 4741 4771 4777 4855 4939 4960 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9906 9939 9945 10188 10287 10350 10353 10371 10383 10455 10461 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15177 15282 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15909 15984 16068 16074 16077 18964 19000 19030 19060 19177 19183 19195 19234 19246 19276 19333 19357 19411 19477 19678 19717 19744 19771 19861 21346 22699 24928 24979 25423 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 43387 43858 44842 44932 45217 45253 TCL: Reassign waters to push at step: 116400 PRESSURE: 367400 -91.6578 -20.4299 554.31 -34.1932 -127.806 74.5351 93.8196 -11.5511 129.989 GPRESSURE: 367400 -28.5156 -93.1226 469.527 -38.8033 2.65845 99.9488 48.331 53.0169 45.1114 PRESSAVG: 367400 67.1794 -93.457 112.37 28.5354 98.708 -66.7742 -225 -81.6707 -16.9894 GPRESSAVG: 367400 68.2913 -91.0428 115.47 33.498 91.4065 -72.2228 -235.858 -79.2865 -17.2169 ENERGY: 367400 2717.8202 11810.5127 6301.8825 249.1785 -121990.2782 1691.2452 734.8454 0.0000 30919.3390 -67565.4545 301.0879 -67353.1149 -67343.3182 300.1254 -29.8249 6.4181 459012.1853 49.6327 47.4936 PRESSURE: 367450 275.996 -207.695 601.156 -239.928 81.86 393.398 208.993 -125.952 12.6138 GPRESSURE: 367450 237.126 -177.325 584.481 -269.259 73.7596 423.835 133.192 -300.176 139.753 PRESSAVG: 367450 -0.157177 72.5992 491.188 73.9103 33.7045 177.462 14.6077 -155.525 -26.4041 GPRESSAVG: 367450 0.471549 69.5106 490.32 81.826 34.8248 188.175 17.4405 -162.86 -26.9395 ENERGY: 367450 2695.9040 11989.6065 6293.3302 268.9931 -122097.4265 1794.7411 722.0590 0.0000 30778.8978 -67553.8949 299.7203 -67340.0086 -67335.7676 300.1390 123.4901 150.2128 458991.7194 2.3811 2.7856 TCL: membrane dimensions at step 116500: {16.3069866584 -15.2341476389} TCL: Waters to push Up: 4435 4453 4669 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15882 16053 16086 16215 18952 19018 19126 19270 19390 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 26311 27763 28291 28984 30867 30945 32708 36642 36720 39217 40930 44644 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4585 4624 4651 4654 4681 4705 4741 4771 4777 4855 4939 4948 4960 4966 4996 5068 5221 5323 5569 5584 5809 9855 9906 9939 10188 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15177 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15909 15984 16068 16077 18964 19000 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19717 19744 19771 20659 20764 21346 22699 24928 24979 25423 25849 26110 26497 27346 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 37195 38197 39331 39643 39715 39739 39829 40126 43387 43858 44842 45217 45253 TCL: Reassign waters to push at step: 116500 PRESSURE: 367500 98.0702 -231.282 275.948 -442.628 268.164 440.12 136.845 75.8907 152.559 GPRESSURE: 367500 143.16 -244.406 417.668 -401.775 336.004 333.367 206.784 9.37812 175.033 PRESSAVG: 367500 28.2686 16.0417 329.659 -70.2426 -64.2669 355.349 101.869 -136.633 65.5518 GPRESSAVG: 367500 26.0768 18.9351 326.164 -82.0983 -62.7156 345.012 104.081 -129.457 74.2849 TIMING: 367500 CPU: 3277.93, 0.0281448/step Wall: 3277.93, 0.0281448/step, 1.05152 hours remaining, 87856 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 367500 2763.5307 11909.1793 6302.3680 260.2467 -122316.3442 1879.1154 711.2135 0.0000 30838.3013 -67652.3893 300.2988 -67435.6593 -67442.0224 299.3214 172.9310 218.0655 457961.1027 9.8511 12.5487 PRESSURE: 367550 -80.4971 414.334 -201.66 166.859 293.31 -136.6 -88.5601 -59.9471 -29.6579 GPRESSURE: 367550 -75.6343 409.722 -283.532 -10.609 376.487 -111.965 27.0919 70.2664 -50.6686 PRESSAVG: 367550 43.3849 299.997 50.7414 18.5382 -73.9995 172.856 73.2935 -19.1379 72.1587 GPRESSAVG: 367550 47.434 300.53 55.7402 21.1511 -70.2564 178.45 76.009 -14.5998 60.3489 ENERGY: 367550 2780.5270 11910.7484 6317.3278 255.4858 -122321.1807 1923.7381 736.0590 0.0000 30884.8423 -67512.4524 300.7520 -67295.1675 -67305.5875 299.9365 61.0516 83.3946 458221.8141 13.8480 12.5088 TCL: membrane dimensions at step 116600: {16.2800860604 -15.2031194164} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14982 15054 15120 15132 15165 15225 15324 15582 15588 15633 15804 15882 16053 16215 18952 19018 19126 19270 19390 19636 19711 19837 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 26311 27397 28984 30867 30945 32708 36642 36720 39217 40930 43003 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4585 4624 4651 4654 4681 4705 4771 4777 4855 4948 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9906 9939 10188 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15282 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15909 15984 16068 16077 16083 18964 19000 19021 19030 19060 19177 19183 19195 19234 19246 19276 19333 19357 19411 19477 19678 19717 19744 19771 19861 20764 21346 22699 24928 24979 25423 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 37195 38197 39331 39643 39715 39739 39829 43387 43858 44842 45217 45253 TCL: Reassign waters to push at step: 116600 PRESSURE: 367600 204.3 383.82 -149.939 213.56 -403.908 -2.41291 -169.805 526.805 321.265 GPRESSURE: 367600 279.873 197.704 0.501857 160.454 -337.727 -74.5006 -288.149 552.31 319.92 PRESSAVG: 367600 -11.9074 330.182 -119.863 146.605 16.6395 -153.99 -74.3765 177.364 7.58272 GPRESSAVG: 367600 -13.3734 323.052 -117.651 149.327 10.3748 -166.005 -74.3707 180.208 11.6508 ENERGY: 367600 2779.8739 11877.0739 6380.4689 254.1404 -122152.2401 1889.1327 689.0489 0.0000 30834.9902 -67447.5112 300.2665 -67233.1373 -67232.3687 300.1849 40.5523 87.3553 458393.3445 4.1050 2.8841 PRESSURE: 367650 -66.1995 24.9096 40.5203 -12.9585 -574.201 -194.164 -158.421 343.128 -25.1182 GPRESSURE: 367650 -15.1611 -5.86438 58.5692 -69.4529 -540.193 -215.778 -275.53 399.387 -58.6423 PRESSAVG: 367650 14.8721 34.5252 28.745 -51.9195 28.387 -185.503 -82.1366 378.686 2.76635 GPRESSAVG: 367650 11.1546 37.087 19.3314 -59.7193 33.9148 -174.721 -93.6339 376.987 -2.38972 ENERGY: 367650 2706.8649 11991.2604 6340.1323 288.9318 -122199.9065 1802.1248 712.8499 0.0000 30987.9547 -67369.7877 301.7561 -67151.6634 -67163.4507 300.4822 -221.8396 -204.6656 458538.1677 15.3418 14.2266 TCL: membrane dimensions at step 116700: {16.291636608 -15.1986139844} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15882 16053 16215 18952 19018 19126 19270 19390 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 26260 26311 27397 27763 28984 30867 30945 32708 36642 36720 39217 40486 40930 43003 44644 45778 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4537 4585 4624 4651 4654 4681 4705 4771 4777 4855 4948 4960 4966 4996 5068 5113 5221 5323 5554 5569 5584 5809 9855 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14919 14949 14994 15177 15282 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15909 16068 16074 16077 16083 18964 19000 19021 19030 19060 19177 19183 19195 19234 19246 19276 19288 19333 19357 19411 19678 19717 19744 19771 19861 20764 21346 22699 24928 24979 25423 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 43387 43858 44842 45253 TCL: Reassign waters to push at step: 116700 PRESSURE: 367700 -213.876 404.799 50.007 499.409 -137.101 -124.25 -9.28366 -94.714 191.927 GPRESSURE: 367700 -144.461 432.929 136.036 465.119 -75.4672 -204.528 -143.528 2.64829 136.889 PRESSAVG: 367700 27.1038 39.1171 -125.507 79.7784 -119.131 -169.839 -261.934 95.2918 -99.3283 GPRESSAVG: 367700 21.9409 45.0477 -121.321 77.0551 -110.088 -178.498 -254.235 99.5339 -91.4565 ENERGY: 367700 2777.7640 12014.4702 6354.1336 263.4537 -122197.1692 1665.1231 719.6985 0.0000 30925.4987 -67477.0275 301.1479 -67263.2257 -67258.0577 301.2803 -53.0167 -27.6797 458672.5760 -63.7851 -59.8678 PRESSURE: 367750 -26.3938 38.2777 37.7055 -26.2111 -372.897 147.425 -27.9916 -93.3228 317.533 GPRESSURE: 367750 28.6376 133.952 72.276 -161.368 -394.838 141.092 -33.0611 -21.1987 413.156 PRESSAVG: 367750 25.2057 145.938 38.0803 105.524 112.515 13.1976 -83.8671 -64.8267 17.5975 GPRESSAVG: 367750 30.9491 140.397 31.8181 122.062 100.212 10.2543 -73.8432 -70.7139 19.632 ENERGY: 367750 2746.2199 11955.9345 6362.9012 258.5156 -122015.1707 1584.2431 710.4701 0.0000 30899.1852 -67497.7012 300.8916 -67288.1283 -67268.5390 300.2776 -27.2529 15.6519 458215.2991 51.7726 50.2643 TCL: membrane dimensions at step 116800: {16.3166829259 -15.2255501761} TCL: Waters to push Up: 4435 4453 4630 4669 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15882 16053 16215 18952 19018 19126 19132 19270 19390 19636 19711 20071 20485 20545 20818 23452 23800 25804 25852 25921 26311 26512 27397 27916 28984 30867 30945 32708 36642 36720 39217 40930 43003 44644 47149 TCL: Waters to push Down: 4444 4468 4480 4537 4585 4624 4651 4654 4681 4705 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 9855 9906 9939 10188 10287 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15282 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16077 16083 19000 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19678 19717 19744 19771 19861 20764 21346 22699 24928 24979 25393 25423 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 40126 43387 43858 44932 45217 45253 45322 TCL: Reassign waters to push at step: 116800 PRESSURE: 367800 47.8366 582.196 197.157 574.679 90.782 245.028 271.14 -182.841 -124.081 GPRESSURE: 367800 137.176 576.109 192.537 557.803 246.698 400.44 190.895 -164.995 -263.04 PRESSAVG: 367800 -14.0797 407.868 -83.4219 371.842 -67.9323 203.784 -39.3886 -154.656 7.1759 GPRESSAVG: 367800 -16.2764 406.892 -91.2217 360.303 -65.0383 203.754 -45.2454 -161.681 6.88037 ENERGY: 367800 2706.7550 12108.6317 6363.5362 243.1552 -122256.3227 1843.5019 727.2485 0.0000 30760.8018 -67502.6923 299.5441 -67286.6866 -67289.3746 300.1639 4.8460 40.2777 457607.7175 -24.9454 -24.8114 PRESSURE: 367850 370.796 266.576 135.529 402.054 -163.563 186.783 227.748 -111.287 -175.614 GPRESSURE: 367850 403.925 377.358 47.0405 484.676 -187.896 384.985 161.388 -79.6084 -91.2527 PRESSAVG: 367850 50.736 259.996 27.0958 320.873 57.2256 241.551 93.1016 -139.264 21.0496 GPRESSAVG: 367850 50.5788 249.022 40.2359 326.882 57.5092 255.099 84.3063 -139.007 27.1435 ENERGY: 367850 2795.7893 11917.6930 6392.9439 246.6058 -122203.9125 1802.5300 711.0619 0.0000 30543.0281 -67794.2606 297.4234 -67576.7027 -67581.6908 299.3145 10.5395 41.5920 457121.9457 43.0037 45.0772 TCL: membrane dimensions at step 116900: {16.3112759731 -15.203399452} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5533 5611 5713 5740 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15582 15633 15804 15882 16053 16215 18952 19018 19126 19132 19270 19390 19636 19837 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 26311 26512 27397 28984 30867 30945 36642 36720 39217 40486 40930 43003 44644 45778 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4537 4576 4585 4624 4651 4654 4681 4705 4771 4777 4855 4960 4966 4996 5068 5221 5323 5569 5584 9855 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15909 15984 16068 16077 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 20764 21346 22699 24928 24979 25393 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 43387 43858 44842 45217 45253 45322 TCL: Reassign waters to push at step: 116900 PRESSURE: 367900 -103.693 -241.012 220.163 -275.813 63.1495 205.117 94.0305 49.9701 74.8616 GPRESSURE: 367900 -3.73569 -252.96 220.732 -301.243 -54.9423 104.653 135.907 78.1311 132.554 PRESSAVG: 367900 18.0943 101.713 116.677 161.229 22.5034 198.759 111.22 -32.0284 28.7368 GPRESSAVG: 367900 26.1602 124.029 109.077 157.077 17.4579 188.346 117.911 -31.2175 23.6384 ENERGY: 367900 2768.9276 12216.5596 6382.8110 242.1956 -122547.8661 1960.1518 733.3676 0.0000 30431.4393 -67812.4137 296.3368 -67595.8463 -67599.9073 298.4080 11.4393 24.6252 457154.9943 23.1115 22.4188 PRESSURE: 367950 81.3919 88.6469 -85.468 326.067 -126.691 70.822 -261.032 19.8782 -185.006 GPRESSURE: 367950 -14.2105 80.989 -219.281 295.359 41.1495 198.177 -197.499 -30.7801 -142.01 PRESSAVG: 367950 -15.2785 -20.3062 -34.4896 94.1158 -82.5433 32.3112 -190.711 -18.133 101.447 GPRESSAVG: 367950 -27.4717 -36.7982 -41.3227 92.6336 -76.2101 31.0537 -178.688 -25.8877 102.798 ENERGY: 367950 2730.7063 12040.3959 6270.8416 257.1791 -122229.5505 1636.9648 742.9932 0.0000 30684.6750 -67865.7947 298.8028 -67653.2894 -67643.1967 299.2948 -76.7681 -38.3571 457640.9596 1.2084 -0.2946 TCL: membrane dimensions at step 117000: {16.3051548712 -15.1606302684} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5737 5740 5800 5827 5836 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 16053 16215 18952 19018 19126 19132 19270 19390 19636 20071 20485 20545 20818 23452 23800 25804 25852 25921 26260 26311 27397 28984 30867 30945 32708 36642 36720 39217 40930 43003 44644 45778 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4576 4585 4624 4651 4654 4681 4705 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 9855 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15282 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 16068 16074 16077 19000 19030 19060 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 20764 21346 22699 24928 24979 25393 25423 25849 26110 26497 27346 27514 28240 30876 30882 30897 32765 32822 32855 34603 34726 34732 36588 36657 36723 38197 38242 39331 39643 39715 39739 39829 43387 43858 45253 45322 TCL: Reassign waters to push at step: 117000 PRESSURE: 368000 25.1357 -517.284 284.518 -84.1953 671.502 7.97014 21.1964 13.603 422.017 GPRESSURE: 368000 114.167 -516.118 304.821 125.973 617.576 -36.2947 -89.5886 -55.8782 446.954 PRESSAVG: 368000 -76.0544 -158.198 -84.4913 192.372 43.9591 -79.9237 -309.219 -159.649 65.8472 GPRESSAVG: 368000 -68.5071 -152.866 -85.115 191.304 46.5704 -80.1763 -307.724 -148.539 56.3803 TIMING: 368000 CPU: 3291.95, 0.028035/step Wall: 3291.95, 0.028035/step, 1.04353 hours remaining, 88018 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 368000 2776.5814 12002.1046 6294.4626 250.7937 -122512.0941 1927.5786 718.5827 0.0000 30636.3501 -67905.6404 298.3322 -67691.8058 -67686.7620 298.6609 372.8848 392.8991 457060.4992 11.2507 11.4812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 368000 WRITING COORDINATES TO DCD FILE AT STEP 368000 WRITING COORDINATES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 368050 -340.925 163.474 444.375 388.309 179.839 -649.91 44.8685 12.5107 -74.8249 GPRESSURE: 368050 -402.502 211.408 290.487 219.375 247.075 -534.993 52.3266 19.898 -55.8763 PRESSAVG: 368050 52.7137 -39.7482 249.22 357.851 -36.0898 -355.476 -62.1307 -60.1852 -35.166 GPRESSAVG: 368050 47.8463 -40.2847 257.383 358.473 -42.9893 -354.654 -71.9143 -59.5465 -30.7149 ENERGY: 368050 2840.2068 12103.1187 6358.5794 262.5669 -122605.0633 2013.6140 731.4683 0.0000 30439.3784 -67856.1308 296.4141 -67638.9661 -67647.6047 298.7036 -78.6370 -70.4343 457393.6561 -6.1807 -8.6193 TCL: membrane dimensions at step 117100: {16.2863371688 -15.1850756928} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5533 5611 5713 5740 5800 5827 5836 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 16053 16215 18952 19018 19126 19390 19636 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 28984 30834 30867 30945 36642 36720 39217 40930 43003 44644 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4537 4576 4585 4651 4654 4681 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 5809 9855 9906 9939 10188 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15282 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 16068 16077 16083 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19678 19717 19744 19771 20764 20989 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 30897 32765 32822 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 43387 43858 45253 45322 TCL: Reassign waters to push at step: 117100 PRESSURE: 368100 -479.304 0.445503 -122.754 -194.916 -651.516 -282.554 -242.039 207.21 -330.657 GPRESSURE: 368100 -413.171 68.7224 -8.33023 -271.066 -627.001 -263.865 -280.529 170.447 -337.225 PRESSAVG: 368100 -17.4546 109.883 308.709 97.9466 73.544 -435.773 0.168481 202.175 -59.0289 GPRESSAVG: 368100 -22.6459 107.376 313.487 97.4707 75.094 -430.129 -4.85136 204.875 -61.5806 ENERGY: 368100 2797.9811 12015.5349 6318.5480 251.4340 -121911.7272 1396.0205 730.6679 0.0000 30721.8216 -67679.7192 299.1645 -67464.0374 -67464.2097 298.0303 -487.1590 -459.1326 458369.5312 -0.9798 -3.0442 PRESSURE: 368150 392.65 216.158 229.883 104.402 132.261 547.019 301.809 207.312 364.799 GPRESSURE: 368150 426.612 178.607 124.866 137.132 239.194 585.401 89.7809 68.352 312.629 PRESSAVG: 368150 -53.9961 110.686 92.0803 -50.9594 -50.8897 -97.1581 83.7208 -3.72709 55.9463 GPRESSAVG: 368150 -55.2458 105.355 82.3821 -43.477 -50.5302 -100.226 74.1684 -10.1463 55.3785 ENERGY: 368150 2769.2786 12057.2163 6338.1124 241.1868 -122151.6026 1799.4645 736.3196 0.0000 30601.7141 -67608.3103 297.9949 -67390.4519 -67398.7147 299.4982 296.5700 326.1449 457951.7420 -16.3132 -16.7992 TCL: membrane dimensions at step 117200: {16.306203878 -15.1437124309} TCL: Waters to push Up: 4435 4453 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5533 5611 5713 5740 5800 5827 5836 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 14871 14880 14925 14982 15054 15120 15132 15165 15225 15324 15804 15828 15882 15990 16086 16215 18952 19018 19126 19132 19270 19390 19636 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 26311 27397 27763 28984 30867 30945 32708 36642 36720 39217 40930 43003 44644 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4522 4537 4585 4651 4654 4681 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 5809 9855 9906 10188 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15282 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15984 16068 16077 16083 19000 19030 19060 19147 19177 19183 19195 19234 19246 19276 19288 19333 19357 19411 19678 19744 19771 20764 20989 21346 22699 24928 24979 25423 26110 26497 27346 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 43387 43858 45217 45253 45322 TCL: Reassign waters to push at step: 117200 PRESSURE: 368200 -152.018 225.105 -27.9727 194.499 -230.561 367.958 122.599 -209.693 140.928 GPRESSURE: 368200 -104.045 240.858 106.001 89.5888 -293.219 559.477 135.768 -311.212 203.463 PRESSAVG: 368200 39.6928 229.865 -6.5686 193.373 9.01965 414.248 78.5362 -119.148 15.389 GPRESSAVG: 368200 46.5584 236.08 -0.718838 186.84 0.839846 402.013 88.5709 -107.891 11.4236 ENERGY: 368200 2740.2216 11907.6921 6291.2914 247.3675 -122034.4300 1616.2403 723.1382 0.0000 30900.6172 -67607.8617 300.9056 -67390.3624 -67397.9372 299.4646 -80.5503 -64.6002 458250.0237 21.3671 19.6073 PRESSURE: 368250 -77.2515 169.025 134.157 40.7312 258.454 -14.3877 149.675 -119.15 -396.619 GPRESSURE: 368250 -33.1816 203.011 169.43 102.077 277.65 71.8831 195.187 -204.573 -407.975 PRESSAVG: 368250 -115.317 273.24 50.2421 196.34 12.0202 212.993 137.849 -78.4821 -13.1455 GPRESSAVG: 368250 -116.254 273.211 44.8352 199.694 5.55554 218.159 128.397 -81.3049 -13.8408 ENERGY: 368250 2804.7043 11978.1665 6320.2189 244.0981 -122090.1948 1710.8790 722.1198 0.0000 30755.6032 -67554.4050 299.4935 -67336.4732 -67345.6109 299.3312 -71.8052 -54.5020 457693.2545 -38.8142 -41.5129 TCL: membrane dimensions at step 117300: {16.2920296168 -15.1798848956} TCL: Waters to push Up: 4435 4453 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 5836 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 14871 14880 14925 14982 15054 15120 15132 15165 15225 15324 15804 15882 15990 16086 16215 18952 19126 19132 19270 19390 19528 19636 19711 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26311 27397 28984 30867 30945 32708 36642 36720 39217 40930 43003 44644 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4522 4537 4585 4624 4651 4654 4681 4702 4705 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 9855 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15282 15288 15357 15420 15471 15486 15489 15522 15552 15615 15654 15756 15984 16068 16077 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 19900 20764 21346 22699 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 30897 32765 32822 32855 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 43387 43858 44842 44932 45217 45253 45322 TCL: Reassign waters to push at step: 117300 PRESSURE: 368300 455.537 81.9588 48.7476 156.462 815.17 85.5904 71.3654 200.952 572.617 GPRESSURE: 368300 369.265 139.127 -16.8953 186.39 912.731 128.884 114.778 84.9196 588.128 PRESSAVG: 368300 103.299 164.56 12.6048 156.775 15.5069 -85.1926 35.1495 -107.287 -53.5703 GPRESSAVG: 368300 91.8587 155.596 22.97 159.514 20.1571 -90.6965 38.8068 -103.669 -47.2538 ENERGY: 368300 2689.5387 12025.3255 6290.0154 243.1437 -122476.2357 1927.7373 718.8695 0.0000 30925.8744 -67655.7312 301.1515 -67441.2287 -67436.7214 299.4259 614.4412 623.3746 456929.5039 21.7452 21.5873 PRESSURE: 368350 -88.1806 201.757 -248.404 475.541 59.1221 -219.788 -227.508 -326.899 -291.414 GPRESSURE: 368350 -62.204 289.887 -316.155 379.621 -21.8106 -137.647 -356.657 -396.603 -201.354 PRESSAVG: 368350 -15.4413 142.43 7.89959 358.453 2.51549 -205.545 -15.4485 -155.605 -21.1335 GPRESSAVG: 368350 -12.5197 136.442 4.5665 364.474 10.3065 -196.396 -21.6088 -161.534 -27.236 ENERGY: 368350 2735.8625 12075.1186 6334.1600 262.4065 -122654.0316 2224.9907 720.0688 0.0000 30743.2112 -67558.2133 299.3728 -67339.9011 -67355.8415 299.6296 -106.8243 -95.1229 457563.4671 -11.3531 -9.8164 TCL: membrane dimensions at step 117400: {16.2958856799 -15.1909538625} TCL: Waters to push Up: 4435 4453 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5740 5800 5827 5836 5926 6031 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 14871 14880 14925 14982 15054 15120 15132 15165 15225 15324 15804 15882 15990 16053 16086 16215 18952 19018 19126 19132 19270 19390 19636 19711 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 26311 27397 27763 27916 28291 28984 30867 30945 32708 36642 36720 39217 40930 43003 44644 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4522 4585 4624 4651 4654 4681 4705 4771 4777 4855 4939 4948 4960 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9879 9906 9939 9945 10188 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15186 15282 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15618 15654 15756 15984 16068 16077 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 19900 20764 21346 22699 24928 24979 25423 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 37195 38197 39331 39643 39715 39739 39829 40126 43387 43858 44842 44932 45253 45322 TCL: Reassign waters to push at step: 117400 PRESSURE: 368400 -192.657 251.619 -680.189 160.393 88.9513 70.3103 -513.409 -260.75 -26.1197 GPRESSURE: 368400 -128.075 379.826 -678.902 120.09 7.31997 53.9436 -544.289 -195.277 41.5975 PRESSAVG: 368400 -118.768 86.2574 -54.2508 226.145 -57.5806 22.6522 -41.1994 -187.031 -28.5572 GPRESSAVG: 368400 -119.643 88.1319 -58.8761 214.709 -63.9859 11.9996 -31.9158 -182.567 -21.7028 ENERGY: 368400 2732.3336 12001.8310 6364.8636 257.1521 -122050.2011 1727.9373 739.2929 0.0000 30641.2727 -67585.5180 298.3801 -67369.4677 -67376.1671 299.4883 -43.2751 -26.3858 458020.3068 -68.3019 -68.4439 PRESSURE: 368450 584.091 239.336 -406.021 -48.8894 -353.524 -88.2251 167.228 -129.794 521.331 GPRESSURE: 368450 646.015 142.138 -356.956 -85.1908 -184.503 -82.1993 98.6113 -10.5727 409.965 PRESSAVG: 368450 9.59564 248.26 -319.114 45.9976 169.187 -25.9695 53.6019 -171.247 53.8293 GPRESSAVG: 368450 3.99714 253.775 -323.821 45.6162 181.005 -17.8738 54.5499 -169.065 51.8575 ENERGY: 368450 2792.8009 11987.7692 6362.0402 238.3210 -122169.4628 1896.0726 703.8300 0.0000 30706.7596 -67481.8693 299.0178 -67267.0563 -67271.0900 299.3736 250.6328 290.4920 457786.1691 77.5374 78.9532 TCL: membrane dimensions at step 117500: {16.3073000253 -15.1758419178} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5737 5740 5800 5827 5836 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10242 10245 10275 10332 10389 10413 10479 10608 10671 10719 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15804 15828 15882 16053 16086 16215 18952 19018 19126 19132 19270 19390 19636 19711 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26311 27397 27763 28291 28984 30834 30867 30945 32708 36642 36720 39217 40486 40930 43003 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4522 4585 4624 4651 4654 4681 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 5809 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15282 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15618 15654 15711 15756 15984 16032 16068 16074 16077 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19861 19900 20659 20764 21346 22699 24928 24979 25393 25423 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 37195 38197 39331 39643 39715 39739 40126 43387 44842 44932 45253 45322 TCL: Reassign waters to push at step: 117500 PRESSURE: 368500 -75.1569 112.762 -39.3218 -161.742 -179.727 23.3122 303.735 154.935 330.413 GPRESSURE: 368500 -38.4764 210.505 -87.8607 -162.792 -268.176 -22.3367 304.741 246.852 498.39 PRESSAVG: 368500 16.7509 233.953 -297.91 -105.911 -28.778 224.451 149.346 288.297 -39.2877 GPRESSAVG: 368500 22.3717 233.464 -296.538 -114.412 -30.3417 221.29 142.858 289.314 -38.0338 TIMING: 368500 CPU: 3306.05, 0.0282049/step Wall: 3306.05, 0.0282048/step, 1.04593 hours remaining, 87885 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 368500 2798.7349 11921.6157 6335.1356 266.1880 -122007.7540 1727.9188 738.0187 0.0000 30836.0952 -67384.0471 300.2773 -67166.4454 -67181.9140 299.6544 25.1764 63.9125 458222.8547 -17.1050 -15.3346 PRESSURE: 368550 -84.4695 -58.5945 143.656 -157.741 344.01 83.8969 3.92789 306.819 291.151 GPRESSURE: 368550 -66.9763 -39.3437 187.113 -181.86 344.438 -98.251 41.0011 226.266 342.89 PRESSAVG: 368550 11.0837 297.74 -26.8485 117.141 106.747 157.393 60.5786 339.31 73.2481 GPRESSAVG: 368550 14.2122 300.844 -26.2108 117.81 99.1643 149.923 55.4134 338.835 74.7191 ENERGY: 368550 2759.4550 12080.8594 6340.1158 258.0880 -122247.2653 1981.5990 750.0004 0.0000 30598.9502 -67478.1974 297.9680 -67263.9810 -67261.7267 299.6673 183.5639 206.7839 458300.8589 63.6930 62.6985 TCL: membrane dimensions at step 117600: {16.3018695314 -15.1911085357} TCL: Waters to push Up: 4435 4453 4630 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5737 5740 5800 5827 5926 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10431 10479 10608 10671 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15882 16086 16215 18952 19018 19126 19132 19270 19390 19636 20071 20485 20545 20818 23452 23800 25804 25852 25921 26311 27397 27763 27916 28291 28984 30867 30945 32708 36642 36720 39217 40486 40930 43003 44644 45778 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4522 4537 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15594 15615 15654 15756 15984 16068 16077 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 20989 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 39331 39643 39715 39739 39829 40126 43387 43858 44842 44932 45253 45322 TCL: Reassign waters to push at step: 117600 PRESSURE: 368600 124.041 -296.382 269.643 -38.8137 601.445 -581.021 40.0634 -259.268 -92.0192 GPRESSURE: 368600 95.853 -295.788 357.665 3.46128 626.579 -578.875 -0.196848 -70.4866 -32.3084 PRESSAVG: 368600 4.80532 -59.6754 266.574 41.8316 -28.1838 -179.784 -13.8605 102.648 -47.3801 GPRESSAVG: 368600 0.896178 -57.0328 269.982 48.4024 -21.1451 -182.624 -13.5184 108.252 -49.3747 ENERGY: 368600 2754.1971 12065.9582 6336.6357 255.5935 -122259.5422 1919.2554 709.2825 0.0000 30865.2100 -67353.4098 300.5608 -67138.5484 -67139.2458 299.4334 211.1555 230.0412 458303.2589 -23.5862 -23.2079 PRESSURE: 368650 -525.692 -387.279 134.347 -98.7889 -365.984 201.778 88.6119 98.0118 -963.048 GPRESSURE: 368650 -440.56 -353.396 32.2376 -106.114 -413.149 135.608 139.077 -32.175 -946.884 PRESSAVG: 368650 -48.8385 -237.962 113.549 51.364 13.2416 -204.324 -13.5305 -104.533 -16.4173 GPRESSAVG: 368650 -51.8388 -242.747 99.8349 49.4369 3.6681 -199.378 -5.16737 -109.65 -4.41008 ENERGY: 368650 2728.4439 12019.9182 6311.7330 244.1731 -122089.6271 1723.3423 743.3347 0.0000 30852.0910 -67466.5909 300.4330 -67251.5401 -67249.1363 300.3315 -618.2415 -600.1976 458814.4281 -17.3380 -17.5269 TCL: membrane dimensions at step 117700: {16.2643163546 -15.2181049528} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10236 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15882 16215 16221 19018 19126 19270 19390 19636 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26311 27397 27763 28291 28984 30867 30945 32708 36720 39217 40930 44644 45706 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4522 4537 4576 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15186 15282 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 16068 16077 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19288 19333 19357 19411 19678 19744 20989 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 43387 43858 44932 45253 45322 TCL: Reassign waters to push at step: 117700 PRESSURE: 368700 347.76 88.6753 13.006 227.874 -56.3627 -387.971 162.566 -264.566 -34.5808 GPRESSURE: 368700 346.171 23.9236 27.5215 230.498 50.0408 -367.39 179.89 -397.846 -30.8108 PRESSAVG: 368700 -10.4637 -128.252 51.6308 86.322 45.141 -310.808 62.627 -347.313 -25.6047 GPRESSAVG: 368700 -14.429 -128.124 48.9624 88.1366 57.1186 -311.331 61.6091 -343.394 -34.9508 ENERGY: 368700 2725.9274 12044.9788 6325.5974 225.3095 -121894.0176 1588.5870 723.3201 0.0000 30839.8718 -67420.4256 300.3141 -67204.2408 -67208.1687 299.4861 85.6055 121.8002 458299.4546 3.0242 2.5796 PRESSURE: 368750 370.354 -231.196 386.43 -57.1565 259.28 125.988 428.985 211.517 -484.354 GPRESSURE: 368750 292.039 -236.998 214.786 49.1879 329.712 81.2923 485.724 175.566 -473.969 PRESSAVG: 368750 -88.0851 36.8597 39.5607 202.279 -115.239 44.8882 202.839 185.201 92.8562 GPRESSAVG: 368750 -84.1162 37.48 49.5454 205.646 -123.721 38.8876 206.326 189.295 94.4826 ENERGY: 368750 2801.4303 12002.1532 6333.4278 253.5358 -122204.1741 1815.4147 727.5004 0.0000 30669.1679 -67601.5441 298.6518 -67385.0324 -67388.8039 299.2881 48.4266 49.2605 457319.9703 -36.8227 -37.7849 TCL: membrane dimensions at step 117800: {16.261820453 -15.2456224307} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5737 5740 5800 5827 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10608 10671 10719 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15804 15828 15882 16053 16215 18952 19018 19126 19390 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 27763 27916 28291 28984 30867 30945 32708 36720 39217 40930 41104 43003 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15282 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 16068 16077 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 19900 20989 21346 22699 24928 24979 25423 25849 26110 26497 27346 28240 30876 30882 30885 30897 32765 32822 32855 34603 34726 34732 36588 36657 38197 39331 39643 39715 39739 39829 43387 43858 44932 45253 45322 TCL: Reassign waters to push at step: 117800 PRESSURE: 368800 -421.947 65.9069 243.124 376.451 -34.1736 329.734 39.797 552.813 -88.8091 GPRESSURE: 368800 -360.789 81.7285 208.657 297.683 -87.7514 435.491 5.44376 517.808 2.87994 PRESSAVG: 368800 47.3476 27.1765 141.824 294.821 -26.9521 219.463 52.3123 371.894 -42.6732 GPRESSAVG: 368800 48.5546 22.3851 140.909 301.662 -29.6584 236.151 33.3563 350.283 -37.1545 ENERGY: 368800 2828.4599 12032.9447 6330.0400 262.3375 -122164.4684 1652.6637 749.8537 0.0000 30804.1077 -67504.0611 299.9658 -67288.4782 -67290.3553 299.9568 -181.6432 -148.5536 457645.0154 -7.4259 -6.0861 PRESSURE: 368850 153.833 -332.684 125.896 -111.937 -432.265 -248.252 -229.803 161.954 -262.316 GPRESSURE: 368850 246.782 -326.094 54.8842 -77.0995 -354.745 -203.988 -270.292 219.707 -316.532 PRESSAVG: 368850 14.5109 -21.1357 219.984 266.477 59.9154 96.9568 -127.435 372.017 -29.0004 GPRESSAVG: 368850 12.012 -37.5005 212.721 268.787 63.8729 90.9073 -121.53 380.262 -25.2276 ENERGY: 368850 2797.4956 11989.8768 6337.4471 236.3751 -122410.7005 1727.0055 723.0141 0.0000 31050.5065 -67548.9799 302.3652 -67338.9678 -67321.8248 300.2985 -180.2493 -141.4985 456714.0028 15.1420 16.8858 TCL: membrane dimensions at step 117900: {16.2578628258 -15.2591109393} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5737 5740 5800 5827 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15804 15828 15882 16053 16215 18952 19018 19126 19132 19390 19636 19837 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 27763 27916 28291 28984 30834 30867 30945 32708 36720 39217 40930 43003 44644 45706 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4522 4576 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 5809 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14994 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 16068 16077 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 19900 21346 22699 24928 24979 25423 25849 26110 26497 26746 27346 28240 30876 30882 30885 30897 32765 32822 34603 34726 34732 36588 36657 37195 38197 39331 39643 39715 39739 40126 43387 43858 44932 45253 45322 TCL: Reassign waters to push at step: 117900 PRESSURE: 368900 -352.752 -107.332 180.305 68.0824 376.226 -618.136 -92.488 -341.492 -122.304 GPRESSURE: 368900 -351.288 -89.3501 175.417 71.8623 482.017 -565.86 -161.194 -308.196 -143.141 PRESSAVG: 368900 -9.90254 -203.247 234.954 -32.9552 -76.7786 -376.129 -94.2424 -50.8414 -10.249 GPRESSAVG: 368900 -12.2408 -190.375 235.037 -38.9439 -75.8971 -376.854 -92.5418 -36.1524 -11.1923 ENERGY: 368900 2822.2348 12011.8307 6382.6400 278.6177 -122400.3419 1959.2938 751.7148 0.0000 30691.1252 -67502.8849 298.8656 -67282.3219 -67305.3950 300.5718 -32.9434 -4.1372 456945.2736 -32.3101 -33.1101 PRESSURE: 368950 240.154 136.71 247.681 204.286 346.851 -241.537 329.188 -83.1786 206.294 GPRESSURE: 368950 304.267 -37.5934 319.846 270.087 337.209 -312.079 316.519 -239.685 168.614 PRESSAVG: 368950 -38.363 -213.129 304.758 -55.7241 78.1835 -300.627 227.324 -59.5582 -20.9455 GPRESSAVG: 368950 -46.6235 -223.062 304.72 -70.378 74.021 -309.518 230 -70.3362 -12.5969 ENERGY: 368950 2735.1251 12047.3794 6364.2824 260.3330 -122328.7975 1862.9403 714.3570 0.0000 30854.4612 -67489.9191 300.4561 -67277.7118 -67269.4883 300.4277 264.4329 270.0302 457184.7605 6.2917 4.9335 TCL: membrane dimensions at step 118000: {16.2149354571 -15.2790284455} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 9852 9858 9882 9918 9990 10047 10062 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10608 10671 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15804 15828 15882 16053 16215 18952 19018 19126 19132 19270 19390 19636 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 27763 27916 28291 28984 30867 30945 32708 36720 39217 40930 44644 45706 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4522 4537 4576 4585 4603 4624 4651 4654 4681 4705 4741 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15984 16068 16077 16083 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 19900 21346 22699 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 30885 32765 32822 34603 34726 34732 36588 36657 37195 38197 39331 39643 39715 39739 39829 43387 43858 44932 45253 45322 TCL: Reassign waters to push at step: 118000 PRESSURE: 369000 -360.461 32.632 214.31 42.7398 353.917 59.5036 309.566 -188.192 246.852 GPRESSURE: 369000 -288.881 15.4563 160.308 113.163 351.054 3.82955 278.996 -174.975 221.095 PRESSAVG: 369000 -35.2278 -41.9328 223.146 -0.938593 24.9454 76.5332 334.691 -23.2761 76.5343 GPRESSAVG: 369000 -34.0217 -30.5766 219.132 8.42388 29.474 87.3595 341.041 -28.9957 67.228 TIMING: 369000 CPU: 3320.08, 0.0280575/step Wall: 3320.08, 0.0280575/step, 1.03657 hours remaining, 88012 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 369000 2711.8987 12025.3391 6306.6693 242.7635 -121897.5903 1617.0984 712.5504 0.0000 30845.8737 -67435.3972 300.3725 -67224.0165 -67211.6886 300.3209 80.1029 94.4226 457997.8835 22.0840 20.8934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 369000 WRITING COORDINATES TO DCD FILE AT STEP 369000 WRITING COORDINATES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 369050 786.873 487.103 -271.116 465.008 -59.0578 317.307 -221.39 -125.141 -239.108 GPRESSURE: 369050 756.842 407.326 -64.2245 533.305 -118.789 284.723 -273.342 -141.678 -79.192 PRESSAVG: 369050 -68.0695 155.618 -91.0542 128.42 2.18186 272.183 -27.1649 -128.601 -40.8399 GPRESSAVG: 369050 -68.0283 147.339 -80.4127 118.281 -4.70865 260.095 -29.188 -118.15 -34.9687 ENERGY: 369050 2711.6926 12082.8303 6334.7468 246.9483 -121952.4435 1754.0780 705.0932 0.0000 30694.9284 -67422.1259 298.9026 -67206.4395 -67211.2909 299.4913 162.9026 186.2870 457285.0553 -35.5758 -35.9019 TCL: membrane dimensions at step 118100: {16.2478658307 -15.3027590532} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5740 5800 5827 9852 9858 9882 9918 9990 10047 10062 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 16053 16215 19018 19126 19270 19390 19636 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26311 27397 27763 27916 30867 30945 32708 36720 39217 40930 43003 44644 45706 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4522 4537 4576 4582 4585 4624 4651 4654 4681 4705 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5434 5569 5584 5809 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 16068 16077 16083 19021 19030 19060 19123 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19717 19744 19771 19861 19900 20764 20989 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 30885 32765 32822 34603 34726 34732 36588 36657 36723 37195 38197 39331 39643 39715 39739 40126 43387 43858 44932 45253 45322 TCL: Reassign waters to push at step: 118100 PRESSURE: 369100 -129.397 146.667 -12.5375 92.7614 -296.698 124.312 -30.0244 -264.395 105.253 GPRESSURE: 369100 -118.452 197.738 -11.5362 16.2203 -290.98 148.148 49.0924 -381.688 80.1601 PRESSAVG: 369100 63.6972 164.559 -95.7687 94.972 -53.635 216.07 -86.6115 -211.548 12.6214 GPRESSAVG: 369100 58.2171 165.543 -106.403 96.1557 -53.3742 219.979 -95.7855 -214.302 20.0797 ENERGY: 369100 2798.3323 12143.7569 6302.8760 266.9361 -121872.7572 1437.5485 747.6340 0.0000 30766.9837 -67408.6897 299.6043 -67193.2791 -67196.6440 299.6512 -106.9472 -109.7575 457914.8408 7.5612 8.3075 PRESSURE: 369150 276.256 -216.67 207.718 -261.833 365.206 -16.9702 183.57 159.701 -102.649 GPRESSURE: 369150 217.51 -183.718 141.354 -279.138 403.134 -16.6633 262.067 261.678 -23.0413 PRESSAVG: 369150 -37.3017 52.0119 107.537 46.3692 71.4149 74.3827 32.8664 -26.6559 82.1538 GPRESSAVG: 369150 -41.5458 47.219 110.807 48.7982 73.1409 76.1625 46.4763 -17.6768 87.9175 ENERGY: 369150 2801.5363 11948.4063 6274.4732 253.9401 -122417.0155 2075.3773 727.5981 0.0000 30944.4231 -67391.2611 301.3322 -67176.4226 -67174.8978 300.6948 179.6042 199.2006 457196.4728 38.7557 39.8375 TCL: membrane dimensions at step 118200: {16.2826914539 -15.2963259143} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5740 5800 5827 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10332 10389 10413 10431 10479 10575 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15882 16053 16086 16215 18952 19018 19126 19270 19390 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 27763 27916 28291 28984 30867 30945 32708 34744 36642 36720 39217 40930 43003 44644 45706 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4960 4966 4996 5068 5113 5221 5323 5569 5584 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 16068 16077 16083 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19276 19288 19333 19357 19411 19678 19744 19771 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 30885 32765 32822 34603 34726 34732 36588 36657 36723 37195 38086 38197 38242 39331 39643 39715 39739 40126 43387 43858 44932 45253 45322 TCL: Reassign waters to push at step: 118200 PRESSURE: 369200 -391.917 -361.024 24.6966 -448.652 -16.2524 -169.112 81.8456 208.892 184.492 GPRESSURE: 369200 -222.467 -329.081 -38.7012 -465.287 -2.3754 -286.448 143.146 264.809 113.171 PRESSAVG: 369200 -191.035 -206.651 231.033 -292.88 -113.112 -192.056 246.182 138.274 -92.7906 GPRESSAVG: 369200 -179.603 -195.459 234.757 -295.618 -112.143 -191.666 243.378 125.723 -103.328 ENERGY: 369200 2703.5459 11980.9080 6343.7833 274.7286 -122074.3623 1717.6933 721.7955 0.0000 30945.4839 -67386.4237 301.3425 -67172.2168 -67168.5539 300.8896 -74.5590 -37.2239 457534.9910 -132.3124 -131.6915 PRESSURE: 369250 64.0807 89.0646 190.973 189.916 113.165 -116.313 91.7345 -30.3081 -280.433 GPRESSURE: 369250 24.691 79.7204 94.3116 82.9357 131.27 -70.8804 207.294 -10.487 -175.293 PRESSAVG: 369250 66.8209 -62.1837 220.993 -51.3258 29.1315 -217.197 163.406 26.8137 -14.558 GPRESSAVG: 369250 61.4907 -74.6857 213.823 -40.911 28.2843 -229.681 164.649 23.9004 -4.05203 ENERGY: 369250 2757.4645 12067.5837 6274.2662 252.4036 -122034.6493 1697.2760 712.4281 0.0000 30885.1077 -67388.1195 300.7546 -67174.2382 -67167.4374 300.7586 -34.3959 -6.4442 457380.5695 27.1315 28.5743 TCL: membrane dimensions at step 118300: {16.2451282241 -15.2329126305} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15882 16053 16086 16215 18952 19018 19126 19132 19390 19636 19711 19837 20071 20485 20545 20818 21124 22924 23452 23800 25804 25852 25921 26311 27397 27916 28291 28984 30867 30945 32708 34744 36642 36720 39217 40930 43003 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4960 4966 4996 5068 5113 5221 5323 5434 5569 5584 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 16068 16077 19021 19030 19060 19177 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 30885 30897 32765 32822 32843 32855 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 43387 43858 44932 45253 45322 TCL: Reassign waters to push at step: 118300 PRESSURE: 369300 365.685 169.881 417.765 223.431 192.47 -11.9553 281.205 148.095 104.583 GPRESSURE: 369300 314.149 205.837 337.727 388.327 176.733 -55.3332 95.6183 116.41 212.249 PRESSAVG: 369300 40.2187 151.028 229.152 200.873 -54.4569 -118.481 180.815 -39.2686 -89.9746 GPRESSAVG: 369300 40.0546 166.34 225.162 194.375 -50.747 -109.037 180.388 -36.1116 -94.7829 ENERGY: 369300 2735.3740 12170.5489 6354.4426 256.8506 -122099.5983 1586.3661 715.1831 0.0000 30794.0087 -67486.8243 299.8674 -67269.5546 -67274.5790 300.9191 220.9127 234.3769 457270.6296 -34.7376 -35.1584 PRESSURE: 369350 141.754 25.4571 96.969 274.71 77.4674 6.54632 -252.672 144.662 -343.769 GPRESSURE: 369350 217.887 -102.227 273.985 248.516 193.452 -78.6772 -164.503 96.6916 -431.908 PRESSAVG: 369350 -7.6463 170.361 249.366 326.891 69.9395 -189.44 -9.31666 -35.7652 101.63 GPRESSAVG: 369350 -9.92072 171.277 253.343 329.681 79.8066 -186.185 -13.8193 -31.9048 96.0772 ENERGY: 369350 2772.9972 12114.2400 6318.0188 256.4761 -121930.7372 1563.0679 731.8451 0.0000 30723.9580 -67450.1341 299.1853 -67237.4701 -67226.6015 300.1513 -41.5160 -6.8562 457237.7553 54.6409 55.3210 TCL: membrane dimensions at step 118400: {16.2484668798 -15.1997119336} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 16053 16086 16215 18952 19018 19126 19390 19636 19711 19837 20071 20485 20545 20818 21124 22924 23452 23800 25804 25852 25921 27397 28291 28984 30867 30945 32708 36642 36720 39217 40930 43003 44644 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4966 4996 5068 5113 5323 5569 5584 9855 9879 9906 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 16068 16077 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19288 19333 19357 19411 19678 19744 20659 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 30885 30897 32765 32822 32843 34603 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44842 44932 45253 45322 TCL: Reassign waters to push at step: 118400 PRESSURE: 369400 196.622 -345.33 479.399 14.5708 38.8151 -261.832 56.8696 -311.65 -351.393 GPRESSURE: 369400 154.064 -273.527 426.186 92.2244 123.404 -140.724 79.2755 -293.246 -321.791 PRESSAVG: 369400 55.215 -200.235 282.286 134.709 39.8502 -126.168 -169.248 -131.545 28.284 GPRESSAVG: 369400 56.3233 -197.792 272.112 129.552 33.3293 -136.074 -162.086 -123.862 27.4273 ENERGY: 369400 2692.4583 11993.9842 6374.3045 239.6655 -122094.2467 1721.9361 729.6047 0.0000 30911.7506 -67430.5427 301.0140 -67217.3419 -67211.8331 300.3617 -38.6518 -14.7744 457221.0714 41.1164 39.0266 PRESSURE: 369450 71.1884 -24.2999 7.74999 124.762 -132.796 -135.567 -69.202 139.605 242.394 GPRESSURE: 369450 -120.374 -65.9747 49.4231 110.124 -0.664582 -26.8358 -34.8121 147.561 263.059 PRESSAVG: 369450 24.003 -143.704 185.967 125.199 42.8624 -288.206 -128.403 -188.895 -24.9651 GPRESSAVG: 369450 23.9295 -152.428 195.711 131.159 40.8894 -274.758 -129.317 -190.656 -29.8877 ENERGY: 369450 2728.2071 11901.8235 6314.6273 262.7571 -121738.4803 1544.8245 704.6382 0.0000 30795.7665 -67485.8360 299.8846 -67276.2171 -67257.1979 299.6482 60.2623 47.3404 457416.0540 13.9668 11.6437 TCL: membrane dimensions at step 118500: {16.2800980512 -15.1965863615} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10719 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 16053 16215 19018 19126 19132 19390 19636 19711 19837 20071 20485 20545 20818 21124 22924 23452 23800 25804 25852 25921 27397 28984 30867 30945 32708 34744 36642 36720 39217 40930 43003 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4537 4576 4582 4585 4624 4651 4654 4681 4705 4741 4771 4777 4855 4960 4966 4996 5068 5113 5323 5569 5584 5809 9855 9879 9906 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 16032 16068 16077 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 20659 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 30885 30897 32765 32822 34603 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44842 45253 45322 TCL: Reassign waters to push at step: 118500 PRESSURE: 369500 -110.283 232.141 -166.089 114.675 -158.538 -163.234 183.223 199.418 -24.3555 GPRESSURE: 369500 -36.7624 131.902 -211.783 -18.344 -251.221 -226.146 244.04 207.141 72.8201 PRESSAVG: 369500 -46.4366 -0.346073 2.21687 1.60799 79.0502 -349.61 160.275 37.958 37.7053 GPRESSAVG: 369500 -44.0021 6.30216 2.96843 -11.1282 83.4027 -359.48 160.213 27.472 31.9282 TIMING: 369500 CPU: 3334.08, 0.0280042/step Wall: 3334.08, 0.0280042/step, 1.03071 hours remaining, 87855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 369500 2723.6193 12027.4674 6329.0967 228.0941 -121928.3810 1628.8470 708.0346 0.0000 30787.5577 -67495.6641 299.8046 -67280.2763 -67280.4060 299.5321 -97.7256 -71.7210 457556.6272 23.4396 23.7763 PRESSURE: 369550 179.864 111.882 -533.567 -234.468 -79.3333 469.24 89.9498 434.791 -163.61 GPRESSURE: 369550 238.178 141.994 -481.814 -164.077 -164.334 427.638 127.356 530.291 -74.3735 PRESSAVG: 369550 -50.6031 183.774 -313.05 -30.7644 34.6142 66.7874 222.567 233.006 13.0656 GPRESSAVG: 369550 -58.5958 184.417 -317.096 -26.5588 33.4623 71.8912 224.323 240.663 17.9681 ENERGY: 369550 2854.6574 12009.6493 6363.7202 247.9436 -122094.7054 1837.6345 707.2836 0.0000 30638.8585 -67434.9582 298.3566 -67221.3937 -67214.0796 300.0285 -21.0265 -0.1765 458115.0539 -0.9744 -2.3885 TCL: membrane dimensions at step 118600: {16.2861933431 -15.2338983467} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5740 5800 5827 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15882 16053 16086 16215 18952 19018 19126 19132 19390 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 27916 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4705 4741 4771 4777 4855 4948 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9879 9906 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15282 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 16032 16068 16077 16083 19021 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19411 19678 19717 19744 19771 20989 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 30885 32765 32822 32843 34603 34726 34732 36588 36657 36723 37195 38197 39331 39643 39715 39739 39829 43387 43858 44842 44932 45253 45322 TCL: Reassign waters to push at step: 118600 PRESSURE: 369600 347.101 190.373 -169.368 -49.8718 -44.1975 250.984 248.97 -67.9727 415.342 GPRESSURE: 369600 400.942 74.425 -165.831 -147.954 -146.611 272.273 86.3894 -136.795 527.845 PRESSAVG: 369600 35.1772 230.944 -284.957 -97.223 -9.72666 421.849 203.431 221.138 -57.1555 GPRESSAVG: 369600 41.7373 237.876 -270.58 -98.4466 -12.9768 426.452 189.519 229.431 -58.7066 ENERGY: 369600 2767.0048 12080.8563 6303.1492 253.2125 -122295.8289 1874.6410 718.1488 0.0000 30824.7592 -67474.0571 300.1669 -67259.1537 -67255.9956 300.1326 239.4151 260.7254 458236.4270 -10.5683 -9.9820 PRESSURE: 369650 88.2485 191.377 -269.505 363.9 -442.424 100.152 -318.49 -471.703 -407.503 GPRESSURE: 369650 27.8959 19.5453 -297.131 329.654 -349.768 96.4932 -282.14 -531.177 -329.565 PRESSAVG: 369650 -22.4693 68.1459 -148.177 43.7865 -52.4912 381.454 43.1518 -96.6659 43.284 GPRESSAVG: 369650 -29.4173 61.0755 -157.578 42.4021 -35.72 384.853 52.5612 -112.016 43.5688 ENERGY: 369650 2819.6956 12003.9162 6308.6777 255.0311 -122203.1210 1881.8578 741.7041 0.0000 30794.3582 -67397.8803 299.8709 -67178.6244 -67187.4423 300.2715 -253.8926 -217.1456 458852.2409 -10.5588 -7.1895 TCL: membrane dimensions at step 118700: {16.2894399256 -15.2884619299} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 5968 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 16053 16086 16215 19018 19126 19390 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 27916 28984 30867 30945 32708 34744 36642 36720 39217 40930 43945 44644 46585 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4705 4741 4771 4777 4855 4948 4966 4996 5068 5221 5323 5569 5584 5809 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 16068 16077 16083 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19717 19744 19771 20989 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 30885 32765 32822 32843 34603 34726 34732 36588 36657 36723 37195 38197 39331 39643 39715 39739 39829 43387 43858 44842 44932 45253 45322 TCL: Reassign waters to push at step: 118700 PRESSURE: 369700 -31.3388 -295.483 207.628 248.47 5.3367 -62.3658 -458.174 -399.672 -808.662 GPRESSURE: 369700 39.0522 -242.429 248.682 311.135 -11.3937 63.0621 -623.597 -293.333 -778.127 PRESSAVG: 369700 -27.7991 -123.293 -9.62133 295.916 -70.0228 189.602 -357.007 -306.92 0.15624 GPRESSAVG: 369700 -18.2038 -130.758 -13.7273 307.554 -75.5564 177.397 -344.638 -291.05 -6.14887 ENERGY: 369700 2726.8611 12055.7608 6354.3321 251.4914 -122261.6719 1776.5764 739.7593 0.0000 30957.1019 -67399.7890 301.4556 -67181.3637 -67184.9478 300.3529 -278.2215 -250.1561 458502.5719 -32.5552 -33.3030 PRESSURE: 369750 23.088 -410.768 648.755 143.562 -15.9322 -280.403 -38.364 -239.638 230.438 GPRESSURE: 369750 51.8904 -397.936 625.697 50.1883 -33.4645 -178.59 -36.4027 -298.482 290.316 PRESSAVG: 369750 -26.4535 -268.713 420.79 296.282 60.2969 -93.667 -304.606 -243.484 -23.4784 GPRESSAVG: 369750 -39.1833 -265.646 417.598 285.656 59.7967 -83.8215 -307.189 -250.348 -12.1583 ENERGY: 369750 2726.6839 12169.3524 6371.9746 245.4364 -122533.1949 1881.3028 751.6864 0.0000 30901.0562 -67485.7023 300.9099 -67269.2791 -67267.3068 300.2160 79.1980 102.9141 457935.4117 3.4550 2.8184 TCL: membrane dimensions at step 118800: {16.296757648 -15.304133703} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 5968 9852 9858 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15882 16053 16086 16215 19018 19126 19132 19390 19528 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 28291 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 46585 47149 TCL: Waters to push Down: 4444 4468 4582 4585 4624 4651 4654 4681 4705 4741 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 5668 9855 9879 9906 10188 10287 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15282 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 16068 16077 16083 18964 19000 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19717 19744 19771 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 30885 32765 32822 32843 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 43387 43858 44842 45253 45322 TCL: Reassign waters to push at step: 118800 PRESSURE: 369800 -143.003 142.848 223.56 286.004 -494.26 60.3418 85.1794 170.167 122.485 GPRESSURE: 369800 -81.8569 -15.0411 238.689 255.446 -450.883 22.0414 158.153 -25.5038 156.796 PRESSAVG: 369800 3.20573 2.15889 484.081 324.798 -114.955 -149.21 108.531 12.2961 9.08035 GPRESSAVG: 369800 17.2099 6.37588 484.476 316.93 -121.353 -159.41 114.17 3.80024 3.31331 ENERGY: 369800 2807.1695 12066.8309 6321.8485 241.4733 -122131.6262 1755.7261 748.1152 0.0000 30725.0861 -67465.3766 299.1963 -67246.4680 -67254.0754 300.5702 -171.5928 -125.3146 459127.2494 -34.2230 -33.6099 PRESSURE: 369850 227.113 142.843 147.476 -71.997 -2.87491 219.429 234.527 141.191 -472.383 GPRESSURE: 369850 135.617 102.984 66.7512 -228.923 52.0974 228.683 208.559 80.0767 -375.864 PRESSAVG: 369850 -95.0547 2.15967 150.388 -40.6064 153.026 -89.8214 175.143 -62.5164 -85.5036 GPRESSAVG: 369850 -99.7182 -0.724679 148.775 -38.7605 158.478 -86.0045 183.52 -55.0204 -88.3613 ENERGY: 369850 2803.4506 12134.8069 6332.3228 261.1425 -122390.8393 1993.4741 716.0631 0.0000 30747.4447 -67402.1346 299.4140 -67184.7354 -67185.8835 299.7686 -82.7150 -62.7165 458408.1425 -9.1773 -9.8671 TCL: membrane dimensions at step 118900: {16.3194496002 -15.288440904} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 5968 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10740 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15882 16053 16086 16215 19018 19126 19132 19390 19636 19711 19837 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27916 28291 28984 30867 30945 32708 34744 36642 36720 39217 40930 43945 44644 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4582 4585 4624 4651 4654 4681 4705 4741 4771 4777 4855 4948 4960 4966 4996 5068 5113 5221 5323 5569 5584 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10617 10698 10818 10821 10977 11004 14913 14949 14994 15282 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15984 16068 16074 16077 16083 19000 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19717 19744 19771 19861 20764 21346 22699 24928 24979 25393 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 30885 32765 32822 32843 34603 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39829 43387 43858 44842 45253 45322 TCL: Reassign waters to push at step: 118900 PRESSURE: 369900 -300.491 -30.6858 -518.183 -278.8 -160.491 339.095 -622.211 231.814 99.6984 GPRESSURE: 369900 -210.483 -39.0249 -532.591 -79.5568 -207.889 360.606 -572.637 310.09 130.378 PRESSAVG: 369900 69.3565 95.9212 -40.9772 -170.579 -22.9304 219.605 -50.5914 122.131 2.69947 GPRESSAVG: 369900 62.0003 101.582 -34.7181 -159.237 -20.7872 219.304 -63.3842 136.442 4.67039 ENERGY: 369900 2713.6325 11993.5407 6332.2948 254.1940 -122286.3598 1911.4554 706.8297 0.0000 30881.6267 -67492.7860 300.7207 -67276.2164 -67274.9960 300.0152 -120.4278 -95.9980 458407.2357 16.3752 15.2945 PRESSURE: 369950 314.087 213.941 -126.481 437.705 -91.9462 -194.722 -557.245 -68.7884 -221.377 GPRESSURE: 369950 270.745 95.9445 -80.7042 318.859 -29.9695 -116.781 -658.712 -172.556 -171.256 PRESSAVG: 369950 -58.8269 50.5702 -48.3091 27.8752 -55.7234 171.179 -337.983 137.549 8.66312 GPRESSAVG: 369950 -50.0049 54.4051 -40.6872 25.5316 -61.3731 168.333 -329.739 123.691 6.54497 ENERGY: 369950 2820.6070 12044.1690 6308.9826 250.2704 -122466.2100 1923.4203 710.8080 0.0000 30983.0289 -67424.9238 301.7081 -67208.2774 -67210.5786 300.7950 0.2547 23.1730 458154.5511 -35.2957 -34.9443 TCL: membrane dimensions at step 119000: {16.3179687011 -15.2610049268} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5740 5800 5827 5968 6031 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10740 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15225 15324 15633 15804 15882 15990 16053 16086 16215 18952 19018 19126 19390 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 27916 28291 28984 30867 30945 32708 36642 36720 39217 40486 40930 43945 44644 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4948 4960 4966 4996 5068 5113 5323 5434 5569 5584 5809 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15756 15984 16032 16068 16077 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19717 19744 19771 19861 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 30885 32765 32822 32843 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 43387 43858 44842 45253 45322 TCL: Reassign waters to push at step: 119000 PRESSURE: 370000 -1066.96 -289.586 -390.514 342.695 163.586 -266.106 -314.229 -64.7825 -65.6699 GPRESSURE: 370000 -914.503 -369.558 -515.912 324.288 137.671 -135.467 -202.814 134.956 -116.029 PRESSAVG: 370000 -58.2032 -214.595 -102.305 261.591 5.84741 -127.685 -324.651 53.8335 53.8558 GPRESSAVG: 370000 -66.8779 -224.213 -104.331 257.494 10.4958 -124.188 -327.044 53.8232 59.4406 TIMING: 370000 CPU: 3348.09, 0.0280139/step Wall: 3348.09, 0.0280139/step, 1.02718 hours remaining, 88027 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370000 2825.3570 12178.7202 6324.0764 249.0197 -122179.7487 1757.8290 750.5697 0.0000 30611.4602 -67482.7166 298.0898 -67266.8766 -67264.6267 300.4879 -323.0142 -297.6204 458098.6915 0.5000 1.0195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 WRITING COORDINATES TO DCD FILE AT STEP 370000 WRITING COORDINATES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 370050 193.43 -271.412 -131.63 156.764 520.751 80.1599 150.681 330.819 1.06152 GPRESSURE: 370050 183.917 -184.444 -222.391 119.331 606.333 48.0329 167.907 294.57 13.022 PRESSAVG: 370050 62.6388 -274.064 -219.008 290.138 7.51159 -105.652 26.2807 112.426 56.6488 GPRESSAVG: 370050 73.325 -268.054 -219.943 293.078 12.2319 -104.7 34.2002 113.141 48.2095 ENERGY: 370050 2813.3005 12013.8607 6374.0461 244.9403 -122508.5047 1961.5583 728.0106 0.0000 30920.3168 -67452.4713 301.0974 -67240.7513 -67223.6831 300.2407 238.4140 267.7572 458133.0843 42.2664 44.5888 TCL: membrane dimensions at step 119100: {16.2648011551 -15.2885996697} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5737 5740 5800 5827 5968 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10740 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15324 15633 15804 15882 15990 16053 16086 16215 19018 19126 19390 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 27916 28291 28984 30867 30945 32708 36720 39217 40930 44644 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4960 4966 4996 5068 5113 5221 5323 5434 5569 5584 5809 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15756 15984 16032 16068 16074 16077 16083 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 19861 20764 20989 21346 22699 24403 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 30885 32765 32822 34603 34726 34732 36588 36657 36723 37195 38197 39331 39643 39715 39739 39829 40126 43387 43858 44842 45253 45322 TCL: Reassign waters to push at step: 119100 PRESSURE: 370100 454.491 -246.614 364.752 -326.168 94.5704 166.272 762.03 210.588 -344.543 GPRESSURE: 370100 416.668 -282.815 270.445 -257.034 44.1359 58.8406 739.623 303.525 -248.252 PRESSAVG: 370100 47.0489 -192.595 -94.9625 15.7899 37.4714 64.9684 286.808 187.443 11.3621 GPRESSAVG: 370100 48.945 -192.307 -90.2216 26.8573 27.355 62.6323 275.214 190.751 19.3379 ENERGY: 370100 2740.2973 12055.7658 6378.1241 252.0793 -122448.2506 1951.2750 730.9541 0.0000 30787.2650 -67552.4900 299.8018 -67335.6357 -67338.4309 299.6469 68.1729 70.8509 457829.8932 31.9608 31.8793 PRESSURE: 370150 -246.53 -66.6753 -67.547 -482.788 -28.2808 162.139 61.4572 63.9259 39.6062 GPRESSURE: 370150 -42.4702 -76.589 -88.4931 -456.398 -104.652 119.621 146.71 152.66 13.5518 PRESSAVG: 370150 7.2379 63.1137 116.091 -276.007 -15.7938 -91.4528 366.944 -106.339 -38.33 GPRESSAVG: 370150 8.64471 53.4052 110.231 -282.597 -17.8622 -98.4986 361.27 -102.232 -34.425 ENERGY: 370150 2788.6698 12032.9622 6378.7068 254.1376 -122261.2277 1876.3464 734.9146 0.0000 30595.4383 -67600.0519 297.9338 -67383.7610 -67386.2983 299.3461 -78.4016 -44.5234 459068.5836 -15.6286 -14.5475 TCL: membrane dimensions at step 119200: {16.2505135721 -15.3043999957} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 5926 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 10740 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15324 15345 15633 15804 15882 15990 16053 16086 16215 19018 19126 19270 19390 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 27916 28984 30867 30945 32708 36558 36642 36720 39217 40930 43003 44644 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4603 4624 4651 4654 4681 4705 4741 4771 4777 4855 4948 4960 4966 4996 5068 5221 5323 5569 5584 9855 9879 9906 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15186 15282 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15984 16032 16068 16074 16077 16083 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 19861 20659 20764 21346 22699 24403 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 30885 30897 32765 32822 34603 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39739 39829 43387 43858 45253 45322 TCL: Reassign waters to push at step: 119200 PRESSURE: 370200 184.927 277.932 -49.5629 391.239 -209.85 108.167 -153.879 11.3397 -520.408 GPRESSURE: 370200 208.618 287.793 0.311807 438.622 -187.133 120.053 -169.472 118.027 -510.95 PRESSAVG: 370200 116.463 125.931 113.607 -22.7666 -0.789369 182.878 118.248 104.795 115.64 GPRESSAVG: 370200 109.843 128.424 119.686 -10.1246 10.2797 184.617 123.131 106.714 112.787 ENERGY: 370200 2851.4773 12016.3484 6336.7754 249.2235 -122570.4537 1905.2990 727.5785 0.0000 30835.0284 -67648.7233 300.2669 -67428.5005 -67445.3548 299.7483 -181.7773 -163.1550 458158.0391 77.1045 77.6366 PRESSURE: 370250 -411.212 -71.2765 -249.921 422.622 107.099 -36.9945 -458.801 -67.2249 397.716 GPRESSURE: 370250 -439.865 -202.473 -130.31 479.423 242.061 -145.644 -487.513 -144.495 395.882 PRESSAVG: 370250 13.8539 4.18953 -242.411 310.545 37.9967 212.061 -351.285 77.975 -44.5948 GPRESSAVG: 370250 16.6649 3.51217 -242.043 310.652 41.5244 209.389 -343.582 61.5974 -43.436 ENERGY: 370250 2808.3640 11904.1663 6378.6025 258.7924 -122401.5430 1857.1228 757.6416 0.0000 30675.4617 -67761.3917 298.7131 -67549.4892 -67532.5416 299.1077 31.2011 66.0262 459029.8543 2.4186 4.9178 TCL: membrane dimensions at step 119300: {16.2558849239 -15.3120481268} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5482 5611 5713 5740 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 10740 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15324 15633 15804 15882 15990 16053 16086 16215 19018 19126 19132 19390 19636 19711 19837 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 27397 27916 28984 30867 30945 32708 34744 36720 39217 40930 43003 44644 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4960 4966 4996 5068 5221 5323 5434 5569 5584 5668 9855 9879 9906 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15186 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15984 16032 16068 16077 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 20764 21346 22699 24403 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 30885 32765 32822 32855 34603 34726 34732 36588 36657 36723 37195 38086 38197 39331 39715 39739 39829 40126 43387 43858 45253 45322 TCL: Reassign waters to push at step: 119300 PRESSURE: 370300 -220.591 -774.329 -391.708 -97.6326 -140.56 -332.012 -190.923 -313.926 -386.666 GPRESSURE: 370300 -198.557 -682.879 -334.376 -222.241 -192.129 -413.309 -159.582 -217.51 -295.37 PRESSAVG: 370300 -83.8207 -408.446 -213.139 256.631 -50.6542 15.8971 -258.034 -32.9303 -8.25006 GPRESSAVG: 370300 -79.4774 -394.611 -207.924 255.601 -64.5765 13.9816 -264.657 -31.9504 4.21745 ENERGY: 370300 2819.7539 11887.3430 6344.2700 240.5460 -122576.7451 1996.4067 714.1061 0.0000 30744.6523 -67829.6669 299.3868 -67616.8135 -67603.6382 298.6615 -249.2723 -228.6854 458304.3983 -47.5750 -46.6122 PRESSURE: 370350 311.046 -136.742 -221.605 -39.7929 286.964 -374.202 204.323 -14.7049 -159.382 GPRESSURE: 370350 277.489 -206.673 -91.2793 -69.5979 402.682 -249.472 134.586 -168.303 -179.535 PRESSAVG: 370350 -5.37825 -342.474 -304.652 50.6768 -45.8976 -269.724 49.3613 -49.1817 45.6196 GPRESSAVG: 370350 -9.76203 -357.781 -305.699 54.0778 -37.1764 -268.689 45.9272 -43.64 34.8289 ENERGY: 370350 2810.3393 11993.9898 6360.7664 249.0650 -122593.7467 2037.2671 720.4950 0.0000 30632.4345 -67789.3895 298.2941 -67574.9329 -67571.7099 299.1473 146.2095 166.8787 458620.8421 -1.8854 -4.0365 TCL: membrane dimensions at step 119400: {16.2308088664 -15.3127200175} TCL: Waters to push Up: 4435 4453 4564 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5482 5611 5713 5740 5800 5827 5968 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15324 15633 15804 15882 15990 16053 16086 16215 16227 18952 19018 19126 19390 19636 19711 19837 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 27397 27916 28984 30834 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45706 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5113 5221 5323 5434 5569 5584 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15984 16068 16077 16083 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 20764 21346 22699 24403 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 30885 32765 32822 32843 32855 34603 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44932 45253 TCL: Reassign waters to push at step: 119400 PRESSURE: 370400 -27.2735 349.314 159.944 -166.152 -178.007 -382.934 105.122 -198.538 452.566 GPRESSURE: 370400 -20.6874 374.752 177.704 -210.263 -143.238 -366.823 183.02 -347.626 469.33 PRESSAVG: 370400 -72.4268 27.0702 -9.00795 -263.195 70.4123 -366.021 161.611 -26.4025 -93.2886 GPRESSAVG: 370400 -72.5039 26.5764 -8.58264 -271.785 65.772 -354.834 169.053 -29.8923 -79.7213 ENERGY: 370400 2852.9308 11938.2712 6318.3963 264.1408 -122640.3693 1828.3280 715.5045 0.0000 30837.8978 -67884.8999 300.2948 -67669.7808 -67671.5362 298.7767 82.4287 101.8017 458486.0610 -31.7677 -28.8177 PRESSURE: 370450 -187.464 116.989 265.878 -137.967 -476.795 190.823 165.674 171.915 -44.1813 GPRESSURE: 370450 -307.233 82.1841 342.562 -133.435 -367.645 168.751 162.825 214.716 44.2454 PRESSAVG: 370450 85.7193 325.975 229.123 -107.697 0.233547 -100.878 136.856 -50.1127 73.1935 GPRESSAVG: 370450 91.6255 328.539 238.48 -108.023 2.75616 -106.846 124.503 -50.443 69.1825 ENERGY: 370450 2672.7777 11981.8196 6350.0478 253.4605 -122175.3844 1739.5020 728.2728 0.0000 30570.0922 -67879.4119 297.6870 -67666.5301 -67659.0488 298.2220 -236.1467 -210.2106 459354.5853 53.0488 54.5214 TCL: membrane dimensions at step 119500: {16.2093370294 -15.2884066511} TCL: Waters to push Up: 4435 4453 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5482 5611 5713 5740 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15225 15324 15345 15633 15804 15882 15990 16053 16086 16215 19018 19126 19270 19390 19636 19711 19837 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 27397 27916 28984 30867 30945 34744 36558 36642 36720 39217 40930 43945 44644 45706 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4576 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 4996 5068 5113 5221 5323 5569 5584 5668 5809 9855 9879 9906 10188 10287 10341 10350 10353 10371 10383 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15984 16068 16077 16083 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 30885 32765 32822 32855 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44932 45253 TCL: Reassign waters to push at step: 119500 PRESSURE: 370500 -163.865 -337.644 -293.854 56.061 227.214 84.9312 -91.2162 -121.137 -126.683 GPRESSURE: 370500 -69.8564 -431.469 -266.757 -52.2215 178.557 98.6537 40.066 -220.04 -75.1587 PRESSAVG: 370500 27.197 108.968 83.1356 233.299 54.1289 43.5235 108.482 -93.1795 -18.2704 GPRESSAVG: 370500 20.9659 102.08 79.1343 235.743 58.5069 39.5459 119.74 -89.58 -19.8373 TIMING: 370500 CPU: 3362.11, 0.0280396/step Wall: 3362.11, 0.0280396/step, 1.02422 hours remaining, 87882 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370500 2682.3858 12011.2022 6351.6803 227.3192 -122389.0950 1861.5233 721.3840 0.0000 30601.5707 -67932.0296 297.9935 -67719.5967 -67713.7693 298.3132 -21.1112 11.1807 458169.9228 21.0185 19.8785 PRESSURE: 370550 -288.492 -103.579 -462.612 193.918 250.476 64.6777 14.9612 5.51865 733.738 GPRESSURE: 370550 -146.309 -43.9349 -423.858 208.68 249.231 117.165 -117.232 22.501 633.686 PRESSAVG: 370550 -74.8889 -212.444 -285.996 172.65 23.9209 142.866 39.2398 23.802 -80.9311 GPRESSAVG: 370550 -69.4198 -206.305 -292.503 168.128 21.2727 142.112 43.8523 26.7358 -83.6689 ENERGY: 370550 2729.5836 12000.4288 6343.1211 247.1546 -122753.3294 2120.7130 730.8247 0.0000 30596.7547 -67984.7488 297.9466 -67768.0688 -67782.1964 297.7341 231.9073 245.5358 458439.0993 -43.9664 -43.9387 TCL: membrane dimensions at step 119600: {16.207350515 -15.2435128026} TCL: Waters to push Up: 4435 4453 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5482 5611 5713 5740 5800 5827 5968 6031 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16215 16227 19018 19126 19132 19270 19390 19636 19711 19837 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28291 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 44644 45706 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4960 4966 4996 5068 5113 5221 5323 5434 5569 5584 5668 9855 9879 9906 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15984 16068 16077 16083 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 20764 21346 22699 24403 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 30885 32765 32822 32855 34603 34726 34732 36588 36657 36723 36856 37195 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44932 45253 TCL: Reassign waters to push at step: 119600 PRESSURE: 370600 673.746 168.946 -297.37 269.387 208.816 -94.7832 145.223 -224.438 255.191 GPRESSURE: 370600 556.656 216.619 -333.421 130.109 270.924 17.3937 -6.88789 -255.425 380.893 PRESSAVG: 370600 57.7976 -93.5061 -510.858 77.3053 0.126293 -34.6242 18.0605 -174.659 159.745 GPRESSAVG: 370600 53.7844 -89.6487 -510.808 76.342 2.64004 -28.1099 -1.11351 -180.719 164.922 ENERGY: 370600 2729.0741 11906.1227 6378.9355 253.4035 -122387.0704 1961.1212 710.7788 0.0000 30549.5471 -67898.0875 297.4869 -67691.4097 -67672.1694 297.8451 379.2507 402.8247 458701.5006 72.5563 73.7820 PRESSURE: 370650 31.0006 136.538 175.004 -299.427 -121.844 -120.443 23.7773 -197.415 215.77 GPRESSURE: 370650 78.9863 81.3382 237.344 -310.478 -113.928 -169.092 86.9184 -187.463 202.646 PRESSAVG: 370650 -10.551 51.7836 -81.1239 -148.003 -34.6083 -43.0592 11.7344 -140.721 -97.5826 GPRESSAVG: 370650 -15.6823 41.6505 -77.9613 -156.84 -38.391 -56.4053 22.8798 -134.211 -88.6642 ENERGY: 370650 2778.9830 11931.6068 6337.1821 254.6738 -122140.2754 1575.1513 720.0122 0.0000 30746.9944 -67795.6718 299.4096 -67582.1417 -67588.1935 298.5672 41.6424 55.9014 458313.7677 -47.5806 -47.5792 TCL: membrane dimensions at step 119700: {16.2441810191 -15.2542647518} TCL: Waters to push Up: 4435 4453 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5422 5482 5611 5713 5800 5827 5968 9852 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10332 10386 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16215 16227 18952 19018 19126 19132 19390 19636 19711 19837 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 27397 27916 28291 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4960 4966 4996 5068 5113 5221 5323 5434 5569 5584 5668 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15549 15552 15615 15654 15756 15984 16068 16074 16077 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 20764 20989 21346 22699 24403 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 30885 32765 32822 32855 34603 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39739 39829 43387 43858 44842 44932 45253 45322 TCL: Reassign waters to push at step: 119700 PRESSURE: 370700 -434.472 120.412 678.482 -368.163 129.242 138.884 140.447 53.1634 112.459 GPRESSURE: 370700 -365.41 122.766 600.168 -335.222 203.913 271.822 71.5604 89.5198 25.2022 PRESSAVG: 370700 6.58698 151.963 525.751 -366.357 72.018 217.847 141.277 91.3273 -13.7672 GPRESSAVG: 370700 18.6762 178.076 524.189 -367.923 70.2745 223.679 130.891 90.5048 -20.6001 ENERGY: 370700 2751.8491 11965.7386 6361.1579 247.5785 -122202.1002 1848.4685 732.6134 0.0000 30485.3615 -67809.3329 296.8619 -67596.0444 -67596.9747 298.6216 -64.2570 -45.4313 458497.9425 21.6126 22.7836 PRESSURE: 370750 -0.692281 185.379 729.5 -206.842 413.33 -3.56165 391.578 -106.895 -351.946 GPRESSURE: 370750 -34.1537 206.755 811.111 -262.428 292.751 115.697 299.306 -104.81 -215.764 PRESSAVG: 370750 85.9096 350.221 480.587 -67.8006 -115.675 189.426 41.7821 86.466 -74.5039 GPRESSAVG: 370750 69.3826 328.88 503.839 -66.6961 -113.887 191.785 31.0675 95.1454 -69.7221 ENERGY: 370750 2695.9523 11817.8448 6358.0974 245.7096 -122320.7243 1786.3524 739.2050 0.0000 30790.1606 -67887.4022 299.8300 -67677.5633 -67663.9447 298.5068 20.2307 14.2780 458229.1454 -34.7564 -38.0755 TCL: membrane dimensions at step 119800: {16.257081239 -15.2694343399} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5482 5611 5713 5800 5827 5968 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10332 10386 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 15990 16053 16086 16215 16227 18952 19018 19126 19390 19636 19711 19837 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 27397 27916 28984 30867 30945 32708 34744 36558 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4576 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 4996 5068 5113 5221 5323 5434 5569 5584 5668 9855 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15984 16068 16074 16077 16083 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 20764 20989 21346 22699 24403 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 30885 32765 32822 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44842 44932 45253 45322 TCL: Reassign waters to push at step: 119800 PRESSURE: 370800 349.371 -252.464 -115.83 -268.067 236.775 207.332 283.294 42.9436 -392.673 GPRESSURE: 370800 549.29 -300.765 -53.9354 -159.063 228.222 230.534 215.689 9.88241 -437.79 PRESSAVG: 370800 -22.4397 9.02552 -10.3652 -174.352 25.3759 178.574 55.2724 75.9876 16.0798 GPRESSAVG: 370800 -18.3197 10.9158 -11.3455 -165.579 17.5292 162.779 49.3348 70.461 19.1006 ENERGY: 370800 2774.7673 12003.4127 6323.2877 253.5347 -122677.1270 1994.8184 716.0721 0.0000 30727.8032 -67883.4310 299.2227 -67671.2858 -67667.8243 298.8020 64.4911 113.2407 457735.0782 6.3387 6.1034 PRESSURE: 370850 40.4919 -194.459 -168.928 59.6408 -198.578 50.5959 203.568 -69.7384 417.657 GPRESSURE: 370850 21.0698 -68.6575 -93.494 67.6824 -47.238 -20.4589 156.331 -146.298 377.835 PRESSAVG: 370850 30.3666 -195.98 -312.467 -21.1682 50.2263 82.8178 122.253 -51.7732 47.9479 GPRESSAVG: 370850 28.4979 -183.544 -320.111 -23.4894 54.9138 95.4881 135.383 -67.2369 44.9418 ENERGY: 370850 2769.0009 11950.6940 6321.9025 254.1664 -122461.9227 1992.2230 725.6639 0.0000 30586.4405 -67861.8314 297.8462 -67651.1869 -67642.0998 299.1052 86.5235 117.2223 457772.7885 42.8470 42.7845 TCL: membrane dimensions at step 119900: {16.2732139462 -15.2086114077} TCL: Waters to push Up: 4435 4453 4564 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5482 5611 5737 5800 5827 5968 6031 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14982 15054 15120 15132 15165 15225 15324 15633 15804 15882 15990 16053 16086 16215 16227 19018 19126 19390 19636 19711 19837 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 27397 27916 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4960 4966 4996 5068 5113 5221 5323 5569 5584 5668 9855 9906 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10617 10698 10818 10821 10977 14913 14949 14955 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15756 15825 15984 16032 16068 16074 16077 16083 19000 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 20764 20989 21346 22699 24403 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44932 45253 TCL: Reassign waters to push at step: 119900 PRESSURE: 370900 504.268 145.216 -143.297 534.015 -91.9352 -431.44 45.8182 -246.872 182.035 GPRESSURE: 370900 562.004 161.977 -204.571 415.738 -135.887 -485.41 -7.62487 -284.57 300.144 PRESSAVG: 370900 -45.7574 -231.998 -251.387 104.535 75.0047 -349.894 29.6501 -284.89 -127.853 GPRESSAVG: 370900 -45.8098 -236.135 -249.614 93.5483 73.9509 -345.204 29.012 -275.253 -122.295 ENERGY: 370900 2811.3633 11988.4720 6394.5402 239.0079 -122504.9967 1987.2621 733.9668 0.0000 30534.2835 -67816.1010 297.3383 -67603.4655 -67601.7454 298.2176 198.1226 242.0869 457233.9314 -32.8687 -31.3847 PRESSURE: 370950 -255.613 -3.53853 396.624 126.924 -236.293 -7.62972 251.355 333.872 -80.7666 GPRESSURE: 370950 -375.12 236.04 308.417 112.092 -170.787 -117.701 437.41 228.347 48.9008 PRESSAVG: 370950 100.235 -87.9797 224.312 185.891 -19.7191 -181.582 194.148 81.8415 72.5528 GPRESSAVG: 370950 103.007 -98.1361 223.402 189.116 -24.4793 -180.253 188.636 85.9465 70.4197 ENERGY: 370950 2786.2250 11962.6990 6329.7674 231.0240 -122297.9467 1714.8242 729.6457 0.0000 30654.8370 -67888.9244 298.5122 -67672.4452 -67682.5022 298.0940 -190.8910 -165.6684 458353.0177 51.0230 49.6491 TCL: membrane dimensions at step 120000: {16.2428052413 -15.1746349603} TCL: Waters to push Up: 4435 4453 4564 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5482 5611 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15225 15324 15633 15804 15882 15990 16053 16086 16215 16227 19018 19126 19132 19390 19636 19711 19837 20071 20485 20545 20818 23452 23800 25804 25852 25921 26260 27397 27916 28984 30867 30945 32708 34744 36642 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4960 4966 4996 5068 5113 5221 5323 5434 5569 5584 5668 5809 9855 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15549 15552 15615 15756 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 20764 20989 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44842 44932 45253 TCL: Reassign waters to push at step: 120000 PRESSURE: 371000 104.251 -37.1746 31.0062 -174.156 28.9447 -31.3646 -267.715 141.395 948.822 GPRESSURE: 371000 102.931 112.422 138.765 -124.335 102.635 -48.4783 -290.392 83.678 927.327 PRESSAVG: 371000 49.4379 240.282 434.898 186.377 -100.5 -152.609 220.784 75.0262 68.6915 GPRESSAVG: 371000 46.4965 241.491 438.561 188.752 -97.7955 -155.836 227.117 77.0532 68.0487 TIMING: 371000 CPU: 3376.18, 0.0281521/step Wall: 3376.18, 0.0281521/step, 1.02442 hours remaining, 88022 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 371000 2687.6744 11892.2127 6365.9611 249.0659 -122385.9929 1829.0211 713.2634 0.0000 30618.3180 -68030.4763 298.1566 -67819.8663 -67809.4940 297.9238 360.6724 377.6311 458047.0383 5.8763 5.5832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 371000 WRITING COORDINATES TO DCD FILE AT STEP 371000 WRITING COORDINATES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 371050 447.22 152.857 332.86 13.5673 -367.358 159.386 173.872 40.9224 -370.337 GPRESSURE: 371050 393.657 144.253 168.663 35.4346 -336.169 66.2154 161.598 -23.1035 -179.335 PRESSAVG: 371050 -97.7087 196.945 348.26 29.4947 -65.7938 -15.8329 13.3847 28.6452 45.0352 GPRESSAVG: 371050 -93.3606 193.354 344.803 33.2023 -65.1975 -15.6873 22.027 23.4531 47.5428 ENERGY: 371050 2720.2606 12021.4934 6307.0054 231.2473 -122258.6192 1831.2182 715.5305 0.0000 30518.0255 -67913.8383 297.1800 -67700.8129 -67705.4360 297.5171 -96.8251 -40.6157 458333.4057 -39.4891 -37.0051 TCL: membrane dimensions at step 120100: {16.275820225 -15.177612986} TCL: Waters to push Up: 4435 4453 4564 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5482 5611 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15324 15582 15633 15804 15828 15882 15990 16053 16086 16215 16227 19018 19126 19390 19636 19711 19837 20071 20398 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 27397 27916 28291 28984 30867 30945 32708 34744 36720 39217 40930 41104 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4960 4966 4996 5068 5113 5221 5323 5434 5569 5584 5668 5809 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10584 10590 10596 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15756 15984 16032 16068 16074 16077 19000 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 20764 20989 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44932 45253 TCL: Reassign waters to push at step: 120100 PRESSURE: 371100 -74.7495 -84.4941 -405.583 -240.338 509.998 -225.199 26.754 -431.711 773.784 GPRESSURE: 371100 -104.983 7.96127 -95.1265 -177.183 600.355 -217.487 -64.8051 -340.884 792.043 PRESSAVG: 371100 13.3353 177.94 0.181478 3.76688 -31.1309 -147.344 111.856 -377.522 -28.7537 GPRESSAVG: 371100 3.22898 187.716 12.8636 8.57506 -27.1939 -143.648 99.8955 -370.51 -25.5178 ENERGY: 371100 2742.4463 11880.3893 6341.0622 261.0502 -122473.1730 1990.3112 724.7184 0.0000 30632.8648 -67900.3305 298.2983 -67684.4487 -67696.9356 298.6701 403.0108 429.1384 457343.6097 -15.5164 -16.4943 PRESSURE: 371150 154.75 -12.0189 -337.128 -104.628 179.447 -276.844 -25.6886 -221.817 -21.4779 GPRESSURE: 371150 214.238 -59.9538 -208.91 -62.2075 151.254 -191.915 -152.947 -304.319 62.2923 PRESSAVG: 371150 16.9246 90.2367 -338.005 -20.7977 4.51094 -245.683 139.922 -316.11 63.2931 GPRESSAVG: 371150 19.7661 81.9776 -339.848 -31.1691 7.43481 -249.616 148.37 -321.463 57.7847 ENERGY: 371150 2726.8660 11956.9928 6289.1423 228.9086 -122629.0047 2073.8309 748.2605 0.0000 30624.1576 -67980.8459 298.2135 -67768.8939 -67766.2740 298.5638 104.2397 142.5946 457310.1166 28.2429 28.3285 TCL: membrane dimensions at step 120200: {16.3046651923 -15.223452251} TCL: Waters to push Up: 4435 4453 4564 4594 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5422 5611 5713 5740 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 14982 15030 15042 15054 15120 15132 15165 15225 15324 15582 15633 15804 15828 15882 15990 16053 16086 16215 16227 19018 19126 19132 19390 19636 19711 19837 20071 20398 20485 20545 20818 22450 23452 23800 25804 25852 26260 27397 27916 28291 28984 30867 30945 32708 34744 36720 39217 40930 43003 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5113 5221 5323 5569 5584 5668 9855 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14955 14994 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15756 15984 16032 16068 16074 16077 19000 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 21346 22699 24073 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 43387 43858 44932 45253 TCL: Reassign waters to push at step: 120200 PRESSURE: 371200 -881.289 -39.8784 393.222 -244.026 -227.005 -250.602 256.031 -345.715 -60.1688 GPRESSURE: 371200 -795.252 93.1546 365.545 -202.486 -151.228 -254.562 353.536 -286.3 -178.811 PRESSAVG: 371200 -5.96229 86.9798 45.6096 -28.9124 74.5942 -173.793 202.183 -219.531 57.8285 GPRESSAVG: 371200 -3.9428 93.8888 44.6812 -35.2922 74.3703 -172.415 201.981 -231.655 56.3105 ENERGY: 371200 2747.2966 12038.4123 6317.6217 261.5774 -122195.5931 1729.0456 743.7668 0.0000 30409.2398 -67948.6328 296.1206 -67732.3376 -67748.4328 297.7552 -389.4878 -375.0969 457564.5264 42.1535 42.2460 PRESSURE: 371250 -367.282 301.314 -306.469 73.1894 -173.549 116.814 -493.488 -68.1342 95.3918 GPRESSURE: 371250 -320.622 167.963 -213.096 9.03626 -78.5779 190.203 -407.369 -57.06 53.822 PRESSAVG: 371250 -22.0828 173.584 389.946 -73.3524 18.254 49.5041 167.852 -102.539 -81.8472 GPRESSAVG: 371250 -20.8846 178.937 392.405 -73.9961 16.2001 57.225 166.321 -87.0372 -78.9597 ENERGY: 371250 2815.0362 12057.8948 6238.1567 260.6871 -122324.9532 1682.7483 727.6666 0.0000 30572.4954 -67970.2681 297.7104 -67759.6241 -67752.9567 298.1951 -148.4797 -115.1259 457739.3251 -28.5587 -27.8814 TCL: membrane dimensions at step 120300: {16.2766713591 -15.229179997} TCL: Waters to push Up: 4435 4453 4564 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5422 5611 5713 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15225 15324 15456 15633 15804 15882 15990 16053 16086 16215 16227 19018 19126 19270 19390 19528 19636 20071 20398 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 27397 27916 28291 28984 30867 30945 32708 34744 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5113 5221 5323 5434 5569 5584 5668 5809 9855 9879 9906 9939 10188 10287 10341 10350 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14949 14955 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15756 15825 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 21346 22699 24073 24403 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 30885 32765 32822 32855 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 43387 43858 44842 44932 45253 TCL: Reassign waters to push at step: 120300 PRESSURE: 371300 422.297 -71.4538 -78.5541 4.90349 229.783 374.36 -204.087 235.426 765.939 GPRESSURE: 371300 453.305 -25.8737 11.3603 -60.8774 168.313 383.645 -269.114 252.661 821.128 PRESSAVG: 371300 -93.2503 35.1121 50.7411 -40.1155 12.5908 140.377 -54.7917 -41.4284 31.1569 GPRESSAVG: 371300 -95.0997 31.0834 53.89 -25.7649 15.4392 142.213 -54.9076 -45.8623 32.953 ENERGY: 371300 2763.1889 11984.2312 6283.4945 257.4225 -122349.9854 1791.7925 715.5254 0.0000 30706.3044 -67848.0261 299.0134 -67637.5844 -67625.7850 298.2002 472.6728 480.9154 457608.6867 -16.5008 -15.5692 PRESSURE: 371350 289.91 81.0079 407.614 345.475 -541.225 273.26 232.585 161.116 -692.211 GPRESSURE: 371350 283.067 131.066 468.869 391.589 -476.207 230.784 7.13116 224.223 -694.729 PRESSAVG: 371350 9.36688 -80.9861 -22.0197 99.7565 -18.0301 134.112 -216.687 23.4239 -79.2493 GPRESSAVG: 371350 13.3528 -89.4424 -29.7994 86.3683 -19.051 135.372 -221.728 40.6254 -76.6243 ENERGY: 371350 2805.1717 12006.6518 6306.9917 240.8834 -122235.6970 1691.0870 738.5250 0.0000 30566.4532 -67879.9332 297.6515 -67668.1340 -67659.2857 298.6644 -314.5085 -295.9564 458753.9795 -29.3042 -27.4408 LDB: TIME 3396.39 LOAD: AVG 2.60786 MAX 2.74512 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.692874 LDB: TIME 3396.39 LOAD: AVG 2.60786 MAX 2.65813 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.692874 TCL: membrane dimensions at step 120400: {16.3257977083 -15.2792078257} TCL: Waters to push Up: 4435 4453 4564 4630 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5422 5482 5611 5740 5800 5827 5968 9852 9858 9882 9918 9987 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14982 15030 15054 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16215 16227 19018 19126 19132 19390 19636 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 27397 27916 28291 28984 30834 30867 30945 32708 34744 36642 36720 39217 40930 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9879 9906 9939 10188 10287 10341 10350 10371 10383 10455 10461 10590 10596 10617 10623 10698 10818 10821 10977 11004 14913 14949 14955 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15756 15984 16032 16068 16074 16077 19000 19021 19030 19060 19123 19147 19183 19195 19234 19246 19276 19333 19357 19393 19411 19678 19744 19771 20764 21346 22699 24073 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39715 39739 39829 43387 43858 44932 45253 TCL: Reassign waters to push at step: 120400 PRESSURE: 371400 -180.35 -149.549 66.7262 51.1021 27.6346 225.085 183.941 239.07 -573.068 GPRESSURE: 371400 -54.3819 -246.124 14.5835 204.436 56.3016 247.594 138.108 147.424 -564.268 PRESSAVG: 371400 -44.5289 -37.3609 117.218 208.607 -5.64711 66.314 82.7491 33.7626 -46.5323 GPRESSAVG: 371400 -48.8847 -34.0536 118.6 219.819 8.98846 67.5509 91.4772 17.1163 -49.5603 ENERGY: 371400 2811.2181 12125.5948 6344.7558 247.0793 -122262.7872 1766.3606 717.5466 0.0000 30415.2158 -67835.0161 296.1788 -67621.5328 -67617.9402 298.0340 -241.9278 -187.4494 458239.9065 -32.2361 -29.8189 PRESSURE: 371450 -666.76 8.04041 105.363 167.482 -170.337 -10.4794 103.953 6.61838 -153.688 GPRESSURE: 371450 -619.642 20.1928 158.239 186.962 -191.657 145.865 167.169 27.0067 -131.719 PRESSAVG: 371450 -52.4711 -121.184 33.7068 41.2853 -4.99649 -11.3329 92.2681 18.5213 121.953 GPRESSAVG: 371450 -42.4786 -121.864 41.6419 46.1091 -11.8586 -12.845 89.1766 22.7233 118.233 ENERGY: 371450 2833.4131 12076.0924 6300.2502 251.5215 -122321.4522 1722.0019 713.6646 0.0000 30631.0750 -67793.4336 298.2808 -67574.9785 -67592.3831 299.0774 -330.2617 -314.3393 458057.5470 21.4953 21.2985 TCL: membrane dimensions at step 120500: {16.3068593162 -15.2163835977} TCL: Waters to push Up: 4435 4453 4564 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5611 5740 5800 5827 5968 9852 9858 9882 9918 9990 10047 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15042 15054 15120 15132 15165 15225 15324 15345 15582 15633 15804 15882 15990 16053 16086 16215 16227 19018 19126 19390 19636 20071 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 27397 27916 28291 28984 30834 30867 30945 32708 34744 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4624 4651 4654 4681 4771 4777 4855 4960 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 11004 14913 14949 14955 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15984 16032 16068 16077 19000 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 21346 22699 24073 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38086 38197 39331 39715 43387 43858 44932 45253 45322 TCL: Reassign waters to push at step: 120500 PRESSURE: 371500 173.849 -66.1577 65.8381 146.891 38.5716 -99.7321 218.292 -167.386 222.487 GPRESSURE: 371500 132.04 -20.8138 -126.478 163.185 48.2523 -88.2099 173.128 -107.566 278.071 PRESSAVG: 371500 18.12 -211.094 109.647 -3.0462 79.0287 144.491 170.831 93.2172 -40.7633 GPRESSAVG: 371500 16.0373 -207.078 104.136 -7.03648 76.9443 130.82 171.455 104.267 -40.6285 TIMING: 371500 CPU: 3390.3, 0.0282338/step Wall: 3390.3, 0.0282338/step, 1.02347 hours remaining, 87940 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 371500 2796.0342 12120.6887 6347.5789 256.7896 -122557.2482 1899.8007 736.1212 0.0000 30466.8369 -67933.3981 296.6815 -67709.4823 -67742.1563 298.2917 144.9690 152.7876 457972.1959 18.7951 17.4510 PRESSURE: 371550 -45.6797 331.104 -57.2179 363.793 41.896 -62.513 168.31 -37.4388 -200.544 GPRESSURE: 371550 -10.8129 312.165 -16.743 386.187 159.062 31.1325 219.835 -197.754 -317.539 PRESSAVG: 371550 -93.1877 139.258 -58.8181 238.421 -40.184 -5.81802 187.674 -3.45751 -15.2903 GPRESSAVG: 371550 -96.9111 135.81 -58.3021 235.462 -35.929 -3.10857 193.226 -15.3289 -21.0678 ENERGY: 371550 2720.5575 11995.3001 6341.1381 243.0100 -122148.1109 1597.2495 746.1361 0.0000 30619.9333 -67884.7862 298.1723 -67671.5382 -67667.7597 298.1421 -68.1093 -56.4300 458446.7318 -49.5540 -51.3027 TCL: membrane dimensions at step 120600: {16.3156562533 -15.2023306458} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14982 15030 15042 15054 15120 15132 15165 15225 15324 15345 15582 15633 15804 15828 15882 15990 16053 16086 16215 16227 19018 19126 19390 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 27397 28291 28984 30867 30945 32708 34744 36642 36720 39217 40930 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4960 4966 4996 5068 5221 5323 5569 5584 5809 9855 9906 9939 10188 10350 10353 10371 10383 10455 10461 10590 10617 10623 10698 10818 10821 10977 11004 14913 14949 14955 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15984 16032 16068 16074 16077 19000 19021 19030 19060 19123 19147 19183 19195 19234 19246 19276 19333 19357 19393 19411 19678 19744 19771 21346 22699 24073 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 43387 43858 45253 45322 TCL: Reassign waters to push at step: 120600 PRESSURE: 371600 -489.857 30.8416 -80.7961 357.249 -106.806 79.832 -121.936 166.189 92.0935 GPRESSURE: 371600 -460.979 10.502 -119.488 172.685 -170.512 -90.108 -43.3081 95.8137 171.945 PRESSAVG: 371600 -34.1004 168.291 -54.2274 296.866 -15.3614 -154.213 63.0646 -108.525 94.8854 GPRESSAVG: 371600 -36.2736 174.053 -53.6555 290.52 -19.7084 -158.896 58.3873 -105.312 102.066 ENERGY: 371600 2763.9260 12007.6941 6377.5833 256.5724 -122518.8945 1895.5273 730.7021 0.0000 30644.1774 -67842.7119 298.4084 -67627.1876 -67635.7754 298.2688 -168.1896 -153.1821 458376.6259 15.1412 15.3614 PRESSURE: 371650 365.962 -401.828 146.396 182.279 -595.728 -12.8779 -335.092 22.6012 -246.94 GPRESSURE: 371650 216.125 -554.439 93.2975 126.762 -491.14 93.644 -426.751 -64.6086 -175.543 PRESSAVG: 371650 -41.282 -169.172 41.2021 336.933 -62.6746 -123.509 -237.387 -36.3993 -20.9171 GPRESSAVG: 371650 -45.7498 -177.923 31.186 349.676 -56.1878 -113.201 -236.21 -34.7122 -25.9612 ENERGY: 371650 2676.1825 12009.6377 6354.6054 268.8561 -122164.6252 1629.3694 743.7333 0.0000 30637.6484 -67844.5924 298.3448 -67630.4440 -67633.4583 298.3188 -158.9020 -150.1859 458957.0784 -41.6246 -42.6329 TCL: membrane dimensions at step 120700: {16.2761098847 -15.2037552299} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5611 5740 5800 5827 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15225 15324 15345 15582 15633 15804 15828 15882 15990 16053 16086 16215 16227 19126 19132 19270 19390 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 28291 28984 30834 30867 30945 32708 34744 36642 36720 39217 40930 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4960 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9906 9939 10188 10341 10350 10353 10371 10383 10461 10590 10617 10698 10818 10821 10977 14913 14949 14955 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15984 16032 16068 16074 16077 19000 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19393 19411 19678 19744 19771 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 38197 39331 39643 39715 40126 43387 43858 45217 45253 TCL: Reassign waters to push at step: 120700 PRESSURE: 371700 17.333 -237.32 91.4076 -23.7916 90.4116 259.238 -79.3967 106.069 -519.006 GPRESSURE: 371700 118.089 -255.267 176.889 128.048 35.1782 381.966 -80.0509 141.717 -475.323 PRESSAVG: 371700 29.8611 -108.19 284.189 305.17 36.5665 310.846 -88.1838 158.547 53.9778 GPRESSAVG: 371700 22.7363 -101.129 288.09 297.053 26.845 310.905 -103.501 161.85 64.9331 ENERGY: 371700 2660.2764 12008.5706 6356.4057 240.6566 -121930.8006 1370.5093 717.1487 0.0000 30767.0688 -67810.1645 299.6051 -67597.6026 -67594.3244 298.7530 -137.0871 -107.3520 459273.1649 40.1351 38.1715 PRESSURE: 371750 56.9118 -50.6244 -317.407 -382.422 27.6398 -481.797 45.0436 -141.548 532.466 GPRESSURE: 371750 100.448 -32.209 -378.739 -488.281 28.5567 -453.934 73.9575 -206.427 566.719 PRESSAVG: 371750 31.8241 -9.25839 16.001 -77.9794 14.5509 -187.053 138.601 -169.464 -70.1493 GPRESSAVG: 371750 42.4695 -13.9764 7.40109 -76.9454 6.69622 -191.562 149.483 -167.634 -72.1163 ENERGY: 371750 2804.2924 11936.3110 6350.9530 257.3654 -122534.6180 2025.9407 730.8034 0.0000 30741.1993 -67687.7528 299.3532 -67474.3603 -67473.2786 299.0095 205.6724 231.9079 457929.8538 -7.9248 -7.6502 TCL: membrane dimensions at step 120800: {16.2868465124 -15.191760275} TCL: Waters to push Up: 4435 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5740 5800 5827 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15042 15054 15120 15132 15165 15225 15324 15345 15582 15633 15804 15828 15882 15990 16053 16086 16215 16227 19018 19126 19132 19189 19270 19390 19528 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 27397 28984 30867 30945 32708 34744 36720 39217 40930 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4960 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9906 9939 10188 10287 10341 10350 10353 10371 10383 10461 10590 10617 10698 10818 10821 10977 14913 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 21346 22699 24073 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 38086 38197 38371 39331 39643 39715 39739 39829 40126 43387 43858 44932 45217 45253 45322 TCL: Reassign waters to push at step: 120800 PRESSURE: 371800 111.014 199.047 136.483 -87.9745 -109.427 -545.52 521.831 -268.838 499.686 GPRESSURE: 371800 32.4353 241.515 87.0366 51.3316 6.75861 -521.164 364.496 -309.059 523.683 PRESSAVG: 371800 -80.6298 300.881 -168.279 -75.6591 -57.3225 -578.854 283.1 -183.938 13.2717 GPRESSAVG: 371800 -88.5857 289.278 -171.684 -74.9998 -51.7244 -571.561 279.851 -187.791 11.5427 ENERGY: 371800 2694.6689 11968.1929 6338.0166 224.0085 -122264.6371 1883.3464 747.3730 0.0000 30755.4117 -67653.6191 299.4916 -67437.5287 -67446.6966 299.1258 167.0911 187.6257 458283.2439 -41.5602 -42.9225 PRESSURE: 371850 -71.0838 306.995 -214.754 370.883 -80.2427 141.404 -196.926 -65.9503 157.535 GPRESSURE: 371850 4.82696 244.062 -146.371 555.032 -62.3897 137.597 -76.3058 -107.331 148.893 PRESSAVG: 371850 -20.7235 179.088 -141.418 50.7955 -72.7136 -145.733 58.2265 -152.728 -70.7419 GPRESSAVG: 371850 -19.9428 192.486 -138.943 51.8666 -66.3024 -150.3 62.4311 -150.681 -78.3473 ENERGY: 371850 2767.9317 11979.3313 6351.7365 265.3903 -122337.8977 1898.2409 729.4195 0.0000 30692.0219 -67653.8256 298.8743 -67442.1840 -67433.6333 298.8233 2.0694 30.4436 457356.2289 -54.7263 -54.8642 TCL: membrane dimensions at step 120900: {16.2446979614 -15.1734100198} TCL: Waters to push Up: 4435 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5611 5737 5800 5827 5926 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 11181 14871 14880 14925 14928 14982 15030 15042 15054 15120 15132 15165 15225 15324 15345 15582 15633 15804 15828 15882 15990 16053 16086 16215 16227 18952 19018 19126 19189 19270 19390 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 27397 27916 28291 28984 30834 30867 30945 32708 34744 36720 39217 40930 43897 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4585 4624 4651 4654 4681 4741 4771 4777 4855 4897 4939 4948 4960 4966 4996 5068 5113 5221 5323 5569 9855 9906 9939 10188 10287 10350 10353 10371 10383 10455 10461 10590 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15984 16032 16068 16074 16077 19000 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19411 19678 19717 19744 19771 21346 22699 24073 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44932 45217 TCL: Reassign waters to push at step: 120900 PRESSURE: 371900 262.834 -58.7801 177.563 1.73788 280.271 262.203 -310.048 -3.22048 121.214 GPRESSURE: 371900 266.654 -115.187 228.131 77.8171 293.245 205.629 -191.537 -248.787 131.639 PRESSAVG: 371900 61.0301 59.1757 189.786 166.861 34.2706 179.467 -82.4515 -116.043 63.4632 GPRESSAVG: 371900 59.7024 48.5849 200.296 173.844 24.6442 180.823 -78.9186 -133.9 68.7714 ENERGY: 371900 2725.2415 11975.1527 6307.6983 284.0267 -122231.8448 1939.2453 687.1501 0.0000 30663.3682 -67649.9619 298.5953 -67436.4847 -67434.8118 299.2366 221.4398 230.5124 457420.4793 52.9213 51.0393 PRESSURE: 371950 256.894 -233.58 767.718 -228.524 -534.601 48.078 312.537 -81.3195 -36.9803 GPRESSURE: 371950 164.026 -130.491 684.705 -174.76 -375.795 29.1953 218.656 38.4245 21.929 PRESSAVG: 371950 4.89376 -38.3938 458.97 -59.6867 -13.006 266.142 -2.49499 94.5571 5.03826 GPRESSAVG: 371950 6.87631 -36.3875 445.85 -58.9301 -7.49364 248.987 -7.32757 112.547 3.23697 ENERGY: 371950 2741.5648 11961.5918 6377.8002 257.8726 -122220.9587 1789.5091 728.8229 0.0000 30839.8685 -67523.9287 300.3140 -67317.0182 -67290.0993 299.2561 -104.8957 -63.2801 457832.6560 -1.0246 0.8732 TCL: membrane dimensions at step 121000: {16.3199382676 -15.1501099727} TCL: Waters to push Up: 4435 4564 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5800 5827 5926 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 11181 14871 14880 14925 14928 14982 15030 15042 15054 15120 15132 15165 15324 15345 15633 15804 15882 15990 16053 16086 16215 16227 18952 19018 19126 19270 19390 19528 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 27763 27916 28291 28984 30867 30921 30945 32708 34744 36720 39217 40930 43897 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4960 4966 4996 5068 5113 5221 5323 5569 9855 9906 9939 10188 10350 10353 10371 10383 10455 10461 10590 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15594 15615 15756 15825 16032 16068 16074 16077 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 21346 22699 24073 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34603 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 43387 43858 44932 45217 TCL: Reassign waters to push at step: 121000 PRESSURE: 372000 -384.201 -75.6962 415.593 92.7674 362.231 -121.277 43.0435 -21.0711 326.59 GPRESSURE: 372000 -364.461 -111.028 519.349 194.138 506.468 -137.862 54.6172 -14.1939 219.053 PRESSAVG: 372000 100.838 -167.429 343.136 -103.023 -63.2288 -46.7403 -85.5534 -30.5656 14.4404 GPRESSAVG: 372000 106.604 -156.435 347.03 -114.383 -70.6933 -37.9434 -80.7533 -39.2808 18.425 TIMING: 372000 CPU: 3404.24, 0.0278825/step Wall: 3404.24, 0.0278825/step, 1.00687 hours remaining, 88052 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 372000 2762.1588 12044.3418 6329.5997 239.0770 -122354.0741 1832.7321 745.5046 0.0000 30861.1975 -67539.4626 300.5217 -67323.5862 -67329.2379 299.5643 101.5401 120.3534 457412.2618 17.3500 18.1119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 372000 WRITING COORDINATES TO DCD FILE AT STEP 372000 WRITING COORDINATES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 372050 -564.332 -54.5628 212.211 250.16 97.6846 -199.664 224.582 -63.4785 2.25897 GPRESSURE: 372050 -615.067 -29.6134 151.805 187.345 22.4857 -278.271 131.125 11.1305 135.368 PRESSAVG: 372050 -13.3934 -98.5487 287.059 193.719 51.7545 -208.859 76.5696 -100.456 -29.5755 GPRESSAVG: 372050 -15.6839 -105.869 287.096 191.701 54.575 -213.342 70.8603 -91.3602 -37.4927 ENERGY: 372050 2799.0734 12052.9019 6285.2105 280.5602 -122009.2605 1515.6355 732.3815 0.0000 30752.1411 -67591.3564 299.4597 -67375.3914 -67378.4301 299.4239 -154.7962 -152.4047 458009.1009 2.9286 0.4661 TCL: membrane dimensions at step 121100: {16.2840714288 -15.146434231} TCL: Waters to push Up: 4435 4453 4564 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5800 5827 5926 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15042 15054 15120 15132 15165 15225 15324 15345 15582 15633 15804 15882 15990 16053 16086 16215 18952 19126 19132 19189 19390 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27763 27916 28984 30834 30867 30945 32708 34744 36642 36720 39217 40930 43897 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4939 4966 4996 5068 5113 5221 5323 5569 5584 9855 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10590 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15420 15471 15486 15489 15522 15552 15615 15756 15825 15984 16032 16068 16074 16077 19000 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 19834 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34603 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39739 39829 43387 43858 44932 45217 45253 45322 TCL: Reassign waters to push at step: 121100 PRESSURE: 372100 -41.6159 -225.182 -278.51 -15.2219 -328.25 6.95352 -5.3776 148.419 84.8562 GPRESSURE: 372100 -40.9767 -223.128 -232.341 -10.8552 -206.258 -15.3007 -11.5535 222.343 92.5866 PRESSAVG: 372100 16.1076 -20.8142 1.355 211.652 -56.934 -119.412 148.01 42.2499 -46.6535 GPRESSAVG: 372100 17.7621 -19.2843 2.30566 209.752 -59.058 -117.067 144.288 47.7424 -43.6982 ENERGY: 372100 2801.4721 11886.3761 6304.0202 253.0584 -122159.1176 1828.8884 734.2481 0.0000 30795.1713 -67555.8831 299.8788 -67337.7888 -67346.9903 299.6277 -95.0031 -51.5494 457692.7350 -29.1600 -28.3314 PRESSURE: 372150 370.3 160.652 -205.806 184.18 -138.482 -309.595 224.069 -248.673 29.1376 GPRESSURE: 372150 342.134 196.634 -298.443 151.255 -80.9271 -237.943 246.054 -333.929 42.4829 PRESSAVG: 372150 38.3379 84.435 -288.138 214.501 -12.6578 -68.3907 151.992 48.9986 27.2418 GPRESSAVG: 372150 27.8819 85.7761 -285.57 214.787 -13.5689 -67.1117 147.377 46.8052 33.2519 ENERGY: 372150 2761.7787 12045.2857 6324.8004 235.7607 -121871.2977 1594.3328 714.5901 0.0000 30688.8502 -67505.8990 298.8434 -67289.6537 -67291.7181 299.7605 86.9854 101.2300 457858.3976 17.6406 15.8550 TCL: membrane dimensions at step 121200: {16.2623334704 -15.1589276653} TCL: Waters to push Up: 4435 4453 4564 4594 4669 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 5926 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15225 15324 15345 15582 15633 15804 15882 15990 16053 16086 16110 16215 16227 18952 19126 19132 19189 19270 19390 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27763 27916 28291 28984 30867 30945 32708 34744 36642 36720 39217 40930 43897 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4603 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10590 10617 10698 10818 10821 10920 10977 14913 14949 14994 15288 15357 15420 15471 15486 15489 15522 15552 15615 15756 16032 16068 16074 16077 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 19834 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39739 39829 43387 43858 45217 TCL: Reassign waters to push at step: 121200 PRESSURE: 372200 -280.622 -374.363 -68.3333 -443.342 -211.918 309.807 -232.297 244.411 90.9287 GPRESSURE: 372200 -183.343 -418.561 -131.967 -427.747 -238.173 337.7 -287.696 127.1 73.053 PRESSAVG: 372200 -29.3099 13.012 -73.7824 -34.6133 -15.5205 -60.2103 -8.56795 -47.121 0.179781 GPRESSAVG: 372200 -17.4966 22.4048 -76.1888 -32.2929 -26.9479 -63.8248 6.18364 -41.2024 -6.0033 ENERGY: 372200 2783.5188 12005.1178 6358.9618 250.3707 -122103.8961 1602.4519 730.3487 0.0000 30838.5340 -67534.5924 300.3010 -67316.0907 -67324.9786 300.4359 -133.8706 -116.1542 457397.5695 -14.8835 -16.8159 PRESSURE: 372250 -425.02 -29.7563 -75.1201 -76.9719 -220.491 200.678 -393.755 293.919 398.724 GPRESSURE: 372250 -511.364 144.109 -34.1123 -140.326 -3.49093 346.729 -279.52 306.847 360.097 PRESSAVG: 372250 -111.034 -103.661 29.2915 -183.96 -20.675 44.7894 -201.991 57.147 -84.5107 GPRESSAVG: 372250 -119.014 -111.852 18.0654 -188.413 -6.78779 53.7808 -185.002 62.4948 -87.9781 ENERGY: 372250 2808.1601 12164.6480 6363.5055 244.8907 -122279.6074 1702.3871 742.6057 0.0000 30762.1024 -67491.3079 299.5567 -67274.7542 -67275.9203 300.7352 -82.2626 -51.5860 457075.8699 -72.0733 -71.2598 TCL: membrane dimensions at step 121300: {16.3193360214 -15.1533399534} TCL: Waters to push Up: 4435 4453 4564 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5740 5800 5827 5926 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10431 10479 10575 10608 10671 11181 14871 14880 14925 14928 14982 15030 15054 15120 15132 15165 15225 15324 15345 15633 15804 15882 15990 16053 16086 16215 16227 19126 19132 19189 19270 19390 19636 20071 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27763 28291 28984 30834 30867 30921 30945 32708 34744 36642 36720 39217 40930 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9879 9906 9939 10188 10287 10350 10353 10371 10383 10455 10461 10590 10617 10698 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15756 15984 16032 16068 16074 16077 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19393 19411 19678 19717 19744 19771 19834 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39739 40126 43387 43858 44932 45217 45253 TCL: Reassign waters to push at step: 121300 PRESSURE: 372300 515.707 192.575 357.065 365.236 289.64 86.168 220.834 201.441 -96.1581 GPRESSURE: 372300 602.973 60.1398 295.352 365.639 253.872 36.2535 248.404 241.599 -58.2521 PRESSAVG: 372300 61.101 95.6029 106.035 129.563 93.1902 104.932 -139.913 206.786 17.7376 GPRESSAVG: 372300 62.5934 96.1153 119.012 135.385 85.1207 97.1099 -154.098 196.768 24.0323 ENERGY: 372300 2762.7745 11942.1437 6303.9704 246.6201 -122415.0110 1892.1498 723.0272 0.0000 31091.0868 -67453.2385 302.7603 -67234.5600 -67242.9072 301.8086 236.3962 266.1977 456296.4830 57.3429 57.2488 PRESSURE: 372350 -296.963 156.358 -251.077 214.231 187.232 -307.903 52.3518 206.073 179.035 GPRESSURE: 372350 -158.286 164.284 -249.229 192.738 203.278 -379.813 275.049 207.496 129.823 PRESSAVG: 372350 -5.38596 88.4783 -61.3951 213.522 -109.266 -176.723 44.4913 144.685 68.2735 GPRESSAVG: 372350 -5.71719 95.2868 -56.8927 209.157 -115.716 -168.316 59.1275 146.972 71.4547 ENERGY: 372350 2788.3822 12028.9767 6357.6214 264.6325 -122297.4190 1988.3284 727.5508 0.0000 30678.6037 -67463.3232 298.7437 -67245.7656 -67252.6487 300.6773 23.1012 58.2716 456265.9082 -15.4596 -16.6594 TCL: membrane dimensions at step 121400: {16.3385736177 -15.1290444872} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5740 5800 5827 5926 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15042 15054 15120 15132 15165 15225 15324 15345 15582 15633 15804 15882 15990 16053 16086 16110 16227 18952 19126 19132 19189 19270 19390 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 27397 27763 28291 28984 30867 30921 30945 32708 34744 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4582 4585 4603 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 4996 5068 5113 5221 5323 5434 5569 5584 5809 9855 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10617 10698 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15756 16032 16068 16074 16077 19000 19021 19030 19060 19147 19177 19183 19195 19246 19333 19357 19393 19411 19678 19744 19771 19834 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44932 45217 TCL: Reassign waters to push at step: 121400 PRESSURE: 372400 -41.2893 75.3734 246.968 215.402 -217.414 -7.38855 348.431 310.373 -197.113 GPRESSURE: 372400 -89.5005 11.2615 235.935 256.135 -206.845 -40.5328 239.156 236.278 -103.218 PRESSAVG: 372400 24.7964 -27.9995 -58.2837 67.2934 -2.10212 -164.098 201.991 266.332 216.225 GPRESSAVG: 372400 29.6976 -35.2353 -69.0706 72.1403 -9.82559 -165.633 197.841 258.977 217.669 ENERGY: 372400 2782.4230 12033.7970 6365.2536 250.9537 -122039.2125 1710.4070 727.2783 0.0000 30567.0800 -67602.0198 297.6576 -67386.5021 -67386.0971 299.9783 -151.9388 -133.1876 456613.7573 79.6398 79.1803 PRESSURE: 372450 -187.993 -337.595 -119.149 -286.266 253.077 -179.357 -230.58 -53.2589 717.129 GPRESSURE: 372450 -235.655 -350.488 -162.833 -288.15 282.524 -81.3139 -205.149 -56.5263 760.403 PRESSAVG: 372450 40.9048 -211.295 157.569 -110.712 13.2523 -88.7578 93.0326 141.637 -57.5088 GPRESSAVG: 372450 27.1811 -211.429 165.394 -108.842 22.2812 -92.9014 84.2772 148.626 -59.9477 ENERGY: 372450 2755.9829 12051.7955 6332.1595 242.1655 -122254.3756 1815.2907 740.2491 0.0000 30846.2318 -67470.5005 300.3760 -67252.7363 -67263.1568 300.4582 260.7376 269.0910 456997.4024 -1.1173 -3.4951 TCL: membrane dimensions at step 121500: {16.3196743231 -15.1588731272} TCL: Waters to push Up: 4435 4453 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5800 5827 5926 5968 9852 9858 9882 9918 9987 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15042 15054 15120 15132 15165 15225 15324 15345 15633 15804 15882 15990 16053 16086 16110 16227 18952 19126 19132 19189 19390 19636 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 27397 28291 28984 30834 30867 30921 30945 32708 34744 36642 36720 39217 40930 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4576 4585 4603 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5113 5221 5323 5569 5584 5809 9855 9906 9939 10188 10350 10353 10371 10383 10455 10461 10590 10617 10698 10818 10821 14913 14931 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15825 16032 16068 16074 16077 16083 19000 19021 19030 19060 19123 19147 19177 19183 19195 19246 19333 19357 19411 19678 19717 19744 19771 19834 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 44932 45217 45253 TCL: Reassign waters to push at step: 121500 PRESSURE: 372500 -441.179 -4.20346 95.6473 73.0905 -47.5966 112.326 13.4036 88.2479 471.738 GPRESSURE: 372500 -340.085 13.8524 102.819 111.338 -75.4479 73.036 -0.56207 -20.1872 420.746 PRESSAVG: 372500 -15.586 -262.573 32.9 -227.04 50.1906 -13.2765 -61.827 -36.5337 129.874 GPRESSAVG: 372500 -5.33238 -258.932 27.7447 -229.487 49.3574 -17.9387 -54.79 -35.1292 119.945 TIMING: 372500 CPU: 3418.21, 0.0279333/step Wall: 3418.21, 0.0279333/step, 1.00482 hours remaining, 87882 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 372500 2726.7348 11945.8256 6378.2155 241.9307 -121976.2270 1543.6496 740.8325 0.0000 30926.4113 -67472.6270 301.1568 -67257.6886 -67256.3024 300.8444 -5.6793 1.7378 457273.4475 54.8263 54.6566 PRESSURE: 372550 -258.327 -52.4985 205.35 189.194 144.688 -421.671 83.4879 -476.19 302.463 GPRESSURE: 372550 -343.134 -159.869 107.942 209.684 199.669 -519.483 47.6599 -502.285 400.85 PRESSAVG: 372550 31.5802 -17.7546 100.929 143.968 30.7352 -57.7888 -15.6433 -116.159 -59.6957 GPRESSAVG: 372550 29.2001 -15.8727 93.4696 136.738 25.6308 -57.9263 -17.3475 -120.523 -54.144 ENERGY: 372550 2728.9386 11965.8492 6324.9510 248.3608 -122165.8206 1673.8589 723.6123 0.0000 30897.2690 -67602.9808 300.8730 -67389.7372 -67377.1437 300.5089 62.9413 85.7951 458055.6156 0.8732 0.2290 TCL: membrane dimensions at step 121600: {16.3048375688 -15.1651926112} TCL: Waters to push Up: 4435 4453 4768 4792 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5422 5611 5713 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15042 15054 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16227 18952 19126 19132 19135 19189 19390 19636 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 27397 28291 28984 30867 30921 30945 32708 34744 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4582 4585 4603 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9879 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10590 10617 10698 10818 10821 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15825 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19123 19147 19177 19183 19195 19234 19246 19333 19357 19411 19678 19744 19771 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37195 38086 38197 39331 39643 39715 39829 40126 43387 43858 44932 45253 TCL: Reassign waters to push at step: 121600 PRESSURE: 372600 -397.451 191.43 -22.5639 362.055 -254.082 18.1327 197.14 -21.409 356.673 GPRESSURE: 372600 -287.729 154.334 -26.8531 437.013 -230.217 -63.6294 21.7629 63.8255 312.088 PRESSAVG: 372600 15.8674 10.0421 -68.983 239.993 89.4493 -184.354 -17.8469 -239.649 -35.0487 GPRESSAVG: 372600 18.7463 11.6386 -60.2472 240.457 95.3393 -191.428 -15.7503 -227.268 -44.0632 ENERGY: 372600 2729.7897 12029.8490 6328.7491 238.1251 -122061.9578 1672.2333 726.7207 0.0000 30707.8104 -67628.6805 299.0281 -67413.6154 -67410.5538 300.0971 -98.2870 -68.6190 457717.5811 23.4227 23.3408 PRESSURE: 372650 565.422 -342.096 -41.9625 -407.154 180.873 64.634 391.766 33.558 -28.608 GPRESSURE: 372650 498.123 -404.017 -38.7535 -282.479 271.245 -39.0959 445.991 48.2958 -19.6629 PRESSAVG: 372650 42.9234 63.0189 -144.932 97.1741 25.0776 -111.499 190.996 -114.083 -1.37365 GPRESSAVG: 372650 46.2969 63.8392 -151.687 103.147 29.1569 -91.5312 187.49 -127.346 -1.20839 ENERGY: 372650 2706.6423 12088.0736 6337.1777 231.0037 -122294.9936 1852.3238 712.2421 0.0000 30713.1200 -67654.4105 299.0798 -67439.3977 -67435.8362 299.0056 239.2292 249.9018 457485.6844 22.2091 24.7485 TCL: membrane dimensions at step 121700: {16.2934891047 -15.1612158568} TCL: Waters to push Up: 4435 4453 4564 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15042 15054 15120 15132 15165 15225 15324 15345 15582 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 19018 19126 19132 19390 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 28291 28984 30867 30945 32708 34744 36642 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10590 10617 10698 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15825 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19393 19411 19678 19744 19771 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 40126 43387 43858 TCL: Reassign waters to push at step: 121700 PRESSURE: 372700 97.8599 122.417 -798.767 120.303 -369.617 326.98 -430.92 185.697 -167.968 GPRESSURE: 372700 192.993 57.917 -765.246 28.2803 -389.027 425.041 -337.176 263.991 -101.134 PRESSAVG: 372700 97.2552 -0.666501 -413.23 -83.6988 -26.4864 230.515 31.7652 123.466 -17.0028 GPRESSAVG: 372700 86.6734 0.999291 -409.561 -81.0806 -25.7888 234.478 40.8533 125.453 -8.88961 ENERGY: 372700 2817.5441 11958.2914 6338.4005 272.8098 -122451.0093 1815.4552 694.3534 0.0000 30741.2308 -67812.9241 299.3535 -67597.1124 -67597.3793 299.1557 -146.5753 -99.0560 457146.1713 17.9220 17.3317 PRESSURE: 372750 -176.694 34.8402 -331.882 45.193 -155.477 -35.5417 -295.172 -394.923 265.073 GPRESSURE: 372750 -147.269 -196.024 -374.044 62.2099 -153.277 -212.813 -363.123 -399.406 275.232 PRESSAVG: 372750 -61.6802 -38.7189 -289.748 -36.1929 23.361 109.995 -84.9559 -93.0533 -22.7079 GPRESSAVG: 372750 -53.9706 -33.4146 -285.674 -38.6296 23.2903 109.758 -85.7878 -93.0019 -28.3233 ENERGY: 372750 2727.4981 11994.7414 6326.2940 256.4121 -122329.5446 1720.5027 740.2923 0.0000 30853.2093 -67710.5946 300.4439 -67494.3179 -67497.2555 299.3530 -22.3660 -8.4383 457631.0713 -20.3424 -19.6679 TCL: membrane dimensions at step 121800: {16.2941296885 -15.161296587} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15042 15054 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16110 16227 19018 19126 19189 19270 19390 19636 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 27397 28984 30867 30945 32708 34744 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4582 4585 4603 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10590 10617 10698 10818 10821 14913 14931 14949 14994 15066 15288 15357 15396 15471 15486 15489 15522 15552 15615 15825 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19393 19411 19468 19678 19744 19771 19834 20659 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 40126 43387 43858 44932 TCL: Reassign waters to push at step: 121800 PRESSURE: 372800 -304.361 63.6695 -251.509 -35.6088 -140.507 74.2897 -197.011 21.4788 389.66 GPRESSURE: 372800 -180.311 73.9831 -286.521 -148.552 -191.017 21.2979 -212.243 79.3745 389.881 PRESSAVG: 372800 17.2552 -17.8056 -85.9345 -58.3014 39.7912 37.7926 -68.5331 -176.22 80.8736 GPRESSAVG: 372800 18.9895 -24.796 -99.2383 -51.3883 35.4733 29.3738 -78.5725 -166.862 79.2811 ENERGY: 372800 2879.3789 12031.8439 6299.5159 248.5162 -122549.1093 1910.7184 724.4565 0.0000 30822.5088 -67632.1707 300.1450 -67417.9243 -67414.5927 300.1895 -18.4026 6.1842 456981.6797 45.9734 44.5813 PRESSURE: 372850 -145.855 -406.512 8.20945 -476.673 -487.097 -140.08 185.168 126.407 -629.169 GPRESSURE: 372850 -133.35 -405.485 56.4848 -410.049 -520.915 -108.498 355.024 108.543 -466.427 PRESSAVG: 372850 -24.2928 -93.8415 -141.301 -205.495 7.11363 -261.834 1.62945 -148.541 47.5884 GPRESSAVG: 372850 -26.0095 -88.6873 -140.999 -214.747 8.69299 -258.597 2.13282 -154.859 45.7828 ENERGY: 372850 2764.2480 12066.6431 6312.2825 249.6373 -122273.7031 1712.2452 730.7481 0.0000 30888.5239 -67549.3751 300.7878 -67332.6243 -67341.4795 300.3545 -420.7068 -373.5637 457671.8448 10.1364 9.4888 TCL: membrane dimensions at step 121900: {16.2701323976 -15.1533389236} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15042 15054 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 18952 19018 19126 19270 19390 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 28291 28984 30867 30921 30945 34744 36642 36720 39217 40930 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4537 4582 4585 4603 4624 4651 4654 4681 4702 4741 4771 4777 4795 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10590 10617 10623 10698 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15756 15825 16032 16068 16074 16077 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19468 19678 19744 19771 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 40126 43387 43858 TCL: Reassign waters to push at step: 121900 PRESSURE: 372900 54.0505 159.699 -176.642 214.403 -163.827 -179.753 -56.7896 23.2012 240.717 GPRESSURE: 372900 125.051 -32.832 -208.689 166.562 -207.202 -245.004 -44.5113 88.0027 244.866 PRESSAVG: 372900 43.9791 104.935 -137.664 46.5397 22.3867 -297.663 56.943 -18.3631 55.5827 GPRESSAVG: 372900 46.465 106.544 -126.478 55.9551 19.6042 -302.041 62.9315 -13.1954 53.077 ENERGY: 372900 2811.1552 12081.6339 6345.8054 240.8632 -122287.7404 1731.7478 724.8722 0.0000 30806.1734 -67545.4894 299.9859 -67327.8573 -67335.9118 300.5846 43.6467 54.2385 456448.1303 40.6495 39.7154 PRESSURE: 372950 -144.789 -106.44 25.6132 59.8414 86.9744 -98.6438 -43.2965 -274.003 -153.922 GPRESSURE: 372950 -83.5128 -70.3889 97.2501 -23.8488 122.619 -83.2639 -102.386 -263.557 -193.133 PRESSAVG: 372950 102.064 -124.414 -127.441 9.0651 17.6382 -50.732 -50.7247 -24.2783 5.8158 GPRESSAVG: 372950 96.4665 -126.017 -133.742 9.16637 13.7371 -34.3211 -50.2969 -33.6849 7.08804 ENERGY: 372950 2746.9357 12037.6083 6375.2988 277.0499 -122284.2009 1938.7183 724.8945 0.0000 30791.3968 -67392.2985 299.8420 -67175.8898 -67181.9261 300.9540 -70.5790 -51.3424 456653.7907 41.8395 39.0972 TCL: membrane dimensions at step 122000: {16.3227151834 -15.130404302} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 19018 19126 19189 19270 19390 19636 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27916 28984 30867 30945 32708 34744 36642 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10617 10698 10818 10821 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15756 15825 15984 16032 16068 16074 16077 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19411 19678 19717 19744 19771 19834 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 38197 39331 39643 39715 39739 39829 43387 43858 45253 TCL: Reassign waters to push at step: 122000 PRESSURE: 373000 473.39 -48.0914 40.8689 -11.3172 -439.017 39.0831 -308.282 -396.83 685.874 GPRESSURE: 373000 421.808 8.55511 109.384 -165.205 -387.4 -9.75595 -340.485 -324.875 734.697 PRESSAVG: 373000 5.65397 -119.446 -57.3531 -40.483 -30.0655 88.7317 -327.202 -269.37 -11.0763 GPRESSAVG: 373000 -2.76803 -117.586 -63.9619 -38.3492 -26.3977 68.6879 -327.727 -261.056 -7.60204 TIMING: 373000 CPU: 3432.2, 0.0279952/step Wall: 3432.2, 0.0279952/step, 1.00316 hours remaining, 88020 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 373000 2709.8455 12049.4726 6459.6530 244.7061 -122138.4362 1796.1467 735.6288 0.0000 30797.0833 -67345.9003 299.8974 -67129.4555 -67131.9060 300.3146 240.0824 256.3685 456247.8829 -11.8293 -12.2559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 373000 WRITING COORDINATES TO DCD FILE AT STEP 373000 WRITING COORDINATES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 373050 -36.7193 -201.611 203.51 -90.9301 474.874 215.862 151.491 -60.477 362.943 GPRESSURE: 373050 34.8317 -316.16 225.622 -86.5462 405.014 321.657 145.706 76.699 423.869 PRESSAVG: 373050 -75.042 -279.81 168.902 -214.499 -5.08999 198.6 -56.2691 -207.084 -0.0967015 GPRESSAVG: 373050 -76.1887 -278.234 183.53 -230.133 -11.3688 212.335 -56.797 -214.545 -3.43363 ENERGY: 373050 2794.4566 11969.0813 6317.0856 250.4271 -122293.2538 1930.0248 716.4594 0.0000 30908.0929 -67407.6261 300.9784 -67192.9077 -67189.8972 300.6193 267.0326 287.9047 456309.6760 -26.7429 -30.3304 TCL: membrane dimensions at step 122100: {16.2744712238 -15.1353968003} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5422 5611 5713 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16110 16227 19018 19126 19132 19390 19636 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 28984 30867 30921 30945 32708 34744 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10617 10698 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15825 15984 16032 16068 16074 16077 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19393 19411 19678 19717 19744 19771 19834 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 43387 43858 45253 TCL: Reassign waters to push at step: 122100 PRESSURE: 373100 286.883 -381.862 275.497 -316.948 234.984 -233.604 401.087 41.6549 -223.388 GPRESSURE: 373100 275.056 -294.527 215.972 -251.827 438.136 -247.601 472.035 153.887 -367.558 PRESSAVG: 373100 -58.2961 -80.6417 12.5574 -21.5595 15.9305 -11.2713 125.01 -0.38466 53.3384 GPRESSAVG: 373100 -54.5769 -80.7243 9.61673 -17.1805 16.7968 -17.3085 132.362 10.6207 47.2634 ENERGY: 373100 2696.8178 12089.2010 6354.8941 256.2048 -122408.8286 1928.1819 725.1776 0.0000 30931.9699 -67426.3816 301.2109 -67212.5338 -67208.0972 301.2169 99.4931 115.2113 457294.2925 3.6576 3.1611 PRESSURE: 373150 6.61353 100.168 347.885 289.935 -102.155 -54.3086 261.52 458.745 -80.797 GPRESSURE: 373150 61.4777 -83.3803 365.025 300.72 -133.025 -200.346 345.232 441.331 -60.6906 PRESSAVG: 373150 -28.5153 -96.8662 302.877 35.0156 82.5296 -276.383 302.995 227.257 -111.7 GPRESSAVG: 373150 -29.2969 -98.9174 290.876 46.2072 84.6775 -280.476 306.785 228.206 -116.942 ENERGY: 373150 2794.2284 12006.7436 6425.4133 256.6127 -122248.5695 1830.1806 748.9981 0.0000 30738.7335 -67447.6594 299.3292 -67235.0527 -67228.6713 300.4838 -58.7794 -44.0793 457695.3701 -19.2285 -20.5205 TCL: membrane dimensions at step 122200: {16.2502459315 -15.1985075277} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5800 5827 5905 9852 9858 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15030 15054 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 19018 19126 19132 19390 19636 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 27397 27916 28984 30867 30945 32708 34744 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4537 4576 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9879 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10617 10698 10818 10821 10977 14913 14931 14949 14994 15066 15288 15357 15396 15471 15486 15489 15522 15552 15615 15825 15984 16032 16068 16077 16083 19021 19030 19060 19147 19177 19183 19246 19276 19333 19357 19393 19411 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38197 39331 39643 39715 39739 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 122200 PRESSURE: 373200 -510.366 62.3702 42.9647 186.268 -508.627 1.42785 -33.6683 -22.7231 -968.556 GPRESSURE: 373200 -425.06 100.848 -30.8178 179.977 -531.389 -7.70422 -146.18 53.7027 -977.513 PRESSAVG: 373200 5.50638 140.205 130.638 307.397 -14.4087 -203.299 22.4901 26.3548 3.68928 GPRESSAVG: 373200 2.00388 136.363 137.13 308.514 -18.5995 -198.629 11.0509 26.2919 12.6052 ENERGY: 373200 2749.1289 11994.3432 6431.4093 250.2916 -121851.2182 1420.6748 728.6934 0.0000 30907.6962 -67368.9807 300.9745 -67155.8413 -67153.1343 300.3872 -662.5160 -644.6543 457436.4241 -1.7377 -1.3301 PRESSURE: 373250 394.962 143.352 -204.654 -75.9767 -138.074 135.36 -113.011 -293.674 -303.498 GPRESSURE: 373250 415.018 47.942 -306.827 26.5211 -50.0232 22.5278 41.5908 -282.583 -302.725 PRESSAVG: 373250 -46.7738 129.676 -12.8128 58.3389 42.2615 68.4932 -51.7035 -242.498 -21.3199 GPRESSAVG: 373250 -40.7561 137.053 -7.24277 70.786 42.5916 69.8881 -56.5103 -239.951 -17.7327 ENERGY: 373250 2688.4774 12073.9815 6365.7722 258.0545 -121917.7301 1619.0513 721.7527 0.0000 30870.3982 -67320.2422 300.6113 -67106.8054 -67105.7531 300.7028 -15.5369 20.7567 457100.4317 -8.6107 -5.2991 TCL: membrane dimensions at step 122300: {16.2340977131 -15.1527305904} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5422 5611 5713 5737 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 14982 15042 15054 15120 15132 15165 15225 15324 15345 15582 15633 15804 15828 15882 15990 16053 16086 16110 16227 19018 19126 19189 19390 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27916 28984 30834 30867 30921 30945 32708 34744 36558 36720 39217 40930 41104 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4537 4582 4585 4603 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9879 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10509 10617 10698 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15825 15984 16032 16068 16074 16077 16083 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19393 19678 19744 19771 19834 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 30897 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39739 39829 40126 43387 43858 TCL: Reassign waters to push at step: 122300 PRESSURE: 373300 322.758 -193.87 -538.089 -284.794 352.023 346.732 -161.9 384.433 345.99 GPRESSURE: 373300 350.212 -304.91 -434.882 -248.293 296.126 300.237 -77.8815 136.508 374.587 PRESSAVG: 373300 65.3412 -57.0828 -203.516 -234.157 -107.32 107.223 98.4281 -111.47 -3.76154 GPRESSAVG: 373300 68.0758 -62.6592 -204.138 -248.266 -110.279 106.179 102.557 -118.823 -6.18059 ENERGY: 373300 2712.4911 12048.4802 6341.3097 250.5614 -122191.6018 1846.9464 746.2451 0.0000 30832.8926 -67412.6753 300.2461 -67198.4080 -67195.4532 300.1236 340.2566 340.3085 457023.9066 -15.2468 -16.1281 PRESSURE: 373350 -176.378 39.6362 127.456 148.718 -49.3758 -147.195 44.6148 208.709 -166.8 GPRESSURE: 373350 -127.108 -80.967 94.8826 195.136 116.105 -113.157 -44.7721 240.232 -280.915 PRESSAVG: 373350 -18.5788 -165.602 -51.5671 -132.327 -4.79896 -119.114 142.461 107.559 10.1884 GPRESSAVG: 373350 -22.532 -161.878 -53.6306 -128.348 -4.16882 -115.118 136.769 106.323 14.3053 ENERGY: 373350 2797.8439 11998.5167 6351.6762 254.5549 -122262.0653 1742.0785 713.2697 0.0000 30945.5626 -67458.5627 301.3433 -67244.7545 -67239.3440 300.3681 -130.8513 -97.3061 456888.9403 -4.3965 -4.1318 TCL: membrane dimensions at step 122400: {16.1992296413 -15.1283275268} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5470 5611 5713 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10332 10389 10413 10479 10575 10608 10671 11181 14871 14880 14925 14928 14982 15030 15054 15120 15165 15225 15324 15345 15582 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 19018 19126 19132 19189 19390 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27916 28984 30867 30921 30945 32708 34744 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4537 4582 4585 4603 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10509 10590 10698 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15756 15825 15984 16032 16068 16077 19000 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19393 19411 19468 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 38086 38197 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 122400 PRESSURE: 373400 236.925 216.456 328.651 446.131 132.465 69.6844 -253.19 316.851 -114.621 GPRESSURE: 373400 269.997 197.712 350.216 387.685 140.506 118.67 -193.173 385.803 -88.457 PRESSAVG: 373400 -45.5143 -27.4521 341.352 161.361 -81.3898 -321.54 -43.6386 24.0374 42.1234 GPRESSAVG: 373400 -39.8518 -13.599 339.471 155.274 -76.366 -320.673 -37.7571 30.6979 37.179 ENERGY: 373400 2707.0551 11916.3782 6360.7727 245.8439 -122087.1657 1748.0030 712.8115 0.0000 30826.5046 -67569.7967 300.1839 -67358.9430 -67341.8302 299.5983 84.9233 107.3484 457109.9373 -28.2602 -26.3463 PRESSURE: 373450 403.253 140.012 316.022 186.234 519.421 70.8265 -31.2777 78.7966 606.606 GPRESSURE: 373450 300.352 240.238 429.317 89.5569 669.423 43.4851 -132.142 26.2185 675.351 PRESSAVG: 373450 46.0685 76.9274 314.81 225.671 107.409 -39.0029 -208.356 112.904 64.0171 GPRESSAVG: 373450 46.821 64.6747 314.261 230.297 105.196 -47.3616 -205.138 110.115 70.8564 ENERGY: 373450 2750.8555 11943.5876 6376.6829 246.3155 -122564.7658 2133.8598 737.9520 0.0000 30646.7928 -67728.7198 298.4339 -67514.2902 -67513.6715 299.4399 509.7600 548.3751 456932.4796 72.4983 74.2913 TCL: membrane dimensions at step 122500: {16.2016390797 -15.1083844018} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5422 5470 5611 5713 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10332 10389 10413 10479 10575 10608 10671 11181 14871 14880 14925 14928 14982 15030 15054 15120 15165 15225 15324 15633 15804 15828 15882 15990 16029 16053 16086 16215 16227 19018 19126 19132 19390 19636 20485 20545 20818 21124 22450 23452 23800 25804 25852 27397 27916 28984 30834 30867 30921 30945 32708 34744 36642 36720 39217 40930 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4537 4582 4585 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9879 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10509 10590 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15756 15825 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19834 20338 20764 21346 22699 24928 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 122500 PRESSURE: 373500 56.2856 86.567 13.7522 8.94271 49.2628 179.77 7.92563 -273.015 321.402 GPRESSURE: 373500 141.2 87.8939 21.3039 68.268 93.1239 85.6607 4.25921 -279.62 277.596 PRESSAVG: 373500 -107.452 122.694 111.196 74.9868 -0.68655 25.5471 2.68457 -244.3 24.6496 GPRESSAVG: 373500 -100.653 119.762 115.988 76.7783 2.63657 23.7687 -6.78799 -241.911 10.4254 TIMING: 373500 CPU: 3446.28, 0.0281504/step Wall: 3446.28, 0.0281504/step, 1.00481 hours remaining, 87854 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 373500 2809.2770 11919.9909 6327.4998 257.1646 -122060.3708 1675.4155 717.8004 0.0000 30683.2901 -67669.9325 298.7893 -67457.7364 -67450.6997 298.9374 142.3166 170.6402 457797.2844 -27.8297 -29.1969 PRESSURE: 373550 -187.503 159.982 -197.926 293.781 -500.264 203.514 -22.2547 -182.903 -625.603 GPRESSURE: 373550 -283.848 167.552 -92.829 242.769 -484.976 44.0816 -86.7792 72.8985 -506.343 PRESSAVG: 373550 63.4073 44.8246 -51.6623 33.553 36.636 343.325 30.4904 -83.5057 -166.782 GPRESSAVG: 373550 57.6878 50.2056 -56.218 41.6875 28.1841 346.936 33.9429 -68.4838 -152.873 ENERGY: 373550 2772.7705 11997.8418 6288.6374 256.4030 -121994.7023 1546.3417 732.0748 0.0000 30815.7079 -67584.9252 300.0788 -67371.1967 -67369.5982 299.8515 -437.7901 -425.0553 458445.9845 -22.2462 -22.3337 TCL: membrane dimensions at step 122600: {16.2142259553 -15.1062059673} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5470 5611 5713 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10332 10389 10413 10479 10575 10608 10671 10719 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 15990 16053 16086 16110 16215 16227 19018 19126 19132 19189 19270 19390 19636 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28984 30867 30945 32708 34744 36720 39217 40930 41104 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4537 4582 4585 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4966 4996 5068 5221 5323 5434 5569 5584 5809 9855 9876 9879 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10590 10617 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15756 15825 15984 16032 16068 16074 16077 19000 19021 19030 19060 19147 19177 19195 19246 19333 19357 19393 19411 19468 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 38086 38197 39331 39715 39829 43387 43858 TCL: Reassign waters to push at step: 122600 PRESSURE: 373600 -777.076 -108.022 265.29 -163.128 -191.674 18.2011 296.32 65.4958 116.554 GPRESSURE: 373600 -587.089 -170.704 263.337 -169.91 -122.715 113.816 274.493 -61.9724 -34.6461 PRESSAVG: 373600 45.5866 -150.988 -26.4553 -94.0887 -2.88151 91.4586 164.468 -57.3862 -37.7163 GPRESSAVG: 373600 46.3436 -158.887 -29.1309 -101.662 -2.78767 99.073 163.466 -70.663 -38.4503 ENERGY: 373600 2800.4289 11877.4517 6326.7884 259.7813 -122049.1686 1600.3046 728.1770 0.0000 30898.3101 -67557.9266 300.8831 -67348.4990 -67330.8979 299.6453 -284.0656 -248.1500 457796.1540 1.6629 1.7019 PRESSURE: 373650 -43.8837 293.508 87.9101 243.937 -24.8543 212.238 -7.02424 330.922 -477.857 GPRESSURE: 373650 -25.3924 192.882 141.261 340.38 -2.80281 278.901 45.3006 189.487 -442.579 PRESSAVG: 373650 -61.0788 210.761 116.828 108.916 70.4785 80.0536 66.9447 204.906 66.8018 GPRESSAVG: 373650 -65.7671 210.045 121.082 122.369 76.6614 77.2559 62.8159 193.667 62.035 ENERGY: 373650 2784.0038 11982.0967 6328.6126 246.5090 -122323.2855 1960.4663 718.8663 0.0000 30815.9186 -67486.8121 300.0808 -67270.6677 -67277.1262 300.2715 -182.1985 -156.9249 457259.9677 25.4005 24.3098 TCL: membrane dimensions at step 122700: {16.2173529549 -15.1331643011} TCL: Waters to push Up: 4435 4453 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5470 5611 5737 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10479 10608 10671 10719 11181 14871 14880 14925 14928 15042 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 15990 16053 16086 16110 16215 16227 18952 19018 19126 19270 19390 19636 19711 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28291 28984 30834 30867 30945 32708 34744 36642 36720 39217 40930 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4537 4582 4585 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10509 10698 10818 10821 10977 14913 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15756 15825 15984 16032 16068 16074 16077 16083 19021 19030 19060 19147 19177 19195 19246 19276 19333 19357 19678 19744 19771 19834 20764 21346 22699 24979 25423 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 122700 PRESSURE: 373700 260.96 20.6428 225.091 179.244 6.14976 31.262 -144.667 88.1293 -250.701 GPRESSURE: 373700 310.825 -19.7784 301.689 130.385 -71.154 67.2475 -41.1282 121.901 -194.527 PRESSAVG: 373700 50.2048 151.57 216.152 212.134 -50.6335 55.1377 -46.7916 131.896 -21.9952 GPRESSAVG: 373700 51.6823 152.743 216.328 206.77 -56.4625 45.8545 -44.0913 148.718 -16.2659 ENERGY: 373700 2754.9005 12023.2671 6333.4204 249.4256 -122183.9049 1841.0444 736.4007 0.0000 30729.2982 -67516.1479 299.2373 -67302.2291 -67300.3239 300.5335 5.4696 15.0480 456733.8890 -7.4747 -7.0154 PRESSURE: 373750 311.869 -242.88 38.774 -94.3671 298.583 -105.818 -190.605 -288.455 444.232 GPRESSURE: 373750 361.884 -228.185 69.7119 -27.1353 278.983 -143.698 -100.161 -130.3 478.685 PRESSAVG: 373750 -59.0885 48.7389 173.748 169.9 -23.3248 -20.2129 -146.057 -117.141 19.3832 GPRESSAVG: 373750 -57.3774 62.307 176.56 167.971 -20.6928 -3.86751 -133.397 -116.195 12.5653 ENERGY: 373750 2731.6705 11918.1139 6347.8984 229.9463 -122321.9046 1851.4903 737.0533 0.0000 30921.8670 -67583.8652 301.1125 -67369.5973 -67365.0362 299.6832 351.5611 373.1842 456109.3712 -21.0100 -21.8350 TCL: membrane dimensions at step 122800: {16.2228875602 -15.1589961998} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5737 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10332 10386 10389 10413 10479 10575 10671 11181 14871 14880 14925 14928 15030 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16110 16215 16227 19018 19126 19390 19711 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28984 30867 30945 32708 34744 36720 39217 40930 41104 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4537 4582 4585 4603 4624 4651 4654 4681 4702 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5434 5569 5584 5809 9855 9876 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10590 10698 10818 10977 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15756 15825 16032 16068 16074 16077 19021 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19678 19744 19771 19834 20764 21346 22699 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 38086 38197 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 122800 PRESSURE: 373800 -394.481 13.9198 -179.23 -67.4903 -376.289 193.477 -79.3425 -212.27 61.5727 GPRESSURE: 373800 -415.296 -6.1759 -249.293 -79.2184 -419.323 161.188 -37.1543 -283.704 188.954 PRESSAVG: 373800 10.1397 -60.2948 -121.982 -33.7979 44.7101 303.681 -154.773 -11.8928 -34.5214 GPRESSAVG: 373800 3.86895 -76.1152 -123.254 -26.0794 47.1514 301.729 -159.449 -2.17793 -33.3229 ENERGY: 373800 2706.5580 11937.0875 6346.8288 253.6731 -121814.0046 1593.3440 731.3865 0.0000 30680.9114 -67564.2154 298.7661 -67345.9756 -67360.8760 299.7211 -236.3992 -215.2218 457739.1832 6.7762 5.8992 PRESSURE: 373850 -171.582 132.628 -461.199 -83.9745 -114.664 325.499 -332.843 128.176 -8.99736 GPRESSURE: 373850 -114.044 -78.5676 -385.585 -11.3876 -105.804 521.718 -222.785 61.7396 -7.07223 PRESSAVG: 373850 -40.4583 -22.0546 -336.006 -225.117 -123.164 136.392 -184.752 -175.605 -57.4812 GPRESSAVG: 373850 -37.9977 -22.8889 -334.296 -228.975 -125.348 144.845 -184.99 -195 -56.8894 ENERGY: 373850 2809.4645 11858.3438 6340.5723 252.4448 -122126.7205 1726.9027 746.3496 0.0000 30755.6331 -67637.0097 299.4938 -67422.1886 -67422.0045 299.7538 -98.4146 -75.6400 456127.8187 -73.7013 -73.4117 TCL: membrane dimensions at step 122900: {16.2324737228 -15.1456825132} TCL: Waters to push Up: 4435 4453 4594 4768 4792 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5611 5713 5737 5800 5827 9852 9858 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10332 10386 10389 10413 10479 10575 10671 11181 14871 14880 14925 14928 15030 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16110 16215 16227 18952 19126 19132 19189 19270 19390 19636 19711 19837 20071 20398 20485 20545 20818 22450 23452 23800 25804 25852 25921 26260 27397 27916 28984 30867 30894 30945 32708 34744 36558 36642 36720 39217 40930 41104 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4537 4582 4585 4651 4654 4681 4702 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9879 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10698 10818 10821 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15756 15825 16032 16068 16074 16077 19021 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19411 19468 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 122900 PRESSURE: 373900 273.93 96.6449 -508.309 -22.1935 14.2225 7.64749 -209.152 117.759 356.798 GPRESSURE: 373900 318.923 87.8068 -608.643 -129.859 5.91964 -15.4942 -90.1262 234.427 371.966 PRESSAVG: 373900 80.5352 142.516 -248.896 -21.0934 -44.4874 39.6466 -45.8197 -10.5044 32.8024 GPRESSAVG: 373900 81.2939 141.133 -245.435 -16.3577 -47.5031 39.6602 -44.8306 7.68048 32.5909 ENERGY: 373900 2742.1620 11922.6680 6356.0507 243.8820 -122026.3956 1598.8563 730.8245 0.0000 30758.2948 -67673.6573 299.5197 -67458.0875 -67459.3780 299.6547 214.9835 232.2696 456930.7557 22.9501 22.1273 PRESSURE: 373950 222.668 264.299 -32.7881 97.8452 -330.016 20.0293 31.7725 300.681 -272.627 GPRESSURE: 373950 141.707 278.583 -38.5106 135.904 -205.599 -96.6655 -100.385 135.115 -247.969 PRESSAVG: 373950 49.6568 220.425 -163.791 60.7936 62.2307 -178.974 95.099 94.0975 45.4489 GPRESSAVG: 373950 49.5937 239.181 -168.597 44.7482 62.3242 -186.193 95.0326 89.816 47.7797 ENERGY: 373950 2701.5470 11961.4651 6315.8459 255.1592 -121933.8548 1566.3526 718.5345 0.0000 30734.7554 -67680.1951 299.2904 -67468.1138 -67455.5476 298.9232 -126.6583 -103.9538 456857.6624 52.4455 53.2325 TCL: membrane dimensions at step 123000: {16.1958554206 -15.1655171011} TCL: Waters to push Up: 4435 4453 4768 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5800 5827 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10479 10575 10671 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16110 16215 16227 19018 19126 19270 19390 19636 19711 19837 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28291 28984 30834 30867 30945 32708 34744 36720 39217 40930 41104 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4537 4582 4585 4651 4654 4681 4702 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5554 5569 9855 9876 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10590 10698 10818 10821 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15756 15825 16032 16068 16074 16077 19000 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19333 19357 19468 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 123000 PRESSURE: 374000 -271.086 -11.9046 10.2274 -4.93457 -445.892 -343.839 -95.9594 -237.481 -382.748 GPRESSURE: 374000 -251.678 -5.75903 23.2738 169.64 -499.79 -155.371 -118.202 -135.357 -256.031 PRESSAVG: 374000 -71.0503 268.73 96.7782 172.264 -59.6587 -161.115 33.1 26.2968 -148.775 GPRESSAVG: 374000 -71.5653 266.53 94.5074 183.976 -66.774 -163.687 27.6557 21.9357 -140.677 TIMING: 374000 CPU: 3460.27, 0.0279786/step Wall: 3460.27, 0.0279786/step, 0.994794 hours remaining, 88023 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 374000 2823.8668 12033.7207 6324.6792 255.0284 -122360.1573 1860.3437 730.3269 0.0000 30676.5081 -67655.6835 298.7232 -67439.6289 -67439.2414 299.8742 -366.5751 -335.8327 457632.2012 -93.1613 -93.0056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 374000 WRITING COORDINATES TO DCD FILE AT STEP 374000 WRITING COORDINATES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 374050 37.6996 -215.087 -136.909 -38.5658 393.191 438.23 -366.699 63.6425 17.6543 GPRESSURE: 374050 85.9721 -248.233 -121.983 -76.2795 376.725 475.037 -408.611 15.829 93.872 PRESSAVG: 374050 -74.6349 42.9108 117.621 136.45 61.3493 73.4226 -101.181 -93.9163 -7.67978 GPRESSAVG: 374050 -73.5358 43.5842 118.238 134.647 61.5405 82.7437 -99.4131 -89.3378 -10.4979 ENERGY: 374050 2804.3583 12026.1821 6325.5610 265.5357 -122335.2849 1777.7233 721.1418 0.0000 30674.7973 -67739.9853 298.7066 -67525.5921 -67521.6081 299.0449 149.5150 185.5229 456592.1432 -6.9884 -7.4978 TCL: membrane dimensions at step 123100: {16.2507698434 -15.118222057} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5611 5800 5827 5968 9852 9858 9882 9918 9987 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10332 10389 10413 10479 10575 10671 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16110 16215 19018 19126 19189 19270 19390 19636 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28291 28984 30867 30945 32708 32819 34744 36642 36720 39217 40930 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4537 4582 4585 4651 4654 4681 4702 4741 4771 4777 4795 4855 4939 4948 4966 4996 5068 5221 5323 5569 9855 9876 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10698 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15756 15825 16032 16068 16074 16077 19021 19030 19060 19147 19177 19183 19195 19246 19276 19357 19678 19744 19771 19834 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 45253 TCL: Reassign waters to push at step: 123100 PRESSURE: 374100 -337.931 0.796487 -168.067 207.567 -11.9663 49.8478 -62.0113 -313.124 -202.501 GPRESSURE: 374100 -228.509 -144.258 -30.5309 298.206 -20.5484 -28.8724 -141.042 -214.562 -243.641 PRESSAVG: 374100 -17.4778 -56.7029 9.06657 138.556 49.9552 186.326 -91.8281 -263.776 -64.2398 GPRESSAVG: 374100 -8.90018 -69.7076 0.334129 142.563 46.1183 173.412 -95.3599 -268.402 -71.2697 ENERGY: 374100 2854.0747 12055.6437 6303.6004 242.7557 -122085.7271 1604.8850 726.4362 0.0000 30666.8944 -67631.4369 298.6296 -67419.8612 -67406.1353 299.4931 -184.1331 -164.2329 457169.3050 -10.5875 -11.3505 PRESSURE: 374150 18.7234 -237.497 103.49 -127.034 62.4047 -454.751 90.1941 -327.365 320.415 GPRESSURE: 374150 -3.19497 -149.001 79.2344 -34.015 118.814 -468.241 130.164 -213.52 306.441 PRESSAVG: 374150 -36.3385 3.051 -108.215 193.495 -88.2529 -124.669 -28.4155 -210.181 142.973 GPRESSAVG: 374150 -41.0256 15.3845 -92.3146 182.374 -84.6715 -119.72 -25.3168 -216.511 142.456 ENERGY: 374150 2786.5276 11960.6989 6374.4456 253.6534 -122246.2032 1657.8354 714.8565 0.0000 30913.2352 -67584.9506 301.0285 -67373.4651 -67360.5965 299.1246 133.8476 140.6868 456888.8830 6.1271 5.5865 TCL: membrane dimensions at step 123200: {16.2621903535 -15.1284184327} TCL: Waters to push Up: 4435 4453 4564 4594 4834 4840 4888 4915 4999 5020 5056 5218 5281 5284 5422 5611 5713 5737 5800 5827 5968 9852 9858 9882 9918 9987 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10332 10389 10413 10479 10575 10671 11181 14871 14880 14925 14928 15042 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16110 16215 16227 19018 19126 19132 19270 19390 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 26311 27397 27763 27916 28984 30867 30945 32708 34717 34744 36558 36720 39217 40930 41104 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4537 4582 4585 4651 4654 4681 4702 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5569 5809 9855 9876 9879 9906 9939 10188 10341 10350 10353 10371 10383 10455 10461 10698 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15756 15825 15984 16032 16068 16074 16077 19021 19030 19060 19147 19177 19183 19195 19234 19246 19276 19357 19678 19744 19771 19834 20764 21346 22699 24979 25423 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 45253 TCL: Reassign waters to push at step: 123200 PRESSURE: 374200 53.9698 -274.599 -18.374 -109.009 220.21 -71.4919 -181.258 386.158 -167.009 GPRESSURE: 374200 28.41 -308.19 -40.5943 -55.0705 313.663 -138.059 -227.66 459.098 -168.286 PRESSAVG: 374200 93.9657 4.60358 182.881 121.309 -69.9484 -193.239 86.5135 136.196 -30.509 GPRESSAVG: 374200 89.4604 6.58009 185.502 124.133 -64.6286 -204.336 88.0338 136.817 -29.6304 ENERGY: 374200 2762.4352 11886.2771 6398.4112 257.7062 -122321.6083 1828.6311 730.9704 0.0000 30770.4326 -67686.7447 299.6379 -67475.3214 -67462.8133 299.5771 35.7236 57.9289 457209.2937 -2.1639 -1.5995 PRESSURE: 374250 79.862 198.233 484.449 152.799 153.297 -301.497 -102.695 151.544 491.105 GPRESSURE: 374250 208.899 284.559 497.641 61.3014 257.618 -351.55 -48.1911 190.173 346.023 PRESSAVG: 374250 -62.1918 -18.1661 359.136 84.5763 119.587 -230.961 -85.6025 220.743 -1.67811 GPRESSAVG: 374250 -65.2824 -17.1705 360.226 83.2765 124.977 -220.054 -90.4412 213.286 -4.97549 ENERGY: 374250 2761.3827 12022.7264 6308.6418 249.5380 -122479.5166 2008.4419 719.0448 0.0000 30818.3794 -67591.3616 300.1048 -67378.2236 -67375.3617 300.1883 241.4213 270.8467 456656.6021 18.5725 18.2398 TCL: membrane dimensions at step 123300: {16.2748885439 -15.0871988144} TCL: Waters to push Up: 4435 4453 4564 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5737 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10332 10386 10389 10413 10479 10575 10671 11181 14871 14880 14925 14928 15042 15054 15120 15132 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16086 16110 16227 18952 19018 19126 19132 19189 19390 19636 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28984 30867 30945 32708 34744 36558 36720 39217 40930 41104 43945 44644 45706 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5569 5809 9855 9876 9879 9906 9939 10113 10188 10341 10350 10353 10371 10383 10455 10461 10590 10698 10821 10977 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15756 15825 15984 16032 16068 16074 16077 19021 19030 19060 19147 19183 19195 19234 19246 19276 19333 19357 19393 19678 19744 19771 19834 20659 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 123300 PRESSURE: 374300 -244.238 319.216 -272.054 195.201 -115.108 -613.498 -621.082 -210.125 -534.691 GPRESSURE: 374300 -210.627 410.09 -342.848 228.03 -51.6996 -620.639 -556.579 -182.18 -551.751 PRESSAVG: 374300 27.7512 209.751 336.908 98.5473 -63.6234 -537.476 -197.846 -53.2828 16.4485 GPRESSAVG: 374300 31.7687 204.098 330.325 91.0732 -72.2306 -537.553 -179.304 -45.1475 18.3162 ENERGY: 374300 2792.5103 11993.3338 6324.1851 234.2295 -122198.2171 1576.7990 738.6287 0.0000 30872.1750 -67666.3557 300.6286 -67454.9358 -67441.4404 300.2819 -298.0122 -271.3592 457230.4786 -6.4746 -7.3819 PRESSURE: 374350 154.68 511.847 -371.787 413.581 126.503 326.1 -171.708 372.997 130.775 GPRESSURE: 374350 126.565 298.743 -438.102 350.791 191.007 322.831 -50.2737 232.718 189.426 PRESSAVG: 374350 46.2003 235.824 -73.4857 157.275 42.5023 -257.997 -221.681 -68.1929 -72.7964 GPRESSAVG: 374350 38.7183 240.493 -76.1567 162.062 45.6579 -266.507 -219.623 -75.8711 -64.3801 ENERGY: 374350 2756.1398 12119.5950 6308.2620 242.6789 -122393.8204 1739.2316 722.5866 0.0000 30870.4996 -67634.8269 300.6123 -67419.1588 -67419.9751 300.0866 137.3195 168.9994 457484.8691 5.3021 6.6654 TCL: membrane dimensions at step 123400: {16.2682316705 -15.0195189282} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5611 5713 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 15042 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 19018 19126 19132 19189 19270 19390 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4480 4537 4582 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4939 4948 4966 4996 5221 5323 5569 5809 9855 9876 9879 9906 9939 10188 10287 10341 10350 10353 10371 10383 10455 10461 10590 10623 10698 10722 10821 14913 14931 14949 14994 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15984 16032 16068 16074 16077 16083 19021 19030 19060 19147 19183 19195 19246 19333 19357 19393 19468 19678 19744 19771 19834 20659 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 123400 PRESSURE: 374400 229.811 -272.836 -390.796 -356.669 -327.494 74.8935 133.845 -111.365 273.685 GPRESSURE: 374400 281.626 -286.404 -372.287 -290.022 -266.161 81.6752 17.1606 -56.9416 231.372 PRESSAVG: 374400 -171.127 80.1304 -608.186 -18.3618 0.449511 153.306 -143.28 71.5525 47.4022 GPRESSAVG: 374400 -167.753 86.1102 -618.244 -10.2149 -4.21018 152.193 -134.402 74.2357 42.4596 ENERGY: 374400 2752.3391 12018.2890 6332.3531 250.4539 -122169.8191 1675.0009 752.5779 0.0000 30751.7779 -67637.0272 299.4562 -67424.5982 -67412.5853 300.2655 58.6672 82.2790 457182.2101 -41.0918 -43.1679 PRESSURE: 374450 -58.0559 -218.227 -376.551 -243.886 366.403 485.006 -173.011 111.532 -3.20098 GPRESSURE: 374450 -56.3152 -220.863 -349.833 -300.261 405.335 421.409 -189.485 130.495 -15.244 PRESSAVG: 374450 -37.8488 -5.83043 -424.954 -98.5199 10.2861 189.131 -73.9764 -108.911 -41.4926 GPRESSAVG: 374450 -36.6855 -7.35396 -413.52 -105.006 8.23196 198.299 -84.8347 -109.573 -47.3463 ENERGY: 374450 2755.4630 11923.5127 6309.1442 245.1802 -122418.0989 1833.0892 732.6988 0.0000 30887.4049 -67731.6060 300.7769 -67518.4150 -67509.3499 299.3441 101.7153 111.2586 456313.8011 -23.0184 -25.2666 TCL: membrane dimensions at step 123500: {16.2582636648 -14.9707413131} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5611 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 18952 19018 19126 19132 19189 19270 19390 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 26311 27397 27916 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 41104 41596 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4432 4444 4480 4537 4576 4582 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4939 4948 4966 4996 5221 5323 5569 5809 9855 9876 9906 9939 10188 10350 10353 10371 10383 10455 10461 10590 10617 10698 10722 10821 14913 14919 14931 14949 14994 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15756 15825 15984 16032 16068 16074 16077 16083 19030 19060 19147 19195 19234 19246 19333 19357 19468 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 123500 PRESSURE: 374500 -290.472 -272.342 -119.267 -326.507 52.1181 343.838 -273.457 155.107 -222.564 GPRESSURE: 374500 -235.099 -279.956 -205.108 -481.084 60.7338 83.2068 -342.454 111.031 -212.941 PRESSAVG: 374500 6.40344 -218.814 -132.73 -248.433 -38.8394 313.177 -71.2169 52.3365 16.7128 GPRESSAVG: 374500 2.66917 -214.459 -130.069 -243.712 -39.6481 311.084 -77.1109 46.0259 15.4703 TIMING: 374500 CPU: 3474.31, 0.0280855/step Wall: 3474.31, 0.0280855/step, 0.994693 hours remaining, 87908 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 374500 2808.2263 11992.4805 6277.9784 253.9266 -122455.3994 1828.8101 708.2906 0.0000 31014.8041 -67570.8827 302.0175 -67356.1779 -67354.6232 299.4733 -153.6393 -129.1022 456519.3765 -5.2410 -7.1695 PRESSURE: 374550 -133.144 -497.094 617.812 -600.484 185.66 -264.705 144.08 81.7 -316.664 GPRESSURE: 374550 -161.49 -422.496 430.867 -537.356 305.948 -261.074 210.581 53.5522 -311.577 PRESSAVG: 374550 18.4412 -117.673 342.097 -215.565 131.14 -58.1076 11.7255 79.0766 58.041 GPRESSAVG: 374550 15.5199 -119.802 332.03 -217.072 136.897 -66.7287 20.5321 81.9361 62.2823 ENERGY: 374550 2769.0354 12157.3190 6311.1204 249.5111 -122372.1247 1868.0877 726.8410 0.0000 30792.6389 -67497.5711 299.8541 -67283.1998 -67278.0916 300.5992 -88.0492 -55.7062 456537.1885 69.2075 71.5665 TCL: membrane dimensions at step 123600: {16.2683465948 -14.9791291403} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5611 5713 5737 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 18952 19018 19126 19132 19390 19528 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28984 30834 30867 30945 32708 34744 36558 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4432 4444 4480 4537 4582 4585 4651 4654 4681 4702 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5569 5809 9855 9876 9879 9906 9939 10188 10350 10353 10371 10383 10455 10461 10698 10722 10821 10977 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15756 15825 15984 16032 16068 16074 16077 16083 19030 19060 19147 19195 19234 19246 19333 19357 19468 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37606 38086 38197 39331 39643 39715 39829 45253 TCL: Reassign waters to push at step: 123600 PRESSURE: 374600 -290.659 -46.5681 327.002 118.881 -292.883 -210.548 -201.216 151.982 26.9681 GPRESSURE: 374600 -237.128 -9.1829 331.352 126.659 -239.186 -115.488 -312.579 76.6289 -33.9404 PRESSAVG: 374600 -47.1093 -69.5316 479.727 -37.1512 -12.7167 -376.46 -64.3393 -63.2011 51.9213 GPRESSAVG: 374600 -43.2077 -77.3877 485.15 -22.8597 -9.35158 -363.657 -68.66 -62.3631 45.5863 ENERGY: 374600 2818.0406 12021.6145 6255.3291 226.6560 -122163.6439 1741.6107 722.3564 0.0000 30825.8490 -67552.1876 300.1775 -67335.5794 -67339.4204 300.3923 -185.5245 -170.0846 457024.9046 -2.6349 -2.3243 PRESSURE: 374650 151.79 295.907 142.267 485.534 309.483 -397.58 -44.9121 -260.804 -292.245 GPRESSURE: 374650 202.822 320.844 30.7239 387.292 295.453 -377.877 -93.4284 -220.201 -187.305 PRESSAVG: 374650 67.0476 -55.2434 213.249 126.468 63.3902 -497.414 -175.663 -231.733 -19.0892 GPRESSAVG: 374650 72.0018 -56.7697 216.983 121.672 56.4222 -507.807 -181.42 -235.432 -17.9383 ENERGY: 374650 2749.3158 12102.8888 6356.7508 261.3748 -122108.1975 1696.0124 712.4443 0.0000 30775.4763 -67453.9342 299.6870 -67237.5209 -67241.9516 300.9266 56.3426 103.6564 457005.5301 37.1162 36.8286 TCL: membrane dimensions at step 123700: {16.2686699725 -14.973441229} TCL: Waters to push Up: 4435 4453 4564 4594 4630 4792 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5611 5713 5800 5827 5968 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15324 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 18952 19018 19126 19132 19270 19390 19528 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28291 28984 30867 30945 32708 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4432 4444 4480 4537 4582 4585 4651 4654 4681 4702 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5809 9855 9876 9879 9906 9939 10188 10350 10353 10371 10383 10455 10461 10698 10722 10821 10977 14913 14931 14949 14994 15066 15288 15357 15471 15486 15489 15522 15552 15615 15756 15825 15984 16032 16068 16074 16077 16083 19030 19060 19147 19195 19246 19333 19357 19393 19468 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25456 25849 26110 26746 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 45253 TCL: Reassign waters to push at step: 123700 PRESSURE: 374700 -239.624 -184.773 -218.206 -128.073 -202.358 -29.5215 -65.4552 -107.815 445.84 GPRESSURE: 374700 -193.668 -232.288 -229.816 -108.557 -216.624 -102.672 114.685 56.9017 503.213 PRESSAVG: 374700 69.1711 12.2695 -226.469 109.057 -66.7836 -162.39 -211.746 -121.364 28.8204 GPRESSAVG: 374700 68.5179 15.0474 -232.901 97.7782 -72.7807 -156.097 -198.031 -123.17 34.932 ENERGY: 374700 2762.7197 11967.8886 6307.1952 234.8275 -121947.5725 1726.4954 737.0802 0.0000 30761.0779 -67450.2879 299.5468 -67231.8073 -67242.5019 300.0628 1.2859 30.9737 457608.4096 10.4026 10.2230 PRESSURE: 374750 -336.157 48.4766 -303.666 -138.909 481.45 8.37104 -38.4669 103.421 -318.941 GPRESSURE: 374750 -290.889 -40.649 -252.516 -163.294 479.582 -77.7924 116.043 225.636 -300.286 PRESSAVG: 374750 37.0811 -65.3569 -73.6921 -94.6547 -58.2504 134.548 114.656 74.5393 75.6197 GPRESSAVG: 374750 34.7878 -60.2576 -72.5569 -85.786 -52.4931 133.603 112.602 73.5426 66.084 ENERGY: 374750 2756.5314 11984.0787 6335.8128 243.6042 -121762.0890 1473.4218 693.6904 0.0000 30859.0327 -67415.9170 300.5006 -67203.8091 -67188.1116 300.0557 -57.8825 -37.1975 457532.4177 18.1501 16.1262 TCL: membrane dimensions at step 123800: {16.2439795715 -14.9732602674} TCL: Waters to push Up: 4435 4453 4564 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5611 5713 5737 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14928 14982 15042 15054 15120 15132 15165 15225 15324 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 18952 19018 19126 19132 19270 19390 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28984 30867 30945 32708 34717 34744 36642 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4432 4444 4480 4537 4582 4585 4651 4654 4681 4702 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9879 9906 9939 10188 10350 10353 10371 10383 10455 10461 10698 10722 10821 10977 14913 14931 14949 14994 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15984 16032 16068 16077 16083 19021 19030 19060 19147 19195 19246 19333 19357 19393 19468 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25456 25849 26110 26746 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 45253 TCL: Reassign waters to push at step: 123800 PRESSURE: 374800 266.864 -277.296 422.371 -347.286 45.767 -74.2712 378.005 237.285 47.9121 GPRESSURE: 374800 204.783 -216.412 304.916 -262.934 66.8588 -194.134 409.056 227.443 102.797 PRESSAVG: 374800 -65.2729 -149.223 112.156 -296.086 20.449 -26.5008 234.446 263.976 -41.2378 GPRESSAVG: 374800 -53.9424 -155.877 109.641 -291.578 13.8309 -25.2302 238.742 262.548 -42.5172 ENERGY: 374800 2824.5397 11847.0812 6284.2643 251.2152 -122294.5961 1880.9394 716.1127 0.0000 30948.1674 -67542.2761 301.3686 -67325.9975 -67326.1337 300.3416 120.1811 124.8128 457098.1435 -28.6872 -27.5429 PRESSURE: 374850 162.367 -15.147 60.4093 193.025 -5.51361 -90.3926 -183.565 -21.388 -190.846 GPRESSURE: 374850 179.727 -155.853 -23.1059 57.5446 -11.301 -244.444 -222.023 68.4868 -128.505 PRESSAVG: 374850 -32.5477 -76.0212 71.2963 -15.9156 -44.8005 -120.549 -68.3842 54.1259 13.0128 GPRESSAVG: 374850 -27.508 -68.4032 67.9771 -30.3903 -51.9272 -122.501 -70.2407 58.5244 14.4415 ENERGY: 374850 2787.1357 12070.3919 6279.4061 243.0427 -122017.1911 1681.4640 729.1486 0.0000 30840.2384 -67386.3638 300.3176 -67169.9532 -67174.1186 299.7610 -11.3309 13.3072 457265.5187 -21.4452 -21.6646 TCL: membrane dimensions at step 123900: {16.2394608057 -14.988438606} TCL: Waters to push Up: 4435 4564 4594 4768 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5611 5713 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10479 10575 10671 11181 14871 14880 14925 14928 14982 15042 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 18952 19018 19126 19132 19270 19390 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 27397 27763 27916 30867 30945 32708 34717 34744 36642 36720 39217 40930 41104 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4537 4585 4651 4654 4681 4702 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5809 9855 9876 9879 9906 10188 10350 10353 10371 10383 10461 10545 10698 10722 10818 10821 10977 14913 14931 14994 15177 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15984 16032 16068 16074 16077 19021 19030 19060 19147 19177 19195 19246 19276 19333 19357 19393 19468 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 TCL: Reassign waters to push at step: 123900 PRESSURE: 374900 48.1729 -232.459 -37.6251 26.0655 -245.617 -306.062 -218.827 -138.745 -133.669 GPRESSURE: 374900 82.8588 -219.83 -101.478 79.1436 -116.685 -317.703 -113.589 -241.53 -165.273 PRESSAVG: 374900 64.7735 -123.588 185.468 150.748 91.5237 -148.1 14.739 -40.0815 -22.8394 GPRESSAVG: 374900 54.4827 -132.049 193.853 151.58 106.424 -152.87 18.645 -43.7192 -22.7343 ENERGY: 374900 2783.7033 11864.3320 6312.7438 254.2931 -122106.7867 1744.5932 722.5425 0.0000 30848.5064 -67576.0725 300.3981 -67363.7530 -67350.4561 299.8839 -110.3709 -66.3665 456989.6476 44.4860 46.0573 PRESSURE: 374950 115.414 126.295 -227.818 240.516 -15.8424 -69.3901 -221.779 -39.6728 242.597 GPRESSURE: 374950 88.5506 63.5214 -277.617 178.507 -48.7231 -29.5936 -283.634 81.8859 368.598 PRESSAVG: 374950 150.05 -117.508 148.172 90.9047 57.7618 -51.9533 59.4375 -16.1831 113.125 GPRESSAVG: 374950 149.966 -120.999 145.475 94.4907 54.0542 -50.4419 53.494 -17.431 113.688 ENERGY: 374950 2776.4618 11983.1495 6344.2381 243.9728 -122304.6413 1825.3437 723.9167 0.0000 30899.6899 -67507.8687 300.8966 -67294.3603 -67288.1382 300.3804 114.0565 136.1418 456413.4526 106.9790 105.9029 TCL: membrane dimensions at step 124000: {16.1996725121 -14.9854311729} TCL: Waters to push Up: 4435 4453 4564 4594 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5422 5611 5713 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16227 19018 19126 19270 19390 19636 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 27397 27916 28984 30867 30945 32708 34717 34744 36558 36642 36720 39217 40930 41104 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4480 4537 4582 4585 4651 4654 4681 4702 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5404 5569 5809 9855 9876 9879 9906 9939 10188 10350 10353 10371 10383 10455 10461 10698 10722 10818 10821 10977 14913 14931 14949 14994 15066 15150 15177 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 15984 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19411 19468 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 124000 PRESSURE: 375000 152.539 13.9128 -515.704 177.163 112.241 -328 -276.542 8.38618 260.011 GPRESSURE: 375000 -7.07914 -45.9512 -467.03 89.1421 238.815 -330.434 -259.782 -32.2107 373.956 PRESSAVG: 375000 7.7887 22.7641 -291.911 188.77 -37.8038 -27.8417 -182.456 136.148 -26.502 GPRESSAVG: 375000 6.09773 13.9894 -284.029 198.922 -35.3943 -38.4108 -184.75 139.089 -29.3374 TIMING: 375000 CPU: 3488.29, 0.0279514/step Wall: 3488.29, 0.0279514/step, 0.986063 hours remaining, 88091 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 375000 2812.6726 12004.5637 6285.4020 270.6130 -122575.5435 1841.8858 716.4139 0.0000 31066.2576 -67577.7349 302.5186 -67362.2229 -67363.9917 300.9242 174.9303 201.8974 456161.0627 -18.8390 -19.5447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 WRITING COORDINATES TO DCD FILE AT STEP 375000 WRITING COORDINATES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 375050 89.3109 -140.111 -356.462 36.207 -122.525 267.902 -29.7303 535.773 103.126 GPRESSURE: 375050 118.778 -77.6888 -207.877 -87.2262 20.5497 236.662 -153.287 473.493 22.3792 PRESSAVG: 375050 6.28688 -120.394 -299.543 56.9456 -21.0149 -62.016 39.2355 273.808 40.4534 GPRESSAVG: 375050 7.38223 -111.813 -304.713 40.0631 -18.5633 -56.3457 39.751 265.449 35.1088 ENERGY: 375050 2776.2000 12002.6350 6310.2073 264.9626 -122427.9064 1895.7925 722.7125 0.0000 30781.1151 -67674.2813 299.7419 -67460.9012 -67453.3482 299.7773 23.3040 53.9021 457192.7795 8.5751 7.9759 TCL: membrane dimensions at step 124100: {16.2369485854 -15.0521099795} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4915 4999 5020 5056 5218 5281 5284 5611 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15345 15633 15828 15882 15990 16053 16086 16227 18952 19018 19126 19132 19270 19390 19636 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 27397 27763 27916 28984 30867 30945 32708 34717 34744 36558 36642 36720 39217 40930 41104 41596 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4444 4468 4480 4537 4582 4585 4651 4654 4681 4702 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9879 9906 9939 10188 10350 10353 10371 10383 10455 10461 10698 10722 10818 10821 10977 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15825 15984 16032 16068 16077 16083 19021 19030 19060 19147 19195 19234 19246 19276 19333 19357 19393 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 124100 PRESSURE: 375100 -378.605 247.637 83.5804 201.004 -129.036 -180.984 -18.3742 -150.914 -104.767 GPRESSURE: 375100 -341.907 305.94 67.9106 296.924 -125.349 -138.908 -30.3555 -190.089 -88.3295 PRESSAVG: 375100 -75.6186 72.3618 -90.3017 166.759 4.23756 -8.40664 16.3505 109.44 101.392 GPRESSAVG: 375100 -72.1569 54.366 -86.0671 188.133 -0.983906 -16.3822 14.756 119.301 95.3106 ENERGY: 375100 2783.4659 11970.5967 6354.9958 216.2800 -122212.3458 1832.3875 704.4750 0.0000 30756.7111 -67593.4338 299.5042 -67380.7123 -67373.9352 299.3895 -204.1360 -185.1950 457911.6803 10.0037 7.3899 PRESSURE: 375150 -97.5931 407.506 552.71 -37.6002 57.4975 86.4074 160.098 -77.7516 96.0548 GPRESSURE: 375150 -90.3739 288.904 498.729 -90.8814 120.255 66.7613 89.8812 64.7268 89.7029 PRESSAVG: 375150 -54.0586 180.504 259.602 -56.0907 78.2412 152.479 -47.5167 60.5093 33.3237 GPRESSAVG: 375150 -55.6257 190.558 250.577 -57.8037 74.4525 158.854 -44.1967 54.9239 33.135 ENERGY: 375150 2771.4476 11994.6390 6348.2754 244.4205 -122414.6460 1950.5912 736.5208 0.0000 30823.0941 -67545.6572 300.1507 -67331.9851 -67327.6745 300.1550 18.6531 39.8612 457529.9794 19.1688 17.3206 TCL: membrane dimensions at step 124200: {16.2302715332 -15.0490614011} TCL: Waters to push Up: 4435 4453 4564 4669 4834 4840 4888 4915 4999 5020 5056 5218 5281 5284 5611 5713 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10479 10575 10671 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15345 15633 15828 15882 15990 16029 16053 16086 16221 16227 18952 19018 19126 19132 19189 19390 19528 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 28984 30867 30945 32708 34717 34744 36558 36642 36720 39217 40930 41104 41596 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9879 9906 10188 10350 10353 10383 10455 10461 10698 10722 10818 10821 10977 14913 14931 14949 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15825 16032 16068 16077 19021 19030 19060 19147 19177 19195 19246 19276 19333 19357 19393 19411 19468 19678 19744 19771 19834 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37252 38086 38197 39331 39643 39715 39829 43387 43858 45253 45322 TCL: Reassign waters to push at step: 124200 PRESSURE: 375200 -335.182 25.9319 170.85 -487.517 -300.105 429.726 -269.034 198.989 668.608 GPRESSURE: 375200 -247.087 7.81321 334.916 -515.667 -200.122 391.937 -106.156 255.092 543.923 PRESSAVG: 375200 50.3639 185.758 466.384 -396.016 -43.2567 264.86 40.2978 55.8227 -13.2824 GPRESSAVG: 375200 56.2788 183.745 471.661 -394.613 -43.0423 267.554 41.829 58.5486 -16.1003 ENERGY: 375200 2771.2894 11903.3688 6300.8643 253.5716 -122511.0962 2039.4823 760.5424 0.0000 30745.5626 -67736.4150 299.3957 -67520.8748 -67520.3706 299.6240 11.1074 32.2379 457722.8806 -2.0584 -0.9546 PRESSURE: 375250 -531.919 -70.8595 22.18 11.921 -256.882 457.592 34.5588 89.3394 230.206 GPRESSURE: 375250 -495.412 -100.592 50.9975 0.107787 -233.304 489.155 68.7799 219.986 248.401 PRESSAVG: 375250 -15.92 -31.8429 307.167 -205.045 -57.5571 441.647 13.7887 159.416 25.2016 GPRESSAVG: 375250 -17.0225 -23.8467 320.091 -207.882 -57.219 449.553 6.61853 160.454 30.3051 ENERGY: 375250 2750.8451 12007.9601 6329.4575 256.0591 -122171.5264 1628.7851 728.2695 0.0000 30736.8042 -67733.3457 299.3104 -67521.1637 -67514.1317 299.2957 -186.1981 -160.1052 458168.4816 -16.0918 -14.6455 TCL: membrane dimensions at step 124300: {16.2445024126 -15.0402738279} TCL: Waters to push Up: 4435 4453 4564 4594 4669 4768 4834 4840 4888 4915 4999 5020 5056 5218 5281 5284 5611 5713 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16110 16221 16227 18952 19018 19126 19132 19135 19390 19528 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28984 30867 30945 32708 34744 36720 39217 40930 41104 41596 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4651 4654 4681 4702 4741 4771 4777 4855 4939 4966 4996 5221 5323 5569 5584 5809 9855 9876 9906 10188 10287 10350 10353 10371 10383 10455 10461 10545 10698 10722 10818 10821 10977 14913 14931 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15825 15984 16032 16068 16074 16077 19030 19060 19147 19177 19195 19246 19333 19357 19393 19678 19744 19771 19834 19900 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37252 38086 38197 39331 39643 39715 39829 43387 43858 45253 45322 TCL: Reassign waters to push at step: 124300 PRESSURE: 375300 118.759 -37.5328 -381.041 389.903 -515.568 231.246 26.2929 9.68771 -382.685 GPRESSURE: 375300 95.0629 -101.116 -404.962 433.667 -395.68 195.067 -11.7675 -6.34605 -412.262 PRESSAVG: 375300 45.6683 -252.824 -310.969 21.9757 -8.09109 377.143 -79.7946 93.2474 -70.551 GPRESSAVG: 375300 49.5415 -253.952 -336.807 21.1246 -6.87285 376.015 -81.4502 99.8874 -71.7517 ENERGY: 375300 2749.8537 12057.8999 6339.3214 253.7166 -122070.7962 1505.6719 759.8855 0.0000 30815.4619 -67588.9852 300.0764 -67375.5459 -67378.1387 299.0513 -259.8313 -237.6266 458595.2061 -10.9913 -9.6943 PRESSURE: 375350 474.736 -52.5702 -91.3698 107.663 209.109 -86.7375 427.687 -32.0101 332.321 GPRESSURE: 375350 543.191 24.3516 -81.1773 298.651 164.401 -187.642 572.724 -22.623 346.651 PRESSAVG: 375350 -52.2809 -81.3414 -425.519 183.794 -51.115 13.6527 54.2167 -45.3903 -85.4976 GPRESSAVG: 375350 -51.3873 -85.031 -413.051 189.352 -54.4596 14.2499 56.0575 -39.2989 -85.0491 ENERGY: 375350 2732.0065 12045.5128 6317.4008 242.6283 -122315.2339 1857.5570 725.8699 0.0000 30709.1280 -67685.1307 299.0409 -67471.1039 -67472.4905 298.8826 338.7221 351.4146 458077.3057 -62.9645 -63.6320 LDB: TIME 3508.44 LOAD: AVG 2.6083 MAX 2.73315 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.697442 LDB: TIME 3508.44 LOAD: AVG 2.6083 MAX 2.65779 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.697442 TCL: membrane dimensions at step 124400: {16.2823457017 -15.0652587295} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4888 4915 4999 5020 5056 5218 5281 5284 5611 5713 5800 5827 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16110 16215 16221 18952 19018 19126 19132 19135 19189 19390 19636 19711 20071 20398 20485 20545 20818 22450 23452 23800 25804 25852 26260 27397 27916 28984 30867 30945 32708 34717 34744 36558 36720 39217 40486 40930 41104 41596 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4537 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 10188 10287 10350 10353 10383 10455 10461 10545 10590 10698 10722 10818 10821 10977 14913 14931 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15825 16032 16068 16074 16077 19030 19060 19147 19177 19195 19246 19333 19357 19393 19411 19678 19744 19771 19834 20764 21346 22699 24928 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37252 38086 38197 39331 39643 39715 39829 43387 43858 45253 45322 TCL: Reassign waters to push at step: 124400 PRESSURE: 375400 -16.9786 293.026 -86.4208 153.59 -532.632 -327.375 113.576 -31.5097 -361.299 GPRESSURE: 375400 74.2869 409.548 -53.9736 51.7952 -448.291 -181.567 -143.004 -36.4061 -412.037 PRESSAVG: 375400 60.8703 27.7209 -171.938 24.0214 -40.9466 -135.487 195.513 75.2923 13.8345 GPRESSAVG: 375400 59.7153 38.8803 -165.461 20.8062 -41.2735 -128.761 192.375 57.7255 12.9308 ENERGY: 375400 2790.2381 11896.2012 6328.5582 238.3405 -122208.6007 1786.8997 721.8627 0.0000 30645.5568 -67800.9433 298.4218 -67589.9676 -67578.1671 299.3612 -303.6366 -262.0134 458747.8956 11.2527 10.4575 PRESSURE: 375450 -119.567 187.629 438.166 59.0959 -290.611 277.277 151.097 342.91 -108.754 GPRESSURE: 375450 -195.391 251.352 327.853 -69.4974 -214.356 227.622 72.9294 260.112 -33.7988 PRESSAVG: 375450 -15.2404 166.719 61.6829 29.3107 -30.308 -110.543 8.72218 100.763 -24.6655 GPRESSAVG: 375450 -19.576 154.896 59.1921 17.9421 -22.2143 -115.482 -7.78228 113.943 -20.3079 ENERGY: 375450 2745.3698 11929.4326 6277.8055 252.5427 -121986.3104 1561.6599 740.6785 0.0000 30779.2784 -67699.5430 299.7240 -67487.7798 -67480.0470 298.5596 -172.9773 -147.8484 457877.4745 -23.4047 -20.6994 TCL: membrane dimensions at step 124500: {16.3151380638 -15.0967572444} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5737 5800 5827 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15345 15633 15804 15882 15990 16053 16086 16110 16221 16227 18952 19126 19132 19135 19390 19528 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27763 27916 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4480 4537 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5221 5323 5569 5809 9855 9876 9879 10188 10350 10353 10371 10383 10461 10590 10698 10722 10818 10821 10977 14913 14931 14949 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15825 15984 16032 16068 16077 16083 19021 19030 19060 19147 19177 19195 19246 19333 19357 19393 19678 19744 19771 19834 20764 21346 22699 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 45253 45322 TCL: Reassign waters to push at step: 124500 PRESSURE: 375500 -134.613 -201.925 271.734 -144.835 -6.06373 76.5456 -292.483 58.6518 -495.282 GPRESSURE: 375500 -60.7043 -249.79 470.286 -89.0048 -8.60654 11.8286 -324.288 106.637 -558.291 PRESSAVG: 375500 -65.118 -93.1907 315.953 -112.325 19.7618 -44.8722 -132.847 -7.23536 -53.3635 GPRESSAVG: 375500 -54.9603 -90.863 314.162 -95.2243 22.6988 -46.2215 -116.787 -11.7058 -61.005 TIMING: 375500 CPU: 3502.35, 0.0281289/step Wall: 3502.35, 0.0281289/step, 0.98842 hours remaining, 87774 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 375500 2741.1148 11879.1773 6271.2257 237.7345 -122135.5608 1669.7029 753.9022 0.0000 30843.6133 -67739.0902 300.3505 -67524.9387 -67524.8360 298.8722 -211.9864 -209.2007 457202.6146 -32.9066 -31.0888 PRESSURE: 375550 -261.512 -146.919 51.9346 -152.537 134.361 -216.073 -497.837 -175.106 -505.485 GPRESSURE: 375550 -269.171 -222.694 14.9388 -272.185 269.486 -83.933 -646.173 -167.763 -572.621 PRESSAVG: 375550 32.2804 60.8259 142.928 123.617 -7.74921 -48.6845 -420.918 -41.2416 8.42127 GPRESSAVG: 375550 27.206 67.01 139.159 114.05 -7.96134 -46.6238 -430.633 -49.9945 15.284 ENERGY: 375550 2798.8962 11993.3662 6365.2035 251.9192 -122279.5254 1856.1597 734.4392 0.0000 30567.4041 -67712.1373 297.6608 -67498.4004 -67495.2498 298.7987 -210.8785 -190.7687 456285.7989 10.9842 11.5095 TCL: membrane dimensions at step 124600: {16.3252301586 -15.0958861615} TCL: Waters to push Up: 4435 4564 4834 4840 4888 4915 4999 5020 5056 5218 5281 5284 5611 5713 5737 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16110 16221 16227 18952 19018 19126 19132 19390 19528 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28984 30834 30867 30945 32708 34744 36558 36642 36720 39217 40930 41104 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4480 4537 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9879 10188 10350 10353 10383 10455 10461 10545 10590 10698 10722 10818 10821 10977 14913 14931 14949 14955 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15552 15594 15615 15654 15825 15984 16032 16068 16077 19000 19021 19030 19060 19147 19177 19195 19246 19333 19357 19393 19411 19678 19744 19771 19834 20764 21346 22699 24979 25423 25456 25849 26110 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39715 39829 43387 43858 45322 TCL: Reassign waters to push at step: 124600 PRESSURE: 375600 -401.56 -134.144 283.584 -251.041 -44.4128 -205.2 271.533 -299.158 329.441 GPRESSURE: 375600 -388.472 -103.529 296.059 -353.588 15.5446 -209.945 181.171 -295.132 388.571 PRESSAVG: 375600 26.7939 31.043 33.6243 -82.6683 17.0387 -97.7759 -291.566 -115.41 37.4866 GPRESSAVG: 375600 35.4211 25.4615 37.7167 -87.1585 23.0883 -90.475 -288.282 -116.334 30.9663 ENERGY: 375600 2778.5081 11879.7399 6319.4930 249.7049 -121947.8056 1660.6713 745.9404 0.0000 30672.7615 -67640.9865 298.6868 -67428.1431 -67426.4224 298.3912 -38.8438 5.2144 457390.2188 27.1064 29.8252 PRESSURE: 375650 -60.9748 76.515 -84.0034 -44.7994 -243.537 175.983 413.627 -114.471 -549.967 GPRESSURE: 375650 -127.804 52.2218 -88.1897 81.8375 -271.507 190.788 335.759 -174.703 -401.771 PRESSAVG: 375650 -42.7351 105.552 -221.094 -20.0527 31.5275 243.455 103.29 60.0025 133.615 GPRESSAVG: 375650 -46.9104 103.11 -209.145 -11.1567 19.5579 229.931 97.5555 55.3802 141.809 ENERGY: 375650 2758.5077 11945.9695 6367.8862 244.6561 -122000.6306 1640.9398 751.5552 0.0000 30616.7867 -67674.3294 298.1417 -67464.0598 -67450.5007 298.2431 -284.8262 -267.0274 457972.8422 40.8023 38.1521 TCL: membrane dimensions at step 124700: {16.3408829156 -15.0704847613} TCL: Waters to push Up: 4435 4453 4564 4834 4840 4888 4915 4999 5020 5218 5281 5284 5329 5611 5713 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14982 15054 15120 15132 15165 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16110 16221 16227 18952 19018 19126 19132 19135 19189 19390 19528 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 28291 28984 30867 30945 32708 34717 34744 36558 36720 39217 40930 41104 43897 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4444 4480 4537 4576 4582 4585 4651 4654 4681 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9876 9879 10188 10350 10353 10371 10383 10455 10461 10590 10698 10818 10821 10977 14913 14931 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 15984 16032 16068 16077 16083 19021 19030 19060 19147 19177 19195 19246 19333 19357 19393 19411 19678 19744 19771 19834 20764 21346 22462 22699 24979 25423 25456 25849 26110 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 45322 TCL: Reassign waters to push at step: 124700 PRESSURE: 375700 -274.166 402.449 126.158 178.766 61.1827 497.574 234.064 146.453 -95.4111 GPRESSURE: 375700 -250.717 458.09 101.589 241.583 154.446 418.322 231.561 265.885 -114.206 PRESSAVG: 375700 -17.3914 374.194 -92.7007 201.249 -36.5858 472.178 241.905 114.5 -158.216 GPRESSAVG: 375700 -20.595 372.431 -98.7077 209.611 -30.9384 475.639 248.437 121.881 -159.419 ENERGY: 375700 2727.7878 11973.8644 6324.5667 249.5219 -121846.1897 1643.1846 745.8449 0.0000 30562.9072 -67618.5123 297.6170 -67404.0287 -67410.0417 298.1330 -102.7980 -70.1592 458071.9375 -70.7309 -70.3175 PRESSURE: 375750 711.349 66.111 270.199 128.439 29.8803 74.8588 0.499504 -203.886 117.647 GPRESSURE: 375750 775.868 -31.6355 195.132 -22.952 30.983 -15.2267 -40.0952 -252.935 148.849 PRESSAVG: 375750 -56.1446 129.886 88.3137 43.2387 35.36 353.419 27.661 43.6474 8.47726 GPRESSAVG: 375750 -57.2447 128.452 85.2113 31.2627 29.5623 354.664 14.9061 35.5093 15.059 ENERGY: 375750 2749.1230 11992.2174 6301.5287 244.9888 -122146.2300 1810.0274 765.0317 0.0000 30596.6922 -67686.6208 297.9460 -67473.8821 -67471.8254 298.0820 286.2923 318.5664 458165.9648 -4.1025 -4.2078 TCL: membrane dimensions at step 124800: {16.3539055963 -15.0398262241} TCL: Waters to push Up: 4435 4453 4564 4594 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5329 5422 5611 5713 5737 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15804 15828 15882 15990 16053 16110 18952 19126 19132 19135 19189 19390 19528 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27763 27916 28291 28984 30867 30945 32708 34717 34744 36558 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4429 4444 4480 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5404 5569 5584 5809 9855 9876 9879 9906 10188 10350 10353 10383 10455 10461 10590 10698 10818 10821 10977 14913 14931 14955 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15756 15825 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19546 19678 19744 19771 20764 21346 22699 24928 24979 25423 25456 25849 26110 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 36778 36910 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 124800 PRESSURE: 375800 357.111 -301.568 307.189 -11.2431 147.677 -187.712 -295.975 -200.274 11.0856 GPRESSURE: 375800 379.62 -289.4 417.125 147.944 102.69 -195.245 -207.148 -131.658 147.074 PRESSAVG: 375800 0.889573 -64.7273 243.936 174.223 -38.8751 52.9796 -227.926 -85.3051 39.7773 GPRESSAVG: 375800 8.78147 -61.8343 253.993 177.104 -40.3371 52.018 -217.753 -78.5937 38.0135 ENERGY: 375800 2761.3512 11957.3196 6325.6034 253.1723 -122254.8226 1919.6895 737.5542 0.0000 30673.7281 -67626.4044 298.6962 -67410.4999 -67424.5495 298.8862 171.9576 209.7946 458506.9631 0.5973 2.1526 PRESSURE: 375850 281.343 -34.6419 6.00382 101.273 27.0065 -360.941 -264.235 -112.034 34.7885 GPRESSURE: 375850 320.965 1.4091 -48.7621 78.5097 155.44 -472.236 -148.679 -93.6201 -33.6717 PRESSAVG: 375850 -40.5022 -236.517 152.381 43.2645 -3.67494 -206.101 -264.124 -115.901 47.5345 GPRESSAVG: 375850 -40.6548 -226.366 153.37 47.597 6.49019 -213.017 -261.964 -108.602 38.8014 ENERGY: 375850 2735.8482 11905.0501 6269.0584 249.8696 -122372.6497 2044.7729 732.6421 0.0000 30763.5999 -67671.8085 299.5713 -67459.9687 -67457.0847 299.0641 114.3792 147.5778 458788.1399 1.1191 1.5456 TCL: membrane dimensions at step 124900: {16.3458300691 -15.0505843681} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5737 5800 5827 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14982 15054 15120 15165 15225 15324 15804 15828 15882 15990 16029 16053 16110 18952 19126 19132 19135 19189 19390 19528 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28291 28984 30834 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4426 4429 4444 4468 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 5221 5323 5569 5584 5809 9855 9876 9879 9906 10188 10350 10353 10371 10383 10455 10461 10590 10698 10722 10818 10821 10977 14913 14931 14949 14955 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15756 15825 16032 16068 16074 16077 16083 19021 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 20764 21346 22699 24928 24979 25423 25456 25849 26110 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 36910 38086 38197 39331 39643 39715 39829 43387 43858 45322 TCL: Reassign waters to push at step: 124900 PRESSURE: 375900 -247.988 -199.191 -325.055 -377.276 -196.731 150.236 -211.604 111.482 -77.1566 GPRESSURE: 375900 -210.154 -155.741 -255.865 -438.584 -113.392 131.861 -155.479 130.15 -102.736 PRESSAVG: 375900 -56.4378 13.8123 -12.3101 -42.6933 13.6129 -222.855 -85.5253 -72.9804 14.0503 GPRESSAVG: 375900 -54.2681 4.10097 -10.6432 -45.5921 9.0686 -221.294 -79.8382 -76.069 18.3246 ENERGY: 375900 2812.3059 12057.3704 6277.7906 253.2281 -122486.9063 2078.6603 711.5707 0.0000 30764.3876 -67531.5925 299.5790 -67317.4677 -67320.8539 299.7218 -173.9586 -142.0938 458313.0780 -9.5915 -8.9583 PRESSURE: 375950 638.835 411.492 -194.077 285.604 356.193 -253.882 205.96 -450.727 582.81 GPRESSURE: 375950 573.006 460.457 -192.808 242.911 448.014 -289.542 331.691 -390.222 569.099 PRESSAVG: 375950 37.3845 134.896 -155.105 -33.9279 -10.9461 -22.0648 143.538 -154.508 -12.2933 GPRESSAVG: 375950 38.7448 135.85 -154.397 -25.8423 -11.0212 -25.6716 133.601 -152.288 -15.4122 ENERGY: 375950 2742.1741 11988.8205 6292.6078 238.8666 -122270.4491 1903.9793 731.5672 0.0000 30892.0846 -67480.3491 300.8225 -67267.8615 -67259.7716 300.3366 525.9462 530.0393 458085.6636 4.7150 4.1038 TCL: membrane dimensions at step 125000: {16.353183667 -15.0279706049} TCL: Waters to push Up: 4435 4453 4564 4594 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5737 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14982 15054 15120 15165 15225 15324 15633 15804 15828 15882 15990 16029 16053 16086 16110 16227 18952 19018 19126 19132 19390 19528 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28291 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4537 4576 4582 4585 4651 4654 4681 4702 4741 4771 4777 4855 4939 4966 4996 5158 5221 5323 5569 5584 5809 9855 9876 9879 10188 10350 10353 10383 10461 10698 10818 10821 10977 14913 14931 14949 14955 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 15984 16032 16068 16077 19021 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 20764 21346 22699 24928 24979 25423 25456 25849 26110 27346 28240 30876 30882 32765 32822 32855 34732 36588 36657 36723 37693 38086 38197 39331 39643 39715 39829 43387 43858 44932 45322 TCL: Reassign waters to push at step: 125000 WRITING COORDINATES TO DCD FILE AT STEP 376000 WRITING COORDINATES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 376000 -250.951 -79.6656 77.2096 -127.756 -8.88719 161.467 190.717 111.014 -260.571 GPRESSURE: 376000 -113.148 -80.5591 14.449 -191.364 -125.319 40.1585 156.514 85.087 -222.884 PRESSAVG: 376000 -12.0938 120.014 -220.355 27.1075 18.4823 170.194 93.8601 31.5565 -63.0866 GPRESSAVG: 376000 -13.7021 119.42 -232.76 27.6502 18.1576 176.301 101.764 24.3198 -67.1463 TIMING: 376000 CPU: 3516.4, 0.0281036/step Wall: 3516.4, 0.0281036/step, 0.983627 hours remaining, 88022 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 376000 2772.8563 12066.5541 6306.6953 257.3803 -122266.4946 1908.8351 745.3092 0.0000 30722.6582 -67486.2060 299.1726 -67273.0513 -67263.2656 300.5728 -173.4695 -153.7839 458288.7200 -18.8994 -20.8970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 376000 PRESSURE: 376050 -527.08 -20.1055 239.269 -78.9836 246.995 -44.4428 -10.563 28.2793 313.466 GPRESSURE: 376050 -544.142 4.32025 284.432 -160.097 290.973 -116.749 -8.89476 16.2067 339.254 PRESSAVG: 376050 57.6225 -56.7741 -21.7313 -112.278 -61.6435 151.365 -184.459 128.188 -24.0098 GPRESSAVG: 376050 62.8095 -63.9212 -22.5336 -111.219 -68.5649 154.776 -189.251 128.768 -22.3606 ENERGY: 376050 2749.1679 12133.5429 6288.0220 248.5838 -122288.9758 1845.2395 714.8004 0.0000 30812.3254 -67497.2939 300.0458 -67282.4791 -67281.5568 300.0752 11.1271 28.6949 458646.8868 -9.3436 -9.3720 TCL: membrane dimensions at step 125100: {16.365175913 -15.0312080978} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5422 5611 5713 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14982 15054 15120 15132 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16215 16227 18952 19126 19132 19189 19390 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28291 28984 30834 30867 30945 32708 34744 36558 36642 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4537 4576 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5221 5323 5569 5584 5809 9855 9876 9879 10188 10350 10383 10461 10590 10698 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 15984 16032 16068 16074 16077 16083 18964 19000 19021 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19411 19678 19744 19771 21346 22462 22699 24928 24979 25423 25456 25849 26110 27346 28240 30876 30882 32765 32822 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 45253 45322 TCL: Reassign waters to push at step: 125100 PRESSURE: 376100 286.859 -59.7725 -142.282 -103.725 -74.822 -253.565 -220.664 -67.8608 335.445 GPRESSURE: 376100 284.624 -88.3384 -99.3921 -82.3489 -52.1493 -238.804 -203.985 -10.9322 387.564 PRESSAVG: 376100 -2.61626 54.9061 -55.4245 3.72754 30.5203 -23.8069 -223.613 87.7294 -43.4058 GPRESSAVG: 376100 -14.4151 55.1947 -46.7789 3.69762 34.442 -24.9011 -213.617 93.725 -40.3161 ENERGY: 376100 2781.0942 12107.7062 6319.1677 287.0600 -122278.9757 1890.1555 754.3872 0.0000 30799.2629 -67340.1421 299.9186 -67121.4737 -67133.4702 300.0498 182.4941 206.6795 458205.8032 -5.1673 -6.7631 PRESSURE: 376150 -600.257 80.0786 -135.893 86.5548 402.408 -256.799 -130.951 -132.706 -325.336 GPRESSURE: 376150 -567.249 93.7046 -196.744 82.0001 444.437 -261.353 -22.2928 12.5268 -323.366 PRESSAVG: 376150 8.03355 -68.6581 -216.001 -81.4797 29.0128 -133.032 -156.089 50.2632 72.3032 GPRESSAVG: 376150 -0.446542 -71.9447 -204.632 -83.7062 32.7381 -131.243 -171.321 47.1519 75.9711 ENERGY: 376150 2742.9097 12065.2208 6333.0597 253.4061 -122103.4814 1890.9561 731.2072 0.0000 30721.5130 -67365.2087 299.1615 -67150.7733 -67145.4615 300.8230 -174.3950 -148.7262 458607.1455 36.4499 36.0876 TCL: membrane dimensions at step 125200: {16.374297854 -15.0210548348} TCL: Waters to push Up: 4435 4474 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14982 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16215 16227 18952 19126 19132 19135 19189 19390 19528 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28291 28984 30834 30867 30945 32708 34744 36558 36642 36720 39217 40930 41104 43945 44644 45778 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4537 4576 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 5158 5221 5323 5569 5584 5809 9855 9879 9906 10188 10350 10353 10383 10461 10590 10698 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 15984 16032 16068 16074 16077 16083 18964 19000 19021 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 20764 21346 22699 24928 24979 25423 25456 25849 26110 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37252 38086 38197 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 125200 PRESSURE: 376200 138.118 132.411 80.6431 136.159 482.365 51.0702 -38.4373 -138.084 -180.83 GPRESSURE: 376200 256.093 136.385 -23.5385 93.1814 355.116 -5.618 -108.105 -289.48 -148.417 PRESSAVG: 376200 28.1692 35.2016 7.42744 50.7329 -50.7366 -62.5494 -62.4303 -135.541 20.1559 GPRESSAVG: 376200 43.9898 41.6829 -11.5938 50.2381 -62.1483 -51.5175 -52.7453 -147.797 15.6709 ENERGY: 376200 2766.2939 12075.0417 6362.8095 240.8781 -122529.9615 2213.1851 748.9162 0.0000 30892.0930 -67230.7441 300.8226 -67014.9483 -67015.6247 300.2720 146.5510 154.2640 458176.8460 -0.8038 -0.8292 PRESSURE: 376250 135.861 145.257 166.944 157.672 55.9108 657.28 -97.6138 274.586 -117.239 GPRESSURE: 376250 148.008 209.852 174.158 -10.4908 113.035 577.41 -113.332 198.66 -113.952 PRESSAVG: 376250 36.725 105.921 34.3554 114.094 104.954 118.963 -133.19 -142.495 48.371 GPRESSAVG: 376250 30.2396 107.747 41.2221 108.275 111.983 116.396 -147.626 -139.085 53.2242 ENERGY: 376250 2790.0489 12109.2562 6312.3378 253.0653 -122092.7968 1741.4722 739.3928 0.0000 30810.4290 -67336.7946 300.0273 -67118.7152 -67126.0554 301.3741 24.8443 49.0304 457822.7629 63.3498 65.1488 TCL: membrane dimensions at step 125300: {16.3338108564 -15.0308700571} TCL: Waters to push Up: 4435 4453 4630 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5611 5713 5737 5740 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14928 14982 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16215 16227 18952 19126 19132 19189 19390 19636 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28984 30867 30945 32708 34744 36558 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5221 5323 5569 5584 5809 9855 9879 10188 10350 10353 10383 10461 10590 10698 10818 10821 10977 11004 14913 14931 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37693 38086 38197 39331 39643 39715 39829 43387 43858 44932 45253 TCL: Reassign waters to push at step: 125300 PRESSURE: 376300 129.566 186.414 219.965 264.977 302.652 460.485 82.8985 193.327 -257.17 GPRESSURE: 376300 154.42 201.035 99.8533 214.857 274.349 441.72 118.782 127.909 -173.437 PRESSAVG: 376300 -28.3419 14.5911 192.063 85.7349 -99.5495 468.541 -50.9821 134.915 -56.5697 GPRESSAVG: 376300 -25.1847 10.0867 191.847 83.6517 -100.297 466.609 -40.0814 141.874 -61.1199 ENERGY: 376300 2783.4225 11934.0322 6313.7066 258.8411 -122210.1820 1767.5966 732.7151 0.0000 31066.5932 -67353.2746 302.5218 -67141.3123 -67128.8823 300.5882 58.3493 85.1110 457942.3580 -61.4870 -62.2007 PRESSURE: 376350 238.72 -69.7776 214.743 -258.002 87.2508 -41.363 411.293 -208.187 -173.969 GPRESSURE: 376350 328.457 38.3405 265.289 -438.191 90.3832 -28.8609 361.308 -78.8957 -200.684 PRESSAVG: 376350 81.0438 97.7979 119.108 30.1898 -37.1904 349.214 117.821 119.4 -42.7956 GPRESSAVG: 376350 77.7973 95.6095 120.771 30.8485 -33.0622 354.177 114.666 123.691 -42.4615 ENERGY: 376350 2720.7495 11985.5201 6389.0636 248.5416 -122385.5935 1869.0577 763.3507 0.0000 30999.2280 -67410.0824 301.8658 -67195.1222 -67194.3732 300.4210 50.6671 72.7185 457855.0418 0.3526 0.7579 TCL: membrane dimensions at step 125400: {16.2912269183 -15.0278412192} TCL: Waters to push Up: 4435 4474 4564 4594 4630 4834 4840 4882 4888 4900 4915 4999 5020 5218 5281 5284 5329 5611 5713 5737 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10200 10224 10245 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 15054 15120 15132 15225 15324 15633 15882 15990 16029 16053 16110 16215 18952 19126 19132 19390 19636 19711 20071 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 27397 27916 28984 30834 30867 30945 32708 34744 36558 36720 39217 40930 43945 44644 45778 46585 47149 TCL: Waters to push Down: 4444 4468 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5221 5323 5569 5584 5809 9855 9876 9879 10188 10350 10353 10383 10461 10698 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 15909 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 19834 20659 20764 21346 22699 24928 24979 25423 25456 25849 26110 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36778 38086 38197 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 125400 PRESSURE: 376400 390.494 220.102 -41.9712 -5.28699 369.909 446.513 126.853 235.382 392.211 GPRESSURE: 376400 357.096 252.462 -16.6243 -20.3463 483.519 504.448 215.619 178.438 391.941 PRESSAVG: 376400 -57.9699 97.3368 -25.9092 -128.169 52.9113 141.819 122.517 -15.018 32.5426 GPRESSAVG: 376400 -52.3963 97.2646 -22.0529 -129.653 50.0569 151.876 122.593 -15.2339 22.6302 ENERGY: 376400 2761.5324 11987.8399 6309.5926 244.0562 -122247.0145 1835.1465 725.9320 0.0000 30937.3642 -67445.5508 301.2634 -67232.8370 -67223.9248 299.9476 384.2046 410.8522 457083.9978 9.1613 6.7636 PRESSURE: 376450 -114.185 -179.276 -65.1829 -383.36 -51.0087 123.567 87.9369 35.9886 62.4866 GPRESSURE: 376450 -63.2978 -152.039 -182.606 -465.933 -78.8858 103.672 213.884 -89.119 128.273 PRESSAVG: 376450 42.1795 55.6159 0.611415 -124.256 -27.989 173.935 120.202 -5.82689 47.3261 GPRESSAVG: 376450 32.0997 50.5497 1.95758 -129.84 -26.4094 176.639 129.244 -16.2009 51.3848 ENERGY: 376450 2731.5396 11995.2558 6330.8465 256.1454 -122019.9522 1702.1446 727.3119 0.0000 30688.8966 -67587.8120 298.8439 -67369.8725 -67380.4876 299.6269 -34.2357 -4.6368 458032.2521 20.5055 19.0250 TCL: membrane dimensions at step 125500: {16.2823423678 -15.0263509382} TCL: Waters to push Up: 4435 4564 4594 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5800 5827 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10224 10245 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16215 16221 18952 19018 19126 19132 19189 19390 19528 19636 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28984 30867 30945 32708 34744 36558 36720 39217 40930 43945 44644 45778 46585 47149 TCL: Waters to push Down: 4444 4468 4480 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5158 5221 5323 5569 5584 5809 9855 9879 9906 10188 10350 10353 10383 10461 10698 10818 10821 10977 11004 14913 14931 14949 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 16032 16068 16074 16077 16083 18964 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36778 37252 37273 37693 38086 38197 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 125500 PRESSURE: 376500 79.1096 442.198 138.809 481.041 7.98919 480.388 174.406 489.62 122.624 GPRESSURE: 376500 106.395 446.956 217.446 334.136 -35.5986 449.908 223.445 394.237 183.708 PRESSAVG: 376500 34.9862 69.8224 -13.6608 -37.7845 -7.61873 183.827 163.426 184.287 -24.623 GPRESSAVG: 376500 41.4775 74.2083 -8.94159 -36.0239 -10.8778 174.747 163.488 186.029 -30.3024 TIMING: 376500 CPU: 3530.4, 0.0279946/step Wall: 3530.4, 0.0279946/step, 0.975924 hours remaining, 87754 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 376500 2734.9436 12063.5004 6366.1032 252.3889 -122176.0104 1740.2384 735.2505 0.0000 30794.3738 -67489.2116 299.8710 -67274.9127 -67270.8701 300.7918 69.9076 84.8347 458314.0906 0.9148 0.0991 PRESSURE: 376550 70.8074 -100.926 328.516 157.985 -787.417 716.391 133.771 551.423 -741.71 GPRESSURE: 376550 59.5589 -8.46341 334.637 254.88 -676.705 649.389 276.848 538.738 -811.244 PRESSAVG: 376550 99.4154 64.8648 140.977 279.487 -6.20038 302.989 51.2729 221.044 14.4707 GPRESSAVG: 376550 95.8065 62.2533 146.392 285.906 2.73834 304.094 56.8589 224.857 6.5307 ENERGY: 376550 2766.2618 12009.6225 6347.0489 254.4290 -122018.3853 1565.2246 721.0731 0.0000 30868.7880 -67485.9374 300.5956 -67271.1234 -67267.9186 300.7727 -486.1065 -476.1298 458533.8196 35.8952 35.0252 TCL: membrane dimensions at step 125600: {16.2337591552 -15.0231460255} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4882 4888 4900 4915 4999 5020 5218 5281 5284 5422 5611 5713 5800 5827 9852 9858 9882 9918 9990 10047 10050 10062 10110 10140 10161 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 18952 19018 19126 19132 19189 19270 19390 19528 19636 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 27916 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5569 5584 5809 9855 9879 9906 10188 10350 10353 10383 10461 10590 10698 10722 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 16032 16068 16074 16077 16083 18964 19021 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36778 37252 38086 38197 38677 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 125600 PRESSURE: 376600 459.716 14.6224 460.69 -1.88537 68.2934 223.815 186.475 254.963 -536.493 GPRESSURE: 376600 483.968 217.178 452.029 -102.526 87.2746 71.3765 18.0572 301.762 -485.157 PRESSAVG: 376600 26.5862 -10.6436 507.303 81.4165 -16.4786 226.293 188.763 146.654 45.6111 GPRESSAVG: 376600 16.5821 -4.95625 506.522 80.4962 -16.7668 227.649 175.937 147.17 52.0515 ENERGY: 376600 2804.0610 11969.5352 6359.7072 250.0242 -122105.4264 1817.4373 748.3408 0.0000 30734.9520 -67421.3688 299.2924 -67206.4513 -67206.6747 300.3320 -2.8280 28.6953 457119.4308 18.5729 17.2889 PRESSURE: 376650 268.672 73.3412 82.8003 19.707 -282.593 84.2646 -13.548 203.881 66.1327 GPRESSURE: 376650 325.215 -84.146 19.1282 -31.9228 -323.04 28.4847 -110.13 133.352 97.0174 PRESSAVG: 376650 51.8717 33.0684 147.614 2.2788 16.9664 83.2353 -12.916 198.893 -51.7619 GPRESSAVG: 376650 66.3629 22.3781 145.295 5.27737 11.5584 84.5586 -15.131 205.146 -54.762 ENERGY: 376650 2753.9378 12117.2208 6364.5988 261.3118 -122340.0407 2037.9887 729.5885 0.0000 30685.9970 -67389.3973 298.8156 -67172.2269 -67177.0812 299.5421 17.4040 33.0642 456760.1466 5.6920 7.7198 TCL: membrane dimensions at step 125700: {16.2236013669 -15.0433207585} TCL: Waters to push Up: 4435 4630 4834 4840 4888 4900 4915 4999 5020 5056 5218 5281 5284 5611 5713 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10224 10245 10275 10332 10389 10413 10431 10479 10671 11181 14871 14880 14925 15054 15120 15165 15225 15324 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 18952 19018 19126 19132 19135 19189 19270 19390 19528 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 27916 28291 28984 30867 30945 32708 34744 36558 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9879 9906 10188 10350 10353 10371 10383 10455 10698 10722 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16074 16077 16083 19021 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25849 26110 26746 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36778 37687 38086 38197 38677 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 125700 PRESSURE: 376700 -631.748 25.0293 -328.81 -93.6362 54.874 -51.5706 -400.994 -134.573 744.67 GPRESSURE: 376700 -646.676 -29.1239 -195.525 -82.0206 213.815 -73.7036 -395.846 -240.11 692.929 PRESSAVG: 376700 -77.2895 80.3265 -176.254 29.8202 5.11569 23.7583 -261.138 44.1674 -6.86291 GPRESSAVG: 376700 -85.8942 81.1834 -169.492 27.4409 6.96316 29.8548 -264.928 42.0603 -2.9309 ENERGY: 376700 2811.4179 12022.6412 6334.0494 249.2409 -122144.5528 1768.4158 724.5151 0.0000 30898.5775 -67335.6950 300.8857 -67120.3642 -67117.6668 301.5859 55.9321 86.6891 457203.7515 -26.3456 -27.2873 PRESSURE: 376750 -139.414 -36.5825 -32.2837 -177.334 -187.896 85.1991 83.0409 96.3725 -269.816 GPRESSURE: 376750 -188.556 30.2883 -34.6133 -211.674 -25.0789 199.263 -84.4445 3.73754 -244.264 PRESSAVG: 376750 -28.4324 223.632 -222.587 87.9242 -23.4827 -57.8017 -167.632 -155.181 -3.87452 GPRESSAVG: 376750 -26.3317 224.486 -219.642 88.5079 -17.2537 -60.3899 -172.096 -149.803 -5.46511 ENERGY: 376750 2803.1048 11958.0216 6340.2684 247.0498 -122223.3533 1758.9790 735.2929 0.0000 30926.4623 -67454.1745 301.1573 -67237.9550 -67236.9788 300.4517 -199.0418 -152.6329 457562.0469 -18.5966 -16.3502 TCL: membrane dimensions at step 125800: {16.2075638307 -15.0376629114} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5422 5611 5713 5737 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10224 10245 10275 10332 10389 10413 10479 10671 11181 14871 14880 14925 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 18952 19018 19126 19135 19189 19270 19390 19636 20071 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 27916 28984 30834 30867 30945 32708 34744 36558 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4432 4444 4468 4480 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5584 5809 9855 9879 9906 10188 10350 10371 10383 10455 10461 10698 10722 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 15984 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37687 38086 38197 38677 39331 39643 39715 39829 43387 45253 TCL: Reassign waters to push at step: 125800 PRESSURE: 376800 -674.548 367.069 -360.35 266.648 366.834 -122.125 -131.173 3.83942 -22.656 GPRESSURE: 376800 -506.767 183.289 -338.066 122.335 307.733 -112.625 -155.752 87.6881 -68.3232 PRESSAVG: 376800 24.7952 125.821 -216.334 2.30443 17.4382 -21.3495 -2.88032 58.0438 20.3117 GPRESSAVG: 376800 38.5745 140.161 -218.285 -2.20189 10.7761 -25.0375 6.78547 61.622 20.5234 ENERGY: 376800 2808.2364 12106.8182 6357.9149 232.7210 -122201.6441 1533.3596 739.8096 0.0000 30923.3113 -67499.4732 301.1266 -67284.5517 -67282.1745 300.3847 -110.1232 -89.1190 457669.4356 20.8484 23.2913 PRESSURE: 376850 -52.5324 -318.757 -57.3677 81.9458 -323.814 429.888 187.276 522.554 114.085 GPRESSURE: 376850 -22.1941 -219.403 194.679 168.032 -284.277 355.437 122.308 553.999 119.343 PRESSAVG: 376850 9.17423 -150.453 101.206 14.8274 -97.9579 126.094 332.651 222.509 39.45 GPRESSAVG: 376850 2.47778 -157.584 100.269 13.1367 -86.1055 129.566 332.319 225.712 38.7322 ENERGY: 376850 2838.8634 12057.2274 6307.9793 256.4547 -122235.8650 1808.9130 732.2757 0.0000 30780.1771 -67453.9743 299.7328 -67236.9245 -67244.4737 301.2000 -87.4204 -62.3761 457876.0380 -16.4446 -14.9652 TCL: membrane dimensions at step 125900: {16.245679557 -15.0768633672} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5422 5611 5713 5737 5800 5827 9852 9858 9918 9990 10047 10050 10062 10110 10140 10200 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16227 19018 19126 19189 19390 19636 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 27916 28984 30867 30945 32708 34744 36558 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4432 4444 4468 4480 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5569 5584 5809 9855 9879 9906 10188 10350 10353 10371 10383 10461 10590 10698 10722 10818 10821 10977 14913 14931 14949 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 15984 16032 16068 16074 16077 16083 18964 19000 19021 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36778 38086 38197 38677 39331 39643 39715 39829 40126 43387 45253 TCL: Reassign waters to push at step: 125900 PRESSURE: 376900 35.3113 -347.109 349.048 -26.8095 -287.812 235.036 203.195 396.788 -35.0185 GPRESSURE: 376900 -32.5418 -380.401 348.923 -2.07639 -217.927 193.102 126.571 279.335 31.6268 PRESSAVG: 376900 -36.1155 -322.584 -10.2766 65.7736 40.1704 350.813 57.9096 447.554 -17.1427 GPRESSAVG: 376900 -44.5334 -321.972 -12.1935 62.7952 48.65 350.274 52.8108 450.089 -16.955 ENERGY: 376900 2769.5189 12031.1241 6342.9822 261.3308 -122091.0802 1749.7122 741.7935 0.0000 30874.5493 -67320.0691 300.6517 -67104.6780 -67102.8513 300.5026 -95.8399 -72.9473 458483.8334 -4.3626 -4.2795 PRESSURE: 376950 -178.895 -78.898 -56.0429 100.915 96.4511 680.58 -693.582 435.936 67.8674 GPRESSURE: 376950 -109.683 64.7859 29.7492 174.651 79.8494 518.53 -584.169 390.163 95.7069 PRESSAVG: 376950 15.4492 -94.2291 213.401 163.434 17.2345 136.1 -168.911 153.811 2.62019 GPRESSAVG: 376950 19.8672 -88.9285 230.929 170.594 8.07665 130.927 -172.927 152.093 9.43534 ENERGY: 376950 2833.3292 12072.6342 6318.1465 246.1034 -122218.6879 1827.8803 724.1671 0.0000 30839.3510 -67357.0761 300.3090 -67138.3300 -67149.2970 300.7895 -4.8587 21.9576 458557.5806 11.7680 12.4597 TCL: membrane dimensions at step 126000: {16.2569030356 -15.1309422713} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4915 4999 5020 5056 5086 5218 5281 5284 5422 5611 5713 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10200 10224 10245 10332 10389 10413 10431 10479 10575 10671 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16215 16221 19126 19189 19270 19390 19636 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 27916 28291 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5158 5221 5323 5569 5584 5809 9855 9879 9906 9939 10188 10350 10353 10371 10383 10455 10461 10590 10617 10698 10722 10818 10821 10977 14913 14931 14949 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 16032 16068 16074 16077 16083 19000 19021 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19411 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25849 26110 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36778 37252 38086 38197 38677 39331 39643 39715 39829 40126 43387 45253 TCL: Reassign waters to push at step: 126000 WRITING COORDINATES TO DCD FILE AT STEP 377000 WRITING COORDINATES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 377000 -309.792 -40.8215 32.0466 39.2453 -176.069 77.3865 -177.338 -104.497 -617.807 GPRESSURE: 377000 -233.695 -218.704 74.3847 -3.13157 -172.691 138.296 -179.38 -71.0177 -628.02 PRESSAVG: 377000 -7.03622 -88.8631 114.471 37.6188 -59.9467 269.29 -396.802 -15.8273 104.585 GPRESSAVG: 377000 -3.31656 -93.5829 114.059 34.9455 -60.8732 267.597 -378.531 -14.3199 103.96 TIMING: 377000 CPU: 3544.44, 0.0280703/step Wall: 3544.44, 0.0280703/step, 0.974662 hours remaining, 88009 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 377000 2726.0790 11970.7073 6321.5711 248.5398 -122211.4832 1779.0392 714.0354 0.0000 31010.8103 -67440.7011 301.9786 -67225.3139 -67222.9474 300.6248 -367.8890 -344.8020 459177.2655 12.5340 13.2567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 377000 PRESSURE: 377050 -78.6817 178.494 21.224 44.2899 -470.987 -229.541 289.609 -195.489 -551.723 GPRESSURE: 377050 -76.3988 256.321 7.70408 -101.038 -422.054 -212.091 130.208 -180.502 -527.83 PRESSAVG: 377050 60.8718 -43.374 -27.3119 -67.3883 -23.9311 -112.619 8.25425 -246.126 -58.858 GPRESSAVG: 377050 48.2973 -50.2595 -30.762 -70.0528 -20.0586 -101.475 -7.04961 -253.776 -53.6414 ENERGY: 377050 2802.1814 12002.9544 6334.2607 245.8083 -122276.7276 1773.0942 732.4246 0.0000 30823.6012 -67562.4029 300.1556 -67347.6250 -67344.1974 300.8100 -367.1303 -342.0943 458522.2894 -7.3058 -8.4676 TCL: membrane dimensions at step 126100: {16.2926567881 -15.1311191903} TCL: Waters to push Up: 4435 4630 4669 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5422 5611 5713 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16215 16221 16227 18952 19018 19126 19189 19270 19390 19636 19711 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28144 28291 28984 30834 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 5221 5323 5569 5584 5809 9855 9879 9906 9909 9939 10188 10350 10353 10371 10383 10461 10596 10617 10698 10722 10818 10821 14913 14931 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15594 15615 15618 15654 15825 16032 16068 16074 16077 16083 19021 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19411 19678 19744 19771 19834 20659 21346 22462 22699 24979 25423 25456 25849 26110 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36778 37687 38086 38197 38677 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 126100 PRESSURE: 377100 425.652 186.1 -53.1882 112.857 416.239 -272.779 296.873 -4.55589 756.546 GPRESSURE: 377100 499.004 345.229 -111.264 238.557 400.054 -149.363 380.957 10.6811 748.89 PRESSAVG: 377100 -26.2901 104.955 40.7071 -40.4318 8.81245 -293.121 365.838 -97.8701 -53.6494 GPRESSAVG: 377100 -22.3301 110.225 41.8095 -36.3954 5.22653 -287.995 360.603 -86.2494 -56.9814 ENERGY: 377100 2750.0521 11921.1035 6341.0192 256.7715 -122456.9317 2031.2341 732.7465 0.0000 30933.3326 -67490.6722 301.2242 -67276.6351 -67268.3546 299.9607 532.8124 549.3161 458022.7643 -23.7090 -24.6950 PRESSURE: 377150 19.2931 -24.3439 -345.844 482.44 -6.5732 -299.009 -38.4001 230.26 -327.573 GPRESSURE: 377150 85.2496 -106.073 -360.992 348.477 -67.9098 -283.816 -1.52605 202.672 -274.42 PRESSAVG: 377150 117.309 2.51191 -126.837 208.859 -40.569 -275.328 219.118 122.348 -82.6386 GPRESSAVG: 377150 115.407 4.09693 -131.646 217.648 -37.8127 -283.685 229.833 121.569 -84.1288 ENERGY: 377150 2820.0131 11975.2791 6301.5607 249.3839 -122213.3142 1745.1601 734.4064 0.0000 30887.6838 -67499.8271 300.7796 -67283.0446 -67284.6959 300.0292 -104.9509 -85.6935 458236.1054 -1.9661 -2.1782 TCL: membrane dimensions at step 126200: {16.3347334648 -15.1646384231} TCL: Waters to push Up: 4435 4630 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5422 5611 5713 5800 5827 9852 9858 9918 9990 10047 10050 10062 10110 10140 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 14982 15054 15120 15132 15165 15225 15324 15633 15804 15828 15882 15990 16029 16053 16110 16215 16227 18952 19018 19126 19135 19189 19270 19390 19636 19711 20071 20485 20545 20818 21124 22450 23452 23800 25717 25804 25852 25921 26260 27397 27916 28144 28291 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4576 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5221 5323 5404 5569 5584 5809 9855 9879 9906 10188 10350 10353 10371 10383 10455 10461 10596 10698 10818 10821 14913 14931 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16074 16077 16083 19021 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19678 19744 19771 19834 20659 20764 21346 22462 22699 24979 25423 25456 25849 26110 26746 27346 27514 28240 30876 30882 32765 32822 34732 36588 36657 36723 36856 37273 37687 38086 38197 38677 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 126200 PRESSURE: 377200 96.6722 -143.43 -156.158 426.514 101.272 -259.873 -334.652 210.103 -221.462 GPRESSURE: 377200 93.1212 -183.866 -133.055 366.998 137.204 -138.176 -326.966 206.922 -190.273 PRESSAVG: 377200 -13.7171 -123.733 -81.8101 484.718 20.1501 -350.254 -40.6201 203.358 -112.473 GPRESSAVG: 377200 -12.9758 -122.223 -88.1768 467.22 22.5853 -343.062 -49.6687 206.723 -112.056 ENERGY: 377200 2751.2089 12036.7355 6266.9011 235.6789 -122484.0794 1972.7105 709.3437 0.0000 30918.8535 -67592.6472 301.0832 -67376.1680 -67373.7868 300.4527 -7.8394 13.3508 458038.9647 -35.3466 -34.1488 PRESSURE: 377250 -135.648 -189.823 -36.2585 -137.229 47.1089 -136.144 -408.042 -101.185 -203.629 GPRESSURE: 377250 -99.5543 -220.771 -48.9628 -138.834 136.442 -132.987 -462.837 -163.089 -278.114 PRESSAVG: 377250 21.6762 -242.856 -25.0119 101.356 18.8174 -312.334 -345.514 -54.3579 34.4828 GPRESSAVG: 377250 20.8092 -250.436 -20.36 108.46 19.3638 -318.954 -342.097 -60.5206 34.8191 ENERGY: 377250 2797.5104 11954.7460 6314.8952 248.0881 -122324.5370 1957.3277 697.2300 0.0000 30707.0185 -67647.7212 299.0203 -67427.7262 -67438.2790 299.9771 -97.3893 -80.4089 458560.8832 24.9921 24.9973 TCL: membrane dimensions at step 126300: {16.3587351811 -15.1846189311} TCL: Waters to push Up: 4435 4474 4630 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5611 5713 5737 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16110 16221 16227 19018 19126 19189 19270 19390 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 27916 28144 28291 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4432 4444 4468 4537 4576 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 5068 5158 5221 5323 5569 5584 5809 9855 9879 9906 10188 10350 10353 10383 10455 10461 10596 10698 10818 10821 10977 14913 14931 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 16032 16068 16074 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19678 19744 19771 19834 20659 21346 22462 22699 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 37252 38086 38197 38677 39331 39715 39829 43387 43858 TCL: Reassign waters to push at step: 126300 PRESSURE: 377300 619.244 105.321 49.8199 -258.281 -199.73 -43.6781 133.191 -290.608 44.3586 GPRESSURE: 377300 514.979 148.13 247.199 -291.226 -116.674 -4.97052 -81.4836 -312.875 175.698 PRESSAVG: 377300 -67.4077 -0.543302 -44.5311 -173.533 -52.5873 26.6761 -164.85 -119.757 22.7878 GPRESSAVG: 377300 -69.1937 3.66752 -50.202 -168.875 -56.6167 35.6712 -158.819 -110.394 23.9556 ENERGY: 377300 2746.6009 12018.0014 6291.7636 269.0438 -122357.9934 1821.7282 747.8028 0.0000 30743.3448 -67719.7079 299.3741 -67499.7947 -67511.9493 299.4826 154.6240 191.3343 458310.8479 -32.4024 -33.9516 PRESSURE: 377350 -256.553 148.015 -135.388 -132.237 -534.64 310.655 -131.512 42.8543 277.351 GPRESSURE: 377350 -215.619 67.8244 -148.378 -149.203 -450.254 320.114 -120.542 35.5619 225.372 PRESSAVG: 377350 -31.7291 231.878 -124.234 -149.124 51.3784 332.251 -81.5916 100.348 52.172 GPRESSAVG: 377350 -26.3067 231.921 -131.88 -155.283 51.9294 335.544 -86.8986 80.9974 46.0768 ENERGY: 377350 2733.3014 11889.4363 6361.2507 252.9729 -122400.1335 1956.6484 715.7072 0.0000 30774.9254 -67715.8911 299.6816 -67497.6948 -67508.2910 299.5655 -171.2806 -146.8337 458978.7570 23.9405 23.8998 TCL: membrane dimensions at step 126400: {16.3216307446 -15.2155740276} TCL: Waters to push Up: 4435 4630 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5533 5611 5713 5737 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16110 16215 16227 19018 19126 19132 19135 19189 19270 19390 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 27916 28291 28861 28984 30834 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4468 4537 4576 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5569 5584 5809 9855 9879 9906 9939 10188 10350 10383 10455 10461 10590 10698 10818 10821 14913 14931 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15594 15615 15618 15654 15825 16032 16068 16074 16077 16083 19030 19060 19147 19177 19234 19246 19333 19357 19393 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 37687 38086 38197 38677 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 126400 PRESSURE: 377400 -281.968 176.471 368.797 277.468 201.327 283.181 238.123 79.4496 58.1719 GPRESSURE: 377400 -334.07 177.742 297.908 367.752 93.9121 185.495 229.646 184.045 254.263 PRESSAVG: 377400 14.0615 208.565 165.849 159.408 4.35711 257.673 92.6767 63.6546 9.05116 GPRESSAVG: 377400 15.7092 206.926 167.708 162.895 0.681473 260.445 98.9077 74.1157 10.0704 ENERGY: 377400 2828.8087 12037.9983 6334.5809 240.6167 -122287.3030 1673.7647 727.2374 0.0000 30586.0373 -67858.2589 297.8423 -67642.8087 -67641.0978 298.5116 -7.4895 4.7018 458293.2028 9.1566 8.8204 PRESSURE: 377450 437.854 -103.531 208.738 308.431 -242.281 -102.916 282.926 -47.1019 472.282 GPRESSURE: 377450 341.58 -27.5393 199.672 272.349 -2.65586 -172.596 266.786 -23.4367 381.213 PRESSAVG: 377450 -93.1521 -7.11779 158.661 230.822 25.9556 -37.8572 146.902 -95.535 94.5366 GPRESSAVG: 377450 -93.7957 5.61077 163.622 223.771 34.5482 -54.8701 145.677 -95.3571 85.0003 ENERGY: 377450 2783.9771 11975.4429 6328.7831 258.0176 -122648.0889 1922.2365 732.5943 0.0000 30863.4201 -67783.6172 300.5434 -67566.2445 -67575.3581 298.9356 222.6183 240.0457 457235.1851 9.1134 8.5843 TCL: membrane dimensions at step 126500: {16.3426794218 -15.1891654844} TCL: Waters to push Up: 4435 4594 4630 4669 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5611 5713 5740 5800 5827 9852 9858 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 15042 15054 15120 15132 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16110 16215 16227 19018 19126 19132 19270 19390 19711 20071 20485 20545 20818 23452 23800 25717 25804 25852 25921 26260 27397 27916 28291 28861 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4537 4576 4582 4585 4651 4654 4681 4729 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5584 5809 9855 9879 9906 9939 10113 10188 10350 10383 10461 10509 10590 10698 10722 10818 10821 10977 14913 14931 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15594 15615 15654 15825 16032 16068 16074 16077 16083 19030 19060 19147 19177 19234 19246 19276 19357 19393 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 37687 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 126500 PRESSURE: 377500 464.422 -134.44 348.691 285 -325.643 -22.1556 117.73 308.077 304.61 GPRESSURE: 377500 421.915 -35.2124 316.981 296.901 -320.138 -58.6543 112.369 406.311 381.678 PRESSAVG: 377500 21.524 -134.219 88.8666 329.177 67.821 -233.524 39.936 -5.16229 73.1103 GPRESSAVG: 377500 19.2779 -147.678 83.5762 344.765 69.3455 -213.76 45.1913 -8.33724 75.0114 TIMING: 377500 CPU: 3558.42, 0.0279654/step Wall: 3558.42, 0.0279654/step, 0.967138 hours remaining, 87763 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 377500 2757.9089 12017.0525 6338.5555 247.7463 -122299.9478 1719.1514 708.6619 0.0000 30759.8408 -67751.0305 299.5347 -67537.5774 -67532.0164 299.6251 147.7962 161.1514 457193.7796 54.1518 54.5449 PRESSURE: 377550 -577.073 107.517 268.877 240.656 -164.717 -301.066 -133.445 182.593 -217.617 GPRESSURE: 377550 -438.583 76.1166 277.988 134.377 -211.637 -363.706 -127.083 200.522 -229.989 PRESSAVG: 377550 -106.384 -150.246 194.966 138.414 -76.8948 -213.904 -190.954 175.888 17.3717 GPRESSAVG: 377550 -99.1208 -155.335 184.707 133.523 -84.4957 -229.983 -190.95 178.69 18.7068 ENERGY: 377550 2847.1550 12159.7772 6346.4685 259.5023 -122496.0179 1812.4421 729.3892 0.0000 30828.9343 -67512.3493 300.2075 -67290.8549 -67316.8200 299.7978 -319.8024 -293.4032 457617.7476 -55.3025 -54.9699 TCL: membrane dimensions at step 126600: {16.3704050198 -15.200859881} TCL: Waters to push Up: 4435 4630 4669 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5611 5713 5740 5800 5827 5905 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10224 10245 10275 10332 10386 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 15042 15054 15120 15132 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16110 16215 16227 19018 19126 19189 19270 19390 19711 20071 20398 20485 20545 20818 23452 23800 25717 25804 25852 25921 26260 27397 28291 28861 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4537 4576 4582 4585 4651 4654 4681 4702 4729 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5404 5569 5584 5809 9855 9879 9906 9939 10188 10350 10353 10383 10455 10461 10509 10596 10698 10722 10818 10821 14913 14931 14955 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16074 16077 19000 19030 19060 19147 19177 19234 19246 19276 19357 19393 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 36856 38086 38197 39331 39715 39829 43387 43858 TCL: Reassign waters to push at step: 126600 PRESSURE: 377600 -333.099 -90.2549 219.912 -216.645 14.9605 -72.9902 172.463 166.872 42.728 GPRESSURE: 377600 -291.275 91.04 258.174 -190.526 82.4035 -61.4895 3.31382 418.813 -31.3632 PRESSAVG: 377600 57.8927 -96.2153 149.751 -127.351 59.4262 -110.933 -93.6478 250.937 40.2678 GPRESSAVG: 377600 59.5529 -92.1336 156.68 -133.046 55.2527 -110.203 -100.729 240.423 38.2492 ENERGY: 377600 2778.0767 11894.0273 6367.1991 250.0838 -122188.8256 1847.0955 709.0657 0.0000 30827.2474 -67516.0302 300.1911 -67299.9676 -67299.3981 300.1239 -91.8034 -80.0783 457334.1924 52.5289 51.0183 PRESSURE: 377650 235.51 362.831 12.9335 213.846 -194.833 146.151 117.186 -19.803 101.08 GPRESSURE: 377650 199.417 341.497 -16.8968 261.432 -158.031 152.59 62.8201 35.4431 188.323 PRESSAVG: 377650 -39.9782 219.308 184.734 77.4749 30.2241 57.4334 270.793 75.3973 64.4489 GPRESSAVG: 377650 -50.1049 219.153 186.963 80.3644 43.4579 60.4759 270.275 85.548 63.0993 ENERGY: 377650 2776.9702 12082.2483 6389.1175 263.1992 -122290.5277 1852.7036 731.6766 0.0000 30574.7698 -67619.8425 297.7325 -67399.9323 -67415.2147 299.9661 47.2526 76.5699 457219.5017 18.2316 18.8174 TCL: membrane dimensions at step 126700: {16.3663478517 -15.2137845405} TCL: Waters to push Up: 4435 4630 4669 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5422 5611 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10224 10245 10275 10332 10386 10389 10413 10431 10479 10575 10671 10719 11181 14871 14880 14925 14928 15054 15120 15132 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16110 16215 16221 16227 18952 19018 19126 19132 19135 19270 19390 19711 20071 20398 20485 20545 20818 22450 23452 23800 25717 25804 25852 27397 27916 28291 28984 30834 30867 30945 32708 34744 36558 36642 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4444 4468 4537 4576 4582 4585 4651 4654 4681 4729 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5404 5569 5809 9855 9879 9906 10188 10350 10371 10383 10461 10509 10590 10698 10722 10818 10821 14913 14931 14955 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15594 15615 15618 15654 15825 16032 16068 16074 16077 19000 19030 19060 19147 19177 19195 19246 19276 19333 19357 19393 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34732 36588 36657 36723 37252 37687 38086 38197 39331 39715 39829 43387 43858 TCL: Reassign waters to push at step: 126700 PRESSURE: 377700 96.2138 -89.2967 -39.349 -172.581 -211.067 151.932 -135.955 -127.136 140.801 GPRESSURE: 377700 124.73 -101 -82.8785 -179.326 -114.93 177.508 -114.168 -227.354 108.512 PRESSAVG: 377700 48.317 134.905 48.4337 32.4142 57.3218 263.697 50.6909 38.7446 -42.229 GPRESSAVG: 377700 45.732 130.743 31.6327 30.9642 44.3037 265.066 59.7732 37.9481 -34.1196 ENERGY: 377700 2846.6557 12069.8017 6306.7526 251.2068 -122304.5460 1837.7910 719.8403 0.0000 30692.8966 -67579.6012 298.8828 -67364.7209 -67365.4938 299.7544 8.6495 39.4375 456794.0750 21.1366 18.6387 PRESSURE: 377750 14.4697 -16.2041 25.9335 44.5369 100.53 -258.125 -292.95 -257.137 384.721 GPRESSURE: 377750 120.455 -27.5342 95.8493 141.04 196.172 -239.684 -174.31 -316.897 225.164 PRESSAVG: 377750 2.42843 105.441 270.728 63.8372 -21.6258 57.0769 48.6171 -145.622 17.2227 GPRESSAVG: 377750 -0.65566 117.694 284.529 55.6146 -11.2143 60.2767 36.6666 -153.987 5.91435 ENERGY: 377750 2859.5068 11975.2755 6328.1107 263.2111 -122361.1285 1952.7820 718.8865 0.0000 30846.5371 -67416.8189 300.3790 -67199.3705 -67211.6283 300.0452 166.5735 180.5970 456893.4390 -0.6582 -1.9852 TCL: membrane dimensions at step 126800: {16.3150433004 -15.2131755461} TCL: Waters to push Up: 4435 4594 4630 4669 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5422 5611 5737 5740 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10224 10245 10332 10386 10389 10413 10479 10575 10671 10719 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16086 16110 16215 16221 16227 18952 19018 19126 19132 19135 19390 19711 20071 20398 20485 20545 20818 21124 23452 23800 25717 25804 25852 27397 27916 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 41104 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4432 4444 4468 4537 4576 4582 4585 4651 4654 4681 4729 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5809 9855 9879 9906 9939 10188 10350 10371 10383 10455 10461 10590 10596 10698 10722 10818 10821 10977 14913 14931 14955 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15711 15825 16032 16068 16074 16077 19030 19060 19147 19177 19234 19246 19276 19333 19357 19393 19411 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34732 36588 36657 36723 36856 37252 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 126800 PRESSURE: 377800 -394.043 328.691 381.673 290.787 -475.095 -37.1272 -0.701721 -49.3827 -352.04 GPRESSURE: 377800 -502.996 296.512 343.722 219.732 -472.356 -20.2936 -83.1443 78.6395 -158.203 PRESSAVG: 377800 14.624 86.6516 -27.9048 138.959 3.30576 -57.1128 -366.514 -54.3831 66.1317 GPRESSAVG: 377800 4.80239 76.2541 -34.1323 139.201 4.13021 -51.5851 -351.178 -54.8048 83.8882 ENERGY: 377800 2797.5348 11973.5084 6356.0462 260.0029 -122312.0200 1861.6171 721.9138 0.0000 30886.5982 -67454.7986 300.7691 -67243.6564 -67228.2141 300.2879 -407.0592 -377.8517 457150.2042 28.0205 30.9403 PRESSURE: 377850 17.2259 -232.918 114.733 -330.806 -166.137 15.4349 -75.9946 149.386 -208.19 GPRESSURE: 377850 113.468 -184.592 167.011 -386.652 -261.033 -81.249 -79.8589 69.5923 -105.657 PRESSAVG: 377850 -17.6505 166.499 162.06 84.9807 -86.2172 -109.189 -135.577 -21.5201 -39.2995 GPRESSAVG: 377850 -15.22 163.5 159.992 90.6067 -86.1611 -111.323 -137.87 -26.9064 -42.2218 ENERGY: 377850 2736.6919 12253.2753 6386.4525 263.0655 -122381.5117 1978.4278 745.9831 0.0000 30745.1229 -67272.4926 299.3914 -67057.0342 -67059.9878 300.4036 -119.0337 -84.4072 456816.8699 -47.7224 -47.8676 TCL: membrane dimensions at step 126900: {16.2666179098 -15.2149810981} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4915 4999 5020 5281 5284 5329 5422 5611 5737 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15345 15633 15882 15990 16029 16053 16110 16215 16221 16227 18952 19018 19126 19135 19189 19270 19390 19711 20071 20398 20485 20545 20818 23452 23800 25717 25804 25852 27397 27916 28291 28984 30834 30867 30945 32708 34744 36558 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4432 4444 4468 4537 4576 4582 4585 4624 4651 4654 4681 4702 4729 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5569 5809 9855 9879 9906 10113 10188 10350 10353 10383 10455 10461 10596 10617 10698 10722 10818 10821 10977 14913 14931 14955 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16077 19030 19060 19147 19177 19234 19246 19333 19357 19393 19411 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32807 32822 32855 34732 36588 36657 36723 37252 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 126900 PRESSURE: 377900 -195.599 -24.8802 84.3593 152.484 719.092 -167.133 54.817 188.684 -59.1525 GPRESSURE: 377900 -135.181 -22.4962 244.702 296.11 714.703 -197.438 69.6924 99.4247 -86.6741 PRESSAVG: 377900 11.5228 -86.2915 22.8753 -128.036 10.5123 -198.098 -76.6162 81.5085 62.7474 GPRESSAVG: 377900 14.31 -81.5259 29.0418 -124.748 4.98624 -200.593 -79.8957 83.3359 60.6052 ENERGY: 377900 2717.6426 12013.7119 6379.2302 255.4459 -121987.9950 1598.0900 731.9128 0.0000 30990.6920 -67301.2696 301.7827 -67087.6940 -67078.2575 301.5029 154.7802 164.2825 457562.5793 28.2608 26.6338 PRESSURE: 377950 295.571 90.9358 135.446 257.625 -307.901 -434.154 108.018 -238.006 -97.4435 GPRESSURE: 377950 179.518 151.775 134.792 202.921 -255.158 -347.658 -17.6418 -186.423 19.4812 PRESSAVG: 377950 -15.8582 -157.935 26.7073 91.6012 75.4958 -324.758 39.4789 -42.9392 -124.801 GPRESSAVG: 377950 -23.3962 -149.55 31.4326 80.6897 78.704 -330.45 35.2322 -34.0857 -124.303 ENERGY: 377950 2804.3218 12041.8471 6356.1204 254.8740 -122146.5710 1857.7891 690.0006 0.0000 30752.8005 -67388.8174 299.4662 -67171.3116 -67179.3555 300.7548 -36.5910 -18.7194 457830.1687 -21.7210 -22.9983 TCL: membrane dimensions at step 127000: {16.3373402672 -15.2205668869} TCL: Waters to push Up: 4435 4474 4594 4630 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5611 5740 5800 5827 5836 5968 9852 9858 9918 9990 10047 10050 10062 10110 10140 10224 10245 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15345 15633 15882 15990 16029 16053 16110 16221 16227 18952 19018 19126 19135 19300 19390 19711 20071 20398 20485 20545 20818 21124 23452 23800 25717 25804 25852 26260 27397 27916 28291 28984 30867 30945 32708 34744 36558 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4432 4444 4468 4480 4537 4576 4582 4585 4624 4651 4654 4681 4702 4729 4741 4771 4777 4855 4939 4966 4996 5221 5323 5569 5809 9855 9879 9906 10188 10350 10353 10383 10455 10461 10509 10590 10617 10698 10722 10818 10821 10977 14913 14931 14955 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 16032 16068 16074 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19357 19393 19678 19717 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37252 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 127000 WRITING COORDINATES TO DCD FILE AT STEP 378000 WRITING COORDINATES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 378000 -204.172 82.791 -41.0675 45.1608 686.979 -301.307 80.5667 -455.602 404.564 GPRESSURE: 378000 -99.7658 52.4008 -26.1112 30.1291 609.569 -379.268 190.925 -460.867 432.396 PRESSAVG: 378000 -69.8601 94.942 11.6772 135.161 63.0682 -222.792 1.85227 -222.829 44.7388 GPRESSAVG: 378000 -60.8998 90.606 12.5023 137.326 58.2541 -216.412 -0.773715 -236.097 42.2418 TIMING: 378000 CPU: 3572.45, 0.0280639/step Wall: 3572.45, 0.0280639/step, 0.966645 hours remaining, 88020 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 378000 2794.7355 11997.9204 6349.6230 262.6413 -122573.4786 2076.4458 725.4562 0.0000 31031.7452 -67334.9113 302.1825 -67123.3038 -67110.5765 299.7474 295.7905 314.0664 458200.7645 12.6490 13.1987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 378000 PRESSURE: 378050 210.433 197.22 142.232 254.671 -114.434 386.186 448.666 -182.305 -382.42 GPRESSURE: 378050 250.529 92.1221 127.329 278.383 -103.029 311.512 391.227 -127.837 -341.002 PRESSAVG: 378050 71.5542 40.7088 -92.4751 46.8818 17.1664 128.572 156.75 -272.785 -0.77905 GPRESSAVG: 378050 72.1873 45.867 -84.4112 51.9712 15.837 111.71 166.098 -272.699 1.37588 ENERGY: 378050 2740.6793 11995.9675 6339.1489 258.8110 -122112.7766 1694.2943 714.8003 0.0000 30875.1899 -67493.8854 300.6580 -67279.0343 -67275.1793 300.8292 -95.4737 -64.5005 458490.9942 29.3138 29.8001 TCL: membrane dimensions at step 127100: {16.3350662163 -15.2032276635} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5611 5740 5800 5827 5836 5905 5968 9852 9918 9990 10047 10050 10062 10110 10140 10224 10245 10332 10386 10389 10413 10479 10575 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16110 16215 16221 16227 18952 19018 19126 19132 19135 19189 19270 19300 19390 19711 20071 20485 20545 20818 23452 23800 25804 25852 25921 26260 27397 27916 28291 28984 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4444 4537 4576 4582 4585 4624 4651 4654 4681 4702 4729 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5809 9855 9879 9906 10188 10350 10353 10383 10455 10461 10590 10596 10698 10722 10818 10821 10977 14913 14931 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16077 19030 19060 19147 19177 19246 19333 19357 19393 19678 19744 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 40126 43387 43858 TCL: Reassign waters to push at step: 127100 PRESSURE: 378100 -3.80734 69.3609 207.396 163.17 369.912 242.927 210.682 -277.031 398.188 GPRESSURE: 378100 53.9016 -46.8627 217.591 254.869 505.133 328.578 234.599 -242.982 295.303 PRESSAVG: 378100 79.3044 17.3999 122.68 120.808 -49.7781 420.709 311.285 -175.357 -29.3794 GPRESSAVG: 378100 70.9218 13.6286 114.333 128.629 -44.133 429.917 304.066 -169.435 -26.7971 ENERGY: 378100 2714.6731 12118.3017 6422.4082 255.4275 -122583.1659 2076.9368 741.0392 0.0000 30839.2342 -67415.1451 300.3078 -67196.7407 -67207.2253 300.2677 254.7641 284.7792 458299.6248 0.0490 -0.0028 PRESSURE: 378150 514.342 177.62 -114.473 347.19 -95.0507 -82.6736 -396.08 208.017 174.77 GPRESSURE: 378150 580.605 265.112 2.32792 284.428 -112.296 -254.926 -268.2 161.652 145.263 PRESSAVG: 378150 48.9144 13.7821 165.323 134.044 -56.822 227.548 -22.2122 124.911 -11.5515 GPRESSAVG: 378150 46.6843 16.1804 157.533 129.985 -60.9754 236.368 -12.7749 121.578 -4.98316 ENERGY: 378150 2804.8993 12061.4955 6335.5575 244.3691 -122385.0780 2034.0003 728.0978 0.0000 30767.1195 -67409.5392 299.6056 -67192.0965 -67197.7679 300.1754 198.0204 204.5240 457834.7681 -6.4864 -6.4247 TCL: membrane dimensions at step 127200: {16.3527120279 -15.1933544312} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5329 5611 5740 5800 5827 5968 9852 9918 9990 10047 10050 10062 10140 10224 10236 10245 10332 10386 10389 10413 10479 10575 10671 10719 11181 14871 14880 14925 14928 15042 15054 15120 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16110 16221 16227 18952 19018 19126 19135 19189 19270 19390 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 27916 28144 28291 28984 30867 30945 32708 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4444 4468 4537 4576 4582 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4939 4966 4996 5113 5158 5221 5323 5404 5569 5584 5809 9855 9879 9906 10188 10350 10353 10371 10383 10455 10461 10590 10596 10698 10722 10818 10821 10977 14913 14931 14955 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 15909 16032 16068 16077 19030 19060 19147 19177 19246 19333 19357 19393 19678 19744 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 127200 PRESSURE: 378200 -93.5949 3.14021 78.1068 -122.838 159.454 -901.165 -310.377 -172.931 -37.1212 GPRESSURE: 378200 -36.2099 44.5874 59.7845 -122.098 194.281 -802.845 -433.875 -134.233 -72.5947 PRESSAVG: 378200 76.3728 34.0204 49.8581 24.349 35.9509 -372.638 -273.005 246.789 28.4221 GPRESSAVG: 378200 80.0141 40.631 59.9992 15.8254 43.5933 -376.681 -272.341 258.647 22.4638 ENERGY: 378200 2800.2750 11973.0967 6354.4721 268.2797 -122180.8944 1841.4388 742.2050 0.0000 30799.2830 -67401.8440 299.9188 -67189.2611 -67176.9012 300.3046 9.5792 28.4921 458224.5081 46.9153 48.6904 PRESSURE: 378250 202.278 358.338 105.85 423.224 306.446 -714.485 -154.541 -326.151 343.796 GPRESSURE: 378250 195.342 399.222 73.0168 197.222 221.119 -698.239 -111.121 -343.153 450.638 PRESSAVG: 378250 -41.3066 79.9823 174.705 50.3391 61.8087 -497.015 -164.298 160.592 54.1977 GPRESSAVG: 378250 -42.0103 77.3142 182.299 49.2203 59.777 -506.038 -176.62 148.198 60.6292 ENERGY: 378250 2767.5001 12130.2421 6305.8144 265.8414 -122366.3301 1978.6577 716.3671 0.0000 31014.4416 -67187.4657 302.0140 -66969.7125 -66980.0034 301.2228 284.1733 289.0327 457967.7398 24.8999 26.1319 TCL: membrane dimensions at step 127300: {16.3251203314 -15.1826536574} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5329 5611 5740 5800 5827 5905 5968 9852 9858 9918 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 15042 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16110 16221 19018 19126 19132 19189 19270 19390 20071 20485 20545 20818 23452 23800 25804 25852 26260 27397 27916 28291 28984 30867 30945 32708 34717 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 TCL: Waters to push Down: 4429 4444 4468 4537 4582 4585 4624 4651 4654 4681 4729 4741 4771 4777 4855 4939 4966 4996 5158 5221 5323 5569 5809 9855 9879 9906 10188 10350 10353 10371 10383 10461 10509 10590 10596 10698 10722 10818 10821 10977 14913 14931 14955 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16077 19030 19060 19147 19177 19246 19276 19357 19393 19678 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36856 37273 38086 38197 39331 39715 39829 43387 43858 TCL: Reassign waters to push at step: 127300 PRESSURE: 378300 333.462 -245.429 -292.404 68.5605 -552.15 -147.304 -215.843 -251.448 -228.355 GPRESSURE: 378300 338.917 -328.899 -244.299 236.312 -358.042 -96.297 -91.6367 -147.403 -367.559 PRESSAVG: 378300 -13.768 -145.899 3.22506 48.1249 27.1194 -446.221 -66.4362 -368.195 82.6421 GPRESSAVG: 378300 -12.9997 -136.404 -1.69877 48.5494 33.0597 -437.89 -56.7425 -354.787 81.2278 ENERGY: 378300 2788.6318 11977.2548 6400.0238 266.1222 -122157.1866 1665.8180 750.5246 0.0000 31035.9256 -67272.8859 302.2232 -67056.7405 -67055.8743 301.4929 -149.0142 -128.8945 458811.7972 31.9978 33.7626 PRESSURE: 378350 443.296 -348.756 26.6681 14.4215 -114.704 218.53 374.345 -6.5029 360.203 GPRESSURE: 378350 474.796 -392.631 -112.106 60.8211 -176.792 125.428 337.334 -101.5 458.699 PRESSAVG: 378350 102.863 -149.668 -110.719 192.898 -66.7556 -13.0276 118.817 -191.286 2.44076 GPRESSAVG: 378350 96.2251 -147.436 -107.09 195.686 -58.5777 -10.3393 118.17 -202.493 2.01012 ENERGY: 378350 2791.7092 12112.6366 6370.5618 250.7595 -122220.3113 1798.5936 737.6563 0.0000 30862.2872 -67296.1070 300.5323 -67079.6891 -67080.2736 300.9194 229.5980 252.2343 458460.9076 12.8493 13.2192 TCL: membrane dimensions at step 127400: {16.3441344495 -15.1842546974} TCL: Waters to push Up: 4435 4594 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5611 5737 5740 5800 5827 5905 5968 9852 9858 9918 9990 10047 10050 10062 10140 10161 10224 10236 10245 10275 10332 10386 10389 10413 10479 10575 10671 11181 14871 14880 14925 14928 15042 15054 15120 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16086 16110 16221 16227 19018 19126 19132 19135 19189 19270 19300 19390 19711 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28291 28984 30834 30867 30945 32708 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4444 4468 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5158 5221 5323 5569 5809 9855 9879 9906 10188 10350 10353 10383 10455 10461 10509 10590 10596 10617 10698 10722 10818 10821 10977 14913 14931 14955 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16077 18964 19030 19060 19147 19177 19234 19246 19276 19333 19357 19393 19678 19717 19744 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 27514 28240 30876 30882 32765 32822 34726 34732 36588 36657 37273 38086 38197 39331 39715 39829 40126 43387 43858 TCL: Reassign waters to push at step: 127400 PRESSURE: 378400 -435.398 -151.733 69.2608 124 -368.671 -141.465 64.1149 -182.122 -136.815 GPRESSURE: 378400 -483.356 -205.33 66.5327 310.626 -357.908 -126.863 36.484 -129.229 4.77933 PRESSAVG: 378400 -52.8222 -90.1573 -81.4629 205.142 -4.8949 60.7086 141.005 -106.557 -22.4859 GPRESSAVG: 378400 -53.6967 -91.9943 -81.2079 201.658 -14.8739 66.9342 133.453 -96.7092 -5.86095 ENERGY: 378400 2824.3371 12140.5737 6346.1101 244.8982 -122290.5030 1852.4483 749.6316 0.0000 30775.9540 -67356.5501 299.6916 -67140.6755 -67140.8396 300.6703 -313.6278 -278.8282 459061.4549 -26.7343 -24.8105 PRESSURE: 378450 -431.654 190.645 649.244 338.53 -10.8588 -527.351 302.807 -228.72 -241.259 GPRESSURE: 378450 -290.485 237.935 715.352 361.135 30.6465 -551.19 234.452 -197.331 -316.874 PRESSAVG: 378450 26.0062 8.84691 295.85 207.994 -2.80791 -254.301 73.4722 -50.822 48.227 GPRESSAVG: 378450 33.7433 4.77308 280.147 211.903 2.72795 -254.162 89.2267 -48.3773 40.9136 ENERGY: 378450 2696.1804 11880.7908 6349.0013 236.3603 -122207.2564 1831.0014 716.9127 0.0000 31097.4003 -67399.6093 302.8218 -67190.5153 -67163.1950 300.4431 -227.9239 -192.2374 459116.7692 23.8084 25.7949 TCL: membrane dimensions at step 127500: {16.3429195489 -15.2175877527} TCL: Waters to push Up: 4435 4474 4594 4633 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5329 5611 5740 5800 5827 5968 9852 9858 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10479 10575 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16110 16221 16227 19018 19126 19135 19270 19300 19390 19711 20071 20485 20545 20818 22450 23452 23800 25717 25804 25852 25921 26260 27397 27916 28144 28291 28984 30867 30945 32708 36642 36720 39217 40930 43945 44644 45778 46585 47077 TCL: Waters to push Down: 4429 4444 4468 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5158 5221 5323 5404 5569 5584 5809 9855 9879 9906 10188 10350 10353 10383 10461 10509 10596 10698 10722 10818 10821 10977 14913 14931 14955 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 16032 16068 16077 16083 18964 19030 19060 19147 19177 19246 19276 19333 19357 19393 19678 19744 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37252 38086 38197 39331 39643 39715 39829 40126 43387 43858 TCL: Reassign waters to push at step: 127500 PRESSURE: 378500 -196.317 -38.341 281.099 -173.39 45.9231 -3.05884 -15.9619 242.459 -30.0901 GPRESSURE: 378500 -120.356 1.68655 315.898 -153.074 154.231 -123.479 -59.1516 207.344 -83.9721 PRESSAVG: 378500 74.3594 70.2421 198.647 91.8728 25.2514 -249.295 -193.006 56.3099 -120.925 GPRESSAVG: 378500 79.8735 67.8103 202.616 91.4975 25.8985 -253.227 -201.517 56.5584 -122.288 TIMING: 378500 CPU: 3586.5, 0.0281061/step Wall: 3586.5, 0.0281061/step, 0.964195 hours remaining, 87819 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 378500 2750.5366 12112.7904 6376.8077 262.8313 -122251.6129 1916.0713 741.4212 0.0000 30810.1098 -67281.0445 300.0242 -67061.9883 -67079.1685 300.6176 -60.1615 -16.6988 459296.9969 -7.1048 -5.5055 PRESSURE: 378550 -617.209 -196.323 -173.738 -203.352 476.775 358.326 -63.3118 267.885 -332.813 GPRESSURE: 378550 -609.05 -301.862 -147.986 -154.747 445.228 376.656 -68.4007 211.943 -250.535 PRESSAVG: 378550 43.7907 -156.113 -116.93 -234.885 -2.62049 -1.96528 -209.839 81.7851 2.23385 GPRESSAVG: 378550 41.028 -151.788 -122.304 -236.631 -0.845636 -9.72266 -215.488 78.645 5.06033 ENERGY: 378550 2724.1689 11993.6851 6384.5271 251.5971 -122148.4487 1883.0154 769.4274 0.0000 30814.6039 -67327.4238 300.0680 -67113.5596 -67108.3948 300.6659 -157.7491 -138.1191 459896.3724 14.4680 15.0809 TCL: membrane dimensions at step 127600: {16.3519447126 -15.2181685983} TCL: Waters to push Up: 4435 4474 4594 4630 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5329 5422 5611 5740 5800 5827 5905 5968 9852 9858 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16221 16227 19018 19126 19189 19300 19390 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28144 28984 30834 30867 30945 32708 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5158 5221 5323 5404 5584 5809 9855 9879 9906 9939 10188 10350 10353 10383 10461 10509 10596 10698 10722 10818 10821 10977 14913 14931 14955 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16077 16083 18964 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19678 19744 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30792 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37252 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 127600 PRESSURE: 378600 191.534 -348.322 -12.794 -470.122 -18.8498 150.206 369.242 -100.032 165.746 GPRESSURE: 378600 253.223 -417.99 -75.6665 -421.178 25.6036 199.678 441.557 -35.6779 102.408 PRESSAVG: 378600 -59.6981 -166.753 3.04069 -259.034 21.9708 251.749 225.015 91.6732 4.18044 GPRESSAVG: 378600 -57.4561 -179.017 1.24786 -262.573 23.8065 258.052 228.49 94.3091 4.46676 ENERGY: 378600 2761.8297 12184.7848 6409.1219 258.4683 -121923.5507 1561.7952 718.9940 0.0000 30764.9330 -67263.6239 299.5843 -67046.9334 -67051.1617 300.3468 112.8103 127.0782 459946.4480 -11.1823 -9.7276 PRESSURE: 378650 -675.534 -38.6196 -133.177 -212.67 -200.606 99.0931 538.56 -277.07 65.0263 GPRESSURE: 378650 -702.449 59.7776 -268.052 -162.119 -215.281 71.5548 490.337 -311.425 156.082 PRESSAVG: 378650 -29.7253 4.02654 -265.116 -183.678 -93.6094 68.9883 310.137 -287.698 83.0361 GPRESSAVG: 378650 -26.7316 4.23411 -257.735 -183.806 -91.2923 58.7517 290.462 -286.811 81.7353 ENERGY: 378650 2788.3752 12089.0332 6378.6018 265.1661 -122005.0623 1762.5921 725.7493 0.0000 30702.7508 -67292.7938 298.9788 -67076.1446 -67083.9488 299.6735 -270.3713 -253.8826 459956.8834 -13.4329 -12.0962 TCL: membrane dimensions at step 127700: {16.3696963571 -15.1744569308} TCL: Waters to push Up: 4435 4474 4594 4630 4834 4840 4888 4900 4915 4999 5020 5218 5281 5284 5329 5422 5470 5611 5740 5800 5827 5836 5968 9852 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 15030 15054 15120 15225 15324 15345 15633 15804 15882 15990 16029 16053 16110 16221 16227 19126 19132 19189 19300 19390 19711 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28984 30867 30945 32708 36558 36642 36720 39217 40930 43945 44644 45778 46585 47149 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5158 5221 5323 5404 5809 9855 9906 9939 10188 10350 10353 10371 10383 10461 10590 10617 10698 10722 10818 10821 10977 14913 14931 14955 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16077 16083 19000 19030 19060 19147 19177 19234 19246 19276 19333 19357 19393 19678 19744 19834 19933 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 30885 32765 32822 34726 34732 36588 36657 36723 38086 38197 39331 39715 39829 40126 43387 43429 43858 45253 TCL: Reassign waters to push at step: 127700 PRESSURE: 378700 186.942 263.619 107.091 72.9974 -382.731 -433.414 206.588 -523.833 274.318 GPRESSURE: 378700 234.982 110.704 38.8916 166 -327.452 -544.887 326.746 -382.258 240.723 PRESSAVG: 378700 -32.3197 177.207 -239.594 -31.6084 -58.9628 -26.2979 262.997 -264.026 18.7491 GPRESSAVG: 378700 -40.4324 186.978 -239.225 -34.3798 -61.411 -26.6114 277.88 -256.103 25.8 ENERGY: 378700 2746.8656 11947.9968 6395.2883 233.6973 -121738.0886 1731.1869 728.8880 0.0000 30727.0905 -67227.0751 299.2158 -67012.0823 -67009.4390 299.2817 26.1764 49.4178 459591.7337 -24.1778 -25.3478 PRESSURE: 378750 -385.409 84.1643 496.53 -22.2378 -398.23 -49.8855 98.3687 85.4464 56.3154 GPRESSURE: 378750 -342.676 -15.2741 469.526 -88.6159 -355.597 64.826 -53.674 66.1394 21.6844 PRESSAVG: 378750 -33.1772 190.175 205.77 2.13386 16.7975 -97.1994 -13.9542 -78.0216 -58.8751 GPRESSAVG: 378750 -27.8223 187.995 198.355 2.94922 15.4979 -102.344 -15.3611 -80.3399 -66.2513 ENERGY: 378750 2726.5435 11949.1668 6429.8588 245.0952 -122170.1418 1753.8219 757.4436 0.0000 31005.3160 -67302.8960 301.9251 -67088.9700 -67083.5044 299.8539 -242.4413 -225.5298 459083.5016 -25.0849 -26.1919 TCL: membrane dimensions at step 127800: {16.3272290391 -15.0958054728} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5422 5470 5611 5740 5800 5827 5905 5968 9852 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 15030 15054 15120 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16110 16221 18952 19018 19126 19132 19135 19270 19300 19390 19711 20071 20485 20545 20818 21124 23452 23800 25477 25804 25852 26260 27397 27916 27976 28984 30834 30867 30945 32708 34717 34744 36642 36720 39217 40930 43945 44644 45778 46585 47149 TCL: Waters to push Down: 4429 4444 4468 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5809 9855 9879 9906 9939 10188 10350 10353 10371 10383 10461 10590 10617 10698 10722 10818 10821 10977 14913 14931 14949 14955 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16077 16083 19000 19030 19060 19147 19177 19234 19246 19276 19333 19357 19393 19678 19744 19834 20659 20764 21346 22462 22699 24403 24979 25423 25456 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 127800 PRESSURE: 378800 -91.0948 53.1688 234.017 111.564 -539.372 -297.176 25.9403 44.5169 403.224 GPRESSURE: 378800 -64.2181 71.5772 224.242 203.814 -553.621 -325.398 -133.356 181.001 441.69 PRESSAVG: 378800 14.7825 -37.8299 170.081 -76.8664 -15.1308 -126.413 -182.101 118.69 51.4832 GPRESSAVG: 378800 14.3517 -31.5069 174.977 -77.8603 -8.14041 -115.806 -185.268 115.404 50.6963 ENERGY: 378800 2814.5596 12014.5968 6355.2758 235.0599 -122271.9763 1875.2531 738.3226 0.0000 30896.5674 -67342.3411 300.8661 -67123.7502 -67134.5742 300.5857 -75.7478 -58.7162 458900.7809 17.0449 18.9692 PRESSURE: 378850 558.014 -99.3806 -303.468 60.581 311.925 -367.846 -146.026 -111.478 741.264 GPRESSURE: 378850 657.827 -117.525 -313.441 39.0333 265.561 -358.985 -43.5277 -286.342 731.296 PRESSAVG: 378850 49.9045 -39.1932 86.2181 71.6046 98.7129 -198.835 128.662 151.895 -28.9268 GPRESSAVG: 378850 49.6592 -49.6826 90.6567 77.8087 90.5257 -204.672 131.239 147.053 -23.414 ENERGY: 378850 2772.2743 12155.9632 6299.7897 235.8084 -122347.9123 1905.6552 739.7222 0.0000 30838.6303 -67400.0690 300.3020 -67187.4289 -67172.7170 301.0862 537.0675 551.5614 458359.8334 39.8969 38.9236 TCL: membrane dimensions at step 127900: {16.3196432421 -15.0479076906} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5422 5470 5611 5800 5827 5905 5968 9852 9918 9990 10047 10050 10062 10140 10200 10224 10245 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 15030 15042 15054 15120 15165 15225 15324 15345 15633 15804 15882 15990 16029 16053 16086 16110 16221 19018 19126 19132 19270 19300 19390 20485 20545 20818 23452 23800 25804 25852 26260 27397 27916 27976 28144 28984 30867 30945 32708 34744 36720 39217 40930 43945 44644 45778 46585 47149 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5809 9855 9879 9906 10188 10350 10353 10371 10383 10461 10590 10617 10698 10722 10818 10821 10977 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15825 16032 16068 16077 19000 19030 19060 19147 19177 19234 19246 19276 19333 19357 19393 19468 19678 19744 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 36856 38086 38197 39331 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 127900 PRESSURE: 378900 48.1075 -41.3001 -256.678 89.2859 32.519 56.0711 214.434 -161.859 -423.976 GPRESSURE: 378900 -13.4501 -38.8306 -245.465 38.9408 134.488 159.98 142.214 -113.058 -330.962 PRESSAVG: 378900 -10.2447 -23.6501 -95.3612 88.7276 -41.5648 11.9203 171.127 45.7536 -36.7166 GPRESSAVG: 378900 -20.0104 -29.0708 -104.365 86.1078 -31.0624 14.9166 174.401 50.3026 -30.037 ENERGY: 378900 2735.0751 12050.7766 6358.6103 248.9137 -122281.3008 1936.2776 734.9910 0.0000 30905.8640 -67310.7925 300.9567 -67095.3803 -67094.5466 300.8459 -114.4498 -69.9746 458132.9769 -29.5087 -27.0366 PRESSURE: 378950 -437.506 412.97 -83.5487 233.487 -94.6535 -30.3263 101.248 -268.565 -292.376 GPRESSURE: 378950 -389.13 349.805 -9.36621 368.012 -134.684 -99.8292 181.545 -253.323 -203.178 PRESSAVG: 378950 27.1647 146.598 -132.902 115.241 150.924 58.4856 261.965 -204.249 -11.9925 GPRESSAVG: 378950 35.3179 155.524 -128.903 119.689 147.554 56.4762 244.316 -205.195 -16.8251 ENERGY: 378950 2720.2007 12102.0323 6387.9165 277.4387 -122154.0321 1734.9280 729.9760 0.0000 30896.7702 -67304.7698 300.8681 -67085.5992 -67098.4244 301.2386 -274.8449 -242.3308 458578.7597 55.3655 55.3489 TCL: membrane dimensions at step 128000: {16.3527598896 -15.0069143884} TCL: Waters to push Up: 4435 4474 4594 4630 4669 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5422 5533 5611 5800 5827 5905 5968 9852 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 15030 15054 15120 15225 15324 15804 15882 15990 16029 16053 16086 16110 16221 19018 19126 19132 19135 19270 19300 19390 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 27916 28144 28984 30834 30867 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5809 9855 9879 9906 10188 10350 10353 10371 10383 10455 10461 10590 10596 10617 10698 10722 10818 10821 10977 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19678 19834 19861 20659 20764 21346 22462 22699 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 38086 38197 39331 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 128000 WRITING COORDINATES TO DCD FILE AT STEP 379000 WRITING COORDINATES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 379000 -79.5443 -181.968 210.327 -406.993 -23.0514 -296.589 -175.398 -304.816 280.471 GPRESSURE: 379000 -164.861 -291.072 260.106 -465.947 109.263 -401.231 32.4196 -205.318 288.353 PRESSAVG: 379000 11.6986 209.507 281.897 -39.8652 -24.8658 -88.7304 145.261 -200.077 -17.7064 GPRESSAVG: 379000 5.70241 207.982 275.29 -44.1601 -24.9799 -81.1965 165.533 -200.936 -15.5681 TIMING: 379000 CPU: 3600.59, 0.0281619/step Wall: 3600.59, 0.0281619/step, 0.962199 hours remaining, 88015 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 379000 2712.6326 11953.2077 6426.8013 254.8172 -122188.2933 1793.6740 756.3066 0.0000 30943.2568 -67347.5971 301.3208 -67137.0979 -67116.7380 300.7758 59.2919 77.5848 458503.5250 -10.2912 -11.6152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 379000 PRESSURE: 379050 -19.8279 115.454 522.858 30.4491 59.9926 -273.849 -137.973 -165.132 -1146.16 GPRESSURE: 379050 -13.367 39.7443 467.954 46.5007 103.746 -244.918 -207.039 -94.6326 -1128.2 PRESSAVG: 379050 10.9562 112.329 458.593 -53.2746 -18.4811 -121.472 -86.605 -27.0494 -6.51619 GPRESSAVG: 379050 6.88042 119.194 459.68 -69.6535 -20.2524 -121.366 -90.493 -29.9495 -9.54147 ENERGY: 379050 2761.8864 11933.0043 6353.4992 247.9236 -122213.8092 1823.5592 732.0005 0.0000 30891.4488 -67470.4872 300.8163 -67257.1596 -67250.0341 299.7694 -368.6652 -345.9416 458467.6360 -4.6804 -7.6378 TCL: membrane dimensions at step 128100: {16.4372317835 -15.0280986611} TCL: Waters to push Up: 4435 4594 4630 4669 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5611 5737 5800 5827 5968 9852 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15030 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16221 16227 18979 19126 19132 19189 19300 19390 19711 20071 20485 20545 20818 21124 23452 23800 25477 25804 25852 26260 27397 27916 28144 28984 30834 30867 30921 30945 32708 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4966 4996 5158 5221 5323 5404 5809 9855 9879 9906 10188 10350 10353 10383 10455 10461 10509 10596 10617 10698 10722 10818 10821 10977 14913 14931 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19000 19030 19060 19147 19177 19234 19246 19276 19333 19357 19393 19678 19744 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 128100 PRESSURE: 379100 98.8223 -101.131 276.41 155.358 -174.838 160.357 76.502 43.8771 -1041.97 GPRESSURE: 379100 119.388 -95.1347 264.344 277.447 -293.729 148.791 -47.6919 118.062 -866.466 PRESSAVG: 379100 -59.5399 -57.8653 350.014 35.3901 84.5227 19.2715 -138.295 34.3851 -75.8555 GPRESSAVG: 379100 -61.7079 -63.3184 341.152 59.4927 88.5797 15.4424 -142.053 40.1667 -72.1772 ENERGY: 379100 2706.9716 12145.5659 6439.1629 262.1006 -122333.7620 1801.7429 719.7286 0.0000 30814.7602 -67443.7292 300.0695 -67232.2867 -67221.6472 299.7290 -372.6604 -346.9355 458720.9430 -16.9576 -15.1018 PRESSURE: 379150 -447.472 530.666 -155.489 682.286 124.032 87.0442 307.242 -107.907 142.345 GPRESSURE: 379150 -379.369 519.516 -33.7118 568.487 235.542 251.734 276.242 -134.237 60.3287 PRESSAVG: 379150 -89.2464 132.97 -93.7486 377.265 13.8525 135.43 75.7889 -45.8318 77.6501 GPRESSAVG: 379150 -82.5501 142.77 -86.263 370.374 4.67155 141.959 72.9778 -51.4904 86.144 ENERGY: 379150 2818.6567 12038.8152 6326.9153 247.3976 -122517.4054 2017.6850 722.5562 0.0000 30950.4715 -67394.9078 301.3911 -67183.7361 -67171.5915 300.2393 -60.3654 -27.8326 457715.7200 0.7521 2.7552 TCL: membrane dimensions at step 128200: {16.4680680371 -14.9905856349} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4915 4999 5020 5086 5218 5281 5284 5329 5611 5737 5800 5827 5836 5968 9852 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15030 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16221 18952 18979 19018 19126 19132 19189 19270 19300 19390 20485 20545 20818 21124 23452 23800 25477 25804 25852 26260 27397 27916 28144 28984 30867 30921 30945 32708 34744 36642 36720 39217 40930 43945 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5158 5221 5323 5404 5809 9855 9879 9906 10188 10350 10353 10371 10383 10455 10461 10509 10545 10590 10617 10698 10722 10818 10821 10977 14913 14931 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15984 16032 16068 16077 16083 18964 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19411 19468 19678 19744 19834 20659 20764 21346 22462 22699 24403 24928 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 38677 39331 39715 39829 43387 43858 TCL: Reassign waters to push at step: 128200 PRESSURE: 379200 49.7617 441.209 19.7973 249.076 77.9818 228.938 555.215 232.859 -317.549 GPRESSURE: 379200 33.4499 475.99 141.754 313.104 81.7838 278.093 489.694 149.357 -269.035 PRESSAVG: 379200 -24.7214 323.938 -152.622 316.411 26.6732 -64.4184 413.821 -156.205 -38.7737 GPRESSAVG: 379200 -21.808 318.432 -145.125 322.132 26.0844 -69.4633 412.058 -156.64 -45.8656 ENERGY: 379200 2761.3112 12107.3234 6402.1737 259.4591 -122418.1557 1952.6363 726.0849 0.0000 30765.9069 -67443.2602 299.5938 -67225.8827 -67235.9216 301.2267 -63.2685 -51.2672 457419.9552 -12.2740 -13.8631 PRESSURE: 379250 263.132 254.262 381.81 -67.5129 144.737 -93.3943 230.196 132.646 -10.6515 GPRESSURE: 379250 148.649 276.647 448.994 -120.579 246.396 -130.003 163.985 155.728 39.7046 PRESSAVG: 379250 64.6673 378.79 28.4086 118.167 4.08816 -72.1594 242.454 25.3 59.5539 GPRESSAVG: 379250 57.8794 392.35 16.0859 112.401 5.38637 -74.6533 229.828 18.348 60.7882 ENERGY: 379250 2770.5929 12023.6475 6288.5416 251.9078 -122372.4544 1909.8862 707.7086 0.0000 30881.1832 -67538.9864 300.7163 -67325.8003 -67317.9473 300.2941 132.4061 144.9165 456926.6685 42.7698 41.3513 TCL: membrane dimensions at step 128300: {16.4924589575 -14.9846384922} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5611 5800 5827 5836 5968 9852 9858 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16110 16221 19018 19126 19132 19135 19189 19270 19390 19711 20071 20485 20818 21124 23452 23800 25477 25804 25852 26260 27397 27916 28144 28984 30834 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 43945 44644 45778 46585 47149 TCL: Waters to push Down: 4429 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4777 4855 4939 4966 4996 5158 5221 5323 5404 5809 9855 9879 9906 10188 10350 10353 10371 10383 10461 10509 10545 10590 10596 10617 10698 10722 10818 10821 10977 14913 14931 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15984 16032 16068 16077 16083 18964 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19411 19468 19678 19744 19834 20659 20764 21346 22462 22699 24979 25423 25849 26110 26497 26746 27346 28240 30792 30876 30882 30885 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 38677 39331 39715 39829 43387 43858 TCL: Reassign waters to push at step: 128300 PRESSURE: 379300 98.186 89.3738 419.881 38.5354 200.788 -506.159 -43.4002 70.6247 117.909 GPRESSURE: 379300 201.099 50.8111 481.549 71.4366 109.26 -495.876 -69.1703 44.4844 112.02 PRESSAVG: 379300 46.3366 273.389 371.153 58.691 30.4011 -315.811 -8.71535 124.72 -8.68095 GPRESSAVG: 379300 39.376 260.056 370.692 64.5921 28.3266 -306.114 2.34993 119.761 -13.1688 ENERGY: 379300 2788.0810 12074.8614 6394.6597 246.1370 -122482.2046 1992.7079 722.5606 0.0000 30726.4766 -67536.7204 299.2098 -67323.6971 -67316.2303 299.4370 138.9608 140.7930 457630.3020 22.6856 18.1779 PRESSURE: 379350 393.024 11.5368 139.823 300.272 188.632 -164.994 -13.8898 287.56 480.409 GPRESSURE: 379350 482.23 -16.3786 148.782 202.597 186.089 -186.302 -74.4449 216.876 500.89 PRESSAVG: 379350 -90.0563 -153.852 225.053 41.3524 -16.2494 -481.988 -38.3458 71.7416 -57.0385 GPRESSAVG: 379350 -83.2763 -151.737 231.096 48.9947 -15.4789 -493.258 -32.3356 82.4466 -53.5341 ENERGY: 379350 2794.8032 12087.0379 6337.4548 265.9667 -122597.5374 1994.0984 723.3853 0.0000 30879.2567 -67515.5345 300.6976 -67300.8005 -67299.2551 300.6792 354.0216 389.7364 457696.6984 -54.4481 -50.7631 LDB: TIME 3620.76 LOAD: AVG 2.60109 MAX 2.72582 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.689939 LDB: TIME 3620.76 LOAD: AVG 2.60109 MAX 2.64925 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.689939 TCL: membrane dimensions at step 128400: {16.495825204 -15.0042843901} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5533 5611 5740 5800 5827 5836 5968 9852 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16221 19018 19126 19132 19135 19189 19270 19390 20071 20398 20485 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28144 28984 30867 30921 30945 32708 34717 34744 36558 36642 36720 39217 40930 43945 44644 45778 46585 47149 TCL: Waters to push Down: 4429 4468 4480 4537 4582 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4939 4966 4996 5158 5221 5323 5404 5809 9855 9876 9879 9906 10188 10350 10353 10383 10461 10509 10545 10590 10698 10722 10818 10821 14913 14931 14949 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15984 16032 16068 16077 19030 19060 19147 19177 19234 19246 19276 19333 19357 19393 19411 19678 19744 19834 19861 20659 20764 21346 22462 22699 24979 25423 25456 25849 26110 26497 26746 27346 28240 30792 30876 30882 30885 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39715 39829 43387 43858 45253 46924 TCL: Reassign waters to push at step: 128400 PRESSURE: 379400 156.644 -31.4633 -92.7583 314.984 242.062 -64.1802 -134.767 -109.045 481.383 GPRESSURE: 379400 169.095 32.4971 -216.315 306.438 331.211 36.5584 -39.9044 36.7217 453.412 PRESSAVG: 379400 -58.4464 -196.725 5.38274 139.698 14.4716 -195.692 -95.4065 20.0864 65.4617 GPRESSAVG: 379400 -60.2941 -196.883 4.14311 144.235 15.6854 -187.157 -97.405 15.8376 67.8599 ENERGY: 379400 2771.1078 11950.9071 6378.7736 269.9694 -122395.4117 1887.6690 710.0530 0.0000 30928.3157 -67498.6163 301.1753 -67283.4826 -67283.8887 300.6455 293.3630 317.9059 456998.0398 7.1623 7.7504 PRESSURE: 379450 131.957 -111.341 -461.847 79.5677 -959.687 695.615 -310.502 355.318 -115.778 GPRESSURE: 379450 131.021 -214.264 -461.192 55.8991 -887.251 625.008 -371.6 265.471 -92.7257 PRESSAVG: 379450 119.617 2.82999 -303.147 280.138 83.3938 290.449 -279.485 55.3979 -20.495 GPRESSAVG: 379450 112.114 9.13253 -304.943 261.528 87.2957 278.709 -279.058 54.9299 -22.58 ENERGY: 379450 2808.7633 11983.5378 6317.0585 236.8457 -122247.9087 1826.5892 732.3595 0.0000 30785.4966 -67557.2581 299.7846 -67340.2406 -67344.6245 300.4911 -314.5026 -282.9850 457786.2465 60.8387 58.9432 TCL: membrane dimensions at step 128500: {16.5062824909 -15.0243107766} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4888 4900 4999 5020 5281 5284 5329 5533 5611 5737 5740 5800 5827 5836 5968 9852 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16221 18952 19018 19126 19132 19189 19270 19390 19711 20071 20398 20485 20818 21124 22450 23452 23800 25477 25804 25852 26260 27397 27916 28984 30834 30867 30921 30945 32708 34744 36642 36720 39217 40930 44644 45778 46585 47149 TCL: Waters to push Down: 4429 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4777 4855 4939 4966 4996 5158 5221 5323 5404 5809 9855 9876 9879 9906 10188 10350 10353 10383 10461 10590 10698 10722 10818 10821 10977 14913 14931 14955 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15984 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 19813 19834 20659 20764 21346 22462 22699 24928 24979 25423 25849 26110 26497 26746 27346 28240 30876 30882 30885 32765 32822 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 45253 46924 TCL: Reassign waters to push at step: 128500 PRESSURE: 379500 -65.2952 -16.4357 -272.77 44.7297 -328.941 -75.9796 -264.32 -194.01 164.673 GPRESSURE: 379500 -26.6688 -134.224 -142.243 155.03 -313.122 30.845 -268.556 -255.961 139.346 PRESSAVG: 379500 5.60877 168.262 -98.3497 293.847 -119.707 351.79 43.5717 88.2711 -5.3066 GPRESSAVG: 379500 10.428 165.632 -90.6101 306.627 -125.661 362.323 39.1596 84.0869 -3.82264 TIMING: 379500 CPU: 3614.69, 0.0282027/step Wall: 3614.69, 0.0282027/step, 0.959676 hours remaining, 87791 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 379500 2784.8960 12059.2988 6387.8595 255.3812 -122321.9448 1908.2474 725.9199 0.0000 30573.6422 -67626.6997 297.7216 -67409.5399 -67413.0582 299.8105 -76.5208 -66.8147 458281.9720 -39.8016 -39.6853 PRESSURE: 379550 294.789 273.122 -414.813 51.0561 143.678 107.713 -310.113 148.638 54.3639 GPRESSURE: 379550 238.328 197.13 -281.992 6.06205 184.124 119.051 -293.569 106.581 179.845 PRESSAVG: 379550 20.9559 185.398 -70.3849 63.4537 -43.3465 -1.43987 -30.6865 32.6892 57.5086 GPRESSAVG: 379550 18.937 187.545 -72.0082 62.01 -36.2876 -8.19283 -22.1576 47.9899 53.9822 ENERGY: 379550 2771.0507 11940.0244 6347.9190 248.8139 -122222.2784 1774.3983 716.3315 0.0000 30796.2876 -67627.4531 299.8896 -67414.7535 -67399.8449 299.0869 164.2770 200.7656 457452.7365 11.7060 12.2105 TCL: membrane dimensions at step 128600: {16.487473246 -15.0146767581} TCL: Waters to push Up: 4435 4474 4594 4630 4669 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5533 5611 5737 5740 5800 5827 5836 5968 9852 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16221 19018 19126 19132 19189 19270 19390 19711 20485 20539 20818 21124 23452 23800 25477 25804 25852 26260 27397 27916 28291 28984 30834 30867 30921 30945 32708 34744 36558 36720 39217 40930 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4777 4855 4939 4966 5068 5158 5221 5323 5404 5809 9855 9906 10188 10350 10353 10383 10461 10590 10617 10698 10722 10818 10821 10977 14913 14931 14955 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15984 16032 16068 16077 18964 19030 19060 19147 19177 19234 19246 19276 19333 19357 19411 19678 19744 19771 19834 20659 20764 21346 22462 22699 24979 25423 25849 26497 26746 27346 28240 30876 30882 30885 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 45253 46924 TCL: Reassign waters to push at step: 128600 PRESSURE: 379600 143.602 -29.5837 -121.248 116.03 322.62 180.122 41.2492 312.323 263.175 GPRESSURE: 379600 195.834 -223.088 -176.646 110.098 256.138 63.7587 110.798 335.211 272.376 PRESSAVG: 379600 -4.11994 17.4066 -115.173 -49.8642 36.0821 30.8728 52.5643 134.381 41.1482 GPRESSAVG: 379600 -11.3605 0.0874842 -116.11 -46.6324 33.6412 29.0457 54.5479 122.33 51.6083 ENERGY: 379600 2786.2423 12021.1255 6410.0557 249.2116 -122583.0286 1836.9880 742.7540 0.0000 30812.5386 -67724.1130 300.0479 -67512.9981 -67495.2135 299.1285 243.1323 241.4495 458280.2566 24.3701 24.6297 PRESSURE: 379650 -209.821 -183.073 -115.733 142.792 -929.49 -9.79457 -167.207 169.716 -493.127 GPRESSURE: 379650 -74.4788 -224.651 -124.297 165.658 -920.628 105.171 -230.891 283.392 -554.161 PRESSAVG: 379650 -13.3868 -8.60287 -236.155 256.583 57.3165 -59.004 -268.61 109.919 -27.188 GPRESSAVG: 379650 -2.22339 4.21821 -246.199 250.478 54.6888 -49.4947 -264.354 109.811 -31.7084 ENERGY: 379650 2803.9408 12073.1714 6312.2402 250.4656 -122369.4749 1701.8521 720.2964 0.0000 30737.1215 -67770.3869 299.3135 -67549.8716 -67570.5119 299.7206 -544.1458 -516.4228 458387.1050 5.5806 6.9190 TCL: membrane dimensions at step 128700: {16.5072339783 -15.0683137772} TCL: Waters to push Up: 4435 4453 4594 4669 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5533 5611 5737 5740 5800 5827 5836 5968 9852 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16221 19018 19126 19132 19189 19270 19390 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 26260 27397 27916 28984 30834 30867 30921 30945 32708 34744 36720 39217 40930 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4468 4480 4582 4585 4624 4651 4654 4681 4741 4777 4855 4939 4966 4996 5068 5221 5323 5404 5569 5809 9855 9879 9906 10188 10350 10353 10371 10383 10461 10590 10698 10722 10818 10821 10977 14913 14931 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15984 16032 16068 16077 16083 18964 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19411 19678 19744 19771 19834 19861 20659 20764 21346 22462 22699 24928 24979 25423 25849 26110 26497 26746 27346 28240 30876 30882 32765 32807 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 45253 46924 TCL: Reassign waters to push at step: 128700 PRESSURE: 379700 740.76 -125.974 7.99831 127.324 -257.211 236.059 88.3863 168.886 -403.604 GPRESSURE: 379700 639.837 -63.4273 44.1373 108.244 -168.02 141.815 -67.0224 20.4434 -290.005 PRESSAVG: 379700 -41.1809 -99.2733 -38.1087 197.73 -78.1619 32.0489 -27.8724 50.8811 -54.9483 GPRESSAVG: 379700 -43.8014 -110.167 -29.3262 191.725 -64.0726 29.5159 -44.4093 63.6661 -57.9995 ENERGY: 379700 2781.2981 11960.3603 6340.8847 247.1777 -122369.6619 1862.4802 715.5177 0.0000 30744.8899 -67717.0533 299.3891 -67503.9940 -67496.4370 299.3659 26.6486 60.6040 457754.6198 -58.0970 -55.2912 PRESSURE: 379750 -407.508 -445.737 17.6029 -394.809 -168.884 45.7748 -48.4423 -173.168 -102.794 GPRESSURE: 379750 -363.978 -393.14 -95.0627 -248.382 -136.093 -8.22434 108.127 -158.259 -53.6576 PRESSAVG: 379750 -74.2752 -91.8531 -36.3728 116.531 108.471 42.6278 4.0523 -108.136 -15.5973 GPRESSAVG: 379750 -78.0831 -92.5422 -41.9933 127.613 101.479 48.7054 14.3379 -113.428 -6.46452 ENERGY: 379750 2763.5059 11898.9857 6411.6917 244.3114 -122342.5551 1649.3320 722.0050 0.0000 30861.8097 -67790.9136 300.5277 -67577.4540 -67569.8073 299.3436 -226.3954 -184.5763 458003.0530 6.1996 5.6439 TCL: membrane dimensions at step 128800: {16.5411922017 -15.0583048891} TCL: Waters to push Up: 4435 4474 4594 4630 4669 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5422 5611 5737 5740 5800 5827 5836 5968 9852 9858 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15030 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16110 16221 19126 19132 19189 19390 19711 20485 20545 20818 21124 23452 23800 25477 25717 25804 25852 27397 27916 28984 30834 30867 30921 30945 32708 34717 34744 36558 36642 36720 39217 40930 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5809 9855 9879 9906 10188 10350 10353 10371 10383 10461 10509 10590 10698 10722 10818 10821 10977 14913 14931 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 18964 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19411 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 45253 46924 TCL: Reassign waters to push at step: 128800 PRESSURE: 379800 337.045 399.442 79.9647 -18.968 -47.9889 -17.1371 -3.63815 -132.652 -173.028 GPRESSURE: 379800 374.069 377.091 174.25 81.8562 -52.7593 -56.208 -10.8181 -199.407 -134.498 PRESSAVG: 379800 78.6449 318.434 153.773 88.0202 -6.35995 -3.63933 64.4032 -210.532 7.92067 GPRESSAVG: 379800 82.3401 305.19 154.806 80.8091 -12.1259 -6.07477 75.361 -205.369 6.77358 ENERGY: 379800 2744.8346 11993.0655 6353.5368 258.0936 -122671.2474 2108.6912 727.5890 0.0000 30629.1743 -67856.2623 298.2623 -67640.5898 -67640.4047 300.0297 38.6762 62.2705 457119.9736 26.7352 25.6626 PRESSURE: 379850 194.224 120.22 -52.3996 102.489 -308.744 -229.187 -77.2168 7.00682 -973.257 GPRESSURE: 379850 204.737 245.063 -204.884 127.934 -299.905 -173.752 3.71237 -91.495 -894.374 PRESSAVG: 379850 -31.5959 380.773 45.9318 100.453 -80.5266 -38.0367 -24.6213 75.2797 57.8106 GPRESSAVG: 379850 -28.2504 390.99 52.6941 101.807 -75.4945 -33.5218 -35.2286 71.0593 55.6037 ENERGY: 379850 2764.3359 11884.4711 6344.6467 250.6682 -122429.6110 1856.4519 732.5519 0.0000 30898.2788 -67698.2066 300.8828 -67484.9692 -67475.6820 300.2101 -362.5924 -329.8474 458123.0061 -18.1040 -16.0471 TCL: membrane dimensions at step 128900: {16.5397939941 -15.061320448} TCL: Waters to push Up: 4435 4453 4594 4669 4834 4840 4888 4900 4999 5020 5281 5284 5329 5470 5611 5740 5800 5827 5836 5968 9852 9858 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14928 15030 15054 15120 15165 15225 15324 15633 15804 15828 15882 15990 16029 16086 16110 16221 16227 18952 19018 19126 19132 19189 19300 19390 19711 20071 20485 20545 20818 21124 23452 23800 25477 25804 25852 27397 27916 28984 30834 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 44644 45778 47149 TCL: Waters to push Down: 4429 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5584 5809 9855 9879 9939 10188 10350 10353 10383 10461 10590 10623 10698 10722 10818 10821 10977 14913 14931 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 16032 16068 16077 18964 19000 19030 19060 19147 19177 19234 19246 19276 19333 19357 19393 19678 19744 19771 19834 20659 20764 21346 22462 22699 24979 25423 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 128900 PRESSURE: 379900 141.846 120.024 -280.468 372.778 456.881 122.722 -219.607 21.6622 635.28 GPRESSURE: 379900 145.121 95.0844 -232.932 434.864 466.819 106.597 -218.55 47.9573 708.54 PRESSAVG: 379900 104.106 70.6658 -20.9005 219.378 -45.4433 43.4881 -3.61705 117.795 -12.5111 GPRESSAVG: 379900 98.4113 73.6382 -26.4909 212.008 -43.8213 40.9917 -6.77928 125.044 -7.69616 ENERGY: 379900 2727.7317 11934.7757 6362.3136 253.9609 -122606.1152 2124.6114 731.5922 0.0000 30868.7818 -67602.3481 300.5956 -67385.3182 -67389.3161 300.0398 411.3359 440.1600 456913.4142 15.3840 15.6313 PRESSURE: 379950 -42.6276 -145.524 9.31321 -74.964 -191.544 356.874 -68.219 248.652 -412.926 GPRESSURE: 379950 -35.3102 -58.6865 49.7712 -62.4451 -195.556 325.744 10.0626 103.217 -392.476 PRESSAVG: 379950 -49.7547 136.797 -114.791 293.128 33.2122 261.092 -65.6195 128.355 63.1929 GPRESSAVG: 379950 -43.0034 138.29 -102.516 296.055 25.4281 262.841 -67.4624 131.848 61.7892 ENERGY: 379950 2739.8361 12061.5580 6372.0510 238.5434 -122411.4809 1793.5681 740.0081 0.0000 30913.5621 -67552.3541 301.0316 -67337.0703 -67332.5822 299.8635 -215.6992 -207.7807 457497.8526 15.5501 14.7380 TCL: membrane dimensions at step 129000: {16.5530897971 -15.0602051884} TCL: Waters to push Up: 4435 4453 4594 4768 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5611 5737 5740 5800 5827 5836 5968 9852 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16110 16221 16227 18952 19018 19126 19132 19189 19300 19390 20071 20485 20545 20818 21124 23452 23800 25477 25804 25852 27397 27916 27976 28144 28984 30834 30867 30921 30945 32708 34744 36558 36720 39217 40930 44644 45778 46585 47149 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4777 4855 4939 4966 4996 5068 5221 5323 5404 5569 5584 5809 9855 9906 9939 10188 10350 10353 10383 10461 10590 10596 10617 10698 10722 10818 10821 10977 14913 14931 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 16032 16068 16077 16083 18964 19000 19021 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 38677 39331 39643 39715 39829 40060 43387 43858 TCL: Reassign waters to push at step: 129000 PRESSURE: 380000 -427.601 -174.5 210.85 -84.378 241.519 233.687 -52.4705 -31.2925 -14.1175 GPRESSURE: 380000 -297.181 -215.672 197.033 -31.9229 274.626 226.55 -181.402 -77.0646 -102.452 PRESSAVG: 380000 -6.50492 11.8221 114.1 73.2981 81.1737 115.131 -109.234 -73.3982 -25.249 GPRESSAVG: 380000 -12.2541 6.84441 107.724 80.2245 91.2093 109.195 -103.712 -77.6566 -26.8167 TIMING: 380000 CPU: 3628.65, 0.0279281/step Wall: 3628.65, 0.0279281/step, 0.946451 hours remaining, 87959 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380000 2725.5523 12056.5336 6340.2046 242.4198 -122225.0648 1704.3584 731.6809 0.0000 30819.0262 -67605.2890 300.1111 -67389.5594 -67385.7803 300.4228 -66.7330 -41.6693 456693.1371 16.4733 17.3795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE AT STEP 380000 WRITING COORDINATES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 380050 228.588 -274.4 153.915 -121.033 183.939 270.785 153.983 -229.226 477.79 GPRESSURE: 380050 222.024 -130.906 170.475 -31.2842 188.696 211.035 121.147 -79.5565 505.534 PRESSAVG: 380050 22.9032 -222.552 127.851 -75.4608 -36.8459 272.586 13.7501 -178.685 1.72471 GPRESSAVG: 380050 15.548 -230.745 127.407 -86.7311 -28.2422 264.619 13.839 -163.993 0.735071 ENERGY: 380050 2732.2674 12058.2653 6327.2582 252.2968 -122571.5946 2136.7899 725.2780 0.0000 30674.0490 -67665.3900 298.6993 -67449.1512 -67447.2298 299.6206 296.7725 305.4180 457862.2356 -4.0727 -3.9864 TCL: membrane dimensions at step 129100: {16.551231565 -15.0537365988} TCL: Waters to push Up: 4435 4474 4594 4768 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5611 5737 5740 5800 5827 5836 5968 9852 9882 9918 9942 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15030 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16110 16221 16227 19018 19126 19132 19189 19270 19300 19390 20485 20545 20818 21124 23452 23800 25477 25804 25852 27397 27916 28291 28984 30834 30867 30921 30945 32708 32819 34744 36558 36642 36720 39217 40930 44644 45778 46585 47149 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5809 9855 9879 9906 9939 10188 10350 10353 10371 10383 10461 10590 10596 10617 10698 10722 10818 10821 10977 14913 14931 14955 15288 15357 15396 15420 15486 15489 15522 15552 15615 15654 16032 16068 16077 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19678 19744 19771 19834 20659 20764 21346 22462 22699 24979 25849 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 40060 43387 43858 TCL: Reassign waters to push at step: 129100 PRESSURE: 380100 137.302 73.3503 -103.405 149.529 -244.636 216.793 -33.8195 -74.7837 258.176 GPRESSURE: 380100 74.3028 -14.9787 41.5667 146.807 -99.0808 231.136 -125.433 -233.296 279.554 PRESSAVG: 380100 11.4153 -74.295 -88.1763 34.2683 2.59458 182.985 -2.40256 -197.547 -87.992 GPRESSAVG: 380100 11.4446 -59.6181 -91.5836 46.4439 0.51915 188.966 4.55105 -219.514 -91.6481 ENERGY: 380100 2754.9995 11967.6411 6340.7846 235.6907 -122136.7249 1634.0682 743.5591 0.0000 30676.9791 -67783.0026 298.7278 -67567.0709 -67566.0608 298.8152 50.2808 84.9253 458623.2959 -24.6607 -26.5615 PRESSURE: 380150 111.787 292.84 -338.708 162.407 -263.122 468.388 -235 293.787 331.614 GPRESSURE: 380150 164.317 285.109 -316.144 109.206 -174.922 554.081 -112.888 451.844 301.124 PRESSAVG: 380150 4.62104 184.401 -62.7224 166.986 70.1354 139.459 21.667 -122.559 1.35911 GPRESSAVG: 380150 7.0003 158.54 -61.4888 163.102 67.2073 146.77 14.8345 -119.516 4.63378 ENERGY: 380150 2770.6979 11980.1789 6369.6010 258.3167 -122398.0445 1876.5961 739.4928 0.0000 30658.2164 -67744.9446 298.5451 -67529.1797 -67530.8374 299.3210 60.0929 96.8397 458101.6225 25.3719 26.2805 TCL: membrane dimensions at step 129200: {16.5088731097 -15.0559746141} TCL: Waters to push Up: 4435 4630 4768 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9852 9882 9918 9942 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15030 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16110 16221 16227 18952 19018 19126 19132 19189 19270 19300 19390 19711 20071 20485 20545 20818 21124 23452 23800 25477 25804 25852 25921 27397 27916 28144 28291 28984 30834 30867 30921 30945 32708 34717 34744 36558 36642 36720 39217 40930 43897 44644 45778 46585 47077 47149 TCL: Waters to push Down: 4429 4468 4480 4537 4582 4585 4624 4651 4654 4681 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5809 9855 9879 9906 9939 10188 10350 10353 10371 10383 10461 10590 10617 10698 10722 10818 10821 10977 14913 14931 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 19021 19030 19060 19147 19177 19234 19246 19276 19333 19357 19393 19411 19678 19744 19771 19834 19861 20659 20764 21346 22462 22699 24403 24928 24979 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39715 39829 40060 43387 43858 TCL: Reassign waters to push at step: 129200 PRESSURE: 380200 -540.919 174.645 102.693 52.1743 217.47 -236.325 -5.90094 76.0259 146.218 GPRESSURE: 380200 -446.429 239.779 159.509 187.06 228.927 -230.844 -123.566 100.574 167.363 PRESSAVG: 380200 -53.6217 274.357 -165.349 134.742 -113.584 186.64 -134.193 261.544 -79.037 GPRESSAVG: 380200 -56.6086 286.276 -154.637 132.966 -112.408 190.131 -136.284 254.86 -76.7468 ENERGY: 380200 2716.5427 11973.4394 6334.4274 258.2275 -122486.7862 1938.9014 724.0276 0.0000 30822.5936 -67718.6265 300.1458 -67503.0314 -67504.2618 300.1088 -59.0774 -16.7128 457690.4107 -82.0807 -81.9210 PRESSURE: 380250 385.215 -16.0457 92.9413 170.18 -242.215 -486.435 -33.1572 -108.999 -255.224 GPRESSURE: 380250 365.956 -27.2672 115.927 140.128 -162.394 -675.643 0.75905 -63.3915 -272.638 PRESSAVG: 380250 2.21936 227.989 84.9543 257.03 -15.1351 -149.435 -59.5931 186.342 62.5565 GPRESSAVG: 380250 -6.52534 226.063 74.452 248.295 -18.1608 -161.761 -58.1071 199.131 65.7381 ENERGY: 380250 2762.2574 11953.2819 6355.4104 250.1577 -122446.9061 1880.4259 731.4643 0.0000 30816.7151 -67697.1932 300.0886 -67477.1236 -67495.6338 299.5534 -37.4081 -23.0254 457124.5680 16.5469 13.6840 TCL: membrane dimensions at step 129300: {16.4290843549 -15.0657314267} TCL: Waters to push Up: 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5611 5737 5740 5800 5827 5836 5968 9852 9882 9918 9942 9990 10047 10050 10062 10140 10200 10224 10245 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16110 16221 16227 18952 19018 19126 19132 19189 19270 19300 19390 20071 20485 20545 20818 21124 23452 23800 25804 25852 27397 27916 28291 28984 30867 30921 30945 32708 32819 34744 36558 36642 36720 39217 40930 44644 45778 46585 TCL: Waters to push Down: 4429 4468 4480 4537 4576 4582 4585 4624 4651 4654 4681 4729 4777 4855 4966 4996 5068 5158 5221 5323 5404 5569 5809 9855 9879 9906 9939 10188 10350 10353 10371 10383 10461 10590 10596 10617 10698 10722 10818 10821 10977 14913 14931 14955 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19678 19744 19834 19861 20659 20764 21346 22462 22699 24403 24928 24979 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 38086 38197 38677 39331 39643 39715 39829 40060 43387 43858 45253 TCL: Reassign waters to push at step: 129300 PRESSURE: 380300 -430.136 -1.81832 433.564 282.145 -330.187 -98.199 200.841 0.184858 -60.3038 GPRESSURE: 380300 -341.59 36.2945 483.565 296.649 -288.96 -152.022 239.985 192.639 -75.1256 PRESSAVG: 380300 -44.5246 2.52448 284.006 284.834 -42.3184 -183.981 63.7619 102.429 -29.383 GPRESSAVG: 380300 -38.7206 -0.484492 293.057 292.138 -44.0364 -173.182 73.5145 102.137 -39.6996 ENERGY: 380300 2761.6276 12028.1163 6361.4325 262.9588 -122625.1018 1959.7335 740.8181 0.0000 30679.4600 -67830.9550 298.7520 -67614.5171 -67617.5618 299.5646 -273.5424 -235.2250 457431.3188 -38.7420 -40.8189 PRESSURE: 380350 -165.379 287.392 205.253 320.941 168.177 -150.988 211.334 -431.483 -275.198 GPRESSURE: 380350 -104.206 236.126 108.046 262.972 135.598 -136.505 160.688 -392.558 -210.945 PRESSAVG: 380350 -27.6796 -5.71351 195.459 154.789 -48.4752 -12.8022 54.1837 -104.816 89.6513 GPRESSAVG: 380350 -29.1672 1.25667 199.832 139.372 -49.5185 -19.7401 50.7078 -106.484 90.665 ENERGY: 380350 2805.3595 12039.3824 6318.7897 246.7813 -122621.0770 1975.5890 708.0612 0.0000 30812.1596 -67714.9543 300.0442 -67497.5864 -67503.8637 300.5834 -90.7999 -59.8510 456748.2462 4.4988 3.9931 TCL: membrane dimensions at step 129400: {16.3906804783 -15.0243156224} TCL: Waters to push Up: 4453 4474 4630 4834 4840 4888 4900 4999 5020 5086 5281 5284 5482 5611 5737 5740 5800 5827 5968 9852 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16110 16215 16221 16227 18952 19018 19126 19132 19189 19390 19528 20071 20485 20545 20818 21124 22924 23452 23800 25804 25852 27397 27916 28291 28984 30834 30867 30921 30945 32708 34744 36642 36720 39217 40930 44644 45778 46585 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4576 4582 4585 4624 4651 4654 4681 4702 4729 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5434 5809 9855 9879 9906 10188 10350 10353 10371 10383 10461 10590 10596 10698 10722 10818 10821 10977 14913 14931 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19393 19678 19744 19834 19861 20659 20764 21346 22462 22699 24403 24979 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 129400 PRESSURE: 380400 -129.484 -302.053 396.255 -227.3 199.48 281.762 434.416 -49.9292 156.608 GPRESSURE: 380400 -114.582 -98.1558 340.327 -101.727 316.418 272.686 470.701 -155.233 51.8827 PRESSAVG: 380400 -5.11935 56.6749 -84.2124 113.298 17.3582 389.286 32.8253 28.1088 -26.3924 GPRESSAVG: 380400 -7.09726 57.5977 -89.4411 120.687 26.1206 386.694 16.1545 16.6894 -36.3731 ENERGY: 380400 2796.0798 12091.8263 6381.2680 246.4594 -122389.8787 1843.0844 755.0193 0.0000 30501.5321 -67774.6095 297.0194 -67555.1533 -67568.2507 299.8432 75.5348 84.5727 456406.6910 -4.7178 -5.7832 PRESSURE: 380450 134.302 250.831 -424.864 474.435 351.431 66.1916 -336.934 154.204 -442.483 GPRESSURE: 380450 178.211 207.223 -427.603 396.455 320.948 44.5079 -338.289 309 -356.134 PRESSAVG: 380450 -54.2429 86.0931 -276.263 248.503 34.9294 91.9798 -194.314 -8.312 -14.7355 GPRESSAVG: 380450 -55.2432 81.0295 -267.514 245.469 41.4305 94.1184 -178.331 6.71232 -19.071 ENERGY: 380450 2791.7453 11979.0978 6387.6669 252.7442 -122368.3496 1850.8414 729.6559 0.0000 30616.9653 -67759.6328 298.1434 -67541.7973 -67550.9407 299.2278 14.4167 47.6751 456216.1902 -11.3497 -10.9613 TCL: membrane dimensions at step 129500: {16.4057063366 -14.9998032076} TCL: Waters to push Up: 4453 4474 4594 4630 4834 4840 4888 4999 5020 5086 5281 5284 5482 5611 5740 5800 5827 5836 5968 9852 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16110 16221 18952 19018 19126 19132 19189 19270 19300 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25477 25804 25852 27397 27916 28291 30834 30867 30921 30945 32708 34717 36558 36642 36720 39217 40930 44644 45778 46585 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4651 4654 4681 4729 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5809 9855 9879 9906 10188 10350 10353 10371 10383 10461 10590 10596 10698 10722 10818 10821 10977 14913 14931 14994 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19678 19744 19834 20659 20764 21346 22462 22699 24979 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 129500 PRESSURE: 380500 143.308 -133.112 77.0497 282.19 -129.718 155.461 136.754 -32.3228 -147.337 GPRESSURE: 380500 148.752 -174.725 -48.7764 286.452 -35.988 258.136 96.5859 108.922 -175.798 PRESSAVG: 380500 43.0113 33.1578 -74.5435 358.066 121.219 187.713 -11.6664 187.521 0.41466 GPRESSAVG: 380500 45.1238 27.309 -86.5406 353.678 116.778 197.472 -2.06009 176.85 5.69121 TIMING: 380500 CPU: 3642.66, 0.028009/step Wall: 3642.66, 0.028009/step, 0.945303 hours remaining, 87816 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380500 2744.9588 11946.3577 6316.7873 241.5929 -122330.9899 1764.1124 718.3935 0.0000 30805.7302 -67793.0572 299.9816 -67578.5869 -67573.3916 298.8975 -44.5823 -21.0112 456811.2169 54.8818 55.8642 PRESSURE: 380550 42.1411 -59.9321 -169.304 206.094 492.575 239.58 -214.291 36.61 -161.709 GPRESSURE: 380550 49.4833 -8.87749 -185.631 322.783 423.977 195.071 -145.416 18.1869 -83.6859 PRESSAVG: 380550 -3.55609 -125.883 -53.2382 229.712 54.752 207.886 -18.2354 3.09868 -2.87065 GPRESSAVG: 380550 -3.6358 -116.845 -46.7381 235.124 49.9663 199.815 -29.7645 3.25073 4.45697 ENERGY: 380550 2771.5876 12004.1467 6305.0470 260.1874 -122581.2478 1936.5702 733.4191 0.0000 30857.6636 -67712.6262 300.4873 -67495.1363 -67501.7749 300.0198 124.3357 129.9249 456340.5464 16.1084 16.9292 TCL: membrane dimensions at step 129600: {16.3925441864 -14.9543181965} TCL: Waters to push Up: 4435 4630 4834 4840 4888 4999 5020 5086 5281 5284 5611 5737 5740 5800 5827 5968 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16110 16221 18952 19018 19126 19132 19189 19300 19390 19711 20071 20485 20545 20818 21124 23452 23800 25477 25804 25852 27397 27916 28144 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 44644 45778 46585 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4651 4654 4681 4729 4771 4777 4855 4966 4996 5068 5158 5221 5323 5404 5809 9855 9879 9906 9939 10188 10350 10353 10371 10383 10461 10590 10596 10698 10722 10818 10821 10977 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16074 16077 16083 19030 19060 19147 19177 19234 19246 19333 19357 19393 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 129600 PRESSURE: 380600 -197.593 174.992 142.898 234.247 -299.617 -7.16288 205.938 4.72643 246.964 GPRESSURE: 380600 -203.744 299.099 102.974 257.778 -273.337 17.4806 309.88 -12.2444 306.4 PRESSAVG: 380600 30.1423 13.6356 202.734 153.014 -64.0794 42.2731 174.808 -59.9092 -23.6431 GPRESSAVG: 380600 36.0752 12.748 203.129 144.027 -62.8569 30.3473 184.093 -56.9958 -30.0251 ENERGY: 380600 2860.5768 12006.6278 6325.4226 249.5698 -122437.1277 1931.6142 705.7127 0.0000 30723.7846 -67633.8191 299.1836 -67417.0197 -67420.0940 299.6685 -83.4156 -56.8937 457363.1186 -19.1934 -18.9356 PRESSURE: 380650 259.191 196.754 -352.691 303.529 -240.427 -101.772 6.36599 -192.048 285.783 GPRESSURE: 380650 350.903 258.471 -425.908 198.286 -289.29 -13.5332 -49.2378 -189.615 259.967 PRESSAVG: 380650 -31.3464 45.1061 -68.2422 126.48 -43.1002 -128.127 148.335 -174.372 -10.1901 GPRESSAVG: 380650 -27.8149 40.4296 -76.2846 142.856 -44.2743 -127.388 149.678 -178.886 -10.211 ENERGY: 380650 2810.2320 11949.0901 6249.8614 279.5485 -122214.4698 1623.1785 737.9544 0.0000 30940.4677 -67624.1370 301.2936 -67409.4771 -67401.8263 300.3371 101.5155 107.1937 457298.2558 -28.2122 -27.4334 TCL: membrane dimensions at step 129700: {16.38540982 -14.9297674208} TCL: Waters to push Up: 4435 4474 4594 4834 4840 4888 4999 5020 5086 5281 5284 5533 5611 5740 5800 5827 5836 5968 9852 9858 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15828 15882 15990 16029 16086 16110 16221 19018 19126 19132 19300 19390 19711 20485 20545 20818 21124 23452 23800 25804 25852 27397 27916 28291 30867 30921 30945 32708 34717 36720 39217 40930 44644 45778 46585 TCL: Waters to push Down: 4429 4468 4480 4537 4582 4585 4624 4651 4654 4681 4729 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5809 9855 9879 9906 10188 10350 10353 10371 10383 10461 10590 10596 10698 10722 10818 10821 10977 14913 14931 14955 14994 15066 15150 15288 15357 15396 15420 15486 15489 15522 15552 15615 15618 16068 16077 16083 19030 19060 19147 19177 19234 19246 19333 19357 19393 19678 19744 19771 19834 20659 20764 21346 22462 22699 24403 24979 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 129700 PRESSURE: 380700 -49.317 79.3309 -99.2714 203.124 -418.531 303.533 231.536 168.891 618.077 GPRESSURE: 380700 -70.722 55.9618 -201.17 20.7512 -420.784 319.748 351.98 32.6637 692.548 PRESSAVG: 380700 90.986 89.4363 -200.589 207.982 -133.686 -70.2273 185.869 -193.523 46.8771 GPRESSAVG: 380700 90.2314 97.9227 -198.214 195.761 -138.986 -57.9912 192.306 -196.218 48.6686 ENERGY: 380700 2797.0629 11909.9220 6333.9345 243.1459 -122283.7978 1787.6855 744.1290 0.0000 30863.9504 -67603.9674 300.5485 -67390.3882 -67377.9993 301.4492 50.0763 67.0139 457451.4047 1.3923 -0.0286 PRESSURE: 380750 -508.728 155.338 -211.736 255.745 -65.4873 70.3424 -64.5302 227.326 -147.862 GPRESSURE: 380750 -387.245 131.573 -206.069 363.418 -65.0004 27.1776 -124.871 313.014 -204.026 PRESSAVG: 380750 -25.5103 -133.586 -177.948 7.30604 -0.0852192 46.6993 -22.549 59.1999 -24.3485 GPRESSAVG: 380750 -23.9069 -134.016 -177.973 11.6952 3.11942 39.0535 -27.02 49.4979 -27.0652 ENERGY: 380750 2804.8520 12049.9809 6332.1466 266.2755 -122312.0957 1806.3024 740.0259 0.0000 30825.9659 -67486.5465 300.1786 -67275.3470 -67255.5764 299.4041 -240.6924 -218.7572 457148.9740 -16.6480 -15.9509 TCL: membrane dimensions at step 129800: {16.4209537102 -14.9837358191} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5482 5533 5611 5740 5800 5827 5836 5968 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15828 15882 15990 16029 16086 16110 16221 18952 19018 19126 19132 19189 19300 19390 20485 20545 20818 21124 23452 23800 25477 25804 25852 25921 27397 27916 28144 28291 30834 30867 30921 30945 32708 36558 36642 36720 39217 40930 44644 45778 46585 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4729 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5809 9855 9879 9906 9939 10188 10350 10353 10371 10383 10461 10590 10617 10698 10722 10818 10821 14913 14931 14955 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16074 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19678 19744 19771 19834 20659 20764 21346 22462 22699 24979 25849 26497 26746 27346 28240 30876 30882 30897 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 129800 PRESSURE: 380800 87.0984 136.923 146.683 65.8645 651.049 -131.725 -61.479 -12.4919 -99.4595 GPRESSURE: 380800 105.162 109.13 169.594 37.8966 643.124 -157.725 -21.9957 94.7191 -16.1023 PRESSAVG: 380800 134.343 -13.5868 -139.474 -13.127 1.64806 -176.591 -150.945 23.989 -113.882 GPRESSAVG: 380800 131.873 -16.8824 -133.061 -7.86085 3.001 -173.334 -149.141 33.1041 -110.023 ENERGY: 380800 2803.3690 12147.2556 6316.7533 279.6661 -122492.9366 1869.7767 733.9207 0.0000 30843.7230 -67498.4722 300.3516 -67277.8932 -67294.3446 300.8711 212.8959 244.0612 456838.4489 7.3698 8.2838 PRESSURE: 380850 -263.935 168.394 336.818 -26.962 -111.053 171.259 77.6148 74.9648 -435.113 GPRESSURE: 380850 -213.409 191.708 286.693 101.494 -22.3828 195.926 115.513 116.728 -525.639 PRESSAVG: 380850 -88.4982 299.795 171.966 161.33 27.3327 0.51971 -64.0241 -32.4976 -72.8788 GPRESSAVG: 380850 -81.9237 290.427 171.39 168.388 32.6178 -2.18767 -75.2288 -20.8432 -80.1983 ENERGY: 380850 2787.9217 12168.7492 6294.2336 245.0920 -122138.6653 1639.2110 747.1817 0.0000 30794.2767 -67461.9994 299.8701 -67248.6270 -67239.7243 300.1936 -270.0334 -253.8099 457887.8927 -44.6815 -43.1681 TCL: membrane dimensions at step 129900: {16.4267335059 -14.9832779046} TCL: Waters to push Up: 4435 4594 4630 4768 4834 4840 4888 4900 4999 5020 5281 5284 5482 5533 5611 5737 5740 5800 5827 5836 5968 9852 9858 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14970 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16110 16221 16227 18952 19018 19126 19132 19189 19390 19636 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27916 28144 30867 30921 30945 32708 36558 36642 36720 39217 40930 44644 45778 46585 TCL: Waters to push Down: 4468 4480 4537 4582 4585 4624 4651 4654 4681 4729 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5809 9855 9879 9906 9939 10188 10350 10353 10371 10383 10461 10590 10617 10698 10722 10818 10821 14913 14931 14949 14955 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 16032 16068 16077 16083 19030 19060 19147 19177 19234 19246 19333 19357 19393 19411 19468 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25849 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39715 39829 43387 43858 TCL: Reassign waters to push at step: 129900 PRESSURE: 380900 -234.13 237.355 -261.376 -37.564 53.9385 -18.7264 -356.317 175.571 -468.482 GPRESSURE: 380900 -236.785 229.126 -141.563 -13.8739 15.869 -25.4227 -210.887 123.153 -373.326 PRESSAVG: 380900 98.6614 189.137 50.2643 -25.8826 82.1828 21.1093 -126.741 92.3113 19.6346 GPRESSAVG: 380900 94.2352 200.637 47.1329 -27.762 78.6528 22.8818 -116.827 82.6487 21.3472 ENERGY: 380900 2769.9182 12109.5343 6355.1432 276.7993 -122485.0655 1938.6886 758.7869 0.0000 30902.0486 -67374.1465 300.9195 -67154.1985 -67171.4866 301.2201 -216.2245 -198.0809 457477.5730 66.8263 64.7451 PRESSURE: 380950 141.904 99.3028 27.0678 108.271 344.96 -34.0138 -157.142 -57.6116 291.312 GPRESSURE: 380950 89.6328 153.243 -129.096 129.95 424.346 -113.491 -108.748 -50.4541 320.229 PRESSAVG: 380950 74.4748 200.667 9.52119 81.9494 -61.5063 -59.0927 -106.782 61.9489 84.2751 GPRESSAVG: 380950 64.093 194.787 3.88113 82.1375 -57.4194 -62.6346 -101.036 59.1221 90.0457 ENERGY: 380950 2713.7008 12041.2031 6313.0404 260.4431 -122408.4179 1952.3787 727.6871 0.0000 30950.3814 -67449.5831 301.3902 -67234.1490 -67228.9143 301.4054 259.3920 278.0693 457767.7434 32.4145 32.2398 TCL: membrane dimensions at step 130000: {16.4741964442 -15.0196410865} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5611 5740 5800 5827 5836 5968 9852 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14970 15054 15120 15165 15225 15324 15633 15804 15882 15990 16053 16086 16110 16221 16227 19018 19126 19132 19189 19300 19390 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27916 28144 28291 30867 30921 30945 32708 34717 36558 36720 39217 40930 44644 45778 46585 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4729 4741 4771 4777 4789 4855 4939 4966 4996 5068 5158 5221 5323 5404 5554 5569 5809 9855 9879 9906 9939 10188 10350 10353 10371 10383 10455 10461 10590 10596 10698 10722 10818 10821 10977 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19468 19678 19744 19771 19834 20659 20764 21346 22462 22699 24403 24928 24979 25849 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 TCL: Reassign waters to push at step: 130000 PRESSURE: 381000 -534.697 -143.335 216.603 80.2288 -651.726 -233.595 368.573 -417.504 -249.248 GPRESSURE: 381000 -479.332 -8.22136 327.099 69.3446 -568.446 -205.276 399.182 -335.666 -292.869 PRESSAVG: 381000 -68.9062 -5.03021 2.13244 131.153 23.0996 -73.5858 -30.5472 -210.248 42.2041 GPRESSAVG: 381000 -58.8586 16.439 11.5987 129.416 18.5595 -81.1339 -40.5734 -203.671 34.1845 TIMING: 381000 CPU: 3656.66, 0.0280148/step Wall: 3656.66, 0.0280148/step, 0.941609 hours remaining, 87959 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 381000 2822.0335 12037.8181 6353.5377 270.3020 -122553.7387 2029.2296 730.7591 0.0000 30816.5888 -67493.4699 300.0873 -67278.0911 -67273.1538 300.6952 -478.5569 -446.8824 458268.2855 -1.2008 -2.0382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 381000 WRITING COORDINATES TO DCD FILE AT STEP 381000 WRITING COORDINATES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 381050 949.029 74.4601 -127.778 216.057 -139.046 -131.041 289.265 200.214 195.751 GPRESSURE: 381050 866.461 64.0589 -179.085 89.6379 -90.9266 -146.265 387.06 173.369 300.311 PRESSAVG: 381050 -14.1645 -112.72 92.0456 97.2658 -39.9643 -163.082 423.905 -28.9267 -52.3742 GPRESSAVG: 381050 -22.606 -133.002 97.2596 91.7148 -37.903 -151.556 425.711 -36.5275 -50.5323 ENERGY: 381050 2786.9823 11950.8007 6370.8454 233.3350 -122418.9158 1896.8200 738.5283 0.0000 30958.8710 -67482.7331 301.4729 -67268.2164 -67260.4799 299.9984 335.2447 358.6153 457940.3191 -35.5010 -37.0138 TCL: membrane dimensions at step 130100: {16.4839289486 -15.0155798464} TCL: Waters to push Up: 4435 4474 4594 4630 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5482 5611 5740 5800 5827 5836 5905 5968 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16221 16227 18952 19018 19126 19132 19189 19270 19300 19390 19711 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27916 28144 28291 30867 30921 30945 32708 36558 36720 39217 40930 44644 45778 46585 TCL: Waters to push Down: 4468 4480 4537 4582 4585 4624 4651 4654 4681 4729 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5809 9855 9879 9906 9939 10188 10350 10353 10371 10383 10455 10461 10590 10596 10698 10722 10818 10821 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16068 16077 16083 19030 19060 19147 19177 19234 19246 19333 19357 19393 19411 19678 19744 19771 19834 19933 20659 20764 21346 22462 22699 24979 25849 26110 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 TCL: Reassign waters to push at step: 130100 PRESSURE: 381100 -622.061 199.421 -182.794 78.249 -467.031 150.109 -61.2365 380.318 321.916 GPRESSURE: 381100 -463.937 157.034 -157.293 142.736 -511.82 35.6031 59.3997 314.322 261.721 PRESSAVG: 381100 105.185 107.662 -168.069 81.26 109.114 -147.051 134.522 179.7 47.4597 GPRESSAVG: 381100 105.168 108.592 -173.741 85.0402 100.331 -138.569 138.624 173.998 45.7025 ENERGY: 381100 2831.5442 12112.3829 6355.8880 262.4548 -122545.3103 1973.8848 732.8090 0.0000 30849.8551 -67426.4914 300.4113 -67209.1841 -67214.9510 300.8030 -255.7253 -238.0122 458689.9922 87.2531 83.7339 PRESSURE: 381150 -655.187 251.572 -117.396 203.022 -303.347 -179.507 -399.243 -91.6217 178.611 GPRESSURE: 381150 -634.579 243.414 -60.4934 159.901 -136.773 -53.029 -308.219 -125.384 108.123 PRESSAVG: 381150 -38.5593 179.561 108.556 54.921 -126.724 -103.723 -1.64279 72.2608 -94.3566 GPRESSAVG: 381150 -39.2333 181.419 112.306 58.6668 -118.141 -109.648 -14.2195 76.3466 -98.6548 ENERGY: 381150 2776.9618 11942.9475 6309.8237 272.7204 -122171.6718 1840.8712 727.0386 0.0000 30771.5518 -67529.7569 299.6488 -67314.1204 -67315.0466 299.4456 -259.9743 -221.0764 459304.7924 -86.5467 -85.3430 TCL: membrane dimensions at step 130200: {16.4617530984 -14.9860718706} TCL: Waters to push Up: 4435 4474 4630 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5482 5611 5740 5800 5827 5836 5968 9852 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16221 16227 18952 19018 19126 19132 19189 19300 19390 19711 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 27916 28144 28291 30867 30921 30945 32708 36558 36720 39217 40930 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4468 4480 4537 4582 4585 4624 4651 4654 4681 4729 4741 4771 4777 4855 4939 4966 4996 5068 5158 5182 5221 5323 5404 5569 5584 5809 9855 9879 9906 10188 10350 10353 10383 10455 10461 10590 10698 10818 10821 14913 14931 14994 15150 15288 15357 15396 15420 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19234 19246 19333 19357 19393 19678 19744 19771 19834 20659 20764 21346 22462 22699 24979 25849 26497 27346 28240 30876 30882 30897 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 40126 43387 43858 46924 TCL: Reassign waters to push at step: 130200 PRESSURE: 381200 94.2691 -199.867 -21.6877 158.111 63.746 161.699 -277.275 -8.99384 -537.746 GPRESSURE: 381200 -106.203 -208.851 61.1368 273.875 102.736 191.712 -168.036 4.3568 -276.482 PRESSAVG: 381200 -63.6711 4.74328 119.76 161.484 4.30634 4.51653 -188.256 -59.185 -94.2472 GPRESSAVG: 381200 -64.8313 -7.57667 119.083 155.891 -0.685294 -2.40373 -182.009 -54.0968 -91.8333 ENERGY: 381200 2736.5282 11914.5571 6290.7909 251.3015 -122118.1981 1775.4205 732.5415 0.0000 30946.7455 -67470.3128 301.3548 -67255.7365 -67255.0830 300.3581 -126.5768 -93.3164 458503.8342 -51.2040 -52.4500 PRESSURE: 381250 -369.939 -195.682 171.145 120.869 -40.8482 -129.931 349.048 -401.984 173.731 GPRESSURE: 381250 -247.668 -216.461 54.2472 78.1098 -43.2772 -54.1623 366.49 -589.297 92.398 PRESSAVG: 381250 -16.2749 -82.8885 97.5486 273.338 5.75081 68.3132 26.1232 -198.846 -11.1288 GPRESSAVG: 381250 -21.6867 -80.1614 89.09 273.805 1.86148 61.9477 23.828 -203.354 -4.28507 ENERGY: 381250 2767.7650 11988.5138 6332.6522 247.3415 -122322.6859 1919.1199 731.9937 0.0000 30852.1267 -67483.1732 300.4334 -67269.4740 -67266.1580 300.1662 -79.0190 -66.1825 458689.2220 -7.2176 -8.0368 TCL: membrane dimensions at step 130300: {16.4566905361 -14.9833834691} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5482 5611 5740 5800 5827 5836 5905 5968 9852 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14928 15030 15054 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16215 16221 16227 19018 19126 19132 19270 19300 19390 19528 19711 20071 20485 20545 20818 23452 23800 25717 25804 25852 27397 27916 28144 28291 30867 30921 30945 32708 36558 36642 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4702 4729 4741 4771 4777 4855 4939 4966 4996 5068 5158 5182 5221 5323 5404 5569 5584 5809 9855 9879 9906 9939 10188 10350 10353 10371 10383 10455 10461 10596 10617 10698 10722 10818 10821 10977 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19468 19558 19678 19717 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25849 26368 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 39331 39643 39715 39829 40126 43387 43858 46924 TCL: Reassign waters to push at step: 130300 PRESSURE: 381300 -258.999 440.948 -109.315 647.477 -512.339 506.709 493.801 491.937 180.183 GPRESSURE: 381300 -180.757 252.718 -178.619 642.14 -452.908 558.296 483.271 471.271 142.876 PRESSAVG: 381300 10.0832 -159.01 -279.03 106.772 76.6196 307.228 146.63 149.901 28.2653 GPRESSAVG: 381300 19.6609 -162.48 -276.476 115.671 74.8731 324.467 140.943 147.161 20.3816 ENERGY: 381300 2813.0391 11938.0375 6348.0860 270.5978 -122382.6260 1783.3705 734.9442 0.0000 31060.0518 -67434.4991 302.4581 -67221.4068 -67213.4063 300.5953 -197.0515 -163.5961 458623.2598 38.3227 38.3052 PRESSURE: 381350 257.281 -68.4614 -271.031 -187.965 230.192 80.5548 228.855 398.643 -322.749 GPRESSURE: 381350 234.963 -90.0928 -331.737 -207.636 265.358 150.891 211.116 439.448 -312.478 PRESSAVG: 381350 -32.9746 71.7644 -387.415 91.0808 -3.56388 340.797 180.53 477.834 -52.7403 GPRESSAVG: 381350 -40.6391 61.9383 -385.581 87.7062 3.47064 330.614 193.016 480.928 -49.663 ENERGY: 381350 2763.3744 12069.1931 6334.5273 275.8129 -122184.9425 1674.8998 733.9898 0.0000 30793.1502 -67539.9949 299.8591 -67328.3907 -67314.9126 300.1871 54.9080 62.6144 457648.5569 -29.7596 -28.9438 TCL: membrane dimensions at step 130400: {16.457686189 -15.0042276067} TCL: Waters to push Up: 4435 4630 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5482 5611 5740 5800 5827 5836 9852 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16221 16227 18952 19018 19126 19132 19189 19270 19300 19390 19528 19711 20398 20485 20545 20818 21124 23452 23800 25717 25804 25852 25921 27397 27916 27976 28144 28291 30867 30921 30945 32708 36558 36642 36720 39217 40930 43003 44230 44644 45778 46585 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4729 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5584 5809 9855 9879 9906 9939 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 10821 10977 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19468 19558 19678 19744 19771 19834 20659 20764 21346 22462 22699 24979 25456 25849 26110 26368 26497 26746 27346 28240 30792 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 46924 TCL: Reassign waters to push at step: 130400 PRESSURE: 381400 -487.237 -183.027 2.67234 -187.791 98.4367 -451.974 -4.02104 -191.001 -251.151 GPRESSURE: 381400 -362.537 -301.933 28.856 -114.591 32.3562 -468.954 58.4412 91.1356 -228.826 PRESSAVG: 381400 8.85175 57.4425 -182.221 -16.6381 -70.8616 32.937 73.5887 412.278 -126.572 GPRESSAVG: 381400 8.90366 68.9419 -192.241 -22.2489 -72.8304 32.5634 67.7433 418.226 -126.081 ENERGY: 381400 2824.5181 12224.6385 6348.9447 261.1895 -122351.5849 1766.3786 721.6948 0.0000 30617.1087 -67587.1119 298.1448 -67373.7736 -67366.0509 298.6799 -213.3170 -186.3356 457689.8329 -62.8606 -63.3360 PRESSURE: 381450 185.748 -91.6055 -296.422 165.626 10.9077 43.2944 -353.933 26.9508 476.017 GPRESSURE: 381450 126.957 -60.6856 -94.5337 176.636 93.0848 -24.2885 -216.418 -75.3956 521.572 PRESSAVG: 381450 17.1342 6.04441 352.065 119.571 -19.174 -35.9163 257.968 73.3198 39.4432 GPRESSAVG: 381450 26.977 3.36701 358.109 134.388 -25.0663 -48.6266 260.283 79.4787 40.3694 ENERGY: 381450 2819.5098 12049.8269 6260.4851 266.6058 -122612.4803 2145.7813 782.9609 0.0000 30617.5523 -67669.7581 298.1491 -67452.2223 -67461.9426 299.6609 224.2243 247.2044 457096.3953 12.4678 14.0934 TCL: membrane dimensions at step 130500: {16.4910396458 -15.0030462311} TCL: Waters to push Up: 4435 4630 4834 4840 4888 4900 4999 5020 5086 5281 5284 5482 5533 5611 5737 5740 5800 5827 5836 5905 9852 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15120 15165 15225 15324 15633 15804 15882 15990 16029 16053 16086 16110 16221 16227 19018 19126 19132 19270 19300 19390 19528 19711 19837 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27916 27976 28291 30867 30921 30945 32708 36558 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4444 4480 4537 4582 4585 4624 4651 4654 4681 4729 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5584 5716 5809 9855 9879 9906 9939 10188 10350 10353 10383 10461 10590 10596 10698 10818 10821 10977 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19411 19468 19558 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25456 25849 26110 26368 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 37273 38086 38197 39331 39643 39715 39829 43387 43858 46924 TCL: Reassign waters to push at step: 130500 PRESSURE: 381500 490.404 190.885 188.112 271.651 211.776 370.609 260.651 203.659 108.432 GPRESSURE: 381500 578.977 269.333 134.123 170.621 205.774 366.699 240.116 168.255 149.963 PRESSAVG: 381500 -89.2786 -40.1948 156.724 138.105 -44.7972 29.6247 202.947 -149.864 -109.103 GPRESSAVG: 381500 -100.487 -39.1966 149.109 126.963 -47.3136 44.1665 207.039 -156.955 -98.5326 TIMING: 381500 CPU: 3670.66, 0.0279944/step Wall: 3670.66, 0.0279944/step, 0.937035 hours remaining, 87910 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 381500 2815.3827 11977.7096 6308.5540 268.3889 -122855.4726 2244.6633 723.3700 0.0000 30858.2911 -67659.1131 300.4934 -67443.7196 -67446.5068 300.1586 270.2041 311.5713 456771.0091 -81.0596 -82.1111 PRESSURE: 381550 -167.43 -234.028 -176.659 -183.276 216.442 -58.0116 13.9511 62.5305 11.508 GPRESSURE: 381550 -158.56 -82.5273 -87.8985 -117.559 198.135 10.0731 171.318 169.085 90.3611 PRESSAVG: 381550 30.024 66.5736 -130.217 84.1567 130.611 -40.2317 -50.6083 -45.1566 83.5761 GPRESSAVG: 381550 30.1989 60.7948 -123.195 78.7776 139.692 -42.8433 -51.3788 -43.0954 81.8923 ENERGY: 381550 2787.8755 12062.2693 6394.0415 233.6716 -122381.0706 1890.6473 719.5280 0.0000 30682.2928 -67610.7447 298.7796 -67397.5404 -67393.1417 299.5908 20.1735 43.3120 457993.9307 81.4037 83.9277 TCL: membrane dimensions at step 130600: {16.5270420987 -15.0018383658} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4999 5020 5281 5284 5329 5482 5533 5611 5740 5800 5827 5836 5905 9852 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15120 15165 15324 15633 15804 15882 15990 16029 16086 16110 16215 16221 16227 19018 19126 19132 19189 19270 19300 19390 19711 19837 20398 20485 20545 20818 23452 23800 25804 25852 27397 27916 28144 30834 30867 30921 30945 32708 34744 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4444 4480 4537 4582 4585 4624 4651 4654 4681 4771 4777 4789 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5584 5716 5809 9879 9906 9939 10188 10350 10353 10383 10461 10590 10596 10698 10818 10821 10977 14913 14931 14955 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 16032 16068 16077 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19468 19558 19678 19717 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25849 26110 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 46924 TCL: Reassign waters to push at step: 130600 PRESSURE: 381600 44.0568 47.1631 22.6097 231.84 -582.473 -202.417 269.832 221.778 -392.325 GPRESSURE: 381600 121.499 4.9817 -124.358 302.71 -540.136 -198.684 70.9367 147.772 -479.302 PRESSAVG: 381600 -16.1103 -17.1659 -261.322 115.581 -67.1242 -183.478 -26.9636 92.8672 29.2359 GPRESSAVG: 381600 -9.67579 -14.2612 -251.991 120.17 -64.2257 -190.496 -36.6244 104.415 18.8923 ENERGY: 381600 2776.8623 12076.4766 6325.5081 256.5847 -122183.6935 1734.0371 737.7347 0.0000 30596.7101 -67679.7798 297.9462 -67462.6029 -67467.4580 298.8156 -310.2472 -299.3131 458620.9559 -17.9996 -18.3364 PRESSURE: 381650 -322.558 -226.236 183.438 -101.208 -89.6316 -187.412 95.9869 237.872 -289.399 GPRESSURE: 381650 -175.841 -347.245 103.15 -196.19 -115.152 -129.032 -31.1665 179.618 -340.544 PRESSAVG: 381650 -73.176 -155.275 -40.3828 -3.12844 11.2393 -135.381 41.4848 300.818 21.043 GPRESSAVG: 381650 -74.7963 -158.53 -64.5036 0.959243 10.4596 -130.63 29.6921 294.128 26.2567 ENERGY: 381650 2786.5598 11992.4734 6356.7365 261.2609 -122565.9032 1892.2585 721.4864 0.0000 30875.0125 -67680.1150 300.6563 -67463.9184 -67467.1793 299.6644 -233.8627 -210.5125 458008.2442 -13.6312 -12.6933 TCL: membrane dimensions at step 130700: {16.5367388371 -14.9725838297} TCL: Waters to push Up: 4435 4474 4594 4630 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5482 5533 5611 5737 5740 5800 5827 5836 9852 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16110 16221 16227 18952 19018 19126 19132 19189 19270 19300 19390 19711 20071 20398 20485 20545 20818 21124 23452 23800 25717 25804 25852 27397 27916 28144 30867 30921 30945 32708 34744 36558 36642 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4480 4537 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5584 5716 5809 9855 9879 9906 10188 10350 10353 10383 10455 10461 10590 10596 10617 10698 10818 10821 10977 14913 14931 14955 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19234 19246 19333 19357 19393 19468 19558 19678 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25849 26110 26368 26497 27346 28240 30876 30882 32765 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 46924 TCL: Reassign waters to push at step: 130700 PRESSURE: 381700 -98.6025 -328.317 300.918 -77.2499 -78.4659 303.259 305.201 267.981 -285.057 GPRESSURE: 381700 -99.8145 -267.897 409.024 -56.4744 75.1422 429.804 379.553 126.175 -354.123 PRESSAVG: 381700 9.74954 -155.483 137.383 9.06132 20.5714 -98.9084 79.7305 117.418 -11.1285 GPRESSAVG: 381700 11.5925 -153.401 152 0.310916 15.2959 -103.163 100.886 115.561 -16.1271 ENERGY: 381700 2738.2207 11954.4357 6312.9350 251.0335 -122362.7640 1838.9085 724.8741 0.0000 30862.1840 -67680.1725 300.5313 -67466.7887 -67457.2474 300.1316 -154.0417 -126.2651 458307.3113 6.3975 3.5871 PRESSURE: 381750 -216.534 -283.038 425.805 -3.04741 8.82831 -34.2782 618.861 -96.3497 238.184 GPRESSURE: 381750 -148.073 -163.429 244.485 -63.8805 -24.6215 -34.7568 587.141 -161.121 176.446 PRESSAVG: 381750 88.3418 -115.929 278.186 158.132 -7.3581 16.8653 353.685 -161.368 -4.27135 GPRESSAVG: 381750 84.7115 -105.754 280.602 155.799 -6.22467 20.2505 348.424 -165.631 -1.78021 ENERGY: 381750 2766.4619 11981.8208 6301.3377 262.7424 -122402.4374 1967.2171 715.5468 0.0000 30760.5528 -67646.7579 299.5417 -67435.3534 -67419.8382 299.2496 10.1596 1.2505 458603.8805 25.5708 25.5689 TCL: membrane dimensions at step 130800: {16.5145009586 -14.9766774325} TCL: Waters to push Up: 4435 4474 4594 4630 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5482 5533 5611 5740 5800 5827 5836 5968 9852 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16110 16221 16227 19018 19126 19132 19189 19270 19300 19390 19711 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 27397 27916 28291 30834 30867 30921 30945 32708 34744 36558 36642 36720 39217 40930 43003 44230 44644 45778 46585 TCL: Waters to push Down: 4480 4537 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5584 5809 9855 9879 9906 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 10821 10977 14913 14931 14955 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15849 16032 16068 16077 16083 19030 19060 19147 19177 19234 19246 19333 19357 19393 19468 19558 19678 19717 19744 19771 19813 19834 20764 21346 22462 22699 24979 25849 26110 26368 26497 27346 28240 30876 30882 32765 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 45253 46924 TCL: Reassign waters to push at step: 130800 PRESSURE: 381800 410.097 -429.273 161.882 -222.875 174.476 376.303 355.388 539.629 19.3721 GPRESSURE: 381800 509.373 -531.409 225.724 -430.045 132.309 143.189 168.857 483.569 41.0939 PRESSAVG: 381800 -113.838 -153.483 271.656 121.168 11.6698 -152.935 525.096 -42.5766 -12.2027 GPRESSAVG: 381800 -114.137 -150.739 269.154 118.237 16.9462 -145.888 520.927 -55.5238 -21.0137 ENERGY: 381800 2764.1757 12072.2417 6294.6732 259.1629 -122577.5925 1998.3000 714.5015 0.0000 30760.2816 -67714.2560 299.5390 -67496.6860 -67504.4700 298.4989 201.3150 227.5919 457678.8434 -38.1236 -39.4015 PRESSURE: 381850 -142.684 -62.8054 -84.4573 -35.7009 744.504 -679.805 -35.5166 -345.855 41.7679 GPRESSURE: 381850 -198.079 162.921 -52.8925 -75.6048 606.344 -564.85 -8.52869 -270.696 251.243 PRESSAVG: 381850 -0.0166564 15.1428 -172.468 140.274 58.6754 -33.7299 -32.0862 211.131 3.64929 GPRESSAVG: 381850 -0.839358 8.57802 -175.973 146.984 48.4998 -48.6219 -30.4287 218.14 10.3009 ENERGY: 381850 2721.8699 11904.6294 6355.6041 268.3952 -122489.0268 1909.8866 730.1286 0.0000 30962.3632 -67636.1499 301.5069 -67424.2978 -67408.6390 299.5932 214.5294 219.8363 458406.2872 20.7693 19.3204 TCL: membrane dimensions at step 130900: {16.4758038304 -15.0174946551} TCL: Waters to push Up: 4435 4474 4594 4630 4834 4840 4888 4900 4999 5020 5281 5284 5482 5533 5611 5740 5800 5827 5836 5905 5968 9852 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15165 15225 15324 15633 15804 15882 15990 16029 16086 16221 16227 18952 19018 19126 19132 19189 19300 19390 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 27397 27916 28144 30867 30921 30945 32708 34744 36720 39217 40930 43003 44230 44644 45778 46585 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5584 5809 9855 9879 10188 10350 10383 10455 10461 10590 10596 10617 10698 10818 10821 14913 14931 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19468 19558 19678 19717 19744 19771 19813 19834 20659 20764 21346 22462 22699 24928 24979 25456 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43858 46924 TCL: Reassign waters to push at step: 130900 PRESSURE: 381900 -430.915 30.666 231.088 -31.2342 186.949 220.343 -149.464 605.305 -7.52268 GPRESSURE: 381900 -420.04 99.122 223.458 -57.2513 232.506 242.713 -287.771 462.745 -52.9142 PRESSAVG: 381900 -60.8224 66.425 158.672 41.2273 19.0974 -94.0181 -6.13551 326.963 -26.1385 GPRESSAVG: 381900 -67.7241 79.383 161.964 39.7609 31.3879 -90.9788 -9.65046 326.492 -30.3552 ENERGY: 381900 2732.4854 12182.9739 6292.9870 253.8833 -122216.5193 1761.9597 709.1035 0.0000 30815.7013 -67467.4252 300.0787 -67253.3890 -67248.3003 300.1827 -83.8295 -80.1493 458647.7322 -22.6212 -22.2305 PRESSURE: 381950 271.304 510.281 178.144 669.065 172.053 -297.042 -331.856 -70.8692 776.259 GPRESSURE: 381950 334.184 376.317 210.365 599.972 171.293 -283.616 -434.358 56.5586 795.628 PRESSAVG: 381950 23.3186 5.46199 284.381 71.1075 18.1821 -88.8658 -202.484 240.043 -18.2882 GPRESSAVG: 381950 39.9865 -14.3252 280.954 72.7357 7.67378 -82.3848 -201.728 239.366 -26.6833 ENERGY: 381950 2741.9284 12047.1219 6407.8487 245.2355 -122525.3236 1986.4663 702.5532 0.0000 30959.8939 -67434.2759 301.4828 -67217.6364 -67220.6411 300.4401 406.5386 433.7013 457957.8201 7.7375 6.9923 TCL: membrane dimensions at step 131000: {16.474627537 -15.0069686805} TCL: Waters to push Up: 4435 4474 4594 4630 4834 4840 4888 4900 4999 5020 5281 5284 5329 5482 5533 5611 5737 5740 5800 5827 5836 9858 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15165 15225 15324 15633 15804 15882 15990 16086 16215 16221 16227 18952 19018 19126 19132 19189 19300 19390 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 25921 27397 27916 28144 30834 30867 30921 30945 32708 34744 36558 36642 36720 39217 40930 43003 44230 44644 45778 46585 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5158 5221 5323 5404 5569 5632 5809 9855 9879 9906 10188 10350 10353 10383 10455 10461 10590 10596 10617 10698 10722 10818 10821 10977 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19021 19030 19060 19147 19177 19195 19234 19246 19333 19357 19468 19558 19678 19717 19744 19771 19813 19834 20659 20764 21346 22462 22699 24403 24928 24979 25423 25456 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 TCL: Reassign waters to push at step: 131000 PRESSURE: 382000 126.223 -155.318 -174.388 -57.9114 -120.256 71.1176 -350.218 -227.117 281.434 GPRESSURE: 382000 97.3178 -120.175 -174.791 -40.4771 -42.3143 117.803 -341.704 -305.51 384.773 PRESSAVG: 382000 -124.504 150.65 253.687 278.391 -65.0632 -71.5668 -68.9809 -123.632 62.8014 GPRESSAVG: 382000 -139.472 172.062 255.388 270.689 -59.6593 -69.2423 -69.5095 -118.474 75.4665 TIMING: 382000 CPU: 3684.64, 0.0279535/step Wall: 3684.64, 0.0279535/step, 0.931784 hours remaining, 87977 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 382000 2762.6669 11995.5263 6420.1875 259.8705 -122155.9377 1804.3735 727.8950 0.0000 30738.7661 -67446.6518 299.3295 -67233.1828 -67225.4525 299.8904 95.8004 146.5923 457758.7864 -42.2554 -41.2215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 382000 WRITING COORDINATES TO DCD FILE AT STEP 382000 WRITING COORDINATES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 382050 -39.1787 61.0403 -248.961 336.079 537.242 52.8873 -121.063 -275.98 707.453 GPRESSURE: 382050 -32.022 -10.068 -184.43 179.331 501.8 22.9659 0.923 -239.518 822.646 PRESSAVG: 382050 71.5036 -116.163 -115.243 81.0923 -36.8354 125.473 -115.669 -223.976 -68.6373 GPRESSAVG: 382050 72.063 -119.56 -127.677 78.1287 -33.4545 121.053 -116.099 -222.261 -66.7892 ENERGY: 382050 2777.2065 12012.1498 6395.9954 252.2681 -122466.5907 1946.9653 732.5880 0.0000 30977.9153 -67371.5023 301.6583 -67155.7903 -67158.3283 300.1416 401.8387 430.8082 457434.6280 -11.3230 -9.3936 TCL: membrane dimensions at step 131100: {16.4627428205 -15.0054407704} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4999 5020 5086 5218 5281 5284 5329 5482 5533 5611 5740 5800 5827 5836 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14928 14982 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16221 16227 18952 19018 19126 19132 19135 19189 19300 19390 19711 19837 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 27397 27916 28144 30867 30945 32708 34744 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4702 4741 4777 4789 4855 4939 4966 4996 5068 5158 5221 5323 5404 5809 9855 9879 9906 9939 10188 10350 10353 10383 10455 10461 10596 10698 10818 10821 10977 14913 14931 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 19021 19030 19060 19147 19195 19234 19246 19333 19357 19393 19468 19558 19678 19717 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 37273 38086 38197 39331 39643 39715 39829 40060 43387 43858 45253 46924 TCL: Reassign waters to push at step: 131100 PRESSURE: 382100 336.763 -269.166 200.752 -234.285 166.509 17.4703 205.099 33.1151 -270.41 GPRESSURE: 382100 396.127 -181.099 310.326 -187.14 225.399 76.0048 70.3459 -85.603 -343.208 PRESSAVG: 382100 -1.7999 -155.528 41.3711 24.6905 45.2138 132.725 83.9944 -49.6425 -2.25288 GPRESSAVG: 382100 8.56869 -161.438 45.3254 26.6308 42.9722 138.972 87.1227 -56.594 -7.70769 ENERGY: 382100 2738.9728 12026.6439 6439.9369 247.3670 -122387.8961 2035.1421 716.2932 0.0000 30756.6271 -67426.9131 299.5034 -67212.2557 -67209.5098 300.3158 77.6208 92.7727 457480.8776 13.7203 14.6111 PRESSURE: 382150 433.233 336.26 89.0116 48.6062 310.679 -80.4602 -117.831 337.515 -65.4229 GPRESSURE: 382150 402.76 404.661 95.5215 33.5785 453.945 -111.477 -259.748 246.697 -115.36 PRESSAVG: 382150 36.2641 140.389 210.514 11.5433 -37.9856 -89.1609 105.4 95.0346 -49.6327 GPRESSAVG: 382150 36.9312 146.212 219.216 12.8802 -35.3479 -97.5117 97.5016 94.9416 -46.6909 ENERGY: 382150 2747.6799 11867.2132 6397.2084 292.2640 -122287.9037 1792.9075 734.7092 0.0000 31082.7166 -67373.2048 302.6788 -67162.2832 -67149.6233 301.2743 226.1631 247.1153 456818.8269 -17.1181 -15.0359 TCL: membrane dimensions at step 131200: {16.4840151326 -14.990639528} TCL: Waters to push Up: 4435 4474 4594 4630 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5611 5740 5800 5827 5836 5968 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15165 15225 15324 15345 15633 15804 15882 15990 16029 16086 16110 16215 16221 16227 18952 19018 19126 19132 19189 19300 19390 19837 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26197 26260 27397 27916 28144 30867 30921 30945 32708 34744 36558 36642 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5809 9855 9906 10188 10350 10353 10371 10383 10455 10461 10590 10596 10698 10818 10821 10977 14913 14931 15150 15288 15357 15396 15420 15486 15489 15522 15552 15615 15618 15654 15861 16032 16068 16077 16083 19021 19030 19060 19147 19177 19195 19234 19246 19333 19357 19393 19468 19558 19678 19717 19744 19771 19813 19834 20659 20764 21346 22462 22699 24928 24979 25456 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40060 43387 43429 43858 46924 TCL: Reassign waters to push at step: 131200 PRESSURE: 382200 -354.021 -44.6408 381.752 -123.927 53.643 -230.906 270.337 219.269 -339.433 GPRESSURE: 382200 -311.702 -146.348 472.899 -35.0462 86.594 -201.726 352.234 412.627 -355.801 PRESSAVG: 382200 1.83272 140.742 271.347 -69.4609 60.0148 -201.185 86.9043 297.603 3.05048 GPRESSAVG: 382200 6.80385 149.796 270.56 -76.5543 65.3412 -193.17 101.577 297.922 -9.34389 ENERGY: 382200 2759.1277 11971.3778 6397.0662 270.7823 -122218.6870 1971.8188 731.6002 0.0000 30740.5339 -67376.3802 299.3467 -67163.0540 -67158.0119 300.5680 -213.2701 -193.6361 457904.3380 21.6327 20.9337 PRESSURE: 382250 -198.86 -123.232 104.923 -11.6926 130.613 -145.695 57.7409 37.8016 -244.865 GPRESSURE: 382250 -173.436 -54.344 31.539 -61.8451 106.226 -69.2061 -34.728 -75.8633 -179.262 PRESSAVG: 382250 -57.3202 -48.1736 64.6668 29.1764 -77.683 -48.0335 -16.8423 196.603 -34.1182 GPRESSAVG: 382250 -55.2102 -56.8036 41.1895 48.4391 -92.6137 -55.4376 -13.8801 186.794 -22.2888 ENERGY: 382250 2745.3583 11991.3494 6437.5640 264.1573 -122449.4132 1944.1711 715.1926 0.0000 30778.3792 -67573.2414 299.7153 -67356.2371 -67361.0284 300.0931 -104.3705 -82.1572 457662.2201 -56.3738 -56.7043 TCL: membrane dimensions at step 131300: {16.4471527261 -14.9797444599} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5533 5611 5740 5800 5827 5836 5968 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14928 15120 15165 15225 15324 15345 15633 15804 15882 15990 16029 16086 16110 16221 16227 18952 19018 19126 19132 19189 19300 19390 19837 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28144 30834 30867 30921 30945 32708 34744 36558 36642 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5809 9855 9906 10188 10350 10353 10371 10383 10455 10461 10590 10596 10698 10818 10821 14913 14931 14955 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19357 19393 19468 19558 19678 19717 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26368 26497 27346 28240 30792 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43429 43858 46924 TCL: Reassign waters to push at step: 131300 PRESSURE: 382300 19.0502 -113.257 115.707 -39.183 557.696 -302.381 -180.193 -22.4036 681.776 GPRESSURE: 382300 20.4951 -236.514 346.126 -33.5102 553.665 -459.276 -201.942 100.299 801.174 PRESSAVG: 382300 40.6781 -134.849 142.055 -64.6237 101.797 -155.445 -30.8351 115.163 112.677 GPRESSAVG: 382300 36.0282 -142.548 166.772 -70.4808 107.913 -156.219 -29.381 118.933 113.493 ENERGY: 382300 2691.3080 12015.3572 6395.8322 254.8338 -122279.7718 1892.2027 723.8553 0.0000 30734.0462 -67572.3364 299.2835 -67356.3314 -67360.9067 299.6384 419.5072 458.4447 457633.4330 85.0506 85.8116 PRESSURE: 382350 293.716 104.62 213.287 194.182 94.1855 10.927 -19.2207 48.4789 -177.791 GPRESSURE: 382350 272.684 101.311 180.927 163.211 204.547 -2.28131 -211.417 -82.5583 -145.119 PRESSAVG: 382350 57.1846 -28.6847 63.9925 49.5453 61.1481 -148.614 -227.147 13.8733 -98.0614 GPRESSAVG: 382350 60.08 -30.8046 54.4604 54.293 63.2443 -150.463 -230.969 16.4319 -103.133 ENERGY: 382350 2739.4315 12065.2687 6428.5538 246.3181 -122312.0430 1794.7299 733.0193 0.0000 30786.9006 -67517.8212 299.7982 -67304.0764 -67302.3387 298.9934 70.0370 110.7042 457055.9877 6.7571 6.7306 TCL: membrane dimensions at step 131400: {16.5119721363 -14.9696188735} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5482 5611 5737 5740 5800 5827 5836 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14928 14970 15054 15120 15165 15225 15324 15345 15633 15804 15882 15990 16029 16086 16221 16227 18952 19018 19126 19132 19189 19300 19390 19711 20485 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28144 30834 30867 30921 30945 32708 34744 36558 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4429 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5584 5809 9855 9906 9939 10188 10350 10353 10371 10383 10455 10590 10617 10698 10818 10821 14913 14931 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15861 16032 16068 16077 19030 19060 19147 19177 19195 19234 19246 19333 19357 19468 19558 19678 19717 19744 19771 19834 20659 20764 21346 22462 22699 24403 24928 24979 25423 25456 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 38677 39331 39643 39715 39829 40060 40126 43387 43429 43858 45253 46924 TCL: Reassign waters to push at step: 131400 PRESSURE: 382400 -688.149 -56.8106 -48.2244 -112.507 -578.121 214.054 -169.604 -60.2883 -217.014 GPRESSURE: 382400 -678.766 -108.356 -142.325 -136.786 -510.501 284.037 -184.937 -25.1234 -219.91 PRESSAVG: 382400 34.6137 121.449 -195.469 131.51 82.8405 -76.0817 -326.629 -170.688 47.919 GPRESSAVG: 382400 30.3426 126.38 -195.689 125.32 82.7812 -67.7827 -332.908 -163.297 51.9144 ENERGY: 382400 2804.6678 11966.4330 6343.9537 268.4907 -122036.0278 1664.1122 766.0122 0.0000 30743.7702 -67478.5881 299.3782 -67267.0993 -67256.2071 299.3020 -494.4283 -469.7253 457863.2684 55.1244 55.0128 PRESSURE: 382450 -374.26 97.431 342.063 203.174 444.368 351.818 373.934 237.423 -207.268 GPRESSURE: 382450 -249.693 186.22 333.712 138.899 397.57 387.113 342.32 121.671 -160.442 PRESSAVG: 382450 92.5779 82.2905 -52.8039 81.525 -38.1444 289.204 -66.4038 51.4024 50.6215 GPRESSAVG: 382450 90.5247 80.1304 -44.5428 87.8442 -41.5869 289.684 -72.7642 36.1466 52.6252 ENERGY: 382450 2825.2828 12037.8379 6363.9795 262.6691 -122304.9525 1796.6457 745.4872 0.0000 30856.0850 -67416.9654 300.4719 -67203.8130 -67197.7498 300.0327 -45.7198 -4.1881 456848.3003 35.0183 33.8543 TCL: membrane dimensions at step 131500: {16.524527435 -14.967750449} TCL: Waters to push Up: 4474 4594 4630 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5470 5482 5611 5737 5740 5800 5827 5836 5968 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 14970 15042 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16221 16227 18952 19018 19126 19132 19189 19270 19300 19390 19528 19711 20398 20485 20545 20818 21124 22450 23452 23800 25804 25852 26260 27397 27916 28144 30834 30867 30921 30945 32708 34744 36642 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5809 9855 9906 9939 10188 10350 10353 10371 10383 10461 10596 10698 10818 10821 14913 14931 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19468 19558 19678 19717 19744 19771 19813 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26368 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 38677 39331 39643 39715 39829 43387 43429 43858 45253 46924 TCL: Reassign waters to push at step: 131500 PRESSURE: 382500 -171.495 28.6372 223.018 122.178 407.891 -273.484 193.801 -44.802 455.039 GPRESSURE: 382500 -43.7386 118.948 105.796 150.025 524.136 -234.875 244.432 -18.0615 322.932 PRESSAVG: 382500 62.6314 16.7313 291.887 136.516 -62.1227 50.5757 331.784 127.497 -166.445 GPRESSAVG: 382500 55.8015 23.3826 285.765 129.073 -63.0269 35.0445 331.002 131.484 -162.806 TIMING: 382500 CPU: 3698.71, 0.0281514/step Wall: 3698.71, 0.0281514/step, 0.934469 hours remaining, 87836 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 382500 2754.4281 11992.2142 6364.2790 270.6044 -122277.0766 1864.0835 726.6071 0.0000 30840.7692 -67464.0911 300.3228 -67247.8962 -67249.9597 300.2158 230.4783 267.7762 456524.7144 -55.3121 -56.6773 PRESSURE: 382550 -104.997 259.022 -296.196 167.692 125.754 -531.264 -254.668 -111.729 -720.372 GPRESSURE: 382550 -181.514 68.794 -300.094 218.239 162.529 -470.382 -371.651 -142.074 -634.141 PRESSAVG: 382550 -24.8024 199.713 146.166 204.661 48.2035 -319.383 131.406 60.9253 104.561 GPRESSAVG: 382550 -23.3019 186.428 147.772 209.012 55.1301 -315.338 129.303 59.981 91.984 ENERGY: 382550 2810.0037 12060.4660 6316.6451 238.7307 -122163.6698 1728.6483 715.3487 0.0000 30911.9373 -67381.8899 301.0158 -67168.5175 -67159.0845 301.0472 -233.2050 -217.7087 456776.6171 42.6541 41.2707 TCL: membrane dimensions at step 131600: {16.5399861794 -14.9923297706} TCL: Waters to push Up: 4435 4594 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5470 5482 5611 5737 5740 5800 5827 5836 5905 5968 9858 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14970 14982 15042 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16221 16227 18952 19018 19126 19132 19189 19300 19390 19711 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26260 27397 27916 28144 30834 30867 30921 30945 32708 34744 36558 36642 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4552 4582 4585 4624 4651 4654 4681 4741 4777 4855 4966 4996 5068 5221 5323 5404 5569 5584 5809 9855 9906 9939 10188 10350 10353 10371 10383 10455 10461 10596 10698 10818 10821 10977 14913 14931 14949 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15861 16032 16068 16077 16083 19030 19060 19147 19177 19234 19246 19333 19357 19393 19468 19558 19678 19717 19744 19771 19834 20659 20764 21346 22462 22699 24403 24928 24979 25456 25849 26110 26368 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43429 43858 45253 46924 TCL: Reassign waters to push at step: 131600 PRESSURE: 382600 133.277 -116.727 -96.2252 -349.866 -269.406 -229.579 -7.98481 -92.4778 -190.353 GPRESSURE: 382600 191.016 -60.2602 -60.8817 -271.843 -207.118 -174.322 34.5955 -141.369 -233.516 PRESSAVG: 382600 32.1282 155.619 -199.326 -56.4738 1.83655 -305.151 -146.973 -17.012 -49.0447 GPRESSAVG: 382600 26.3634 162.298 -201.275 -54.6075 1.84045 -296.508 -146.105 -16.104 -40.1613 ENERGY: 382600 2724.6843 12028.8561 6388.9652 267.2411 -122235.1637 1734.1419 729.7393 0.0000 30808.3478 -67553.1880 300.0071 -67338.1857 -67334.7027 300.2481 -108.8274 -83.2060 456974.1116 -5.0267 -3.9858 PRESSURE: 382650 -40.8707 65.3982 -119.7 118.732 245.34 567.265 -64.8619 281.994 488.147 GPRESSURE: 382650 -119.021 -28.936 -33.3146 234.323 372.567 515.324 -147.768 312.236 503.172 PRESSAVG: 382650 -6.64895 48.8747 -93.2976 -48.8656 -80.4762 119.56 -50.0015 68.5696 -16.2736 GPRESSAVG: 382650 -3.77389 40.7328 -89.4845 -46.1319 -84.5547 119.402 -50.133 67.922 -14.9475 ENERGY: 382650 2734.6236 11911.3794 6404.9794 261.2901 -122083.9671 1791.0546 708.5117 0.0000 30792.9865 -67479.1418 299.8575 -67261.7760 -67270.0961 299.6254 230.8721 252.2393 457200.9910 -34.4662 -34.4254 TCL: membrane dimensions at step 131700: {16.5214429006 -14.9724366651} TCL: Waters to push Up: 4435 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5470 5482 5611 5740 5800 5827 5836 5905 5968 9852 9858 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14970 14982 15120 15165 15225 15324 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 19018 19126 19132 19189 19300 19390 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26197 26260 27397 27916 28144 30867 30921 30945 32708 34744 36642 36720 39217 40930 43003 44230 44644 45778 46585 46624 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4771 4777 4855 4966 4996 5068 5221 5323 5404 5569 5809 9855 9906 10188 10350 10353 10371 10383 10455 10461 10596 10698 10818 10821 10977 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19558 19678 19717 19744 19771 19813 19834 20659 20764 21346 22462 22699 24928 24979 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 43387 43429 43858 45253 46924 TCL: Reassign waters to push at step: 131700 PRESSURE: 382700 311.701 219.826 117.094 653.994 -174.576 352.391 183.557 -0.241165 19.1368 GPRESSURE: 382700 316.088 280.598 18.2555 633.142 -192.074 314.923 155.332 -58.299 141.769 PRESSAVG: 382700 -38.1194 113.256 -35.2311 396.33 -107.549 404.698 41.7375 39.28 66.7583 GPRESSAVG: 382700 -43.8321 120.109 -39.4527 383.93 -98.2498 408.931 38.6432 43.2188 60.6405 ENERGY: 382700 2726.0434 11973.2985 6340.9409 256.1191 -122294.1611 2007.7898 729.3074 0.0000 30691.7459 -67568.9162 298.8716 -67355.0274 -67349.6072 299.4339 52.0870 88.5945 457445.6561 -26.3032 -27.1472 PRESSURE: 382750 213.778 52.6382 94.1536 320.225 -106.849 40.3351 107.451 -154.994 -341.727 GPRESSURE: 382750 176.667 -14.6852 -104.803 314.397 -5.74437 8.29395 192.995 -232.286 -356.232 PRESSAVG: 382750 -33.9538 -20.0958 -107.405 329.6 104.847 51.4415 -121.115 -194.577 -22.1552 GPRESSAVG: 382750 -35.6964 -24.0439 -102.785 334.208 103.218 51.5669 -117.01 -199.354 -20.3437 ENERGY: 382750 2726.6228 11943.3066 6395.6604 251.3126 -122184.1904 1758.4243 738.4330 0.0000 30854.6485 -67515.7821 300.4579 -67298.0209 -67308.4640 299.5586 -78.2662 -61.7699 457512.7929 16.2459 15.7259 TCL: membrane dimensions at step 131800: {16.547558412 -14.9902944048} TCL: Waters to push Up: 4435 4594 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5470 5482 5611 5740 5800 5827 5836 5968 9852 9858 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 14970 14982 15042 15120 15165 15225 15324 15345 15633 15804 15882 15990 16029 16086 16221 16227 18952 18979 19018 19126 19132 19189 19270 19300 19390 19711 20071 20485 20545 20818 21124 22450 23452 23800 25804 25852 26197 27397 27916 28144 28291 30834 30867 30921 30945 32708 34744 36558 36720 39217 40930 43003 44230 44644 45778 46585 46624 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4552 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4966 4996 5068 5221 5323 5404 5569 9855 9906 10188 10350 10353 10371 10383 10455 10461 10596 10698 10818 10821 10977 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19558 19678 19717 19744 19771 19813 19834 20659 20764 21346 22462 22699 24928 24979 25456 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 43387 43429 43858 46924 TCL: Reassign waters to push at step: 131800 PRESSURE: 382800 -97.195 324.096 18.9065 372.003 -591.749 -159.615 22.7614 -188.287 -277.145 GPRESSURE: 382800 25.8544 266.364 -62.5021 394.943 -537.701 -113.803 59.4991 -170.334 -370.951 PRESSAVG: 382800 54.6115 257.386 49.3855 439.371 -58.5668 -26.799 68.0775 -105.057 73.8493 GPRESSAVG: 382800 60.9642 265.345 61.3421 434.691 -62.7459 -35.6082 69.2228 -91.8657 66.4244 ENERGY: 382800 2815.0749 11976.3531 6385.7557 233.7166 -122310.2980 1848.9335 745.3124 0.0000 30864.5369 -67440.6150 300.5542 -67224.3520 -67227.9439 298.9312 -322.0297 -294.2657 457665.5709 23.2980 21.5475 PRESSURE: 382850 589.014 -202.523 265.142 -179.434 77.673 -52.6697 60.156 63.2053 -266.9 GPRESSURE: 382850 502.743 -13.6555 165.262 -259.395 118.363 -124.575 32.8238 79.8201 -161.223 PRESSAVG: 382850 19.2791 44.2531 276.337 88.3488 -33.5282 28.0219 194.061 72.4532 -4.36459 GPRESSAVG: 382850 18.357 37.5429 276.257 97.119 -35.2598 33.1816 190.448 68.7634 -1.30218 ENERGY: 382850 2733.6641 12126.1763 6336.9332 255.7911 -122405.9737 2044.0652 711.0937 0.0000 30723.8828 -67474.3673 299.1846 -67254.7690 -67270.1077 299.5416 133.2622 153.2942 457541.4297 -6.2046 -6.0683 TCL: membrane dimensions at step 131900: {16.5234309285 -14.9871760223} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5470 5482 5611 5737 5740 5800 5827 5836 5905 5968 9852 9882 9918 9990 10047 10050 10062 10140 10200 10224 10236 10245 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 14970 14982 15042 15120 15165 15225 15324 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 18979 19018 19126 19132 19189 19300 19390 19528 19711 20485 20545 20818 21124 23452 23800 25804 25852 25921 26197 26260 27397 27916 28144 30834 30867 30921 30945 32708 34744 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4552 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4966 4996 5068 5221 5323 5404 5569 5584 5809 9855 9906 9939 10188 10350 10353 10383 10455 10461 10596 10698 10818 10821 10977 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19468 19558 19678 19717 19744 19771 19813 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43858 45253 46924 TCL: Reassign waters to push at step: 131900 PRESSURE: 382900 233.954 -3.33606 545.615 -11.3929 758.269 -179.225 228.058 -159.283 104.823 GPRESSURE: 382900 250.603 -71.4998 409.011 -26.4054 691.885 -175.103 267.142 -105.351 213.898 PRESSAVG: 382900 63.285 35.6803 350.873 48.0992 -9.42269 -153.469 66.2031 -26.133 54.8574 GPRESSAVG: 382900 61.2541 28.5702 343.996 39.2843 -10.8695 -149.297 72.8559 -22.0167 54.3936 ENERGY: 382900 2707.5651 12121.0315 6382.2349 256.4216 -122857.1565 2267.9545 739.1672 0.0000 30858.1273 -67524.6542 300.4918 -67310.7607 -67302.7802 300.3665 365.6819 385.4620 456403.3591 36.2399 34.9261 PRESSURE: 382950 -501.071 -290.646 222.836 -190.047 92.1432 21.0856 184.207 213.21 -272.688 GPRESSURE: 382950 -465.407 -179.022 367.725 -144.694 148.234 43.6596 126.225 115.808 -271.214 PRESSAVG: 382950 -32.4632 -78.8962 337.517 -55.9902 -84.6942 -88.3279 92.9579 17.0814 43.253 GPRESSAVG: 382950 -30.813 -80.8522 332.329 -48.9422 -85.2694 -92.1825 97.48 33.3548 35.7706 ENERGY: 382950 2780.4367 11984.8276 6360.8701 261.1180 -122409.9885 1877.0761 725.0360 0.0000 30816.2509 -67604.3731 300.0840 -67388.6586 -67388.6850 299.9113 -227.2054 -196.1287 457448.3723 -24.6348 -26.7706 TCL: membrane dimensions at step 132000: {16.5078929399 -14.9965836838} TCL: Waters to push Up: 4435 4594 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5470 5482 5611 5740 5800 5827 5836 5968 9852 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10236 10245 10275 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15165 15324 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 16227 18952 18979 19018 19126 19132 19189 19270 19300 19390 19711 20485 20545 20818 21124 23452 23800 25804 25852 26197 27397 27916 28144 28291 30834 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 43003 44230 44644 45778 46585 46624 47077 TCL: Waters to push Down: 4468 4480 4537 4552 4582 4585 4624 4651 4654 4681 4771 4777 4855 4966 4996 5068 5221 5323 5404 5569 5584 5809 9855 9879 9906 9939 10188 10350 10353 10383 10455 10461 10596 10617 10698 10818 10821 10977 14913 14931 14949 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19558 19678 19717 19744 19771 19813 20659 20764 21346 22462 22699 24928 24979 25423 25849 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 38677 39331 39643 39715 39829 40126 43858 45253 TCL: Reassign waters to push at step: 132000 PRESSURE: 383000 -268.006 31.4884 -62.618 190.463 -94.2588 113.073 389.989 170.76 10.9214 GPRESSURE: 383000 -293.132 13.6118 102.177 239.023 26.3293 219.672 271.184 -10.2396 36.3039 PRESSAVG: 383000 53.8527 71.202 73.5317 171.523 42.4015 89.6952 325.346 211.626 -28.8217 GPRESSAVG: 383000 48.0453 67.4559 74.0878 162.546 43.4458 94.6702 321.534 203.451 -24.656 TIMING: 383000 CPU: 3712.69, 0.0279467/step Wall: 3712.69, 0.0279467/step, 0.923793 hours remaining, 87964 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 383000 2848.7876 11968.6281 6371.0350 259.4601 -122223.0225 1697.9349 725.6422 0.0000 30822.8888 -67528.6457 300.1487 -67311.4680 -67320.4511 300.1481 -117.1143 -76.8329 457918.6284 22.4775 22.2784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 383000 WRITING COORDINATES TO DCD FILE AT STEP 383000 WRITING COORDINATES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 383050 58.5268 -258.596 -178.97 -244.073 -6.2622 -105.809 337.045 29.0168 527.275 GPRESSURE: 383050 96.9426 -281.046 -73.2342 -232.042 -6.98601 -257.892 513.096 17.6647 566.671 PRESSAVG: 383050 56.3065 -49.815 -180.62 47.2318 -42.5669 28.7131 274.495 111.293 -53.8514 GPRESSAVG: 383050 51.4232 -44.6927 -173.216 56.338 -42.9719 32.2465 280.136 105.941 -53.3065 ENERGY: 383050 2744.8183 12079.5343 6374.9033 269.9721 -122060.8884 1704.1362 740.4025 0.0000 30655.9684 -67491.1533 298.5232 -67277.5372 -67272.2113 299.2753 193.1800 218.8760 458523.1660 -13.3706 -14.9517 TCL: membrane dimensions at step 132100: {16.4924834582 -15.0464464617} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5470 5482 5611 5740 5800 5827 5836 5905 9852 9882 9918 9990 10047 10050 10062 10140 10200 10224 10245 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14970 14982 15042 15120 15165 15324 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 16227 18952 19018 19126 19132 19189 19270 19300 19390 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 26197 27397 27916 28144 28291 30834 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 43003 44230 44644 45778 46585 47077 TCL: Waters to push Down: 4468 4480 4537 4552 4582 4585 4624 4651 4654 4681 4771 4777 4855 4966 4996 5068 5221 5323 5404 5569 5809 9855 9879 9906 10188 10350 10353 10383 10461 10596 10698 10818 10821 10977 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15987 16032 16068 16077 16083 19000 19030 19060 19147 19177 19234 19246 19333 19357 19558 19678 19717 19744 19771 19834 20659 21346 22462 22699 24928 24979 25423 25849 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 38677 39331 39643 39715 39829 43858 45253 TCL: Reassign waters to push at step: 132100 PRESSURE: 383100 521.577 -411.171 -394.727 -399.397 -233.044 37.0645 -19.329 116.67 -356.653 GPRESSURE: 383100 514.376 -432.357 -473.545 -260.345 -158.51 240.052 26.7841 -27.2389 -324.489 PRESSAVG: 383100 77.6186 -63.191 -337.346 -62.3236 -64.8007 24.0375 122.892 225.231 -76.3056 GPRESSAVG: 383100 73.8027 -67.2802 -344.418 -68.9557 -67.6306 20.0351 120.37 232.863 -73.7799 ENERGY: 383100 2790.2699 12002.8323 6405.6920 262.0005 -122143.1519 1891.9894 718.9774 0.0000 30634.1336 -67437.2568 298.3106 -67222.8245 -67219.8757 299.1506 -22.7066 10.4591 459360.7708 -21.1626 -22.5359 PRESSURE: 383150 267.49 297.071 -129.562 239.857 -21.8186 253.883 -79.7462 -146.867 -985.528 GPRESSURE: 383150 433.614 355.225 -85.2199 137.931 -99.0485 295.51 -177.458 -193.506 -1020.19 PRESSAVG: 383150 11.0527 17.3681 -317.597 79.7904 -36.0253 142.513 -115.258 8.0784 54.8194 GPRESSAVG: 383150 11.3188 30.8907 -321.812 72.3123 -33.6722 140.44 -124.178 18.1695 52.2873 ENERGY: 383150 2815.0495 12042.9844 6321.2080 248.6644 -122100.5219 1736.5148 722.6754 0.0000 30776.8248 -67436.6005 299.7001 -67219.8555 -67225.9044 299.6880 -246.6190 -228.5421 459681.5820 9.9490 9.9780 TCL: membrane dimensions at step 132200: {16.4496474146 -15.0197023193} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4900 4999 5020 5281 5284 5329 5470 5482 5611 5740 5800 5827 5836 5905 9852 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14970 14982 15120 15165 15324 15633 15804 15828 15882 15990 16029 16086 16221 16227 18952 19018 19126 19132 19189 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25477 25804 25852 27397 27916 28144 30867 30921 30945 32708 34744 36558 36720 39217 40930 43003 44230 44644 45778 46585 46624 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4552 4582 4585 4624 4651 4654 4681 4771 4777 4855 4966 4996 5068 5221 5323 5569 9855 9879 9906 9939 10188 10350 10353 10383 10461 10590 10698 10818 10821 10971 10977 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15987 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19558 19678 19717 19744 19771 19834 20659 21346 22462 22699 24928 24979 25423 25849 26368 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 38677 39331 39643 39715 39829 43429 45253 TCL: Reassign waters to push at step: 132200 PRESSURE: 383200 153.138 531.275 -84.951 300.578 -611.98 490.194 -242.41 -205.434 -245.264 GPRESSURE: 383200 48.414 411.836 18.6689 87.4406 -552.859 360.783 -161.052 -340.793 -195.845 PRESSAVG: 383200 99.76 250.871 -10.2464 110.284 -56.3384 472.68 -127.914 -104.807 -36.9623 GPRESSAVG: 383200 94.366 241.467 -1.91385 117.635 -51.0189 473.247 -117.392 -115.565 -36.685 ENERGY: 383200 2706.3194 11928.0493 6368.7503 262.1766 -121782.3179 1531.7872 732.8935 0.0000 30745.2354 -67507.1063 299.3925 -67295.5557 -67284.4315 298.8247 -234.7019 -233.4300 459738.0227 2.1531 2.2207 PRESSURE: 383250 472.809 80.0269 -143.528 -141.034 -361.309 309.445 113.81 16.0286 -424.51 GPRESSURE: 383250 502.886 79.2359 -143.775 -139.512 -370.876 328.764 -15.5258 -129.902 -392.214 PRESSAVG: 383250 89.2821 241.042 81.9676 40.9946 11.3785 408.24 106.708 -144.379 2.51201 GPRESSAVG: 383250 85.9311 239.881 81.7547 49.0652 10.2876 402.372 91.6981 -142.671 3.9486 ENERGY: 383250 2766.1089 11999.0724 6349.6985 254.9675 -122016.0287 1719.9052 735.6731 0.0000 30637.4818 -67553.1212 298.3432 -67331.5205 -67355.9616 299.2830 -104.3365 -86.7345 458467.0874 34.3909 33.3891 TCL: membrane dimensions at step 132300: {16.4371662934 -15.0074252622} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4900 4999 5020 5281 5284 5329 5470 5482 5611 5737 5740 5800 5827 5836 5968 9852 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10332 10386 10389 10413 10479 10671 10719 11181 14871 14880 14925 14928 14970 14982 15120 15165 15225 15324 15633 15804 15828 15882 15990 16029 16086 16215 16221 16227 18952 18979 19018 19126 19132 19189 19270 19390 19528 19711 20485 20545 20818 21124 22450 23452 23800 25477 25804 25852 26197 27397 28144 28291 30834 30867 30921 30945 32708 34717 34744 36720 39217 40930 43003 44230 44644 45778 46585 46624 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4552 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4966 4996 5068 5221 5323 5404 9855 9906 10188 10350 10353 10383 10461 10698 10818 10821 10977 14913 14931 14949 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15987 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19234 19246 19333 19357 19411 19558 19678 19717 19744 19771 19834 20659 20764 21346 22462 22699 24928 24979 25423 25456 25849 26110 26368 26497 27346 28240 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 38677 39331 39643 39715 39829 40126 43429 45253 TCL: Reassign waters to push at step: 132300 PRESSURE: 383300 -193.654 -175.025 -551.087 -387.705 -503.818 -237.18 -34.5268 -79.2525 -108.07 GPRESSURE: 383300 -120.952 -117.533 -668.379 -500.542 -447.559 -117.866 86.8883 -116.276 -175.879 PRESSAVG: 383300 -23.6787 154.449 -230.577 -114.107 45.0928 72.0497 237.296 25.244 -59.9567 GPRESSAVG: 383300 -20.0134 155.743 -226.888 -128.783 42.2913 78.4361 239.844 19.0049 -65.2964 ENERGY: 383300 2777.6779 11942.6348 6308.0909 246.4118 -122024.2773 1589.2633 748.5630 0.0000 30941.2844 -67470.3511 301.3016 -67251.1729 -67263.3547 299.9793 -268.5137 -248.1302 458767.8658 -12.8475 -14.3395 PRESSURE: 383350 -6.17301 146.121 -388.953 92.1093 -429.16 -429.279 -190.36 133.973 -454.022 GPRESSURE: 383350 -26.0341 222.246 -446.98 109.046 -373.595 -434.783 -139.49 202.321 -368.527 PRESSAVG: 383350 -27.6116 -29.9849 -416.224 -221.626 21.0146 -224.59 -61.0914 116.765 10.0226 GPRESSAVG: 383350 -33.9549 -28.1874 -429.162 -212.636 27.9761 -222.436 -57.3189 120.242 12.7736 ENERGY: 383350 2716.0891 11874.1343 6310.6809 251.6304 -121652.4273 1459.4668 721.6181 0.0000 30834.6323 -67484.1754 300.2630 -67267.9578 -67270.0907 299.5577 -296.4515 -256.0520 458567.7670 1.1419 2.2649 LDB: TIME 3732.81 LOAD: AVG 2.60389 MAX 2.70127 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693034 LDB: TIME 3732.81 LOAD: AVG 2.60389 MAX 2.65153 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.693034 TCL: membrane dimensions at step 132400: {16.4186775734 -15.0099282518} TCL: Waters to push Up: 4435 4594 4834 4840 4888 4900 4999 5020 5086 5281 5284 5329 5470 5611 5740 5800 5827 5836 5905 5968 9852 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15165 15225 15324 15633 15804 15828 15882 15990 16029 16086 16215 16221 16227 18952 18979 19018 19126 19132 19189 19270 19300 19390 19711 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26197 27397 27916 28144 30702 30834 30867 30921 30945 32708 34717 34744 36642 36720 39217 40930 43003 44230 44644 45778 46585 46624 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4552 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4966 4996 5068 5221 5323 5404 5584 9855 9879 9906 9939 10188 10350 10353 10371 10383 10461 10698 10818 10821 10977 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19411 19558 19678 19717 19744 19771 19834 20659 20764 21346 22462 22699 24403 24928 24979 25423 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 45253 TCL: Reassign waters to push at step: 132400 PRESSURE: 383400 268.531 -139.811 313.298 131.026 97.8567 -244.493 10.8269 363.956 245.807 GPRESSURE: 383400 326.614 -175.235 300.355 165.414 112.949 -233.898 10.5217 298.878 265.821 PRESSAVG: 383400 16.6582 -1.4721 47.069 140.935 -3.47727 -296.584 -16.6601 312.641 40.489 GPRESSAVG: 383400 24.0174 -0.419832 54.8622 140.495 -5.29148 -295.347 -22.4533 308.354 41.6686 ENERGY: 383400 2693.7085 11913.0055 6307.6581 249.6520 -122051.9193 1956.9822 707.0740 0.0000 30805.6772 -67418.1618 299.9811 -67204.0344 -67203.1844 299.3359 204.0650 235.1283 457655.5238 17.8900 20.1315 PRESSURE: 383450 122.452 115.781 444.348 312.32 213.765 -401.379 -171.778 -142.825 81.9641 GPRESSURE: 383450 265.02 159.273 413.513 327.9 189.383 -468.587 -93.5739 -170.602 73.161 PRESSAVG: 383450 62.3887 124.672 364.033 388.209 -68.3958 -383.3 -165.551 57.4177 20.9941 GPRESSAVG: 383450 56.3525 122.902 362.724 398.345 -65.8596 -389.7 -172.682 55.1809 22.8095 ENERGY: 383450 2705.3412 11885.0316 6322.6785 253.7814 -122084.0042 1921.9807 716.3376 0.0000 30855.0112 -67423.8420 300.4615 -67212.3145 -67200.7243 300.2935 139.3934 175.8545 458112.9802 4.9957 4.4341 TCL: membrane dimensions at step 132500: {16.4065299217 -15.0589013917} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4999 5020 5086 5218 5281 5284 5329 5422 5482 5611 5740 5800 5827 5836 5905 5968 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15165 15225 15324 15633 15804 15828 15882 15990 16029 16086 16215 16221 16227 18952 18979 19018 19126 19132 19189 19270 19300 19390 19528 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 25921 26197 27397 27916 28144 28291 30702 30834 30867 30921 30945 32708 34744 36720 39217 40930 43003 44230 44644 45778 46585 46624 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4966 4996 5068 5221 5323 5404 5584 9855 9879 9906 9939 10188 10350 10353 10371 10383 10461 10698 10818 10821 10977 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19411 19546 19558 19678 19717 19744 19771 19861 20659 20764 21346 22462 22699 24928 24979 25423 25849 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 43858 45253 TCL: Reassign waters to push at step: 132500 PRESSURE: 383500 355.412 277.087 -209.341 -43.3515 22.8739 304.936 -406.56 183.33 251.19 GPRESSURE: 383500 339.044 217.612 -102.033 87.4919 150.87 321.321 -319.14 126.063 184.925 PRESSAVG: 383500 -11.071 346.61 315.62 259.572 -22.2177 -124.596 -134.31 -86.9469 -17.8362 GPRESSAVG: 383500 -5.60475 355.821 317.026 250.244 -18.056 -109.413 -122.951 -75.6598 -26.7557 TIMING: 383500 CPU: 3726.71, 0.028042/step Wall: 3726.71, 0.028042/step, 0.923049 hours remaining, 87755 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 383500 2689.2134 11923.6017 6313.3359 266.9572 -121727.0522 1675.1752 725.6624 0.0000 30727.6188 -67405.4877 299.2210 -67190.5565 -67189.9413 299.6669 209.8254 224.9465 457533.0295 -17.0416 -16.8055 PRESSURE: 383550 -114.204 174.848 -352.883 -72.2013 -40.0497 605.089 139.978 456.029 117.969 GPRESSURE: 383550 -122.57 244.597 -376.199 -39.0153 24.7701 493.395 203.786 335.272 149.209 PRESSAVG: 383550 -98.9621 172.139 -324.027 -126.68 -41.9621 42.0012 -144.876 -50.2983 -79.2173 GPRESSAVG: 383550 -100.287 187.486 -321.343 -124.33 -41.4353 34.8477 -144.495 -63.814 -75.4923 ENERGY: 383550 2733.6043 12035.3789 6379.9607 251.4358 -121838.4390 1686.5917 711.2271 0.0000 30690.5557 -67349.6849 298.8600 -67133.4418 -67142.5034 299.4937 -12.0948 17.1365 457907.2649 -73.3805 -72.4047 TCL: membrane dimensions at step 132600: {16.4279609963 -15.0563672382} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4888 4999 5020 5086 5218 5281 5284 5329 5470 5482 5611 5740 5800 5827 5836 5905 9882 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 14871 14880 14925 14928 14982 15120 15165 15225 15324 15633 15780 15804 15828 15882 15990 16029 16086 16221 16227 18952 18979 19018 19126 19132 19189 19300 19390 19711 20485 20545 20818 21124 22450 23452 23800 25804 25852 25921 26197 27397 27763 27916 28291 30702 30867 30921 30945 32708 34744 36720 39217 40930 43003 44230 44644 45778 46585 46624 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5404 9855 9906 9939 10188 10350 10353 10383 10461 10596 10698 10818 10821 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19234 19246 19333 19357 19558 19678 19717 19744 19771 20659 20764 21346 22462 22699 24979 25423 25456 25732 25849 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 38677 39331 39643 39715 39829 40126 43858 45253 TCL: Reassign waters to push at step: 132600 PRESSURE: 383600 374.098 -126.101 -160.833 -247.882 55.6273 420.779 307.997 230.367 -48.4498 GPRESSURE: 383600 447.192 -59.3973 -197.817 32.412 45.1392 455.234 277.123 309.452 -41.1212 PRESSAVG: 383600 94.1482 -7.5253 -440.105 -225.61 -50.8932 313.371 136.163 104.417 83.4558 GPRESSAVG: 383600 90.7318 -20.8631 -442.513 -220.832 -50.9105 314.993 130.704 115.685 85.7411 ENERGY: 383600 2724.1131 11960.9684 6296.8412 252.2576 -121899.7145 1772.4912 724.8981 0.0000 30849.4019 -67318.7431 300.4069 -67104.8227 -67102.5221 299.8159 127.0917 150.4034 458115.0674 42.2369 41.8541 PRESSURE: 383650 -155.921 -1.41516 -62.477 82.1685 249.17 104.772 125.776 158.661 4.70734 GPRESSURE: 383650 40.8911 3.85007 134.479 60.1738 134.044 193.108 115.365 277.371 0.588335 PRESSAVG: 383650 -34.1398 -22.1871 -54.0775 -39.4487 -6.32919 287.973 249.59 167.351 24.3927 GPRESSAVG: 383650 -19.3449 -12.4563 -44.4052 -48.7753 -6.13607 293.78 245.249 179.202 13.9624 ENERGY: 383650 2699.6527 11959.5945 6313.7589 237.1703 -121815.1652 1619.0059 701.6060 0.0000 30899.0523 -67385.3247 300.8903 -67168.5711 -67175.8961 300.8545 32.6524 58.5079 457517.2689 -5.3588 -3.8395 TCL: membrane dimensions at step 132700: {16.431724936 -14.9957774687} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4999 5020 5086 5281 5284 5470 5482 5611 5740 5800 5827 5836 5905 9918 9990 10047 10050 10062 10140 10161 10200 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15042 15120 15165 15225 15324 15345 15633 15804 15882 15990 16086 16215 16221 16227 18952 18979 19018 19126 19132 19189 19300 19390 19528 19711 20485 20545 20818 22450 23452 23800 25804 25852 25921 26197 27397 27763 27916 28144 28291 30702 30834 30867 30921 30945 32708 34717 34744 36720 39217 40930 43003 44230 44644 45778 45856 46585 46624 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4777 4855 4939 4966 4996 5068 5221 5323 5569 9855 9906 9939 10188 10350 10353 10383 10461 10596 10698 10818 10821 10977 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15756 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19234 19246 19357 19558 19678 19717 19744 19771 19834 20659 20764 21346 22462 22699 24403 24928 24979 25423 25456 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 45253 TCL: Reassign waters to push at step: 132700 PRESSURE: 383700 33.186 141.939 -119.104 256.078 -327.737 -222.582 -21.2528 71.4562 -162.971 GPRESSURE: 383700 -6.72461 52.7426 -120.592 293.525 -239.737 -377.677 -0.885636 144.879 -193.703 PRESSAVG: 383700 24.6665 125.86 -189.791 222.004 0.174542 -11.3515 -16.0929 211.559 -3.59381 GPRESSAVG: 383700 14.5332 113.939 -190.248 225.66 4.19727 0.950154 -4.83361 201.067 0.169008 ENERGY: 383700 2756.6517 12071.3283 6349.5531 256.8242 -122086.0675 1659.0783 697.1623 0.0000 30812.3000 -67483.1696 300.0456 -67261.7079 -67284.1952 299.9953 -152.5073 -146.7217 456857.3781 7.0824 6.2998 PRESSURE: 383750 92.3304 -28.3985 -292.72 57.156 259.364 -346.909 -326.491 -197.494 3.59059 GPRESSURE: 383750 210.583 -70.3074 -416.763 68.3679 232.625 -354.825 -440.196 -76.0186 -16.824 PRESSAVG: 383750 -6.87267 87.1407 -308.966 214.855 53.8714 -117.86 -300.62 125.688 9.69698 GPRESSAVG: 383750 -13.9208 93.2952 -308.948 215.994 55.5325 -128.843 -318.19 125.56 8.02479 ENERGY: 383750 2749.0189 11984.8165 6318.0583 234.4703 -121918.7370 1603.7098 746.0075 0.0000 30829.8043 -67452.8514 300.2160 -67235.3895 -67242.3270 299.7676 118.4282 142.1282 456568.0124 18.8986 16.5455 TCL: membrane dimensions at step 132800: {16.3935909674 -15.0290469783} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5470 5482 5611 5740 5800 5827 5836 5905 9858 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10389 10413 10479 10671 11181 14871 14880 14925 14928 14982 15042 15120 15165 15225 15324 15345 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 18979 19018 19126 19132 19189 19300 19390 19711 20485 20545 20818 21124 22450 23452 23800 25477 25804 25852 25921 27397 27763 28291 28984 30834 30867 30921 30945 32708 34744 36720 39217 40930 43003 44230 44644 45778 45856 46585 46624 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4777 4855 4939 4948 4966 4996 5068 5221 5323 5404 5569 5584 9855 9879 9906 10188 10350 10371 10383 10461 10596 10698 10818 10821 14913 14931 14949 15066 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19234 19246 19333 19357 19546 19558 19678 19717 19744 19771 19834 19876 20659 21346 22462 22699 24928 24979 25423 25849 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 43858 45253 TCL: Reassign waters to push at step: 132800 PRESSURE: 383800 766.34 386.353 185.834 299.522 408.326 368.739 22.3959 -127.208 4.26376 GPRESSURE: 383800 722.061 355.707 259.105 170.191 433.987 255.413 65.5299 -18.0829 65.5885 PRESSAVG: 383800 -127 287.832 -139.393 285.208 46.7099 21.0122 -224.474 -150.488 -43.1065 GPRESSAVG: 383800 -121.698 288.494 -146.996 282.345 40.1526 16.7982 -222.206 -149.635 -42.2174 ENERGY: 383800 2759.3678 11822.6582 6366.0787 260.8994 -122014.2525 1708.0221 716.8619 0.0000 30803.0450 -67577.3193 299.9554 -67366.5413 -67348.4427 299.1862 392.9766 407.2121 456405.7857 -41.1321 -41.2543 PRESSURE: 383850 -872.437 117.268 404.636 35.7873 35.7875 644.71 388.879 163.486 355.026 GPRESSURE: 383850 -716.54 -9.9317 383.67 34.9616 -39.3238 581.54 395.399 141.211 364.716 PRESSAVG: 383850 94.4641 -30.5385 82.9544 -124.152 38.6527 496.126 11.1188 -100.675 -32.9785 GPRESSAVG: 383850 95.2875 -36.3024 89.4981 -122.694 41.3503 504.476 25.1708 -100.264 -30.1255 ENERGY: 383850 2796.2009 11902.1004 6343.8422 243.9092 -122035.5869 1773.1878 704.0819 0.0000 30707.8694 -67564.3952 299.0286 -67349.0505 -67349.4456 298.7031 -160.5409 -130.3828 456650.4303 33.3794 35.5041 TCL: membrane dimensions at step 132900: {16.37850408 -15.0493830938} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4999 5020 5218 5281 5284 5470 5482 5611 5740 5800 5827 5836 5905 9852 9858 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 14871 14880 14925 14928 14982 15042 15120 15225 15324 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 18979 19018 19126 19132 19189 19300 19390 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 27397 28144 28291 30867 30921 30945 32708 34744 36642 36720 39217 40930 43003 44230 44644 45778 46585 46624 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4777 4855 4939 4948 4966 4996 5068 5221 5323 5404 5569 5584 9855 9906 9939 10188 10350 10353 10371 10383 10461 10596 10698 10818 10821 10977 14913 14931 14949 15066 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19468 19546 19558 19678 19744 19876 21346 22462 22699 24928 24979 25423 25732 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 43858 45253 TCL: Reassign waters to push at step: 132900 PRESSURE: 383900 -60.1906 129.81 275.191 329.448 58.2298 291.5 539.303 468.014 279.935 GPRESSURE: 383900 -73.2706 166.363 232.055 186.512 221.54 285.219 602.871 335.949 248.326 PRESSAVG: 383900 -9.8964 -96.3808 85.4178 -30.8656 5.97334 324.285 161.964 176.056 23.3933 GPRESSAVG: 383900 4.46972 -95.2775 85.1409 -34.8996 18.3116 325.21 157.787 175.832 16.0356 ENERGY: 383900 2755.4724 12066.3011 6317.9630 237.1071 -121956.1105 1587.9926 727.3534 0.0000 30777.3807 -67486.5401 299.7055 -67266.3988 -67285.0900 299.2782 92.6581 132.1986 456780.1306 6.4901 12.9390 PRESSURE: 383950 331.985 -261.451 -36.3672 113.123 179.105 -450.619 208.118 82.8918 -699.462 GPRESSURE: 383950 298.813 -241.828 -145.838 -8.55515 133.951 -361.825 423.619 55.4105 -581.846 PRESSAVG: 383950 -62.7656 -64.5871 126.957 236.646 6.94019 -190.195 381.496 250.164 54.306 GPRESSAVG: 383950 -66.2279 -62.7482 121.6 232.44 2.3063 -191.352 386.623 241.661 53.4423 ENERGY: 383950 2758.5758 12146.4240 6313.7267 247.4374 -121963.9741 1538.4210 711.4452 0.0000 30850.6918 -67397.2523 300.4194 -67182.2778 -67180.3421 300.0741 -62.7908 -49.6940 456964.2631 -0.5065 -3.4931 TCL: membrane dimensions at step 133000: {16.4187081597 -15.0302904951} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4999 5020 5218 5281 5284 5470 5482 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9990 10047 10050 10062 10140 10224 10245 10332 10386 10413 10479 10671 14871 14880 14925 14928 14982 15042 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16086 16221 16227 18952 18979 19018 19126 19132 19189 19300 19390 20485 20545 20818 21124 23452 23800 25477 25804 25852 27397 27916 27976 28144 28861 28984 30867 30921 30945 32708 34744 36642 36720 39217 40930 43003 44230 44644 45778 46585 46624 46627 47077 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5221 5323 5404 5569 9855 9906 9939 10188 10350 10353 10371 10383 10461 10590 10596 10698 10818 10821 14913 14931 14949 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19333 19357 19411 19468 19558 19678 19744 19771 19876 21346 22462 22699 24928 24979 25423 25849 26110 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 38677 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 133000 PRESSURE: 384000 -264.813 -59.4505 82.3643 157.235 8.22616 304.878 92.919 564.379 520.185 GPRESSURE: 384000 -259.566 -62.1589 51.6347 109.767 101.267 221.36 128.308 497.076 457.348 PRESSAVG: 384000 25.7941 -263.459 68.814 54.4177 12.6851 -270.83 168.521 147.193 -30.356 GPRESSAVG: 384000 26.7273 -267.886 68.2594 59.2847 8.09786 -275.401 171.784 152.208 -35.6475 TIMING: 384000 CPU: 3740.58, 0.0277404/step Wall: 3740.58, 0.0277404/step, 0.909268 hours remaining, 87924 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 384000 2768.1232 11954.0238 6295.4484 236.2113 -121906.4392 1712.1656 706.3968 0.0000 30928.8405 -67305.2295 301.1804 -67094.0536 -67074.9356 299.7605 87.8658 99.6831 457988.4730 2.7078 -0.2741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 384000 WRITING COORDINATES TO DCD FILE AT STEP 384000 WRITING COORDINATES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 384050 163.901 52.6874 38.2431 42.5603 -626.56 -211.438 222.331 -252.231 -222.16 GPRESSURE: 384050 131.182 -79.3306 -26.4371 6.86386 -537.861 -154.136 -9.53171 -216.277 -246.48 PRESSAVG: 384050 -91.6616 -127.962 -65.2182 -46.4066 70.0295 -192.925 5.19706 -106.195 5.88098 GPRESSAVG: 384050 -97.0265 -116.5 -69.2829 -45.451 68.4376 -190.594 -1.95719 -98.8145 17.3359 ENERGY: 384050 2816.5743 12113.3155 6349.8195 234.0481 -122147.3355 1739.5299 717.4614 0.0000 30871.3824 -67305.2045 300.6209 -67088.0592 -67089.9963 300.4690 -228.2728 -217.7196 457453.7969 -5.2503 -3.7510 TCL: membrane dimensions at step 133100: {16.4252038727 -14.9978044301} TCL: Waters to push Up: 4594 4834 4840 4888 4999 5020 5086 5218 5281 5284 5329 5422 5470 5482 5533 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15042 15120 15225 15324 15633 15804 15828 15882 15990 16029 16086 16221 16227 18952 18979 19018 19126 19132 19189 19270 19300 19390 19528 19711 20485 20545 20818 21124 22450 23452 23800 25477 25804 25852 27397 27916 27976 28144 28861 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 43003 44230 44644 45778 46585 46624 46627 47077 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5221 5323 5404 5569 9855 9879 9906 9939 10188 10350 10353 10371 10383 10461 10596 10698 10818 10821 14913 14949 15066 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19861 21346 22462 22699 24928 24979 25423 25732 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 133100 PRESSURE: 384100 -473.027 -50.298 -286.009 -42.8508 -105.357 110.117 89.3276 -12.266 65.3502 GPRESSURE: 384100 -380.125 -55.1755 -194.825 3.12708 -180.165 202.79 180.414 19.4128 88.7626 PRESSAVG: 384100 -0.245999 129.458 -327.639 87.7354 -86.458 115.935 -48.6493 -27.3958 -133.73 GPRESSAVG: 384100 3.53947 126.841 -331.225 82.4321 -83.3014 121.109 -51.0504 -28.8218 -146.538 ENERGY: 384100 2716.2377 11973.8747 6338.8615 249.9698 -121919.1911 1672.3595 716.5717 0.0000 30836.5384 -67414.7779 300.2816 -67199.9989 -67196.1798 300.1979 -171.0114 -157.1757 457978.0529 -73.4778 -75.4333 PRESSURE: 384150 387.917 71.3271 -3.4963 68.3377 323.382 224.461 221.725 255.165 -82.8771 GPRESSURE: 384150 334.933 79.1453 -6.14709 206.112 343.44 210.482 244.761 219.51 26.1305 PRESSAVG: 384150 63.8197 175.615 -86.4076 198.02 -16.7798 202.461 206.523 126.005 50.513 GPRESSAVG: 384150 60.6905 177.414 -81.3098 211.715 -17.1186 194.104 211.848 129.702 54.0317 ENERGY: 384150 2735.4492 11956.5670 6297.9641 257.8123 -122360.1878 1949.2639 695.6698 0.0000 30958.0889 -67509.3726 301.4652 -67299.1064 -67283.0665 299.9742 209.4740 234.8344 457083.5071 32.5176 32.5346 TCL: membrane dimensions at step 133200: {16.4219737473 -15.0087702983} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4999 5020 5086 5218 5281 5284 5329 5470 5482 5533 5611 5740 5800 5827 5836 5905 5968 9852 9918 9990 10047 10050 10062 10140 10224 10245 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15225 15324 15345 15633 15804 15828 15882 15990 16086 16221 16227 18952 19126 19132 19189 19300 19390 19711 20485 20545 20818 21124 23452 23800 25804 25852 27397 27916 27976 28144 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 43003 44230 44644 45778 46585 46624 47077 TCL: Waters to push Down: 4429 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 9855 9879 9906 9939 10188 10350 10353 10371 10383 10461 10596 10698 10818 10821 14913 14931 14949 15150 15288 15357 15396 15471 15486 15489 15522 15549 15552 15615 15618 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19468 19477 19558 19678 19717 19744 19771 19861 21346 22462 22699 24928 24979 25423 25732 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 37273 38086 38197 38677 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 133200 PRESSURE: 384200 -23.7307 -254.926 164.415 -58.5931 -49.3516 -357.629 28.9087 -274.801 -287.616 GPRESSURE: 384200 30.9666 -233.397 105.541 -173.746 -110.073 -340.276 146.208 -273.51 -226.655 PRESSAVG: 384200 -68.4803 -102.211 -12.9651 -17.4987 69.6291 -125.666 39.6715 -25.794 -43.093 GPRESSAVG: 384200 -80.1176 -104.049 -13.619 -24.0195 75.0378 -124.775 36.6518 -41.0495 -37.9332 ENERGY: 384200 2759.2268 11838.3124 6372.5161 265.5099 -121901.0185 1655.0949 723.9436 0.0000 30802.2116 -67484.2032 299.9473 -67271.1073 -67264.1986 300.0181 -120.2329 -101.9205 458310.3216 -13.9814 -14.3377 PRESSURE: 384250 299.459 -129.788 -15.7768 -118.785 206.805 -265.123 10.7574 -168.72 222.468 GPRESSURE: 384250 454.319 55.789 -21.1684 -252.236 99.4289 -169.168 -43.0993 -70.4544 226.073 PRESSAVG: 384250 4.65681 -246.836 90.0535 -145.727 55.8386 -95.9386 64.6364 43.0404 75.5451 GPRESSAVG: 384250 16.3163 -235.967 94.276 -151.769 49.1391 -91.9814 66.8795 42.5495 70.0571 ENERGY: 384250 2782.6893 11985.2693 6386.1306 245.1102 -122102.3071 1834.0354 728.2192 0.0000 30657.7664 -67483.0867 298.5407 -67264.3174 -67279.7337 299.3187 242.9108 259.9405 457718.9054 45.3468 45.1708 TCL: membrane dimensions at step 133300: {16.4225091501 -15.0212654083} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4999 5020 5056 5086 5218 5281 5284 5329 5470 5482 5533 5611 5740 5800 5827 5836 5905 5968 9882 9918 9990 10047 10050 10062 10140 10224 10245 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15324 15345 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 19018 19126 19132 19189 19390 19528 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 27397 27976 28144 30702 30834 30867 30921 30945 32708 34717 34744 36558 36642 36720 39217 40930 43003 44230 44644 46585 46624 47077 TCL: Waters to push Down: 4432 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5158 5221 5323 5404 5569 5584 9855 9879 9906 9939 10188 10350 10353 10383 10461 10590 10596 10698 10818 10821 14913 14931 14949 15066 15102 15150 15288 15357 15396 15471 15486 15489 15522 15549 15552 15615 15618 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19834 19861 21346 22462 22699 24928 24979 25423 25732 25849 26110 26368 26497 26746 27346 28240 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 TCL: Reassign waters to push at step: 133300 PRESSURE: 384300 256.032 144.669 156.138 139.435 -665.604 361.79 70.7968 313.806 -488.544 GPRESSURE: 384300 146.558 104.498 71.5434 158.952 -593.618 339.512 70.2474 267.962 -409.086 PRESSAVG: 384300 27.5647 119.229 159.291 80.2476 41.7513 150.627 79.8397 222.042 -40.3686 GPRESSAVG: 384300 20.5207 109.431 149.775 86.425 41.3244 148.202 81.0145 238.905 -34.784 ENERGY: 384300 2743.5833 11976.6740 6393.4738 230.2150 -121904.0107 1610.3553 727.5972 0.0000 30602.9447 -67619.1673 298.0069 -67407.6325 -67395.4569 298.1571 -299.3721 -285.3822 458555.1841 9.6491 9.0204 PRESSURE: 384350 16.5711 -292.614 -90.955 -373.631 431.013 185.698 5.76362 49.1168 619.535 GPRESSURE: 384350 165.699 -259.897 83.048 -279.926 434.183 91.4831 -17.2796 26.1536 555.83 PRESSAVG: 384350 -81.7431 23.6551 0.502699 -32.6112 89.3836 213.161 -10.5302 140.245 20.6174 GPRESSAVG: 384350 -84.0887 24.6358 6.77536 -33.0216 94.381 221.491 -18.9253 124.938 13.5614 ENERGY: 384350 2709.4587 11943.4907 6337.9626 245.7625 -122038.3747 1888.9652 727.0391 0.0000 30576.2848 -67609.4111 297.7473 -67396.3777 -67392.3562 298.0907 355.7061 385.2371 457837.0080 9.4193 7.9513 TCL: membrane dimensions at step 133400: {16.4526837567 -15.0108885088} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4999 5020 5218 5281 5284 5329 5470 5482 5533 5611 5740 5800 5827 5836 5905 5968 9852 9858 9882 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15042 15120 15324 15330 15345 15633 15804 15828 15882 15990 16086 16221 16227 18952 19018 19126 19132 19189 19300 19390 19528 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 27397 27976 28144 30702 30834 30867 30921 30945 32708 34717 34744 36642 36720 39217 40930 43003 44230 44644 46585 46624 47077 TCL: Waters to push Down: 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4966 4996 5068 5158 5221 5323 5404 5569 5584 9855 9906 9939 10188 10350 10353 10371 10383 10461 10590 10596 10698 10818 10821 14913 14931 15066 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19834 19861 21346 22462 22699 24403 24928 24979 25423 25732 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 133400 PRESSURE: 384400 -1.35357 374.388 -507.077 269.057 -299.701 122.598 -152.683 110.258 -269.039 GPRESSURE: 384400 -23.6317 290.965 -581.633 311.276 -174.107 97.4788 -157.048 108.972 -284.899 PRESSAVG: 384400 -79.5687 185.809 -124.441 77.6144 26.5507 43.7635 78.6476 -45.399 54.7805 GPRESSAVG: 384400 -78.6703 186.274 -125.567 84.1469 17.641 48.3161 81.8989 -35.2106 58.5803 ENERGY: 384400 2776.6225 11893.7654 6326.8933 252.9703 -121589.9994 1350.6203 734.7929 0.0000 30679.7463 -67574.5885 298.7548 -67362.5873 -67354.2405 298.6037 -190.0312 -160.8796 457906.1719 0.5875 -0.8163 PRESSURE: 384450 -485.422 36.5714 -328.669 142.155 590.78 -230.611 287.34 -120.023 -161.924 GPRESSURE: 384450 -448.242 40.7733 -272.346 156.318 518.66 -216.811 317.102 -88.8572 -36.7703 PRESSAVG: 384450 -36.5963 180.095 -387.297 208.499 -32.8243 -104.52 75.9242 -24.2443 -70.5714 GPRESSAVG: 384450 -38.1165 182.476 -397.582 201.931 -37.0729 -103.678 78.9297 -35.4751 -61.9796 ENERGY: 384450 2786.1819 11929.8124 6302.6932 253.0622 -121765.0356 1609.5530 713.3044 0.0000 30641.4200 -67529.0085 298.3816 -67315.0525 -67315.2055 298.4604 -18.8553 11.2159 457517.2210 -46.6640 -45.7230 TCL: membrane dimensions at step 133500: {16.4675546868 -14.968067927} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4900 4999 5020 5056 5218 5281 5284 5329 5482 5533 5611 5740 5800 5827 5836 5905 5968 9882 9918 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15324 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19528 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 25921 27397 28144 30867 30921 30945 32708 34717 34744 36642 36720 39217 40930 43003 44230 44644 46585 46624 TCL: Waters to push Down: 4432 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5158 5221 5323 5404 5569 5584 9855 9906 9939 10188 10350 10353 10371 10383 10461 10590 10596 10698 10818 10821 14913 14931 14949 15066 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15618 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19558 19678 19744 19771 19813 19834 19861 21346 22462 22699 24928 24979 25423 25732 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 133500 PRESSURE: 384500 -300.065 -280.742 80.9544 -12.1707 -23.1937 69.8489 500.897 199.587 -1037.35 GPRESSURE: 384500 -291.92 -251.912 -61.51 38.7126 -14.8155 7.88384 446.636 165.564 -1018.87 PRESSAVG: 384500 -40.4425 -174.18 -315.97 16.7383 7.18386 -74.3591 271.414 48.8578 -22.8701 GPRESSAVG: 384500 -38.3026 -174.141 -305.97 14.3901 11.1888 -72.7012 280.018 60.3996 -35.0798 TIMING: 384500 CPU: 3754.59, 0.0280317/step Wall: 3754.59, 0.0280317/step, 0.914923 hours remaining, 87768 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 384500 2734.8435 11964.9008 6355.7962 254.2675 -121886.4547 1527.7885 711.4193 0.0000 30694.6145 -67642.8243 298.8996 -67429.6760 -67424.6957 298.3554 -453.5354 -441.8675 456790.3147 -18.7096 -20.7312 PRESSURE: 384550 -655.338 -31.5165 126.267 -71.8711 -607.349 82.1906 88.3581 531.881 -130.29 GPRESSURE: 384550 -611.375 -75.5199 49.8295 8.21262 -601.277 -2.2989 98.6027 513.826 -135.725 PRESSAVG: 384550 -61.1659 -138.297 40.914 12.5614 14.0574 114.87 219.375 452.304 -111.027 GPRESSAVG: 384550 -64.37 -129.833 34.1467 14.0428 19.2971 109.663 225.419 450.737 -114.516 ENERGY: 384550 2781.9664 11955.9264 6334.8136 262.0218 -122128.6909 1724.6500 719.3083 0.0000 30798.4851 -67551.5193 299.9110 -67335.7136 -67340.6221 299.6007 -464.3258 -449.4590 456902.0289 -52.7118 -53.1962 TCL: membrane dimensions at step 133600: {16.4163968706 -14.9175853772} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4900 4999 5020 5056 5086 5218 5281 5284 5329 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9858 9918 9987 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15324 15345 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 19018 19126 19132 19189 19300 19390 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 26512 27397 27916 27976 28144 28291 30834 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 43003 44230 44644 47077 TCL: Waters to push Down: 4432 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 4996 5068 5158 5221 5323 5404 5569 9855 9906 9939 10188 10350 10353 10371 10383 10461 10590 10596 10698 10818 10821 14913 14931 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19468 19477 19558 19678 19744 19771 19813 19834 19861 21346 22462 22699 24928 24979 25423 25732 25849 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 38833 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 133600 PRESSURE: 384600 328.162 539.189 574.799 251.548 -201.692 -90.6162 361.171 284.829 941.394 GPRESSURE: 384600 453.475 483.705 577.015 278.156 -172.706 -84.2604 252.235 240.574 819.609 PRESSAVG: 384600 -12.0053 147.159 264.117 -50.1397 32.4927 -100.022 54.4404 353.73 -4.84316 GPRESSAVG: 384600 -12.0532 143.302 263.653 -57.268 21.569 -111.597 47.7689 352.161 5.75707 ENERGY: 384600 2681.0152 11962.4763 6371.4918 238.9060 -122161.7980 1810.1346 723.7881 0.0000 30855.2639 -67518.7221 300.4639 -67303.6412 -67308.9117 300.2082 355.9547 366.7927 456750.5939 5.2147 5.0910 PRESSURE: 384650 303.877 132.563 -80.581 -205.782 -225.169 92.4503 -260.921 125.849 -386.567 GPRESSURE: 384650 324.602 217.524 78.6763 -113.372 -204.072 167.114 -145.292 -91.7452 -300.668 PRESSAVG: 384650 1.25109 322.922 211.022 -3.37126 57.8453 -18.9593 -20.5927 171.111 8.04256 GPRESSAVG: 384650 9.13713 321.507 225.404 3.89905 58.4177 -9.17904 -34.4149 170.417 3.89196 ENERGY: 384650 2785.1634 11937.8788 6371.7573 252.8443 -121807.4977 1660.1804 714.3558 0.0000 30648.7863 -67436.5313 298.4533 -67219.1189 -67229.2064 299.2540 -102.6195 -60.0461 457294.6076 22.3796 23.8156 TCL: membrane dimensions at step 133700: {16.4368181734 -14.9384721873} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4999 5020 5218 5281 5284 5329 5482 5533 5611 5740 5800 5827 5836 5905 5968 9882 9918 9987 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10479 10671 14871 14880 14925 14928 14982 15042 15120 15324 15345 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 19018 19126 19189 19390 19528 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 26512 27397 27940 28144 30867 30921 30945 32708 34717 34744 36558 36642 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4432 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4771 4777 4855 4966 4996 5068 5158 5221 5323 5404 5569 5584 9855 9879 9906 9939 10188 10350 10353 10383 10461 10590 10596 10698 10818 10821 14913 14931 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19411 19468 19558 19678 19744 19771 19834 19861 21346 22462 22699 24403 24928 24979 25423 25732 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 38677 38833 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 133700 PRESSURE: 384700 3.33881 267.743 -2.66646 404.315 -237.04 -175.107 21.3871 -364.559 -260.611 GPRESSURE: 384700 -61.0358 186.393 -101.169 229.557 -89.122 -230.335 105.772 -333.934 -300.299 PRESSAVG: 384700 4.837 104.054 137.338 13.6422 5.13237 -66.4896 71.0535 -173.9 -30.2889 GPRESSAVG: 384700 0.653855 110.357 128.251 -1.30908 5.64833 -72.6456 72.5578 -186.784 -24.1028 ENERGY: 384700 2763.8706 11867.8983 6396.6202 253.9066 -121933.7974 1723.1038 733.3460 0.0000 30867.7574 -67327.2946 300.5856 -67117.9521 -67097.8358 299.5776 -164.7708 -150.1524 457871.6943 -6.7732 -5.9335 PRESSURE: 384750 254.004 -199.212 -83.8567 178.842 107.563 217.105 201.181 180.239 179.576 GPRESSURE: 384750 321.276 -258.074 -28.9461 167.734 123.85 254.807 18.7134 225.765 125.087 PRESSAVG: 384750 23.5044 -83.8468 25.5134 199.621 1.43685 -110.479 158.144 -245.383 96.8306 GPRESSAVG: 384750 24.2286 -90.9127 21.0912 197.205 9.74098 -118.27 159.6 -238.431 93.028 ENERGY: 384750 2778.9073 11997.3405 6350.9188 245.4834 -122155.4808 1890.5747 749.7355 0.0000 30871.8106 -67270.7098 300.6251 -67056.8706 -67052.4258 300.3376 180.3813 190.0711 458334.0893 40.5906 42.3325 TCL: membrane dimensions at step 133800: {16.4477765908 -14.9377358215} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5470 5482 5533 5611 5740 5800 5827 5836 5905 5968 9918 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15120 15324 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 16227 18952 19126 19189 19270 19300 19390 19528 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 26512 27397 27976 28144 28291 30834 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4432 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4777 4855 4966 4996 5068 5158 5221 5323 5404 5569 5584 9855 9876 9906 9939 10188 10350 10353 10371 10383 10461 10590 10596 10698 10722 10818 10821 14913 14931 14949 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 15861 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19834 19861 21346 22462 22699 24928 24979 25423 25732 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 38677 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 133800 PRESSURE: 384800 215.084 -258.274 -8.53809 -34.099 149.424 65.3907 257.943 96.9699 -113.37 GPRESSURE: 384800 268.784 -137.257 -23.7933 84.1133 205.958 -32.3876 54.9865 84.9626 -95.9618 PRESSAVG: 384800 -51.0893 -359.387 -26.4621 -40.0148 -15.1966 -20.9527 244.322 1.40319 150.859 GPRESSAVG: 384800 -46.7755 -360.076 -20.9159 -30.8361 -21.0275 -10.1819 249.263 -1.92317 157.161 ENERGY: 384800 2686.4264 11847.3535 6373.9866 277.0016 -121917.7810 1758.1867 714.4237 0.0000 31019.3262 -67241.0763 302.0616 -67031.7805 -67007.2279 300.7158 83.7126 126.2599 458386.6691 28.1909 29.7861 PRESSURE: 384850 -351.932 -2.23036 168.887 -92.2477 94.3609 309.692 66.5618 317.697 54.8363 GPRESSURE: 384850 -310.758 10.0256 174.317 -60.8891 134.533 181.966 41.2217 423.75 32.7892 PRESSAVG: 384850 -40.9995 -171.697 49.7361 -91.2463 16.8493 130.562 113.484 159.875 31.0346 GPRESSAVG: 384850 -40.1099 -169.879 49.0368 -83.5862 24.3548 123.307 103.907 158.53 30.2853 ENERGY: 384850 2747.7902 11953.5170 6298.4680 269.8301 -121405.0555 1444.5907 726.9580 0.0000 30697.1504 -67266.7511 298.9243 -67054.7728 -67040.9523 299.9578 -67.5783 -47.8119 458779.5240 2.2948 4.8434 TCL: membrane dimensions at step 133900: {16.4944399572 -14.9418307519} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4900 4999 5020 5056 5218 5281 5284 5329 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9852 9918 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10389 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15042 15120 15324 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 16227 18952 18979 19018 19126 19189 19270 19300 19390 19528 19711 20485 20545 20818 21124 23452 23800 25804 25852 26512 27397 27763 28144 30834 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4429 4432 4468 4480 4582 4585 4624 4651 4654 4681 4741 4777 4855 4966 4996 5068 5158 5221 5323 5404 5569 5584 9855 9876 9906 9939 10188 10350 10353 10371 10383 10461 10596 10698 10722 10818 10821 14913 14931 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19468 19558 19678 19744 19771 19834 19861 21346 22462 24928 24979 25423 25732 25849 26368 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 38086 38197 38677 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 133900 PRESSURE: 384900 -6.10444 227.846 399.332 -19.9848 -171.154 -236.442 178.135 -247.345 287.972 GPRESSURE: 384900 169.24 106.643 359.65 -25.4595 -306.705 -255.848 50.6205 -173.547 296.595 PRESSAVG: 384900 20.3586 -134.152 246.626 -371.963 -114.973 52.9941 49.616 81.6492 7.96623 GPRESSAVG: 384900 26.5166 -138.941 243.323 -384.778 -118.827 58.9593 40.6862 79.3103 10.2292 ENERGY: 384900 2727.8100 12108.6105 6401.9195 240.9476 -121860.0309 1769.3389 723.0977 0.0000 30742.3348 -67145.9719 299.3643 -66926.9517 -66946.2651 299.0521 36.9045 53.0432 458493.2456 -28.8826 -27.3603 PRESSURE: 384950 50.5306 -61.5782 -253.902 -263.882 -159.593 170.656 -230.595 -25.2933 622.013 GPRESSURE: 384950 -86.9457 175.119 -228.54 -228.304 -34.995 13.1973 -363.679 -117.683 683.734 PRESSAVG: 384950 60.9524 178.062 22.0649 -55.4231 66.1518 -17.8614 -91.0212 -132.03 62.044 GPRESSAVG: 384950 58.1826 176.37 21.5937 -40.4663 70.0028 -21.2143 -72.5719 -133.615 60.4984 ENERGY: 384950 2803.2843 12077.2687 6396.9648 253.3975 -122010.5754 1739.7550 693.9021 0.0000 30849.6094 -67196.3937 300.4089 -66977.7351 -66991.4205 301.4281 170.9836 187.2645 458555.0861 63.0494 62.8946 TCL: membrane dimensions at step 134000: {16.4891915057 -14.918212843} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5470 5533 5611 5737 5740 5800 5827 5836 5905 5968 9852 9858 9918 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15120 15324 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 16227 18952 18979 19126 19189 19300 19390 19528 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 26512 27397 27940 27976 28144 30702 30834 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4966 4996 5068 5158 5221 5323 5404 5569 5584 5809 9855 9876 9906 9939 10188 10350 10371 10383 10455 10461 10590 10596 10698 10722 10818 10821 14913 14931 14949 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19468 19558 19678 19744 19771 19813 19834 21346 22462 22699 24928 24979 25423 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34732 36588 36657 36723 37273 38086 38197 38677 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 134000 WRITING COORDINATES TO DCD FILE AT STEP 385000 WRITING COORDINATES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 385000 315.12 -60.045 -566.315 -32.7859 55.7924 -238.05 -363.147 -296.552 607.598 GPRESSURE: 385000 266.114 -42.9843 -476.304 83.7387 71.4141 -292.625 -377.188 -123.419 715.299 PRESSAVG: 385000 -10.3165 194.819 -286.43 107.132 -77.1543 -123.494 -143.069 -298.296 68.3682 GPRESSAVG: 385000 -11.0691 199.124 -282.802 98.8669 -84.5774 -130.091 -144.982 -295.85 81.3881 TIMING: 385000 CPU: 3768.61, 0.0280366/step Wall: 3768.61, 0.0280366/step, 0.911188 hours remaining, 88043 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 385000 2740.4484 11934.0027 6360.4042 261.6747 -122068.1249 1874.0145 693.8114 0.0000 30856.8743 -67346.8947 300.4796 -67133.3305 -67125.7444 300.5051 326.1702 350.9422 458424.0335 -6.3675 -4.7528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 PRESSURE: 385050 -295.541 23.3985 -100.444 432.172 -49.5486 -410.414 111.075 -229.817 -186.126 GPRESSURE: 385050 -184.931 -65.5051 -285.188 433.094 -25.8272 -366.579 122.981 -269.043 -231.868 PRESSAVG: 385050 -75.2904 -41.9741 -258.824 160.502 53.2954 -19.9941 -20.4547 73.1835 40.457 GPRESSAVG: 385050 -65.3414 -50.4912 -259.248 164.414 59.0113 -10.5834 -29.9033 66.1372 27.5186 ENERGY: 385050 2725.4698 11954.1108 6383.3594 229.4104 -122090.0714 1914.4510 714.3140 0.0000 30816.8312 -67352.1248 300.0897 -67137.2824 -67134.7059 299.3601 -177.0721 -147.5420 458830.6050 6.1540 7.0628 TCL: membrane dimensions at step 134100: {16.4479536343 -14.9198189225} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5470 5533 5611 5740 5800 5827 5836 5968 9918 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15042 15120 15324 15345 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 18979 19018 19126 19189 19300 19390 19528 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 26512 27397 28144 30834 30867 30921 30945 32708 34717 34744 36558 36642 36720 39217 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4966 4996 5068 5158 5221 5323 5404 5584 9855 9876 9906 9939 10188 10350 10371 10383 10461 10590 10596 10698 10722 10818 10821 14913 14931 14949 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 15654 15861 16032 16068 16077 16083 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19468 19558 19678 19744 19771 19813 19834 19861 20764 21346 22462 22699 24928 24979 25423 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34732 36588 36657 36723 37273 38086 38197 38677 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 134100 PRESSURE: 385100 -196.265 11.0591 143.829 409.439 429.532 -91.0575 -7.44247 -37.1208 519.412 GPRESSURE: 385100 -9.74887 165.907 153.28 433.452 440.613 -126.41 -165.176 -93.8667 423.655 PRESSAVG: 385100 25.4583 -124.091 -153.964 310.937 117.136 -95.7619 -139.51 61.2108 49.9184 GPRESSAVG: 385100 26.1098 -114.199 -155.609 301.527 109.997 -95.2172 -134.297 55.9621 51.4308 ENERGY: 385100 2749.8904 12011.4085 6340.7339 257.5884 -122086.8345 1825.5346 702.4805 0.0000 30767.0820 -67432.1162 299.6052 -67218.2232 -67210.9260 300.1941 250.8930 284.8396 457947.0889 64.1708 62.5126 PRESSURE: 385150 -298.61 -68.3291 -29.4663 148.588 -444.001 282.379 -185.207 51.7748 -690.117 GPRESSURE: 385150 -282.74 -103.774 76.0133 7.34015 -360.515 236.73 -199.179 134.054 -697.856 PRESSAVG: 385150 35.4245 -156.297 185.381 154.522 0.625023 254.665 4.06233 158.609 -7.71559 GPRESSAVG: 385150 32.0918 -165.083 190.698 164.873 9.81066 245.194 -2.61275 169.335 -9.82042 ENERGY: 385150 2787.0009 11952.8504 6357.9888 253.0419 -121986.4051 1753.4227 713.3372 0.0000 30658.8578 -67509.9054 298.5514 -67290.8239 -67304.6977 298.9791 -477.5756 -447.0371 458918.4416 9.4447 10.6940 TCL: membrane dimensions at step 134200: {16.4546016527 -14.9453136612} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5470 5533 5611 5740 5800 5827 5836 5968 9852 9918 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15042 15120 15324 15345 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 19018 19126 19189 19300 19390 19711 20485 20545 20818 21124 23452 23800 25804 25852 26512 27397 27916 27940 27976 28144 30834 30867 30921 30945 32708 34744 36558 36720 39217 40930 43003 44644 45856 46627 47077 TCL: Waters to push Down: 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4855 4966 4996 5068 5158 5221 5323 5404 5584 5809 9855 9876 9906 9939 10188 10350 10353 10371 10383 10461 10509 10590 10596 10617 10698 10722 10818 10821 14913 14931 14949 14994 15066 15150 15288 15357 15471 15486 15489 15522 15615 15618 15654 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19468 19558 19678 19744 19771 19813 19834 19861 19876 21346 22462 22699 24928 24979 25423 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40060 40126 43387 43858 45253 TCL: Reassign waters to push at step: 134200 PRESSURE: 385200 53.6143 63.315 -105.617 -3.29225 141.581 217.565 14.1965 -150.322 -19.1904 GPRESSURE: 385200 -5.7284 81.4478 -231.385 2.47649 195.431 127.293 61.7015 -117.948 85.1461 PRESSAVG: 385200 14.8396 -137.281 -137.897 -65.7606 -35.5503 362.707 -156.334 33.0413 83.6402 GPRESSAVG: 385200 13.6432 -129.454 -152.207 -73.214 -31.1894 359.499 -145.399 30.9232 77.8345 ENERGY: 385200 2791.8657 11999.9163 6374.8284 267.7653 -122114.0315 1924.0535 734.8642 0.0000 30608.4975 -67412.2405 298.0610 -67198.7850 -67192.6838 300.2495 58.6683 91.6163 458296.9556 20.9765 20.0961 PRESSURE: 385250 309.385 -39.3631 -85.661 -222.928 -361.717 408.912 111.623 176.951 -352.904 GPRESSURE: 385250 193.471 4.74807 5.32297 -286.093 -337.213 272.642 71.0586 161.918 -211.107 PRESSAVG: 385250 -41.1759 38.8171 11.4456 -131.356 -60.6889 248.833 190.11 -76.2097 -34.8458 GPRESSAVG: 385250 -43.7898 39.7761 6.87459 -128.742 -63.6876 244.627 186.325 -77.0853 -25.6851 ENERGY: 385250 2682.8217 12116.5622 6290.0413 243.0513 -122190.6851 1880.0852 700.5175 0.0000 30815.9706 -67461.6353 300.0813 -67243.2385 -67254.4652 299.9267 -135.0784 -118.2829 458732.8434 -45.5702 -44.3875 TCL: membrane dimensions at step 134300: {16.4775866575 -14.9476235453} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4900 4999 5020 5086 5218 5281 5284 5329 5470 5533 5611 5740 5800 5827 5836 5905 5968 9852 9882 9918 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15120 15324 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 19126 19189 19390 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 25921 26512 27397 27940 27976 28144 28291 30834 30867 30921 30945 32708 32819 34744 36642 36720 39217 40930 43003 44644 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4789 4855 4966 4996 5068 5158 5221 5323 5404 5584 5809 9855 9906 9939 10188 10350 10371 10383 10455 10461 10590 10596 10617 10698 10818 10821 14913 14931 14949 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15654 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19468 19558 19678 19744 19813 19834 19861 20764 21346 22462 22699 24403 24928 24979 25423 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 134300 PRESSURE: 385300 43.6462 269.708 125.293 88.044 -349.337 31.535 269.97 20.724 475.594 GPRESSURE: 385300 157.564 173.531 110.785 51.0516 -314.876 -33.3817 225.895 145.995 428.649 PRESSAVG: 385300 -11.6073 53.6719 57.1039 -149.299 91.4539 296.348 218.839 165.763 72.4581 GPRESSAVG: 385300 -2.84981 53.6339 67.8959 -145.926 77.3264 303.241 206.695 168.639 70.7567 ENERGY: 385300 2763.7281 12050.5771 6339.2179 253.9412 -122082.4730 1882.4619 726.8407 0.0000 30677.5440 -67388.1620 298.7333 -67168.6241 -67186.7076 300.0146 56.6344 90.4455 458664.4773 50.7682 48.4111 PRESSURE: 385350 246.293 178.712 -166.061 151.499 306.69 92.7931 143.585 112.586 -161.842 GPRESSURE: 385350 330.54 73.3774 -87.6008 271.262 254.325 54.5435 360.243 165.717 -171.39 PRESSAVG: 385350 23.5362 193.833 30.0356 111.798 38.1272 72.437 201.655 122.473 -58.2563 GPRESSAVG: 385350 22.53 186.794 33.1316 125.404 42.5226 66.0425 205.87 113.385 -62.9839 ENERGY: 385350 2797.8068 11913.1981 6371.7390 263.2181 -122360.8329 1965.1193 707.3971 0.0000 30940.1033 -67402.2511 301.2901 -67189.3969 -67181.7131 300.2248 130.3802 137.8253 457955.4736 1.1357 0.6896 TCL: membrane dimensions at step 134400: {16.4814025424 -14.9503168237} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5470 5533 5611 5737 5740 5800 5827 5836 5905 5968 9918 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15120 15225 15324 15633 15804 15828 15882 15990 16053 16086 16215 16221 16227 18952 19126 19189 19390 19711 20071 20485 20545 20818 21124 23452 23800 25477 25804 25852 26512 27397 27976 28144 30834 30867 30921 30945 32708 32819 34744 36558 36642 36720 39217 40930 43003 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4966 4996 5068 5221 5323 5404 5569 5584 5809 9855 9906 9939 10350 10371 10383 10461 10590 10596 10698 10818 10821 14913 14931 14949 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15654 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19468 19558 19678 19717 19744 19771 19813 19834 19861 19876 20764 21346 22462 22699 24928 24979 25423 25732 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34732 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 45253 TCL: Reassign waters to push at step: 134400 PRESSURE: 385400 -217.345 235.719 -116.648 210.643 376.513 164.369 63.6597 2.48226 248.018 GPRESSURE: 385400 -228.532 211.908 -65.937 348.87 306.295 345 72.7974 48.4143 407.917 PRESSAVG: 385400 50.81 102.265 -142.363 88.0576 -2.55661 199.251 103.008 99.8924 72.7229 GPRESSAVG: 385400 49.7711 114.873 -141.741 83.3738 -6.24193 199.299 102.393 103.387 79.3591 ENERGY: 385400 2806.9368 11935.8514 6305.5707 257.4649 -122153.8702 1826.0685 700.2548 0.0000 30808.6325 -67513.0906 300.0099 -67295.5281 -67305.7938 300.0741 135.7285 161.8935 458764.8229 40.3254 40.9627 PRESSURE: 385450 -424.407 18.7204 67.9115 5.01462 -221.048 198.125 -193.137 330.412 292.081 GPRESSURE: 385450 -358.676 -109.776 59.8836 36.7065 -172.795 188.384 -49.3944 192.159 284.897 PRESSAVG: 385450 -1.95899 33.9781 -146.773 13.4706 22.0023 92.4288 -132.386 113.375 117.135 GPRESSAVG: 385450 4.32959 21.6195 -149.948 29.1114 12.8847 94.49 -132.94 122.501 116.12 ENERGY: 385450 2822.4255 11909.5881 6328.5778 253.4207 -121951.6422 1665.0061 726.4749 0.0000 30723.8579 -67522.2910 299.1843 -67307.7052 -67307.1508 299.3287 -117.7913 -82.1913 457991.5434 45.7260 44.4446 TCL: membrane dimensions at step 134500: {16.4373087477 -14.955015373} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5470 5533 5611 5737 5740 5800 5827 5836 5968 9852 9858 9918 9990 10047 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15120 15225 15324 15345 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 19126 19132 19189 19270 19390 19528 19711 20485 20545 20818 21124 23452 23800 25804 25852 26197 26512 27397 27976 28144 28291 30702 30834 30867 30921 30945 32708 32819 36558 36642 36720 39217 40930 43003 44644 46627 47077 TCL: Waters to push Down: 4429 4432 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4966 4996 5068 5221 5323 5347 5404 5584 9876 9906 9939 10350 10371 10383 10455 10461 10590 10596 10698 10818 10821 14913 14931 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 15654 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19246 19276 19333 19357 19468 19558 19678 19744 19771 19834 19861 19876 20764 21346 22462 22699 24928 24979 25423 25732 25849 26110 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 38833 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 134500 PRESSURE: 385500 222.853 235.167 280.324 214.889 55.202 11.6072 -103.245 365.596 448.922 GPRESSURE: 385500 141.621 158.897 332.319 298.289 187.87 55.7906 -134.918 378.834 461.974 PRESSAVG: 385500 63.1712 106.608 127.334 57.1094 42.6905 -82.9816 -242.809 156.297 52.2242 GPRESSAVG: 385500 67.3021 103.459 130.866 34.591 47.6408 -82.0416 -245.197 132.661 42.9705 TIMING: 385500 CPU: 3782.58, 0.0279458/step Wall: 3782.58, 0.0279458/step, 0.904358 hours remaining, 87777 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 385500 2796.7593 11947.0971 6314.3021 248.8728 -122128.4660 1758.0158 708.1597 0.0000 30843.6763 -67511.5830 300.3511 -67292.6757 -67310.3837 299.4535 242.3257 263.8214 457426.9678 52.6953 52.6378 PRESSURE: 385550 -37.8799 -10.2996 120.315 115.323 -465.636 -102.061 -6.19961 95.1 488.586 GPRESSURE: 385550 -55.2477 58.1893 132.181 366.914 -389.775 34.5694 141.063 180.794 505.042 PRESSAVG: 385550 -19.2683 23.9531 -55.0764 86.5322 30.5393 -111.933 -298.047 198.456 41.4045 GPRESSAVG: 385550 -20.8672 34.4321 -59.1993 98.0391 31.1311 -109.97 -287.902 212.918 44.2781 ENERGY: 385550 2785.4575 11895.1086 6324.8538 251.8195 -122275.3543 1956.3173 725.1475 0.0000 30862.2890 -67474.3612 300.5324 -67257.1005 -67265.1915 299.3502 -4.9767 20.0067 457811.4892 17.5585 18.1807 TCL: membrane dimensions at step 134600: {16.3973695796 -14.9475927412} TCL: Waters to push Up: 4453 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5470 5533 5611 5737 5740 5800 5827 5836 5968 9918 9990 10047 10062 10140 10161 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 14982 15042 15120 15225 15324 15330 15633 15804 15828 15882 15990 16053 16086 16215 16221 16227 18952 19126 19132 19189 19270 19390 19528 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 26197 27397 27940 27976 30702 30834 30867 30921 30945 32708 32819 36558 36720 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4777 4855 4966 4996 5068 5221 5323 5347 5404 5584 9855 9876 9906 9939 10350 10371 10383 10455 10461 10590 10596 10698 10818 10821 14913 14931 14949 14955 14994 15288 15357 15396 15471 15486 15489 15522 15615 15618 15654 15861 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19246 19276 19333 19357 19468 19558 19678 19744 19771 19834 19861 19876 20764 21346 22462 24928 24979 25423 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37273 38086 38197 39331 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 134600 PRESSURE: 385600 -195.38 47.9103 101.982 149.67 109.43 -156.493 298.403 -138.253 239.732 GPRESSURE: 385600 -72.2486 -84.1639 18.7322 249.712 141.235 -337.689 236.69 -189.459 165.69 PRESSAVG: 385600 -0.100661 33.9836 34.8805 204.211 24.0622 15.004 7.83689 98.796 132.021 GPRESSAVG: 385600 1.33987 40.0299 43.3314 197.781 23.7216 5.13619 -5.27369 89.5289 129.406 ENERGY: 385600 2773.5851 12064.7897 6256.3121 252.9760 -121678.4492 1620.9448 721.3784 0.0000 30657.2857 -67331.1774 298.5361 -67114.4558 -67120.2076 299.1707 51.2610 78.2255 457274.4930 51.9942 51.4891 PRESSURE: 385650 -87.3451 -54.9886 34.822 55.4134 306.166 -284.946 294.051 -298.9 24.5615 GPRESSURE: 385650 8.99382 -168.747 -26.6661 185.924 287.746 -283.874 400.763 -336.653 47.3352 PRESSAVG: 385650 -3.08534 72.9153 -200.908 172.913 -62.0908 -172.369 102.038 -183.687 -70.3206 GPRESSAVG: 385650 -4.84858 71.1915 -212.365 181.957 -70.4905 -171.53 100.089 -191.822 -60.2145 ENERGY: 385650 2736.8055 12093.1236 6264.4874 245.7846 -122276.3371 1833.4024 715.3852 0.0000 31018.1122 -67369.2361 302.0497 -67158.7012 -67141.8290 299.5663 81.1274 114.6918 457488.5803 -45.1656 -45.1845 TCL: membrane dimensions at step 134700: {16.3930588647 -14.9040856135} TCL: Waters to push Up: 4453 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5533 5611 5740 5800 5827 5836 5905 5968 9858 9882 9918 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15120 15225 15324 15633 15804 15828 15882 15990 16086 16215 16221 16227 18952 19126 19189 19390 19636 19711 20485 20545 20818 23452 23800 25477 25804 25852 25921 26197 26512 27397 27940 27976 28144 30702 30867 30921 30945 32708 32819 36558 36642 36720 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4966 4996 5068 5221 5323 5347 5404 5554 5584 5632 9855 9876 9906 9939 10350 10353 10371 10383 10455 10461 10590 10596 10698 10818 10821 14913 14931 14955 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 15654 15861 16032 16068 16077 16083 19030 19060 19147 19177 19195 19246 19276 19333 19357 19468 19558 19678 19717 19744 19771 19834 19861 21346 22462 22699 24928 24979 25423 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 39331 39643 39715 39829 40060 40126 43387 43858 45253 TCL: Reassign waters to push at step: 134700 PRESSURE: 385700 0.358346 -49.7812 46.6574 58.1825 485.812 -67.9661 93.2155 55.4372 765.002 GPRESSURE: 385700 -0.780313 -36.2706 -57.3667 58.8164 573.15 -87.7629 60.8745 45.6794 735.89 PRESSAVG: 385700 23.8646 86.9737 6.54543 245.416 70.0934 -237.145 135.797 -152.486 -63.0439 GPRESSAVG: 385700 20.9103 86.8462 9.18844 246.294 80.6911 -222.655 136.863 -140.248 -67.491 ENERGY: 385700 2741.8807 11963.5120 6274.5615 244.7872 -122138.8721 1848.3744 720.5043 0.0000 30853.5607 -67491.6913 300.4474 -67275.0934 -67278.3612 299.9586 417.0577 436.0862 457283.9283 10.3047 11.3702 PRESSURE: 385750 49.9458 15.3007 -370.395 -77.7352 -598.95 -265.848 -177.499 -301.825 25.2154 GPRESSURE: 385750 212.253 25.6744 -261.711 -70.0353 -732.083 -228.104 -158.73 -294.69 82.6457 PRESSAVG: 385750 -70.6816 -86.9492 16.5406 -85.4999 -10.2321 -134.209 169.758 -62.5098 15.557 GPRESSAVG: 385750 -76.4798 -73.0947 15.3318 -94.1342 -14.4837 -146.628 156.94 -69.4903 24.9819 ENERGY: 385750 2856.6506 11956.3120 6348.7893 245.4845 -122166.6030 1799.8029 726.0208 0.0000 30750.5130 -67483.0300 299.4439 -67271.3461 -67257.1290 299.8540 -174.5963 -145.7279 457728.3958 -21.7856 -21.9939 TCL: membrane dimensions at step 134800: {16.3918923155 -14.9145964574} TCL: Waters to push Up: 4435 4453 4768 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5533 5611 5740 5800 5827 5836 5968 9852 9858 9918 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15042 15120 15225 15324 15345 15633 15804 15828 15882 16053 16086 16215 16221 16227 18952 19126 19189 19390 19711 20485 20545 20818 21124 23452 23800 25477 25804 25852 25921 27397 28144 30702 30867 30921 30945 32708 32819 36558 36642 36720 39217 40930 43003 44230 44644 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4537 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4966 4996 5068 5221 5323 5347 5404 5584 5632 9855 9876 9906 9939 10350 10371 10383 10455 10461 10590 10596 10698 10818 10821 14913 14931 14949 14955 14994 15045 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 19030 19060 19177 19195 19246 19276 19333 19357 19468 19558 19678 19717 19744 19771 19834 19861 21346 22462 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 39331 39643 39715 39829 40060 40126 43387 43858 45253 TCL: Reassign waters to push at step: 134800 PRESSURE: 385800 -168.012 -41.4744 -13.7381 -141.91 -215.275 -229.064 -205.933 -270.59 -65.4068 GPRESSURE: 385800 -55.3717 -120.715 37.1677 -111.513 -239.956 -319.668 -252.794 -238.367 -89.7576 PRESSAVG: 385800 -38.4442 -82.6548 -185.753 -134.575 55.9736 18.3042 -200.798 -57.8247 -12.4928 GPRESSAVG: 385800 -31.9509 -89.2204 -180.239 -118.032 51.3743 22.9535 -201.084 -56.1601 -20.718 ENERGY: 385800 2821.3286 11961.6963 6332.3695 258.2926 -122498.2222 2161.9349 707.6852 0.0000 30763.1633 -67491.7517 299.5671 -67277.5413 -67274.7938 299.8082 -149.5648 -128.3618 457430.8629 1.6789 -0.4315 PRESSURE: 385850 47.6215 -116.167 -178.762 -200.899 -9.01546 284.391 -325.739 393.417 330.126 GPRESSURE: 385850 -19.943 14.1181 -37.2301 -145.697 60.048 328.226 -349.98 247.33 392.032 PRESSAVG: 385850 8.34688 12.9861 90.0159 -73.0438 137.586 -94.7598 -117.199 -66.1082 -94.1978 GPRESSAVG: 385850 0.0570964 4.15082 82.5676 -66.0895 145.12 -95.7641 -120.605 -66.3275 -94.1682 ENERGY: 385850 2827.0723 11920.3305 6344.4494 239.6456 -122235.6455 1843.0200 724.4662 0.0000 30800.2167 -67536.4448 299.9279 -67317.0031 -67333.0970 300.1337 122.9106 144.0455 457345.9970 17.2451 17.0030 TCL: membrane dimensions at step 134900: {16.3807973897 -14.9019014315} TCL: Waters to push Up: 4453 4834 4840 4888 4900 4999 5020 5056 5218 5281 5284 5329 5470 5533 5611 5740 5800 5827 5836 5905 5968 9858 9882 9918 9942 9990 10047 10062 10161 10224 10245 10275 10332 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15042 15120 15225 15324 15633 15804 15828 15882 16053 16086 16215 16221 18952 19126 19189 19270 19390 19711 20485 20545 20818 23452 23800 25804 25852 25921 26197 27397 27940 28144 30834 30867 30921 30945 32708 32819 36558 36642 36720 39217 40930 43003 44230 44644 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4966 4996 5068 5221 5323 5347 5404 5584 5632 9855 9876 9906 9939 10350 10353 10383 10455 10461 10509 10590 10596 10698 10818 14913 14931 14949 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15861 16032 16068 16077 16083 19030 19060 19177 19195 19246 19276 19333 19357 19468 19558 19678 19744 19771 19834 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 39331 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 134900 PRESSURE: 385900 179.269 -195.101 163.037 -84.6784 115.909 175.702 52.9784 181.417 214.959 GPRESSURE: 385900 283.489 -166.29 90.2011 -55.0931 61.4797 119.26 132.541 91.2127 214.502 PRESSAVG: 385900 51.7771 -118.004 90.4318 -59.3518 99.5705 -20.352 -33.2851 35.2692 82.2647 GPRESSAVG: 385900 47.0212 -122.614 88.934 -70.3219 103.88 -28.7316 -29.7039 37.7009 77.3086 ENERGY: 385900 2722.9934 11914.8017 6337.7827 267.2786 -121785.0670 1684.5471 739.1362 0.0000 30554.3930 -67564.1343 297.5341 -67348.3586 -67349.6382 299.3368 170.0456 186.4899 458583.2446 77.8708 76.0699 PRESSURE: 385950 -306.047 164.148 43.706 174.363 -472.892 248.602 19.1556 16.0908 -76.1699 GPRESSURE: 385950 -181.167 82.5754 168.107 170.692 -562.742 182.63 -26.9191 92.3112 -17.0835 PRESSAVG: 385950 -22.9175 40.6176 59.8585 96.4912 53.6745 56.3919 -21.4281 -44.9017 24.3399 GPRESSAVG: 385950 -15.1106 41.609 60.5944 91.4796 48.9578 57.2555 -30.7145 -41.7831 25.2323 ENERGY: 385950 2768.5640 11981.0528 6323.4420 272.3291 -121906.3550 1527.1985 718.9258 0.0000 30647.8754 -67666.9674 298.4444 -67449.3921 -67457.8044 299.0041 -285.0363 -253.6642 458660.1186 18.3656 19.6931 TCL: membrane dimensions at step 135000: {16.3726015912 -14.9481236678} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4900 4999 5020 5056 5218 5281 5284 5329 5416 5470 5533 5611 5740 5800 5827 5836 5905 5968 9918 9942 9987 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14970 14982 15042 15120 15225 15324 15330 15633 15804 15828 15882 16053 16086 16215 16221 18952 19126 19189 19300 19390 19528 19711 20071 20485 20545 20818 23452 23800 25477 25804 25852 25921 26197 27397 27940 28291 30867 30921 30945 32708 32819 36558 36642 36720 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4966 4996 5068 5221 5323 5347 5404 5584 5632 9855 9876 9906 9939 10350 10353 10383 10455 10461 10509 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 19030 19060 19177 19195 19246 19276 19333 19357 19468 19678 19744 19813 19834 19861 20764 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 135000 PRESSURE: 386000 624.386 188.341 -142.496 152.766 170.771 280.529 107.107 -169.204 220.084 GPRESSURE: 386000 669.61 204.969 -62.9338 133.791 226.096 341.364 -72.7339 -195.005 215.317 PRESSAVG: 386000 75.8717 181.052 97.5398 117.329 20.9236 250.38 195.385 -64.0667 41.0683 GPRESSAVG: 386000 73.2612 181.709 98.6859 121.326 25.0599 253.957 193.867 -66.7478 45.936 TIMING: 386000 CPU: 3796.61, 0.0280576/step Wall: 3796.61, 0.0280576/step, 0.904077 hours remaining, 87953 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 386000 2689.2678 11833.7587 6366.4154 249.9695 -122137.1114 1946.8918 713.5244 0.0000 30674.2490 -67663.0348 298.7012 -67451.4924 -67441.0387 297.9406 338.4137 370.3411 458517.7166 45.9545 48.0857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 386000 WRITING COORDINATES TO DCD FILE AT STEP 386000 WRITING COORDINATES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 386050 206.601 -220.812 -42.2145 -272.399 -397.054 362.935 291.188 35.4184 -395.632 GPRESSURE: 386050 254.891 -315.549 42.27 -151.207 -415.742 328.45 127.605 -19.769 -392.141 PRESSAVG: 386050 41.6038 123.409 -179.836 55.7484 44.3873 361.706 122.184 -64.3357 -117.558 GPRESSAVG: 386050 42.7766 127.921 -181.411 62.9719 49.7324 366.609 121.464 -67.1792 -118.274 ENERGY: 386050 2842.2564 12018.5010 6324.9300 265.9965 -122068.0578 1642.5017 757.0535 0.0000 30592.1342 -67624.6844 297.9016 -67411.5909 -67405.8112 298.2843 -195.3613 -184.3309 458690.8853 -10.5223 -8.5883 TCL: membrane dimensions at step 135100: {16.3769783187 -14.9443132173} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4999 5020 5056 5218 5281 5284 5329 5533 5611 5737 5740 5800 5827 5836 5968 9858 9918 9942 9990 10047 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14970 14982 15120 15225 15324 15345 15633 15804 15828 15882 16086 16215 16221 16227 18952 19126 19189 19300 19390 19528 19711 20485 20545 20818 23800 25477 25804 25852 25921 27397 27940 27976 30867 30921 30945 32708 32819 34744 36558 36642 36720 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4777 4855 4948 4966 4996 5068 5221 5323 5347 5404 5584 5632 9855 9876 9906 9939 10350 10353 10371 10383 10455 10461 10509 10590 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 19030 19060 19177 19195 19246 19276 19333 19357 19468 19558 19678 19717 19744 19771 19834 19861 20764 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 39331 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 135100 PRESSURE: 386100 14.8386 63.5726 -297.814 255.882 -182.155 50.6743 17.9463 140.125 -532.097 GPRESSURE: 386100 87.7573 131.688 -226.098 217.013 -257.729 40.4806 -14.5305 -14.5408 -523.452 PRESSAVG: 386100 45.88 5.81353 -97.0866 102.677 -76.2134 92.6501 233.606 41.4414 71.7495 GPRESSAVG: 386100 50.3057 -1.01994 -89.8909 99.0932 -78.3982 96.5167 230.022 30.7919 67.8829 ENERGY: 386100 2811.8927 12064.8365 6317.9495 248.5102 -121995.1077 1628.8549 721.6611 0.0000 30637.2607 -67564.1420 298.3411 -67350.9733 -67345.7148 299.4046 -233.1379 -231.1412 458397.7935 13.8053 13.2635 PRESSURE: 386150 -234.542 -125.077 12.4697 -108.234 -55.9549 -408.73 94.7428 -63.0651 63.11 GPRESSURE: 386150 -241.551 -127.725 -180.511 -39.2745 15.7597 -307.085 69.5616 22.242 124.888 PRESSAVG: 386150 -42.3661 -151.433 -125.02 -39.8969 -29.6442 -68.6844 55.5695 170.962 -35.5087 GPRESSAVG: 386150 -37.0198 -141.149 -123.198 -38.2724 -24.6178 -73.8843 56.9466 190.03 -38.8117 ENERGY: 386150 2829.0274 12074.4697 6324.1259 247.1792 -122425.4192 1900.8770 733.6939 0.0000 30671.1711 -67644.8749 298.6713 -67426.3828 -67437.0019 299.2742 -75.7957 -33.6344 457843.9923 -35.8397 -33.4831 TCL: membrane dimensions at step 135200: {16.3763050088 -14.9417553968} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4999 5020 5056 5218 5281 5284 5329 5422 5470 5533 5611 5737 5740 5800 5827 5836 5968 9858 9882 9918 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15120 15225 15324 15330 15345 15633 15804 15828 15882 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19528 19711 20071 20485 20539 20545 20818 23452 23800 25477 25804 25852 25921 27397 27940 30702 30834 30867 30921 30945 32708 32819 36558 36642 36720 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4741 4777 4855 4948 4966 4996 5068 5221 5323 5404 5554 5584 5632 5809 9855 9876 9906 9939 10350 10353 10371 10383 10455 10461 10590 10596 10698 10818 14913 14931 14994 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 19030 19060 19177 19195 19246 19276 19333 19357 19468 19558 19678 19744 19771 19813 19834 21346 22462 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 26746 27346 28240 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 39331 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 135200 PRESSURE: 386200 -102.093 -53.1986 -229.443 8.08946 249.457 -289.168 -107.22 157.503 -714.702 GPRESSURE: 386200 -65.3636 -124.294 -293.682 45.019 191.923 -309.552 -52.0984 -41.0362 -642.429 PRESSAVG: 386200 98.5353 -117.939 39.4462 -99.166 9.25228 -287.917 135.233 139.815 -116.026 GPRESSAVG: 386200 95.6833 -127.85 33.3051 -93.6755 8.55052 -284.225 130.579 126.364 -110.04 ENERGY: 386200 2807.3955 11979.8351 6330.7041 272.3196 -122246.5290 1829.6992 712.7038 0.0000 30672.7813 -67641.0904 298.6870 -67420.1870 -67438.7937 298.6668 -189.1128 -171.9566 457699.7919 -2.7462 -1.9356 PRESSURE: 386250 77.3157 -87.9166 -444.686 -53.6351 -139.016 92.8566 -228.375 152.041 -28.7656 GPRESSURE: 386250 221.708 -151.669 -397.058 45.4626 -65.2267 126.076 -152.148 150.614 -160.351 PRESSAVG: 386250 70.4269 -67.3028 -86.0301 -30.0476 7.53643 -116.027 30.2651 160.704 -94.7273 GPRESSAVG: 386250 69.1099 -70.497 -75.64 -34.3626 14.3063 -123.506 30.7347 176.349 -100.019 ENERGY: 386250 2690.7141 12010.8117 6374.4420 256.2885 -122318.1578 1834.5719 724.3507 0.0000 30911.8438 -67515.1351 301.0149 -67303.8809 -67283.9818 299.9067 -30.1552 -1.2898 457047.9663 -5.5880 -5.5343 TCL: membrane dimensions at step 135300: {16.3115639113 -14.9697230157} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4999 5056 5218 5281 5284 5329 5470 5533 5611 5740 5800 5827 5836 5968 9852 9858 9918 9987 9990 10047 10050 10062 10161 10224 10245 10275 10332 10413 10431 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15330 15633 15804 15828 16086 16215 16221 18952 19126 19132 19189 19270 19390 19528 19711 20071 20485 20545 20818 23452 23800 25477 25804 25852 25921 27397 27940 28984 30867 30921 30945 32708 32819 34744 36558 36720 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4741 4777 4855 4948 4966 4996 5068 5221 5323 5347 5404 5584 5632 9876 9906 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 21346 22462 22699 24928 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 135300 PRESSURE: 386300 640.539 -193.503 -278.523 -181.819 205.56 676.115 -83.3961 553.424 404.947 GPRESSURE: 386300 618.469 -57.5219 -413.335 -59.2822 173.467 691.18 -84.1211 456.681 512.026 PRESSAVG: 386300 58.8 69.3444 -274.301 68.0729 -45.8309 147.12 -34.2287 56.728 12.1841 GPRESSAVG: 386300 61.6803 81.6145 -269.885 80.4591 -53.4735 157.022 -21.9163 52.711 16.7552 ENERGY: 386300 2751.8685 12026.4734 6378.3739 240.5593 -122495.5801 1960.0338 750.2851 0.0000 30731.4364 -67656.5496 299.2581 -67437.2612 -67448.6593 299.0148 417.0153 434.6539 456814.3807 8.3844 8.3207 PRESSURE: 386350 -185.843 -126.779 94.9391 88.5168 -599.463 86.4853 3.4617 26.0515 161.376 GPRESSURE: 386350 -188.072 -174.021 272.986 4.91635 -535.327 119.366 -47.1998 14.6921 145.082 PRESSAVG: 386350 5.53165 -30.2158 94.3881 110.113 -74.2033 130.618 92.173 69.4122 30.1311 GPRESSAVG: 386350 11.9516 -35.2982 81.5491 104.161 -79.4541 127.041 86.2534 70.0862 20.8247 ENERGY: 386350 2747.3477 12025.8944 6339.3565 241.0220 -121846.6866 1512.4818 720.1001 0.0000 30659.0515 -67601.4326 298.5533 -67385.4239 -67387.7144 298.9140 -207.9769 -192.7726 456424.9293 -12.8469 -15.5593 TCL: membrane dimensions at step 135400: {16.2664891345 -14.9463515333} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4999 5056 5218 5281 5284 5533 5611 5737 5740 5800 5827 5836 5968 9852 9918 9987 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14970 14982 15120 15165 15225 15324 15345 15633 15804 15828 15990 16086 16215 16221 18952 19126 19189 19390 19528 19711 20071 20485 20545 20818 23452 23800 25804 25852 25921 27397 27940 28984 30867 30921 30945 32708 32819 34717 36558 36720 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4777 4855 4948 4966 4996 5068 5221 5323 5347 5404 5554 5569 5584 5632 9876 9906 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 19030 19060 19177 19195 19234 19246 19276 19333 19357 19468 19558 19678 19717 19744 19771 19834 20764 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 37399 38086 38197 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 135400 PRESSURE: 386400 165.31 -129.473 91.4756 -17.4748 83.3754 -221.593 -187.374 -27.5537 525.206 GPRESSURE: 386400 218.654 -207.219 159.694 89.7644 118.667 -188.708 -62.5966 -46.2891 541.452 PRESSAVG: 386400 67.717 -194.285 166.065 -25.6202 70.6137 -108.286 -45.6466 -73.5464 -101.869 GPRESSAVG: 386400 58.7403 -186.246 177.452 -30.9638 78.304 -96.4594 -52.9519 -85.2976 -93.7786 ENERGY: 386400 2738.3409 12033.4829 6346.5826 245.4529 -122179.8136 1662.3260 716.8457 0.0000 30820.5421 -67616.2405 300.1258 -67398.3432 -67408.1703 298.6897 257.9639 292.9243 456357.5633 12.1538 14.4219 PRESSURE: 386450 57.0717 259.639 375.147 84.6077 -1.37464 282.115 -11.7396 564.453 1235.3 GPRESSURE: 386450 139.027 252.49 266.624 77.8493 -39.9158 279.428 -47.2739 468.051 1261.15 PRESSAVG: 386450 -31.1489 36.0012 183.405 11.0613 -93.5081 -103.722 -116.441 205.017 58.2745 GPRESSAVG: 386450 -27.5006 27.4233 174.681 20.5736 -98.5907 -119.42 -124.935 220.712 61.4929 ENERGY: 386450 2779.5199 12020.0024 6334.0016 234.7515 -122497.9700 1947.5499 725.8943 0.0000 30823.8233 -67632.4269 300.1578 -67414.4993 -67422.7678 298.8889 430.3313 453.4200 456106.9700 -22.1275 -21.5328 TCL: membrane dimensions at step 135500: {16.3086053996 -14.9267560931} TCL: Waters to push Up: 4453 4594 4834 4840 4888 4900 4999 5218 5281 5284 5329 5482 5533 5611 5740 5800 5827 5836 5968 9852 9918 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14970 15042 15120 15225 15324 15633 15780 15804 15828 15990 16086 16215 16221 18952 19126 19189 19270 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26512 27397 27916 27940 27976 28291 28984 30702 30834 30867 30921 30945 32708 32819 34717 36642 36720 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4777 4855 4939 4948 4966 4996 5068 5221 5323 5404 5569 5584 5632 9876 9906 9939 10350 10353 10383 10455 10461 10584 10590 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 18982 19030 19060 19177 19195 19234 19246 19276 19357 19411 19558 19678 19717 19744 19771 19834 19861 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 135500 PRESSURE: 386500 -61.1344 27.2947 29.0189 -136.412 29.8348 -58.683 -92.588 306.31 295.228 GPRESSURE: 386500 -70.9507 50.2444 49.8175 -99.5227 12.3734 47.4524 7.40273 236.947 379.694 PRESSAVG: 386500 -105.715 -1.14118 192.887 -250.13 -101.714 -194.184 -31.6853 163.238 -7.76842 GPRESSAVG: 386500 -105.116 6.35681 192.591 -249.045 -104.669 -192.839 -26.7035 165.135 -4.23069 TIMING: 386500 CPU: 3810.56, 0.0279042/step Wall: 3810.56, 0.0279042/step, 0.895259 hours remaining, 87804 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 386500 2753.5988 12078.2158 6331.4460 221.7048 -122079.7585 1690.9518 716.6623 0.0000 30654.7913 -67632.3877 298.5118 -67416.3171 -67419.2149 299.7308 87.9762 107.0388 457107.0030 -71.7324 -71.3388 PRESSURE: 386550 -668.264 -158.212 -8.90604 -53.19 -402.764 104.9 -4.29306 282.901 -674.774 GPRESSURE: 386550 -675.004 -197.088 -65.6988 -62.2745 -361.143 175.573 80.1677 267.926 -639.236 PRESSAVG: 386550 53.1324 -71.9238 -89.0866 -109.842 70.325 -89.6117 -76.8179 223.976 26.5252 GPRESSAVG: 386550 46.0692 -63.1904 -85.5161 -126.206 82.0609 -87.9178 -70.751 230.911 21.3528 ENERGY: 386550 2841.1211 11926.9314 6276.6157 240.1079 -122123.5726 1720.7587 738.4531 0.0000 30685.3465 -67694.2382 298.8093 -67480.4753 -67475.1528 298.7209 -581.9338 -558.4611 457955.6168 49.9942 49.8276 TCL: membrane dimensions at step 135600: {16.31571247 -14.9759055475} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4900 4999 5281 5284 5329 5533 5611 5740 5800 5827 5836 5968 9852 9918 9990 10047 10050 10062 10161 10224 10245 10275 10332 10413 10431 10479 10671 11181 14871 14880 14925 14928 14970 15042 15120 15324 15633 15804 15828 15990 16086 16215 16221 18952 19126 19132 19189 19300 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25477 25804 25852 25921 26197 27397 27940 27976 28291 28984 30867 30921 30945 32708 32819 34717 36558 36642 36720 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5347 5404 5569 5584 5632 9876 9906 10188 10350 10353 10371 10383 10455 10461 10584 10590 10596 10698 10818 14913 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 19030 19060 19177 19195 19234 19246 19276 19357 19411 19558 19678 19744 19771 19834 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 45253 TCL: Reassign waters to push at step: 135600 PRESSURE: 386600 64.8027 -115.594 627.508 -45.0481 -38.1607 161.348 525.415 179.557 -700.425 GPRESSURE: 386600 67.8483 -60.466 524.778 -186.597 66.1319 86.3789 477.994 309.717 -741.975 PRESSAVG: 386600 -52.3623 -183.407 -35.1256 -34.174 -46.3663 -153.312 -120.652 -48.9444 -28.1256 GPRESSAVG: 386600 -44.7293 -186.916 -37.3594 -39.2372 -48.2464 -144.192 -127.484 -59.1857 -31.485 ENERGY: 386600 2785.1928 11968.7164 6327.7373 236.8488 -122125.2723 1851.3345 736.6679 0.0000 30544.6650 -67674.1096 297.4394 -67456.0397 -67469.9789 298.5509 -224.5943 -202.6649 458219.9834 -42.2847 -41.4869 PRESSURE: 386650 70.7125 -274.841 24.1256 -14.7747 -233.164 -8.08013 -15.8175 67.384 -485.48 GPRESSURE: 386650 107.981 -286.569 80.0781 -149.732 -203.078 140.423 -71.324 78.7049 -456.232 PRESSAVG: 386650 -44.27 -180.053 91.6973 17.8437 49.9636 -90.9496 18.6511 -14.4517 66.6007 GPRESSAVG: 386650 -46.6722 -182.063 100.676 27.3937 43.623 -88.8213 20.2614 -11.9949 68.1074 ENERGY: 386650 2789.0757 12015.3725 6358.5899 255.1535 -122089.5677 1777.3294 720.1143 0.0000 30704.1676 -67469.7649 298.9926 -67257.7510 -67252.2799 298.9033 -215.9772 -183.7765 458986.9096 24.0981 21.6861 TCL: membrane dimensions at step 135700: {16.2794562219 -14.9967608151} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4900 4999 5281 5284 5329 5533 5611 5737 5740 5800 5827 5836 5968 9852 9858 9918 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15633 15804 15828 15990 16086 16215 16221 18952 19126 19189 19300 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 26197 26512 27397 27940 27976 28291 28984 30867 30921 30945 32708 32819 34717 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4582 4585 4624 4651 4654 4681 4702 4741 4777 4855 4939 4948 4966 4996 5068 5221 5323 5347 5404 5584 5632 5809 9855 9876 9906 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 18982 19030 19060 19177 19195 19234 19246 19276 19357 19411 19558 19678 19744 19771 19834 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 39331 39643 39715 39829 40126 43387 45253 TCL: Reassign waters to push at step: 135700 PRESSURE: 386700 -50.5636 255.05 -72.5448 309.801 315.084 -441.596 194.27 -748.366 16.0389 GPRESSURE: 386700 90.5983 216.945 -25.4229 259.742 292.43 -507.846 48.9688 -527.681 -14.988 PRESSAVG: 386700 17.3921 -64.7267 -13.3875 95.8367 -45.8371 -28.3207 133.218 -168.835 6.08306 GPRESSAVG: 386700 21.4753 -61.1274 -22.13 96.9647 -48.5917 -21.7456 131.031 -154.046 7.08966 ENERGY: 386700 2727.6897 12097.7245 6375.0823 236.2331 -122265.1336 1990.0669 753.5685 0.0000 30643.9314 -67440.8373 298.4060 -67225.4282 -67230.4875 299.0213 93.5197 122.6800 458143.1958 -7.4540 -6.6756 PRESSURE: 386750 127.502 -85.9851 -328.135 -65.4164 -285.753 8.5529 -115.081 -100.428 -25.0653 GPRESSURE: 386750 85.7652 -100.401 -225.36 -3.69851 -239.502 -43.1568 -161.684 -277.669 -8.76465 PRESSAVG: 386750 -25.5306 -20.5921 -159.303 32.1945 -35.7398 -56.7625 131.294 -266.942 -59.4545 GPRESSAVG: 386750 -24.1264 -19.1239 -157.389 27.5991 -40.0688 -62.5293 137.709 -283.023 -56.5039 ENERGY: 386750 2747.9943 11959.8336 6351.4872 249.4495 -122159.0031 1836.6356 729.2798 0.0000 30748.1209 -67536.2021 299.4206 -67320.9457 -67323.7306 298.9932 -61.1054 -54.1672 458879.6209 -40.2416 -40.2330 TCL: membrane dimensions at step 135800: {16.3280803797 -15.0044787803} TCL: Waters to push Up: 4435 4453 4594 4834 4840 4888 4900 4999 5218 5281 5284 5329 5533 5611 5737 5740 5800 5827 5836 5968 9918 9942 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15633 15804 15828 15990 16086 16215 16221 18952 19126 19189 19390 19528 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 27397 27940 28984 30834 30867 30921 30945 32708 32819 34717 34744 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4582 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5404 5569 5584 5632 5809 9855 9906 9939 10350 10353 10383 10455 10461 10584 10590 10596 10698 10818 14913 14931 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19468 19477 19558 19678 19717 19744 19771 19834 20764 21346 22462 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 37399 38086 38197 39331 39643 39715 39829 43387 45253 TCL: Reassign waters to push at step: 135800 PRESSURE: 386800 -90.5585 47.4772 244.298 212.192 -542.65 -9.29542 198.496 -20.0541 -167.768 GPRESSURE: 386800 -41.0053 31.5954 100.193 260.02 -399.369 124.941 183.895 -17.3795 -300.984 PRESSAVG: 386800 -96.154 29.2201 -152.605 87.9332 -7.13084 -55.3218 -68.9811 -83.6995 -82.8331 GPRESSAVG: 386800 -92.84 14.5727 -149.435 97.4317 -1.85256 -58.4018 -66.3201 -72.7363 -85.9834 ENERGY: 386800 2803.5962 11787.7652 6313.9834 257.9348 -121911.0908 1656.4290 732.9088 0.0000 30918.5986 -67439.8748 301.0807 -67227.2229 -67221.3919 299.8307 -266.9921 -247.1193 458761.5988 -62.0393 -60.2253 PRESSURE: 386850 -276.149 -291.694 105.435 -67.3171 -464.662 92.1418 13.0845 -207.698 94.435 GPRESSURE: 386850 -246.004 -274.577 69.2337 -150.258 -466.21 101.027 27.349 -362.23 132.328 PRESSAVG: 386850 1.674 -237.472 -111.311 -20.9948 46.4827 52.5055 -173.465 -102.541 49.8132 GPRESSAVG: 386850 -0.390215 -217.961 -119.844 -34.8417 49.3075 61.1006 -174.957 -112.766 52.4799 ENERGY: 386850 2748.8384 11949.2776 6355.0491 244.0858 -121816.4703 1527.4882 724.4788 0.0000 30995.8581 -67271.3944 301.8330 -67060.6909 -67046.4075 299.6862 -215.4588 -193.2957 458489.9203 32.6566 33.7991 TCL: membrane dimensions at step 135900: {16.3485301589 -15.0132366827} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4999 5086 5218 5281 5284 5329 5533 5611 5737 5740 5800 5827 5836 5968 9918 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15330 15633 15804 15828 15882 15990 16086 16215 16221 18952 19126 19189 19270 19390 19528 19711 20485 20545 20818 23452 23800 25804 25852 25921 26512 27397 27916 27940 28984 30702 30834 30867 30921 30945 32708 32819 34717 34744 36558 36720 39217 40930 43003 44230 44644 45856 46624 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4897 4939 4948 4966 4996 5068 5221 5323 5347 5404 5554 5569 5632 5809 9855 9906 9939 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15861 16032 16068 16077 16083 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 20764 21346 22462 22699 24979 25423 25456 25732 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 38677 39331 39643 39715 39829 45253 TCL: Reassign waters to push at step: 135900 PRESSURE: 386900 96.562 -80.7287 -244.036 36.6953 140.887 239.733 -109.238 181.652 260.431 GPRESSURE: 386900 98.985 -16.1434 -218.927 -40.5198 142.111 266.292 -67.8455 140.655 259.026 PRESSAVG: 386900 54.7007 -47.3891 -70.6667 121.919 -130.454 219.28 -34.338 -31.7997 -39.1625 GPRESSAVG: 386900 51.9958 -55.5067 -66.3695 128.091 -128.855 218.223 -27.1077 -33.9054 -43.5787 ENERGY: 386900 2750.3664 11981.3336 6415.7037 245.5079 -121849.8681 1862.8728 703.5711 0.0000 30629.8928 -67260.6197 298.2693 -67046.5916 -67040.9543 299.6765 165.9600 166.7073 457524.3533 -38.3051 -40.1460 PRESSURE: 386950 -325.171 224.708 96.1978 159.036 -308.283 46.9283 305.731 368.296 262.96 GPRESSURE: 386950 -177.502 300.959 -53.7466 108.389 -213.805 74.391 214.358 388.802 201.89 PRESSAVG: 386950 -42.8109 27.5853 -21.3409 21.9798 -15.1161 51.8182 157.72 208.555 -0.343431 GPRESSAVG: 386950 -44.4259 23.7114 -21.8471 30.0427 -15.3033 46.7574 153.784 212.77 2.67931 ENERGY: 386950 2830.2762 12034.4734 6336.6924 246.3636 -121775.9421 1677.7922 712.8228 0.0000 30840.2284 -67097.2931 300.3175 -66881.5919 -66882.9944 299.9731 -123.4980 -63.1393 457881.1129 -19.4235 -19.0166 TCL: membrane dimensions at step 136000: {16.368054559 -15.0210167674} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 5086 5218 5281 5284 5329 5533 5611 5737 5740 5800 5827 5836 5968 9918 9987 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15330 15633 15804 15828 15882 15990 16053 16215 16221 18952 19126 19159 19189 19390 19528 19711 20071 20485 20539 20545 20818 21124 23452 23800 25477 25804 25852 25921 26197 26512 27397 27940 27976 28984 30834 30867 30921 30945 32708 34717 34744 36558 36642 36720 39217 40930 41104 43003 44230 44644 45856 46624 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5404 5554 5584 5632 9855 9906 9939 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15861 16032 16068 16077 16083 18982 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19468 19558 19678 19744 19771 19834 20764 21346 22462 22699 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 38833 39019 39331 39643 39715 39829 40126 45253 TCL: Reassign waters to push at step: 136000 WRITING COORDINATES TO DCD FILE AT STEP 387000 WRITING COORDINATES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 387000 -114.725 159.725 -247.295 129.906 172.025 -220.586 -237.945 -54.6535 -198.799 GPRESSURE: 387000 34.0676 144.416 -114.242 131.85 107.741 -264.653 -290.744 -13.8044 -178.682 PRESSAVG: 387000 -77.8631 13.9203 12.8755 -78.2878 -0.912683 -15.2994 169.725 182.327 -38.3158 GPRESSAVG: 387000 -71.7573 16.3901 9.02047 -85.0294 -5.36625 -8.0735 181.151 173.184 -38.6384 TIMING: 387000 CPU: 3824.55, 0.027979/step Wall: 3824.55, 0.027979/step, 0.893773 hours remaining, 88063 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 387000 2781.7672 12047.8299 6377.1533 248.4149 -121847.3331 1632.2329 738.8810 0.0000 30848.2416 -67172.8123 300.3956 -66955.5172 -66960.5914 301.0059 -47.1666 -12.2913 457878.7121 -39.0305 -38.5873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 387000 PRESSURE: 387050 257.059 -81.0031 205.713 66.9416 -168.578 -349.85 37.4082 -114.763 -513.593 GPRESSURE: 387050 71.1741 -131.932 254.764 -33.2961 -37.2066 -293.683 78.405 -90.3733 -384.485 PRESSAVG: 387050 43.3939 -56.5374 168.118 -25.3744 -58.3722 -279.579 10.8282 -55.4135 -5.42062 GPRESSAVG: 387050 39.0026 -59.8052 181.447 -35.1573 -56.0167 -281.44 6.51211 -50.2399 -3.53946 ENERGY: 387050 2707.3172 11966.9148 6401.7675 264.4394 -121925.7229 1726.4771 710.1614 0.0000 30859.7988 -67288.8468 300.5081 -67071.7123 -67077.2300 300.0324 -141.7040 -116.8393 458033.1855 -6.7996 -6.8512 TCL: membrane dimensions at step 136100: {16.3845805529 -15.020495378} TCL: Waters to push Up: 4435 4453 4834 4840 4888 4900 4999 5020 5218 5281 5284 5329 5416 5533 5611 5737 5740 5800 5827 5836 5968 9852 9858 9918 9942 9987 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15330 15345 15633 15804 15828 15882 16053 16215 16221 18952 19018 19096 19126 19189 19270 19390 19711 20071 20485 20545 20818 21124 23452 23800 25804 25852 25921 26512 27397 27763 27940 27976 28984 30834 30867 30921 30945 32708 32819 34717 34744 36558 36642 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 5068 5221 5323 5404 5584 5632 9876 9906 9939 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15861 16032 16068 16077 16083 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19468 19558 19678 19744 19771 19834 20764 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 37273 38086 38197 38833 39331 39643 39715 39829 40126 45253 TCL: Reassign waters to push at step: 136100 PRESSURE: 387100 -19.1634 -154.025 -208.672 124.079 75.4297 103.05 -295.244 86.2205 -19.8943 GPRESSURE: 387100 49.5399 -315.633 -260.555 130.604 105.72 22.9521 -410.97 -47.5412 -73.0838 PRESSAVG: 387100 47.6986 -139.574 -88.9683 78.2485 136.82 -44.373 -243.4 21.6268 0.212108 GPRESSAVG: 387100 43.5095 -141.095 -93.4016 80.5708 136.756 -45.8196 -250.709 20.8502 2.35487 ENERGY: 387100 2720.7370 12097.6284 6360.4759 285.2589 -122086.1781 1888.8445 730.6056 0.0000 30776.1242 -67226.5037 299.6933 -67008.6672 -67018.2226 300.4588 12.1240 27.3920 458257.8388 61.5770 60.8734 PRESSURE: 387150 398.684 15.4033 -118.618 27.6252 580.428 -382.654 -216.568 -292.178 313.678 GPRESSURE: 387150 447.959 -43.0927 -200.449 41.0408 601.261 -404.645 -140.935 -92.3759 297.161 PRESSAVG: 387150 32.34 -173.003 -208.445 -12.0968 7.58068 -85.2762 -267.874 -70.7321 -38.4662 GPRESSAVG: 387150 41.4048 -163.251 -212.939 -7.91002 8.29314 -83.0485 -255.924 -73.7686 -52.094 ENERGY: 387150 2781.4721 11928.9832 6408.4244 252.1383 -122102.2371 1900.7947 708.4755 0.0000 30801.2891 -67320.6598 299.9383 -67105.6649 -67104.9343 300.1690 430.9302 448.7936 457711.5394 0.4848 -0.7987 TCL: membrane dimensions at step 136200: {16.3764399252 -15.0704822147} TCL: Waters to push Up: 4453 4834 4840 4888 4900 4999 5020 5281 5284 5329 5416 5533 5611 5737 5740 5800 5827 5836 5968 9852 9858 9918 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16215 16221 18952 19096 19126 19189 19390 19711 20071 20485 20545 20818 21124 23452 23800 25477 25804 25852 25921 26512 27397 27940 27976 28984 30834 30867 30921 30945 34717 34744 36558 36720 39217 40930 43003 44230 44644 46627 47077 TCL: Waters to push Down: 4429 4432 4468 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5404 5584 5716 9876 9906 10350 10353 10455 10461 10590 10596 10698 10818 14913 14931 14949 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15861 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19468 19558 19678 19744 19771 19834 20764 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 38086 38197 38833 39019 39331 39643 39715 39829 40126 45202 45253 TCL: Reassign waters to push at step: 136200 PRESSURE: 387200 -4.14757 422.445 237.382 126.254 -47.7122 90.6688 101.514 469.481 96.2153 GPRESSURE: 387200 -79.5558 319.619 229.962 -2.62299 9.51485 55.8564 113.739 623.497 137.761 PRESSAVG: 387200 131.153 209.633 -31.343 31.0536 4.55821 -137.185 -180.203 66.1313 1.78625 GPRESSAVG: 387200 122.577 195.391 -26.0427 30.8574 6.21914 -138.661 -188.262 73.7229 6.02456 ENERGY: 387200 2758.9504 12028.0732 6452.9164 259.4696 -122338.7363 2194.4944 714.2585 0.0000 30717.5530 -67213.0207 299.1229 -66997.8188 -67002.7766 300.6702 14.7852 22.5735 457973.5955 45.8325 44.9403 PRESSURE: 387250 -501.412 247.41 417.726 -154.641 -110.78 45.6285 630.793 470.27 98.2855 GPRESSURE: 387250 -406.809 182.635 224.208 -208.037 -138.338 13.7569 488.365 381.218 91.7734 PRESSAVG: 387250 -84.2948 139.018 78.9551 -233.992 100.618 -336.95 148.965 109.995 9.83863 GPRESSAVG: 387250 -78.8855 136.071 69.947 -239.25 95.2516 -332.713 150.303 91.4693 9.45886 ENERGY: 387250 2748.4906 11860.5432 6386.3958 249.9356 -122009.4450 1702.7439 702.6739 0.0000 31050.2948 -67308.3672 302.3631 -67093.6970 -67090.1145 300.0827 -171.3020 -151.1246 458840.0263 8.7205 8.6083 TCL: membrane dimensions at step 136300: {16.3339319793 -15.1076495133} TCL: Waters to push Up: 4435 4453 4834 4840 4900 5020 5218 5281 5284 5329 5482 5533 5611 5740 5800 5827 5836 5968 9858 9918 9942 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 15042 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16053 16215 16221 18952 18979 19096 19126 19159 19189 19270 19390 19711 20071 20485 20545 20818 21124 23800 25477 25804 25852 25921 27397 27940 27976 28984 30867 30921 30945 32708 36558 36642 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4582 4585 4624 4651 4654 4681 4777 4855 4939 4948 4966 4996 5068 5221 5323 5347 5404 5584 5632 9876 9906 9939 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14949 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15861 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 21346 22462 22579 22699 22978 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 38086 38197 38833 39019 39331 39643 39715 39829 40126 45253 TCL: Reassign waters to push at step: 136300 PRESSURE: 387300 -310.897 -116.143 -232.49 -89.5118 61.9155 379.659 107.881 402.942 427.349 GPRESSURE: 387300 -318.888 -138.404 -201.224 -58.6571 115.566 301.948 144.308 343.383 454.204 PRESSAVG: 387300 9.00815 14.5591 -27.1259 -201.955 -111.638 -230.902 224.568 12.2278 -98.5899 GPRESSAVG: 387300 5.06058 15.7467 -20.3952 -194.472 -113.927 -235.646 222.406 18.3822 -97.0602 ENERGY: 387300 2759.2423 11986.0826 6379.5064 252.5020 -121926.8493 1677.5433 722.7952 0.0000 30953.6422 -67195.5353 301.4219 -66978.9845 -66985.1318 300.4972 59.4558 83.6275 458118.8735 -67.0732 -68.6422 PRESSURE: 387350 200.598 -87.5979 -276.581 207.998 251.264 -12.1809 -183.998 -345.581 302.021 GPRESSURE: 387350 235.614 -234.792 -262.745 313.474 209.066 -56.4236 -88.5891 -52.4343 350.404 PRESSAVG: 387350 -42.9524 -32.4338 -134.326 113.62 7.35609 327.884 130.247 181.582 30.2386 GPRESSAVG: 387350 -37.474 -22.8721 -129.849 111.543 10.4309 325.768 123.389 189.46 29.309 ENERGY: 387350 2755.5499 12037.8536 6414.0881 247.4405 -122122.7747 1925.4026 737.4097 0.0000 30779.9396 -67225.0908 299.7304 -67009.6263 -67011.7064 300.3237 251.2942 265.0280 458085.6417 -1.7859 0.7553 LDB: TIME 3844.64 LOAD: AVG 2.60476 MAX 2.71583 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.692004 LDB: TIME 3844.64 LOAD: AVG 2.60476 MAX 2.65634 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.692004 TCL: membrane dimensions at step 136400: {16.3076091104 -15.1052019749} TCL: Waters to push Up: 4453 4834 4840 4900 4915 5020 5218 5281 5284 5329 5416 5482 5533 5611 5740 5800 5827 5836 5968 9852 9858 9918 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14928 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16215 16221 18952 19096 19126 19159 19189 19270 19390 19711 20071 20209 20485 20545 20818 21124 23800 25804 25852 25921 26512 27397 27916 27940 27976 28984 30867 30921 30945 32708 36558 36642 36720 39217 40930 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5404 5569 5584 5632 9876 9906 9939 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15861 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 19876 21346 22462 22579 22699 22978 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 38086 38197 38833 39019 39331 39643 39715 39829 40126 43387 45202 45253 TCL: Reassign waters to push at step: 136400 PRESSURE: 387400 146.332 -86.5278 610.994 287.805 -87.5447 -117.952 336.956 -327.835 114.367 GPRESSURE: 387400 83.8263 -11.895 512.746 333.352 -55.2062 -150.484 205.552 -252.88 252.306 PRESSAVG: 387400 12.9689 -115.123 116.18 232.647 -20.3915 230.286 -7.16563 -149.071 -4.73729 GPRESSAVG: 387400 9.29223 -123.813 109.726 238.906 -23.4493 228.116 14.3448 -154.802 2.28745 ENERGY: 387400 2760.5151 11910.3496 6350.1035 247.3689 -121924.1253 1591.3422 752.3516 0.0000 30930.7793 -67381.3150 301.1993 -67164.5686 -67172.6059 300.5122 57.7181 93.6422 457361.8264 -4.0533 -3.9565 PRESSURE: 387450 31.3012 52.6229 -60.3016 50.0845 -13.9364 -426.156 6.256 -150.647 74.5394 GPRESSURE: 387450 138.078 205.845 -30.8606 50.4085 26.1506 -394.886 -4.45324 16.6922 19.3068 PRESSAVG: 387450 -16.2127 50.2363 165.331 278.909 63.9907 -100.929 37.1625 -98.6494 -12.6413 GPRESSAVG: 387450 -20.4447 56.3932 171.989 265.59 68.305 -95.417 28.4516 -93.0463 -11.3994 ENERGY: 387450 2760.4075 12019.5550 6410.9220 251.2026 -122302.6009 1878.7248 745.1631 0.0000 30811.0753 -67425.5505 300.0336 -67211.6887 -67210.2934 299.9620 30.6347 61.1786 457511.0919 11.7123 12.1536 TCL: membrane dimensions at step 136500: {16.353191831 -15.1595168243} TCL: Waters to push Up: 4453 4834 4840 4900 4915 4999 5020 5218 5281 5284 5329 5482 5533 5611 5737 5740 5800 5827 5836 5968 9918 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16086 16215 16221 18952 19096 19126 19159 19189 19270 19390 19711 20071 20209 20485 20545 20818 21124 21766 23452 23800 25477 25804 25852 25921 26512 27397 27916 27940 28144 28984 30867 30945 34717 36558 36642 36720 39217 40930 44230 44644 46627 47077 TCL: Waters to push Down: 4432 4444 4468 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5347 5404 5554 5569 5584 5632 9876 9906 9939 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 19000 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 19876 20764 21346 22462 22579 22699 24403 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 30885 32765 32822 34726 34732 36588 36657 36723 38086 38197 38833 39019 39331 39643 39715 39829 40126 45202 45253 TCL: Reassign waters to push at step: 136500 PRESSURE: 387500 182.312 272.632 -260.434 -12.6938 170.863 -85.2749 -203.582 74.2986 -460.418 GPRESSURE: 387500 225.863 224.189 -263.244 20.4763 58.3698 -205.242 -253.526 34.9882 -288.661 PRESSAVG: 387500 -62.2427 227.015 -255.671 74.5866 127.189 -237.524 -157.905 26.4492 -30.6644 GPRESSAVG: 387500 -55.5488 225.647 -248.671 88.7941 121.351 -236.859 -161.144 35.3958 -31.5112 TIMING: 387500 CPU: 3838.54, 0.0279809/step Wall: 3838.54, 0.0279809/step, 0.889949 hours remaining, 87774 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 387500 2720.6182 11973.4491 6425.8737 265.6476 -121719.1393 1574.0357 748.3873 0.0000 30734.2515 -67276.8761 299.2855 -67062.5437 -67064.2350 299.6512 -35.7473 -1.4763 458334.9860 11.4273 11.4304 PRESSURE: 387550 -178.463 23.6303 -448.289 -218.367 -92.7609 -186.333 -244.907 -405.622 -577.991 GPRESSURE: 387550 -125.929 26.3243 -515.083 -176.183 -105.372 -147.299 -386.915 -282.594 -597.447 PRESSAVG: 387550 35.5898 65.7091 -126.218 -222.061 -85.2815 -182.126 20.2769 -234.98 75.0306 GPRESSAVG: 387550 38.2474 77.2382 -132.885 -231.545 -89.9554 -191.954 21.1791 -237.213 70.8047 ENERGY: 387550 2719.9525 12036.7680 6387.0192 242.5754 -121807.1035 1681.1326 737.7068 0.0000 30748.8148 -67253.1341 299.4274 -67039.9538 -67039.2190 300.0277 -283.0715 -276.2495 458863.3728 8.4463 6.3655 TCL: membrane dimensions at step 136600: {16.3555764766 -15.0828969935} TCL: Waters to push Up: 4435 4453 4834 4840 4900 4999 5020 5218 5281 5284 5329 5416 5482 5533 5611 5737 5740 5800 5827 5836 5968 9918 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16053 16086 16215 16221 18952 19096 19126 19189 19270 19390 19711 20209 20485 20545 20818 21124 23800 25804 25852 25921 27235 27397 27763 27940 28984 30834 30867 30921 30945 34717 36642 36720 39217 40930 44230 44644 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4582 4585 4624 4651 4654 4681 4702 4771 4777 4855 4939 4948 4966 4996 5068 5182 5221 5323 5347 5404 5554 5569 5584 5632 9876 9906 9939 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19357 19411 19477 19558 19678 19717 19744 19771 19834 19876 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 37399 38086 38197 38833 39019 39331 39643 39715 39829 45202 45253 TCL: Reassign waters to push at step: 136600 PRESSURE: 387600 513.686 -376.882 -41.2334 100.942 -47.2805 187.577 -1.054 -202.253 12.6256 GPRESSURE: 387600 535.99 -245.282 81.7682 263.52 102.004 317.067 -132.427 -218.258 -21.0779 PRESSAVG: 387600 -25.8746 -33.9099 -232.81 63.3823 -27.2149 126.028 -94.3451 -259.512 34.0374 GPRESSAVG: 387600 -33.5127 -40.386 -232.019 76.0661 -19.7582 127.996 -104.155 -253.599 33.3663 ENERGY: 387600 2734.4511 11989.2921 6409.7866 238.1162 -121840.3781 1571.7856 772.7728 0.0000 30835.0168 -67289.1570 300.2668 -67073.8284 -67078.6300 299.7054 159.6771 205.6385 457401.6138 -6.3507 -6.6349 PRESSURE: 387650 179.225 64.4911 -127.693 753.193 7.02261 223.122 112.48 -100.462 59.387 GPRESSURE: 387650 412.96 -6.03369 -285.867 637.598 -81.7221 285.04 50.2625 -113.824 61.7942 PRESSAVG: 387650 -23.9839 -355.157 -13.9696 276.039 -28.9081 271.752 90.7577 -65.4768 -2.3967 GPRESSAVG: 387650 -24.9177 -360.821 -22.8334 273.119 -23.3308 274.065 99.5216 -72.2587 -4.91543 ENERGY: 387650 2727.5228 12037.1549 6375.3495 262.3058 -122137.2048 1833.9238 748.1810 0.0000 30948.4434 -67204.3236 301.3713 -66990.4987 -66990.9776 300.1999 81.8781 131.0108 457786.9217 -18.4296 -17.7213 TCL: membrane dimensions at step 136700: {16.3635975527 -15.0708127117} TCL: Waters to push Up: 4453 4834 4840 4900 4915 4999 5020 5218 5281 5284 5329 5416 5482 5533 5611 5740 5800 5827 5836 5968 9882 9918 9927 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16215 16221 18952 19096 19126 19132 19189 19270 19390 20209 20485 20545 20818 23452 23800 25804 25852 25921 26197 26512 27397 27763 27940 27976 28984 30834 30867 30921 30945 32708 34744 36642 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 4996 5068 5182 5221 5323 5347 5404 5569 5584 5632 9876 9906 9939 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19357 19411 19477 19558 19678 19744 19771 19834 19876 20764 21346 22462 22579 22699 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 30885 32765 32822 34726 34732 36588 36657 36723 38086 38197 39019 39331 39643 39715 39829 40126 43387 TCL: Reassign waters to push at step: 136700 PRESSURE: 387700 328.777 29.4997 -175.258 271.54 -195.475 73.0128 562.875 -117.854 334.249 GPRESSURE: 387700 286.149 -13.4015 -169.895 297.376 -172.973 86.8505 460.785 -42.6969 390.449 PRESSAVG: 387700 73.6442 -55.4067 -340.802 450.917 -2.13197 175.808 174.184 -96.2172 31.8873 GPRESSAVG: 387700 81.8914 -59.4116 -346.334 460.27 -17.7567 185.991 176.911 -92.5659 34.6448 ENERGY: 387700 2856.9713 12012.2485 6413.9754 264.9254 -122225.7864 1876.2344 742.6464 0.0000 30977.8839 -67080.9011 301.6580 -66866.3395 -66866.6393 301.1371 155.8504 167.8749 457522.7920 34.4665 32.9265 PRESSURE: 387750 328.847 3.74203 -731.259 -442.256 213.718 129.483 -326.533 321.013 -135 GPRESSURE: 387750 347.911 105.453 -645.147 -649.115 304.526 172.676 -189.892 137.289 -101.055 PRESSAVG: 387750 81.2464 -5.7059 -353.588 -124.709 -31.8364 3.92722 280.242 52.2822 -5.34016 GPRESSAVG: 387750 77.8246 -0.0707941 -345.179 -123.411 -21.2374 -8.99018 276.265 50.3837 -5.81767 ENERGY: 387750 2763.6528 12123.6695 6365.3438 227.9011 -121799.6901 1658.3154 726.4383 0.0000 30883.2896 -67051.0796 300.7369 -66834.0921 -66839.2984 301.1916 135.8549 183.7938 457666.7892 14.6900 16.9232 TCL: membrane dimensions at step 136800: {16.3067655489 -15.0871247161} TCL: Waters to push Up: 4453 4834 4840 4900 4915 4999 5020 5281 5284 5329 5416 5482 5533 5611 5740 5800 5827 5836 5968 9918 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16029 16053 16215 16221 18952 19126 19189 19270 19390 20071 20209 20485 20545 20818 21766 23800 25804 25852 25921 26197 26512 27397 27763 27940 28984 30867 30921 30945 32708 36642 36720 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4741 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5347 5404 5554 5584 5632 9855 9876 9906 9939 10287 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19477 19558 19678 19744 19771 19834 19876 20764 21346 22462 22699 24403 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 30885 32765 32822 34726 34732 36588 36657 36723 38086 38197 38677 39019 39331 39643 39715 39829 40126 43387 TCL: Reassign waters to push at step: 136800 PRESSURE: 387800 -97.9991 283.648 -632.362 -343.581 -212.371 -232.122 -786.281 98.7522 -444.517 GPRESSURE: 387800 -107.531 169.404 -609.053 -243.328 -192.932 -202.688 -627.878 35.6205 -409.083 PRESSAVG: 387800 72.3408 241.672 -427.048 -366.937 66.7785 -193.608 -342.025 106.988 -12.1913 GPRESSAVG: 387800 69.1581 244.068 -431.582 -369.877 63.1953 -193.934 -339.203 98.9299 -7.10665 ENERGY: 387800 2751.1343 11946.3709 6363.9208 236.1007 -122023.7424 1825.0428 728.9987 0.0000 30919.3519 -67252.8223 301.0880 -67036.9848 -67035.4101 301.1950 -251.6288 -236.5152 458534.5416 42.3093 41.7489 PRESSURE: 387850 -236.192 323.185 -465.627 70.4676 -269.503 -139.102 -616.666 267.416 -520.068 GPRESSURE: 387850 -196.203 202.891 -475.662 -74.2112 -303.838 -64.9842 -503.031 169.904 -501.71 PRESSAVG: 387850 -42.1757 384.735 -171.501 -76.7324 54.3651 -397.952 -360.078 -29.2317 -43.2482 GPRESSAVG: 387850 -39.3043 380.04 -159.625 -73.6319 55.9748 -395.557 -357.472 -36.7062 -41.6565 ENERGY: 387850 2747.0219 11893.4222 6338.4530 279.6322 -122144.3923 1886.9422 768.8857 0.0000 31070.9970 -67159.0381 302.5647 -66945.2562 -66937.3412 300.7563 -341.9207 -333.9169 459557.3922 -10.3529 -8.3287 TCL: membrane dimensions at step 136900: {16.2727932062 -15.0682048975} TCL: Waters to push Up: 4453 4594 4834 4840 4900 4999 5020 5218 5281 5284 5329 5533 5611 5737 5740 5800 5827 5836 5968 9858 9918 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15633 15804 15828 15882 15990 16029 16215 16221 18952 19126 19189 19300 19390 19711 20071 20209 20485 20545 20818 21766 23800 25804 25852 25921 26197 26512 27397 27763 27940 28984 30867 30921 30945 32708 36642 36720 39217 40930 44230 44644 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4777 4855 4939 4948 4966 4996 5068 5221 5323 5347 5404 5554 5584 5632 9855 9876 9906 9939 10188 10287 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 16032 16068 16077 16083 18982 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19876 21346 22462 22699 22978 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 36723 38086 38197 39019 39331 39643 39715 39829 40126 43387 45202 TCL: Reassign waters to push at step: 136900 PRESSURE: 387900 120.429 -395.31 -283.056 -2.81765 -607.896 -447.009 -259.294 -238.769 -179.864 GPRESSURE: 387900 60.1518 -291.926 -357.391 11.323 -399.068 -577.672 -156.88 -261.503 -169.025 PRESSAVG: 387900 12.0817 -139.163 -111.913 -57.5918 -122.722 -424.216 -169.297 -105.048 -59.8621 GPRESSAVG: 387900 8.28898 -141.235 -122.986 -48.4904 -122.571 -425.247 -187.073 -106.577 -63.6315 ENERGY: 387900 2794.8797 12102.4100 6420.7328 226.6066 -121965.0688 1695.0497 751.8915 0.0000 30766.3707 -67207.1278 299.5983 -66993.1016 -66983.7989 301.5239 -222.4439 -169.3136 458083.4264 -56.8340 -59.3044 PRESSURE: 387950 284.73 75.2372 77.3793 621.851 329.596 60.7461 206.624 244.547 -632.256 GPRESSURE: 387950 142.354 51.1264 87.8005 635.085 395.119 23.0979 406.533 249.292 -477.233 PRESSAVG: 387950 19.2376 -111.494 -64.2445 419.563 16.9192 -209.22 -37.0807 1.70837 -22.5197 GPRESSAVG: 387950 13.8191 -113.55 -65.9525 406.447 16.4593 -207.206 -27.617 0.820168 -20.231 ENERGY: 387950 2835.0314 12057.8234 6378.4047 278.3941 -122267.5003 1751.4147 722.1328 0.0000 30876.9775 -67367.3218 300.6754 -67148.7076 -67159.4521 300.3614 -5.9767 20.0798 457382.3034 4.5457 3.3491 TCL: membrane dimensions at step 137000: {16.3071866289 -15.0820638481} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4900 4999 5020 5218 5281 5284 5329 5416 5482 5533 5611 5740 5800 5827 5836 5905 5968 9882 9918 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 19126 19189 19300 19390 19711 20071 20209 20485 20545 20818 21766 22450 23800 25804 25852 25921 26197 26512 27397 27940 28984 30867 30921 30945 32708 36558 36642 39217 40930 44230 44644 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4855 4939 4948 4966 4996 5068 5221 5323 5347 5404 5554 5584 5632 9855 9876 9906 9939 10188 10287 10350 10353 10383 10434 10455 10461 10590 10596 10698 10722 10818 14913 14931 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 15654 16032 16068 16077 16083 18982 19030 19060 19147 19195 19246 19276 19357 19477 19558 19678 19717 19744 19771 19834 19876 20764 21346 22462 22699 22978 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 38086 38197 39019 39331 39643 39715 39829 43387 45202 TCL: Reassign waters to push at step: 137000 PRESSURE: 388000 -262.775 114.772 205.938 -102.608 28.8379 422.888 450.13 221.892 -305.042 GPRESSURE: 388000 -174.823 250.067 171.31 -28.2848 16.7621 382.173 511.348 231.537 -344.875 PRESSAVG: 388000 -21.0964 165.766 -41.6982 393.433 61.5719 160.268 239.07 194.158 65.3236 GPRESSAVG: 388000 -14.7892 185.701 -43.7783 391.601 53.5111 159.936 244.288 200.409 66.6701 TIMING: 388000 CPU: 3852.64, 0.0281927/step Wall: 3852.64, 0.0281927/step, 0.89277 hours remaining, 87940 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 388000 2763.3334 12059.6910 6411.6317 262.9815 -122102.8091 1819.7838 752.0990 0.0000 30653.7568 -67379.5318 298.5017 -67162.4635 -67169.2331 299.6918 -179.6597 -167.6451 458051.5092 35.2664 35.1306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 388000 WRITING COORDINATES TO DCD FILE AT STEP 388000 WRITING COORDINATES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 388050 259.65 529.34 179.209 -44.5813 121.543 469.231 150.877 -229.69 226.163 GPRESSURE: 388050 286.568 379.489 108.312 0.0667404 240.851 347.009 103.429 -162.027 151.656 PRESSAVG: 388050 -21.2927 394.217 54.527 -32.8775 38.873 289.016 129.951 -188.425 -44.4107 GPRESSAVG: 388050 -26.6651 381.522 48.2452 -19.0449 47.8689 287.139 122.213 -187.437 -46.537 ENERGY: 388050 2748.6999 12142.1907 6389.2780 259.3032 -121992.2026 1781.3856 731.6093 0.0000 30756.2939 -67183.4419 299.5002 -66967.6586 -66966.7056 299.7565 202.4520 226.3582 457890.8492 -8.9434 -8.4444 TCL: membrane dimensions at step 137100: {16.3304898006 -15.0519602202} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4900 4999 5020 5218 5281 5284 5329 5416 5533 5611 5737 5740 5800 5827 5836 5968 9852 9882 9918 9987 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 19126 19189 19300 19390 19711 20071 20209 20398 20485 20545 20818 23452 23800 25804 25852 25921 26197 26512 27397 27916 27940 28291 28984 30834 30867 30921 30945 32708 36558 36642 36720 39217 40930 44230 44644 45778 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4582 4585 4624 4651 4654 4681 4702 4777 4855 4939 4948 4966 4996 5068 5200 5221 5323 5404 5554 5569 5632 9855 9876 9906 9939 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 16032 16068 16077 16083 18982 19030 19060 19147 19177 19195 19246 19276 19333 19357 19477 19558 19678 19744 19771 19834 19861 20764 21346 22462 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 37399 38086 38197 38671 38833 39019 39331 39643 39715 39829 40126 43387 TCL: Reassign waters to push at step: 137100 PRESSURE: 388100 143.076 224.423 197.407 -158.125 270.769 305.81 -70.4102 32.3775 169.684 GPRESSURE: 388100 153.885 227.002 89.9253 -273.979 296.261 200.424 -15.4321 49.5605 160.339 PRESSAVG: 388100 -100.24 266.304 69.3834 -253.765 -77.4998 301.218 -100.296 -235.374 65.9303 GPRESSAVG: 388100 -96.3895 267.658 77.5452 -259.986 -81.636 303.102 -106.911 -244.084 61.1039 ENERGY: 388100 2787.3621 12187.3961 6383.8655 244.9627 -122214.0155 1840.5570 732.7672 0.0000 31000.5962 -67036.5088 301.8792 -66815.1723 -66832.3193 302.1238 194.5096 203.4952 457445.1636 -37.2698 -38.9739 PRESSURE: 388150 -517.766 39.6392 275.731 69.2033 -297.825 -390.692 -207.714 -248.285 -185.248 GPRESSURE: 388150 -520.413 168.047 263.652 82.8211 -150.622 -217.029 -126.95 -105.416 -211.617 PRESSAVG: 388150 26.9264 21.6618 268.149 -178.474 -37.1505 -222.612 -123.247 -263.436 -27.697 GPRESSAVG: 388150 20.8296 31.1901 270.372 -167.741 -27.0117 -224.612 -118.913 -259.131 -23.3541 ENERGY: 388150 2763.6497 12130.4258 6397.3146 262.0976 -122030.5156 1749.9122 728.8160 0.0000 30752.0035 -67246.2961 299.4584 -67023.8342 -67040.0728 300.6095 -333.6133 -294.2173 457927.3728 -12.6404 -9.8454 TCL: membrane dimensions at step 137200: {16.3587342836 -15.0351865851} TCL: Waters to push Up: 4453 4594 4834 4840 4900 4999 5020 5281 5284 5416 5470 5482 5533 5611 5740 5800 5827 5836 5968 9852 9882 9918 9987 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 19126 19189 19300 19390 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 26197 26260 27397 28291 28984 30867 30921 30945 32708 34717 36558 36642 36720 39217 40930 43003 44230 44644 45856 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4777 4855 4939 4966 4996 5068 5200 5221 5323 5404 5554 5569 5632 5809 9855 9876 9906 9939 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 16032 16068 16077 16083 18982 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19861 21346 22462 22579 22699 22978 24928 24979 25423 25456 25732 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 37399 38086 38197 38833 39331 39643 39715 39829 40126 43387 45202 TCL: Reassign waters to push at step: 137200 PRESSURE: 388200 1.31354 88.8933 721.966 434.138 345.888 132.798 208.559 384.633 -178.994 GPRESSURE: 388200 -14.3627 100.119 772.588 432.124 411.498 92.7504 -19.7805 504.605 -98.5235 PRESSAVG: 388200 -0.78128 -107.481 521.847 146.836 59.0139 -244.83 54.7628 1.89425 80.3939 GPRESSAVG: 388200 2.7849 -106.454 523.196 149.783 58.4468 -246.876 48.9027 8.60024 79.0979 ENERGY: 388200 2770.4064 11960.9051 6348.6115 237.5906 -122460.1013 2001.6198 719.8811 0.0000 31263.4282 -67157.6585 304.4386 -66939.0584 -66941.3516 301.4092 56.0689 99.5373 457190.5383 46.2089 46.7765 PRESSURE: 388250 364.697 -106.143 -271.455 243.638 -324.99 301.23 -334.963 205.406 -274.889 GPRESSURE: 388250 453.398 -0.46435 -340.399 159.835 -292.112 217.847 -269.243 177.697 -316.279 PRESSAVG: 388250 -16.7696 -38.8909 381.771 336.711 -17.6492 87.6804 41.1755 197.42 -21.45 GPRESSAVG: 388250 -14.9108 -33.5936 378.142 325.016 -17.0332 102.028 48.4106 188.248 -26.9668 ENERGY: 388250 2771.3751 12102.3737 6386.6216 246.7573 -122091.5379 1852.3034 732.6182 0.0000 30799.5223 -67199.9664 299.9211 -66979.7496 -66988.2148 301.1638 -78.3939 -51.6643 457736.8527 -18.6229 -19.6369 TCL: membrane dimensions at step 137300: {16.3397987278 -15.0227343332} TCL: Waters to push Up: 4453 4594 4834 4840 4900 4915 4999 5020 5281 5284 5329 5416 5470 5482 5533 5611 5740 5800 5827 5836 5968 9852 9882 9918 9987 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16215 16221 18952 19126 19189 19300 19390 19528 19711 20071 20209 20398 20485 20545 20818 21124 23800 25804 25852 25921 26197 26260 26512 27397 28291 28984 30834 30867 30921 30945 32708 34717 36642 36720 39217 40930 44230 44644 46627 47077 TCL: Waters to push Down: 4429 4444 4468 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 4996 5068 5200 5221 5323 5404 5569 5584 5809 9855 9876 9906 9939 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19357 19411 19558 19678 19717 19744 19771 19834 19861 21346 22462 22579 22699 22978 24979 25423 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 34726 34732 36588 36657 37399 38086 38197 38833 39019 39331 39643 39715 39829 43387 45202 TCL: Reassign waters to push at step: 137300 PRESSURE: 388300 85.8493 -82.5942 -264.127 200.696 -154.103 157.368 -96.889 -232.587 -388.397 GPRESSURE: 388300 71.9418 -6.54437 -234.494 24.3517 -38.0337 294.598 -103.398 -242.855 -461.925 PRESSAVG: 388300 17.2518 -123.638 9.16857 221.559 -143.818 217.87 88.9253 -64.2466 13.4082 GPRESSAVG: 388300 16.7429 -137.222 22.2378 233.697 -145.461 206.89 85.0031 -60.9132 12.6498 ENERGY: 388300 2731.3542 12056.5694 6305.4211 253.3896 -121910.2901 1589.4801 743.0084 0.0000 30930.7788 -67300.2885 301.1993 -67084.2662 -67076.9522 301.2947 -152.2169 -142.6724 457256.5640 -37.7194 -38.6895 PRESSURE: 388350 254.164 -40.974 181.959 -37.7032 -253.444 -118.019 350.171 -371.04 -333.111 GPRESSURE: 388350 236.024 -65.5698 320.881 31.4272 -178.919 -95.9034 235.72 -314.156 -328.485 PRESSAVG: 388350 26.6046 95.3924 61.827 219.915 54.1623 33.338 228.224 -370.443 72.8174 GPRESSAVG: 388350 27.3954 100.447 65.7757 216.753 55.8376 33.2591 221.931 -363.254 71.7902 ENERGY: 388350 2796.3198 12035.4794 6383.9879 250.2612 -122313.7518 1856.4372 739.1599 0.0000 30880.3372 -67371.7691 300.7081 -67160.3048 -67136.7755 300.8168 -110.7970 -90.4602 457229.8003 51.1947 51.6744 TCL: membrane dimensions at step 137400: {16.3521889853 -15.0439346464} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5218 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16215 16221 18952 19096 19126 19189 19300 19390 19528 19711 20071 20209 20398 20485 20545 20818 21124 21766 23800 25804 25852 25921 26197 26512 27397 28291 28984 30834 30867 30921 30945 34717 36558 36642 36720 39217 40930 44230 44644 46627 47077 TCL: Waters to push Down: 4429 4444 4468 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4939 4948 4966 4996 5068 5200 5221 5323 5404 5554 5569 5632 5716 5809 9855 9876 9906 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 21346 22462 22699 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 30897 32765 32822 32855 34726 34732 36588 36657 36910 37399 38086 38197 38677 38833 39331 39643 39715 39829 43387 45202 45253 TCL: Reassign waters to push at step: 137400 PRESSURE: 388400 -774.652 117.911 -146.864 209.409 -147.446 -349.511 -365.124 -230.636 -450.443 GPRESSURE: 388400 -741.907 15.2998 -72.1756 194.826 -155.677 -393.39 -310.623 -176.067 -403.323 PRESSAVG: 388400 -38.3718 230.755 99.9333 171.783 18.9453 -157.396 75.4164 -227.791 -62.4382 GPRESSAVG: 388400 -34.0185 232.043 90.5834 179.48 10.3151 -158.423 81.5753 -230.946 -60.9729 ENERGY: 388400 2782.7591 12116.9687 6358.4807 237.2442 -122038.1574 1600.7799 720.6202 0.0000 30797.1526 -67424.1520 299.8981 -67209.0849 -67202.1948 300.1978 -457.5137 -433.6355 457746.9861 -27.2882 -28.2254 PRESSURE: 388450 252.942 -94.3234 6.38849 94.163 -53.0052 179.483 -74.4942 244.396 -86.4954 GPRESSURE: 388450 282.635 -226.686 70.9167 222.273 -11.9189 239.025 -124.075 251.408 -80.9921 PRESSAVG: 388450 14.3531 69.7353 101.597 224.416 -63.7415 28.58 -94.6381 155.908 -33.5046 GPRESSAVG: 388450 19.2507 60.9503 100.681 214.094 -58.0697 30.1126 -101.509 151.112 -37.9205 ENERGY: 388450 2737.7741 12041.9036 6339.8817 244.2961 -121959.5603 1683.9206 730.9496 0.0000 30657.7910 -67523.0436 298.5410 -67308.7510 -67301.2639 299.5902 37.8137 63.2414 456891.6772 -27.6310 -25.5798 TCL: membrane dimensions at step 137500: {16.2771911114 -15.007366522} TCL: Waters to push Up: 4453 4594 4834 4840 4900 4915 4999 5020 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9852 9918 9942 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16215 16221 18952 19096 19126 19189 19300 19390 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 26512 27397 27916 28291 28984 30834 30867 30921 30945 32708 34717 36558 36642 36720 39217 40930 44230 44644 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4771 4777 4789 4855 4939 4948 4966 4996 5068 5200 5221 5323 5347 5404 5554 5632 5809 9855 9876 9906 9939 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19357 19558 19678 19717 19744 19771 19834 21346 22462 22699 24979 25423 25456 25732 25849 26110 26497 27346 28240 30876 30882 30897 32765 32822 34726 34732 36588 36657 36910 38086 38197 38833 39019 39331 39643 39715 39829 40126 43387 45202 45592 TCL: Reassign waters to push at step: 137500 PRESSURE: 388500 -264.816 190.34 -83.5822 64.6293 263.825 -285.171 148.461 -315.882 -416.189 GPRESSURE: 388500 -92.1866 314.634 -67.325 30.8134 223.272 -173.135 223.015 -119.355 -495.092 PRESSAVG: 388500 -53.0248 11.5229 -164.666 44.624 120.251 38.6003 -72.6248 72.1944 -89.8891 GPRESSAVG: 388500 -45.162 24.4467 -157.07 47.2052 119.533 40.2898 -64.6947 89.6981 -89.1171 TIMING: 388500 CPU: 3866.8, 0.0283236/step Wall: 3866.8, 0.0283236/step, 0.89298 hours remaining, 87834 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 388500 2790.6636 11941.4640 6301.3237 249.8219 -122150.4778 1655.9829 725.3008 0.0000 30899.1667 -67586.7541 300.8915 -67372.6939 -67365.3838 299.3897 -139.0598 -121.3357 457464.2342 -7.5543 -4.9154 PRESSURE: 388550 -286.159 362.864 161.707 171.118 -128.571 339.577 358.112 98.9279 -468.473 GPRESSURE: 388550 -264.224 217.35 89.4605 181.146 -118.915 161.548 254.135 42.7719 -442.201 PRESSAVG: 388550 91.3947 91.4071 -74.4695 -46.5738 -27.6663 195.488 97.1824 35.6515 -49.9451 GPRESSAVG: 388550 85.9996 81.3119 -84.5772 -35.1437 -25.4874 195.606 97.5273 29.7027 -51.7057 ENERGY: 388550 2751.7300 11940.9249 6370.2543 236.3723 -122036.1456 1601.8368 737.1439 0.0000 30615.9787 -67781.9048 298.1338 -67568.4073 -67559.4097 299.1694 -294.4008 -275.1134 457482.9811 4.5945 2.9355 TCL: membrane dimensions at step 137600: {16.278043869 -15.0149011055} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5218 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 14982 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16215 16221 18952 19096 19126 19189 19300 19390 19528 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 26260 26512 27397 27916 28984 30867 30921 30945 32708 34717 36558 36720 39217 40930 44230 44644 45778 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4789 4855 4939 4948 4966 4996 5068 5200 5221 5323 5347 5404 5554 5632 9855 9876 9906 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 16032 16068 16077 16083 18982 19030 19060 19147 19177 19195 19246 19276 19333 19357 19558 19678 19744 19771 19834 21346 22108 22462 22699 22978 24979 25423 25456 25732 25849 26110 26497 27346 28240 30876 30882 30897 32765 32822 32855 34726 34732 36588 36657 36723 36910 38086 38197 38833 39019 39331 39643 39715 39829 40126 43387 43858 45202 45592 TCL: Reassign waters to push at step: 137600 PRESSURE: 388600 -84.6825 32.0037 205.493 -5.18969 -131.572 -364.463 411.99 -241.777 207.965 GPRESSURE: 388600 -23.3553 98.1063 188.418 77.9721 -62.2967 -276.244 472.138 -85.0291 160.319 PRESSAVG: 388600 23.7364 -15.9554 121.466 -159.927 -0.126521 65.5854 316.751 -31.9799 -8.79129 GPRESSAVG: 388600 17.1878 -18.2549 124.877 -159.843 2.55594 60.5056 319.135 -35.5618 -10.1186 ENERGY: 388600 2740.7645 12043.2787 6337.4553 248.9903 -122085.1214 1606.3400 714.0516 0.0000 30633.6602 -67760.5808 298.3060 -67546.0495 -67547.7217 298.0251 -2.7629 24.8890 457731.3784 4.9395 3.2084 PRESSURE: 388650 35.9032 242.087 -149.997 633.96 -25.6449 -163.556 -263.074 -76.6988 407.012 GPRESSURE: 388650 14.7351 231.023 44.2239 574.036 65.7896 -193.294 -305.289 -58.2404 459.958 PRESSAVG: 388650 -30.8017 75.0345 -82.3603 230.362 92.1957 -309.049 -12.7749 -140.482 26.7236 GPRESSAVG: 388650 -26.7394 80.7752 -75.1727 221.594 94.0472 -307.129 -9.39279 -129.882 27.0784 ENERGY: 388650 2764.2052 11919.6749 6331.4091 250.4486 -122127.8626 1757.8394 735.0434 0.0000 30747.3861 -67621.8559 299.4134 -67402.1131 -67424.2888 299.6334 139.0901 180.1607 457609.3714 29.3725 31.4621 TCL: membrane dimensions at step 137700: {16.277258973 -14.9925616041} TCL: Waters to push Up: 4453 4594 4630 4768 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10716 11181 14871 14880 14925 14928 14982 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 19126 19189 19270 19300 19390 19711 20071 20398 20485 20545 20818 21124 23800 25804 25852 25921 26512 27397 27916 28984 30834 30867 30921 30945 32708 34717 36558 39217 40930 44230 44644 45778 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4789 4855 4939 4948 4966 4996 5068 5200 5221 5323 5347 5404 5554 5632 9855 9906 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15471 15486 15489 15522 15549 15615 15618 16032 16068 16077 16083 18982 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19771 19834 21346 22462 22579 22699 22978 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 38833 39019 39331 39643 39715 39829 40126 43387 45592 TCL: Reassign waters to push at step: 137700 PRESSURE: 388700 33.0372 -19.4649 277.231 377.432 -290.629 -405.368 212.838 -239.377 139.946 GPRESSURE: 388700 1.38652 -28.7324 220.925 411.276 -223.934 -319.332 196.94 -205.007 156.565 PRESSAVG: 388700 -23.1307 -56.6868 76.4653 392.863 -38.6768 -358.405 -78.9296 -185.567 11.2662 GPRESSAVG: 388700 -39.1106 -56.5455 76.2249 394.921 -25.6982 -359.92 -80.3988 -186.712 12.1839 ENERGY: 388700 2766.6818 12057.0375 6374.4566 247.3068 -121992.6362 1515.2603 744.4558 0.0000 30793.2128 -67494.2246 299.8597 -67279.0668 -67282.2164 299.8742 -39.2152 -21.9941 457846.7626 -16.8471 -17.5416 PRESSURE: 388750 436.282 -219.584 -289.229 -169.103 -344.963 -56.2674 -92.1275 15.4058 -28.8994 GPRESSURE: 388750 451.065 -210.977 -398.782 -164.441 -300.575 -261.261 -54.5315 -127.926 -52.0868 PRESSAVG: 388750 19.4709 -46.6431 -203.63 151.898 -114.204 -119.705 -110.452 -26.9054 -73.5542 GPRESSAVG: 388750 24.0867 -54.7433 -208.241 154.981 -122.294 -128.238 -116.379 -25.0806 -70.4176 ENERGY: 388750 2721.4208 11974.0532 6397.9377 242.4985 -122016.8114 1734.5005 745.6563 0.0000 30871.7151 -67329.0291 300.6241 -67113.6587 -67117.6596 300.2624 20.8064 32.8010 457540.6450 -56.0958 -56.2083 TCL: membrane dimensions at step 137800: {16.2440935545 -14.9847964114} TCL: Waters to push Up: 4435 4453 4594 4630 4768 4834 4840 4900 4915 4999 5020 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16053 16086 16215 16221 18952 19126 19189 19300 19390 19711 20398 20485 20545 20818 21124 21766 23800 25804 25852 25921 26197 26512 27397 27916 28984 30867 30921 30945 32708 34717 36558 36720 39217 40930 44230 44644 45778 46627 47077 TCL: Waters to push Down: 4429 4432 4444 4468 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4939 4948 4966 4996 5068 5200 5221 5323 5347 5404 5554 5632 5809 9855 9876 9906 9939 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 15150 15288 15357 15396 15471 15486 15489 15522 15549 15615 15618 16032 16068 16077 16083 18982 19030 19060 19177 19195 19234 19246 19276 19333 19357 19558 19678 19771 19834 19876 21346 22462 22699 24979 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 36588 36657 36723 38086 38197 38833 39331 39643 39715 39829 40126 43387 43858 45592 TCL: Reassign waters to push at step: 137800 PRESSURE: 388800 -377.168 167.578 -239.332 13.095 -205.551 -414.046 107.357 14.9193 -30.6958 GPRESSURE: 388800 -381.258 154.75 -110.827 86.0222 -111.763 -483.66 60.2806 1.76672 -47.1176 PRESSAVG: 388800 9.20094 -25.962 -284.067 -84.9511 -37.5504 -79.8788 -8.26446 127.565 46.67 GPRESSAVG: 388800 12.6771 -26.838 -276.893 -86.7442 -38.2459 -80.9632 -9.05057 115.978 39.0924 ENERGY: 388800 2750.7285 12011.6794 6353.0959 277.6644 -122063.2419 1763.8120 727.7864 0.0000 30971.8898 -67206.5856 301.5996 -66990.1725 -66998.3435 300.2527 -204.4714 -180.0460 457860.8381 6.1068 4.5079 PRESSURE: 388850 -325.883 276.214 -162.273 99.6967 726.986 -84.6766 -45.267 266.81 53.3572 GPRESSURE: 388850 -303.564 202.377 -200.837 194.1 702.047 -154.471 -39.8603 351.675 151.975 PRESSAVG: 388850 -5.54695 287.121 -284.902 85.6639 11.1367 -178.16 5.01147 235.717 71.9962 GPRESSAVG: 388850 -10.0566 285.324 -283.938 90.3952 12.2565 -172.059 12.3161 233.302 82.9589 ENERGY: 388850 2745.5044 11944.1614 6367.5601 275.8365 -122036.2624 1977.3332 741.0201 0.0000 30766.4032 -67218.4434 299.5986 -67004.6647 -67000.2698 301.1580 151.4867 183.4859 457536.2465 25.8620 28.3863 TCL: membrane dimensions at step 137900: {16.2460426159 -15.0323326018} TCL: Waters to push Up: 4453 4594 4630 4768 4834 4840 4900 4999 5020 5281 5284 5329 5416 5470 5482 5533 5611 5740 5800 5827 5836 5968 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 14982 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16029 16053 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21124 21766 23800 25804 25852 25921 26197 26260 26512 27397 27916 27940 28984 30834 30867 30921 30945 32708 34717 36642 36720 39217 40930 43003 44644 45778 46627 47077 TCL: Waters to push Down: 4432 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4855 4939 4948 4966 4996 5068 5200 5221 5323 5347 5404 5554 5632 5809 9876 9906 9939 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15654 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19558 19678 19717 19771 19834 20764 21346 22462 22699 22978 24403 24979 25456 25732 25849 26110 26368 26497 27346 28240 30876 30882 32765 32822 32855 34726 34732 34762 36588 36657 37273 38086 38197 38833 39331 39643 39715 39829 40126 43387 45592 TCL: Reassign waters to push at step: 137900 PRESSURE: 388900 380.596 126.775 254.37 197.297 -165.3 108.701 -79.643 218.012 605.208 GPRESSURE: 388900 529.748 217.001 331.802 141.22 -203.286 27.8068 -277.147 173.18 552.291 PRESSAVG: 388900 36.2785 102.728 12.6767 16.4784 -60.4377 -47.2906 -145.922 160.044 -24.2792 GPRESSAVG: 388900 44.5216 98.424 3.22759 15.9706 -59.5623 -53.8098 -148.649 177.36 -29.2339 ENERGY: 388900 2799.4342 11960.0869 6409.7554 255.8082 -122079.6190 1835.7724 741.4770 0.0000 30813.3472 -67263.9376 300.0558 -67050.4616 -67044.6868 300.7860 273.5013 292.9179 458209.0295 -16.1461 -14.7582 PRESSURE: 388950 -212.193 229.022 -61.4377 352.271 -64.7132 238.486 100.828 221.244 370.522 GPRESSURE: 388950 -182.403 239.836 -10.9052 425.678 65.6098 312.942 179.313 221.042 279.345 PRESSAVG: 388950 19.3739 58.4121 167.985 149.745 67.6528 20.8509 38.8837 51.5869 63.6213 GPRESSAVG: 388950 14.7727 62.7199 167.735 144.801 70.7817 26.9384 51.1078 39.4057 60.772 ENERGY: 388950 2782.7263 12013.2694 6355.4821 239.2669 -122084.1033 1676.6500 724.8738 0.0000 30998.6327 -67293.2021 301.8600 -67081.0673 -67073.0112 300.2338 31.2052 54.1842 458396.4955 50.2160 48.7754 TCL: membrane dimensions at step 138000: {16.231459122 -15.0234224785} TCL: Waters to push Up: 4453 4594 4630 4768 4834 4840 4900 4915 4999 5020 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 14871 14880 14925 14928 14982 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 19126 19189 19300 19390 19711 20071 20209 20398 20485 20545 20818 21124 23800 25804 25852 25921 26197 26260 26512 27397 27916 27940 28984 30867 30921 30945 32708 34717 36642 36720 39217 40930 43003 44644 45778 46627 47077 TCL: Waters to push Down: 4432 4444 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5221 5323 5347 5404 5554 9876 9906 9939 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 14913 14931 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 15654 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19771 19834 19861 20764 21346 22462 22699 22978 24979 25456 25732 25849 26110 26368 26497 26746 27346 28240 30876 30882 30969 32765 32822 34726 34732 34762 36588 36657 36723 36910 38086 38197 38434 39331 39643 39715 39829 40126 43387 43858 45202 45592 TCL: Reassign waters to push at step: 138000 WRITING COORDINATES TO DCD FILE AT STEP 389000 WRITING COORDINATES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 389000 -198.144 31.7825 -60.0769 -10.8917 -531.312 -84.5781 403.898 72.7955 -344.893 GPRESSURE: 389000 -78.0541 -108.482 -112.524 -79.1745 -687.124 -74.0213 437.443 185.452 -229.604 PRESSAVG: 389000 -28.5249 124.161 18.9495 199.468 -14.2831 -3.20467 337.019 59.3122 98.607 GPRESSAVG: 389000 -29.9057 128.265 25.4215 189.621 -12.9265 11.3181 337.94 54.7582 100.43 TIMING: 389000 CPU: 3880.92, 0.0282388/step Wall: 3880.92, 0.0282388/step, 0.886383 hours remaining, 88071 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 389000 2741.2430 12068.4270 6358.9042 232.4234 -121708.4435 1567.9676 725.7318 0.0000 30827.0825 -67186.6640 300.1895 -66974.9804 -66967.6563 300.8553 -358.1165 -331.5938 459371.4122 18.5997 19.1994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 389000 PRESSURE: 389050 106.313 -171.144 -460.975 -257.718 553.521 -278.968 30.2615 80.1081 -134.431 GPRESSURE: 389050 135.526 -230.319 -500.82 -330.188 513.865 -181.897 -1.15334 57.9296 -120.783 PRESSAVG: 389050 45.6074 6.9571 -288.443 -103.357 -66.2752 -268.401 231.069 65.1435 -33.2921 GPRESSAVG: 389050 45.6202 -7.56209 -290.628 -109.968 -69.3512 -269.964 224.976 70.7725 -31.7674 ENERGY: 389050 2753.0129 11906.3299 6361.7967 234.8192 -121943.8996 1813.9215 715.6409 0.0000 31022.0768 -67136.3017 302.0883 -66918.6640 -66928.0860 300.8419 175.1344 176.2027 459237.3405 -17.9866 -18.4994 TCL: membrane dimensions at step 138100: {16.2315402401 -15.0182029589} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9882 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 19126 19189 19300 19390 19711 20071 20209 20398 20485 20545 20818 21124 22450 23800 25804 25852 25921 26197 26512 27397 27940 28984 30834 30867 30921 30945 32708 34717 36558 36642 36720 39217 40930 44644 45778 46627 47077 47149 TCL: Waters to push Down: 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5554 9855 9876 9906 9939 10113 10188 10350 10353 10383 10455 10461 10596 10698 10818 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 16032 16068 16077 16083 18982 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19861 20764 21346 22462 22699 22978 24979 25456 25732 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 36723 37273 38086 38197 38833 39331 39643 39715 39829 40126 43387 43858 44842 45202 TCL: Reassign waters to push at step: 138100 PRESSURE: 389100 -34.6175 -101.418 -336.899 -53.2227 -251.878 -119.301 -77.06 -161.899 114.08 GPRESSURE: 389100 -106.136 56.1691 -279.408 -247.022 -137.568 -169.371 -46.9309 -55.383 143.886 PRESSAVG: 389100 45.1162 -124.51 -424.705 -194.42 -8.25878 -234.486 -1.85919 -76.6602 78.9771 GPRESSAVG: 389100 39.136 -117.731 -424.371 -199.697 -6.54808 -250.928 0.804148 -79.3196 83.9347 ENERGY: 389100 2802.7543 11979.2510 6316.3702 261.0831 -121890.1052 1655.2526 743.4790 0.0000 30924.9544 -67206.9607 301.1426 -66991.7805 -66990.9701 300.8620 -57.4719 -33.2726 459301.3857 38.6115 38.8409 PRESSURE: 389150 -738.595 -221.642 -159.242 -63.0971 -475.777 287.843 -101.081 150.165 15.6109 GPRESSURE: 389150 -643.555 -145.804 -121.33 -150.111 -450.997 338.028 -163.44 130.903 -6.12858 PRESSAVG: 389150 36.5653 21.3994 -18.5065 140.281 -11.9918 142.504 51.7833 32.8017 19.9926 GPRESSAVG: 389150 33.1632 16.6896 -27.1092 154.382 -8.96624 151.28 51.1842 33.2709 24.3886 ENERGY: 389150 2766.2627 11957.2021 6347.5351 257.1536 -121780.2727 1582.8966 733.3138 0.0000 30804.6747 -67331.2341 299.9713 -67117.8928 -67107.2583 299.9453 -399.5871 -366.8936 459114.9378 14.8554 16.1952 TCL: membrane dimensions at step 138200: {16.2308952346 -14.9734580238} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5416 5470 5482 5533 5611 5740 5800 5827 5836 5968 9882 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 21124 21766 22450 23800 25804 25852 25921 26512 27397 27916 28291 28984 30867 30921 30945 32708 34717 36558 39217 40930 44644 45778 46627 47077 TCL: Waters to push Down: 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4855 4939 4948 4966 4996 5068 5200 5221 5323 5347 5404 5554 5584 9876 9906 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 14913 14931 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19357 19411 19558 19678 19717 19744 19771 19834 19861 20764 21346 22462 22699 22978 24403 24979 25423 25456 25732 25849 26110 26497 27346 28240 30876 30882 30897 32765 32822 34726 34732 34762 36588 36657 37273 38086 38197 39331 39643 39715 39829 40126 43387 43858 44842 TCL: Reassign waters to push at step: 138200 PRESSURE: 389200 60.5457 219.607 223.502 438.198 60.4981 -277.781 192.672 -457.436 -155.773 GPRESSURE: 389200 1.99554 228.459 49.2238 374.026 57.0788 -273.932 240.991 -408.02 -50.6802 PRESSAVG: 389200 -62.1285 25.8987 -64.1945 222.161 49.8266 280.569 -64.3372 107.494 74.3541 GPRESSAVG: 389200 -62.0812 28.9259 -61.8146 220.13 41.5857 280.149 -73.3134 114.59 67.9156 ENERGY: 389200 2700.2695 12037.9811 6369.0617 242.1198 -121990.5238 1826.9073 723.7647 0.0000 30820.8656 -67269.5541 300.1290 -67054.8099 -67052.9229 300.5122 -11.5763 2.7980 458733.4683 20.6841 15.8067 PRESSURE: 389250 -371.045 97.7329 -84.148 236.265 81.4109 -17.9445 -240.727 58.9569 118.535 GPRESSURE: 389250 -324.633 -20.3862 -80.4577 26.2438 74.8771 -69.9777 -150.588 6.01657 134.621 PRESSAVG: 389250 -27.6834 12.7362 36.9242 178.596 -23.4875 -11.8311 -57.9618 -69.5852 -7.80294 GPRESSAVG: 389250 -33.4962 16.1534 35.7316 169.172 -21.1367 -20.5807 -54.2043 -68.0379 -8.04105 ENERGY: 389250 2681.1032 12045.7351 6389.7851 261.2670 -122095.5879 1780.2752 731.9534 0.0000 30878.2275 -67327.2416 300.6876 -67112.9565 -67109.3811 300.1395 -57.0332 -38.3784 458654.7672 -19.6579 -20.8913 TCL: membrane dimensions at step 138300: {16.2127958575 -15.040385532} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5416 5470 5482 5533 5611 5740 5800 5827 5836 5905 5968 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 15042 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21124 23800 25804 25852 25921 27397 27763 27916 28984 30834 30867 30921 30945 32708 34717 36558 36720 39217 40930 43003 44644 45778 46627 47077 TCL: Waters to push Down: 4444 4468 4480 4582 4585 4651 4654 4681 4702 4777 4789 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5434 5554 5584 9876 9906 9939 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19177 19195 19246 19276 19333 19357 19558 19678 19744 19771 19834 19861 20764 21346 22462 22699 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 30882 32765 32807 32822 34726 34732 34762 36588 36657 36723 36910 37273 38086 38197 39331 39643 39715 39829 43387 43858 44842 TCL: Reassign waters to push at step: 138300 PRESSURE: 389300 26.1593 110.877 520.67 147.246 492.565 -302.505 172.961 -94.4045 188.091 GPRESSURE: 389300 -2.17902 176.996 588.142 177.612 559.097 -316.751 14.5008 -134.517 232.002 PRESSAVG: 389300 8.83192 8.61652 200.426 126.478 187.564 -192.383 -20.1559 -46.5649 61.4683 GPRESSAVG: 389300 10.4074 1.02683 207.39 140.063 193.234 -186.513 -27.7883 -55.9251 55.0502 ENERGY: 389300 2741.6272 11949.4367 6366.0862 258.8317 -122114.5284 1904.5355 724.1829 0.0000 30763.9149 -67405.9133 299.5744 -67190.2249 -67191.2958 300.6430 235.6050 262.9734 458669.8691 85.9549 86.2307 PRESSURE: 389350 -429.415 87.6697 165.549 -217.584 19.1634 22.7977 -260.386 233.669 -278.448 GPRESSURE: 389350 -360.997 212.117 80.3038 -369.386 58.4814 -55.0893 -299.27 243.244 -239.85 PRESSAVG: 389350 41.1298 112.921 191.236 -42.9925 -85.2744 -281.002 -201.593 -68.9194 -81.2604 GPRESSAVG: 389350 34.1526 118.032 202.767 -44.3807 -83.3698 -275.981 -200.793 -67.7748 -72.447 ENERGY: 389350 2748.2509 11928.8969 6375.8223 251.5098 -122246.2446 2003.4311 731.2722 0.0000 30733.1303 -67473.9310 299.2746 -67262.2752 -67249.9131 299.2388 -229.5665 -180.7885 458540.2945 -41.8017 -40.5547 TCL: membrane dimensions at step 138400: {16.2168725388 -15.0464863383} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9882 9987 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10479 10671 10716 11181 14871 14880 14925 15042 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 18979 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21124 23800 25804 25852 25921 26512 27397 27763 27916 28984 30834 30867 30921 30945 32708 34717 36558 36720 39217 40930 44644 45778 46627 47077 TCL: Waters to push Down: 4429 4444 4468 4480 4582 4585 4624 4651 4654 4681 4702 4777 4789 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5584 9906 9939 10113 10188 10350 10353 10383 10455 10461 10596 10698 10818 11004 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19357 19558 19678 19744 19771 19834 19861 20659 21346 22462 22699 24403 24928 24979 25456 25732 25849 26110 26368 26497 26746 27346 28240 30882 32765 32822 34726 34732 34762 36588 36657 36910 37273 38086 38197 38833 39331 39643 39715 39829 43387 43858 45592 TCL: Reassign waters to push at step: 138400 PRESSURE: 389400 -31.5789 -223.713 -269.556 -440.131 277.059 144.454 -515.758 246.796 347.448 GPRESSURE: 389400 -25.9658 -108.142 -338.291 -582.375 402.232 144.592 -403.271 321.598 306.78 PRESSAVG: 389400 12.2835 8.73757 96.6124 -320.622 5.80812 -87.1658 -267.957 66.1796 -23.1492 GPRESSAVG: 389400 22.3933 7.34801 92.8736 -323.236 5.86702 -95.7855 -273.028 71.2756 -28.4912 ENERGY: 389400 2671.8134 11961.6515 6382.6023 258.8360 -122332.0158 2041.8472 735.7550 0.0000 30897.3295 -67382.1809 300.8736 -67169.7525 -67163.6310 299.6198 197.6426 227.6818 458304.8346 -1.6858 -0.0770 PRESSURE: 389450 -547.358 -73.6847 -89.4502 126.451 -21.3235 53.7654 81.5217 -56.9511 8.97628 GPRESSURE: 389450 -562.391 -82.8377 -159.955 122.002 83.4785 192.03 244.795 69.3393 -38.9622 PRESSAVG: 389450 -109.659 -109.831 -85.7148 -138.64 -87.6474 167.963 -56.3429 190.616 58.687 GPRESSAVG: 389450 -112.854 -98.5484 -92.792 -143.677 -81.7537 180.47 -52.23 177.018 58.9191 ENERGY: 389450 2732.1283 11964.8914 6368.0502 254.6619 -122019.1901 1857.5446 748.2044 0.0000 30880.4707 -67213.2386 300.7094 -66996.5513 -67005.7079 300.5833 -186.5684 -172.6250 457951.7349 -46.2064 -45.2295 TCL: membrane dimensions at step 138500: {16.1912799963 -15.0120642174} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5086 5281 5284 5329 5416 5470 5482 5533 5611 5740 5800 5827 5836 5905 5968 9852 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 18979 19126 19132 19300 19390 19711 20398 20485 20545 20818 21124 23800 25804 25852 25921 26260 27397 27763 27916 27940 28984 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 43003 44644 45778 46627 47077 TCL: Waters to push Down: 4429 4444 4480 4582 4585 4624 4651 4654 4681 4702 4777 4789 4855 4966 4996 5068 5221 5323 5347 5404 5554 5584 9906 9939 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 11004 11082 14913 14931 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19357 19558 19678 19744 19771 19834 19861 20659 21346 22462 22699 24403 24979 25393 25456 25732 25849 26110 26497 27346 28240 30876 30882 32765 32807 32822 34726 34732 34762 36588 36657 36723 36910 37273 38086 38197 39331 39643 39715 39829 43387 43858 44842 45592 TCL: Reassign waters to push at step: 138500 PRESSURE: 389500 -76.5431 -229.615 -23.6782 265.372 61.0392 112.092 -63.5758 -237.956 -57.5197 GPRESSURE: 389500 -21.2864 -455.002 54.7362 370.39 96.5205 59.2401 -109.092 -122.232 -72.5541 PRESSAVG: 389500 98.9561 -279.94 -14.4336 116.445 52 329.317 142.643 91.9559 -39.1963 GPRESSAVG: 389500 105.941 -291.514 -7.11953 131.847 52.2313 327.038 148.642 103.755 -42.547 TIMING: 389500 CPU: 3894.95, 0.0280525/step Wall: 3894.95, 0.0280525/step, 0.876642 hours remaining, 87821 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 389500 2803.4845 12030.5180 6354.3111 252.4909 -122164.4571 1910.8467 713.0173 0.0000 30894.7262 -67205.0624 300.8482 -66992.0215 -66985.0138 301.5316 -24.3412 0.8933 457066.6126 37.2532 38.5416 PRESSURE: 389550 69.0429 -190.291 236.244 -64.6776 343.588 137.562 -235.833 -371.444 159.111 GPRESSURE: 389550 22.0845 -264.525 288.635 -134.813 364.023 80.4684 -296.705 -305.573 242.859 PRESSAVG: 389550 -20.274 -223.135 123.88 103.857 -0.152313 264.056 -196.84 -155.388 12.5565 GPRESSAVG: 389550 -20.0805 -221.537 116.29 104.085 -3.73248 265.261 -199.765 -161.729 18.6323 ENERGY: 389550 2805.4374 12080.3637 6358.5553 251.4874 -122415.1351 1989.8902 742.2429 0.0000 31051.8651 -67135.2931 302.3784 -66922.2087 -66914.7656 301.7689 190.5807 209.6553 457162.0558 -2.6233 -1.7269 TCL: membrane dimensions at step 138600: {16.1514507297 -15.0377475907} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5416 5470 5482 5533 5611 5740 5800 5827 5836 5968 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 14982 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 18979 19126 19189 19300 19390 19711 20398 20485 20545 20818 21766 23800 25804 25852 25921 26260 27397 27763 27916 27940 28291 28984 30867 30921 30945 32708 34717 36558 36720 39217 40930 44644 45778 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4702 4777 4789 4855 4948 4966 4996 5068 5221 5323 5347 5404 5554 5584 9906 9939 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 11004 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19558 19678 19717 19744 19771 19834 20764 21346 22462 22699 24979 25456 25732 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 36723 37273 38086 38197 39331 39643 39715 39829 43387 43858 44842 45592 TCL: Reassign waters to push at step: 138600 PRESSURE: 389600 -592.326 -664.231 -249.709 -749.616 -306.189 243.716 -154.159 -0.111281 -200.589 GPRESSURE: 389600 -412.766 -494.867 -300.632 -629.018 -204.749 378.641 -17.1195 -165.812 -369.158 PRESSAVG: 389600 -64.8715 -112.744 -112.588 -158.189 89.673 247.186 -313.692 -168.992 -112.806 GPRESSAVG: 389600 -57.3918 -102.771 -111.705 -155.687 91.6482 244.258 -305.84 -172.032 -113.548 ENERGY: 389600 2794.1165 11946.7349 6357.3548 262.3586 -121958.3564 1858.7494 734.5347 0.0000 30900.6616 -67103.8458 300.9060 -66890.3823 -66886.6689 300.7121 -366.3676 -328.8910 457913.7853 -29.3348 -26.4306 PRESSURE: 389650 493.612 35.251 -188.588 -89.7088 293.095 -162.318 222.374 86.9228 743.686 GPRESSURE: 389650 451.062 43.2376 -299.311 -219.527 377.474 -137.502 184.11 217.636 840.009 PRESSAVG: 389650 -13.0015 -16.0895 -408.564 -105.179 -154.651 -14.0977 -43.6584 -8.08156 36.1108 GPRESSAVG: 389650 -25.2063 -21.4249 -401.458 -99.7755 -151.746 -11.4462 -51.3804 -4.46781 38.7234 ENERGY: 389650 2676.9387 12023.0388 6396.8046 237.9138 -122180.3479 1981.9601 719.4254 0.0000 30964.7443 -67179.5221 301.5300 -66964.4028 -66966.5198 300.5755 510.1306 556.1814 456915.2313 -43.8472 -46.0763 TCL: membrane dimensions at step 138700: {16.1940295916 -15.0875077826} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9852 9918 9927 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 18979 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21124 21766 23800 25804 25852 26197 26512 27397 27763 27916 27940 28984 30867 30921 30945 32708 34717 36558 36642 36720 39217 40930 41104 44644 45778 46627 47077 TCL: Waters to push Down: 4423 4429 4444 4480 4582 4585 4624 4651 4654 4681 4702 4777 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5404 5584 9855 9906 9939 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 11004 11082 14913 14931 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19558 19678 19717 19744 19771 19834 19861 19876 21346 22462 22579 22699 24403 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 36910 37273 38086 38197 39331 39643 39715 39829 43387 43858 45202 45592 TCL: Reassign waters to push at step: 138700 PRESSURE: 389700 26.9986 -355.53 -55.287 -522.685 78.2811 -410.456 120.364 158.449 -406.778 GPRESSURE: 389700 74.6366 -404.825 -65.3339 -413.985 8.54941 -400.522 115.26 182.246 -335.981 PRESSAVG: 389700 32.3965 -105.211 -233.688 -254.903 26.8642 -126.37 121.881 385.205 64.479 GPRESSAVG: 389700 32.1614 -106.846 -249.721 -253.242 17.705 -128.821 121.5 378.673 66.7737 ENERGY: 389700 2793.5233 12035.9510 6389.6063 269.4275 -121997.4379 1759.9361 724.3925 0.0000 30828.1140 -67196.4871 300.1996 -66976.2266 -66996.2628 301.3254 -100.4995 -84.2649 456619.2971 41.2466 38.8800 PRESSURE: 389750 56.7447 -164.534 279.456 -93.176 -374.038 110.355 147.657 164.825 609.148 GPRESSURE: 389750 56.3111 -105.944 359.886 -129.074 -293.729 146.726 112.581 141.508 621.176 PRESSAVG: 389750 -1.42024 -169.309 183.466 -224.755 36.0513 -98.565 173.063 306.264 -82.1227 GPRESSAVG: 389750 5.90803 -161.938 179.226 -229.74 37.4224 -106.47 170.358 310.576 -84.5669 ENERGY: 389750 2783.5906 12000.9146 6338.7134 235.6734 -122258.6322 1951.2614 725.4332 0.0000 30981.1882 -67241.8573 301.6902 -67027.5102 -67023.6717 301.6328 97.2849 127.9193 456304.8125 -15.8305 -13.7455 TCL: membrane dimensions at step 138800: {16.2285489237 -15.1274299604} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5218 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9852 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 18979 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21124 21766 23800 25804 25852 25921 26260 27397 27916 28984 30834 30867 30921 30945 34717 36558 36642 36720 39217 40930 44644 45778 46627 47077 TCL: Waters to push Down: 4444 4480 4582 4585 4624 4651 4654 4681 4702 4777 4855 4966 4996 5068 5158 5182 5221 5323 5347 5404 5554 5584 9855 9876 9906 10113 10188 10350 10353 10383 10461 10590 10596 10698 10818 11004 14913 14931 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19861 19876 21346 22462 22579 22699 24979 25423 25456 25732 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 36910 37273 38086 38197 38833 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 138800 PRESSURE: 389800 115.076 -190.691 419.369 4.85428 607.256 335.345 85.1421 -245.345 3.37305 GPRESSURE: 389800 142.039 -43.5914 431.226 -0.737326 556.196 474.237 95.4939 -274.079 147.982 PRESSAVG: 389800 -59.7065 -346.083 279.885 -161.373 -35.5199 303.396 2.20261 -8.74288 68.3827 GPRESSAVG: 389800 -60.9004 -353.712 299.161 -158.14 -31.3848 301.098 4.7919 -6.73555 67.0702 ENERGY: 389800 2791.0589 11983.5436 6369.2730 254.6094 -122112.0002 1939.0977 726.2609 0.0000 30763.5765 -67284.5802 299.5711 -67070.1212 -67065.4232 301.2419 241.9019 282.0724 457146.3685 -8.9479 -8.4050 PRESSURE: 389850 -121.698 1.2001 56.5164 83.9425 -142.805 550.517 105.222 -124.734 -776.015 GPRESSURE: 389850 -93.5362 17.3169 112.016 105.982 -205.333 599.628 27.693 -133.541 -638.861 PRESSAVG: 389850 25.7167 -120.929 301.609 28.4199 -34.4177 403.293 148.008 -331.885 48.2446 GPRESSAVG: 389850 24.8747 -111.488 297.088 27.9909 -40.2561 406.068 130.845 -319.453 52.8551 ENERGY: 389850 2783.2988 12057.5810 6404.5275 250.2190 -121906.4931 1577.5765 731.2299 0.0000 30908.0840 -67193.9764 300.9783 -66979.0596 -66979.8909 300.5523 -346.8389 -312.5766 457142.8459 13.1812 12.4912 TCL: membrane dimensions at step 138900: {16.2642170567 -15.0879636161} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9852 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 18979 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21124 22450 23800 25804 25852 25921 26197 27397 27916 27940 28291 28984 30834 30867 30921 30945 34717 36558 36720 39217 40930 44644 45778 46627 47077 TCL: Waters to push Down: 4429 4444 4480 4582 4585 4624 4651 4654 4681 4702 4777 4855 4966 4996 5068 5182 5221 5323 5347 5404 5554 5584 5716 9855 9876 9906 9939 10113 10188 10350 10353 10383 10461 10590 10596 10698 10818 11004 14913 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19411 19558 19678 19717 19771 19834 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 36910 37273 37399 38086 38197 38833 39331 39643 39715 39829 43387 43858 44842 45592 TCL: Reassign waters to push at step: 138900 PRESSURE: 389900 155.382 152.254 -191.399 137.305 -327.518 55.2083 -10.6785 -42.8216 484.171 GPRESSURE: 389900 93.6174 402.388 -85.6555 212.626 -239.214 -69.6849 63.5226 -131.902 529.118 PRESSAVG: 389900 26.5579 -9.5534 -134.711 2.12742 -104.13 146.125 37.2636 -249.675 -17.9828 GPRESSAVG: 389900 26.0604 -13.1827 -139.192 3.31674 -98.1654 145.901 37.8818 -263.589 -16.86 ENERGY: 389900 2745.9089 11927.7871 6396.7415 265.5348 -121813.6918 1655.5188 714.3437 0.0000 30829.9302 -67277.9268 300.2172 -67065.3595 -67053.4107 300.2599 104.0115 127.8404 456872.5100 -31.8516 -29.6550 PRESSURE: 389950 -105.83 128.128 -474.51 82.4284 -12.7498 -272.24 -311.189 272.107 -873.854 GPRESSURE: 389950 -73.919 116.11 -294.688 162.965 32.6817 -405.504 -354.816 283.914 -919.868 PRESSAVG: 389950 -52.097 66.2054 -134.188 33.6606 8.44386 -177.974 68.9907 115.283 23.7199 GPRESSAVG: 389950 -56.3969 72.7349 -140.166 32.7707 9.61286 -175.438 79.377 113.492 19.8907 ENERGY: 389950 2778.8663 12050.3691 6368.3235 242.2922 -121817.9079 1676.0303 727.7722 0.0000 30671.4170 -67302.8375 298.6737 -67088.5111 -67083.9834 300.4930 -330.8113 -320.3686 457950.4345 -6.6444 -8.9644 TCL: membrane dimensions at step 139000: {16.28287588 -15.0792667566} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15345 15633 15804 15828 15882 15990 16029 16086 16215 16221 18952 18979 19126 19132 19189 19300 19390 19528 19711 20071 20398 20485 20545 20818 23452 23800 25804 25852 25921 26512 27397 27763 27916 27940 28984 30867 30921 30945 36558 36720 39217 40930 43003 44644 45778 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4702 4777 4855 4966 4996 5068 5221 5323 5347 5404 5584 5716 9855 9906 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 11004 11082 14913 14931 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 21346 22462 22699 24403 24979 25423 25456 25732 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 36910 37273 38086 38197 38833 39331 39643 39715 39829 43387 43858 44842 45202 45592 TCL: Reassign waters to push at step: 139000 PRESSURE: 390000 -307.642 -107.35 136.587 105.607 -341.03 -410.14 -142.66 144.344 411.941 GPRESSURE: 390000 -213.802 -136.654 137.783 188.346 -435.368 -352.392 -31.773 151.859 458.515 PRESSAVG: 390000 -27.2689 -122.494 -134.502 -9.36935 76.9625 -319.54 -203.387 222.729 -50.9644 GPRESSAVG: 390000 -30.577 -124.6 -137.793 -10.3815 77.5396 -325.59 -218.414 230.667 -51.2361 TIMING: 390000 CPU: 3909, 0.0281125/step Wall: 3909, 0.0281125/step, 0.874611 hours remaining, 87947 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390000 2861.3440 11963.4064 6421.5466 254.8911 -122015.8839 1784.4982 751.0066 0.0000 30745.0003 -67234.1907 299.3902 -67019.3753 -67020.7296 300.0349 -78.9102 -63.5515 458466.4832 -0.4236 -1.4245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE AT STEP 390000 WRITING COORDINATES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 390050 277.825 -57.6092 251.148 315.675 123.693 -189.015 -217.93 -12.2345 -196.313 GPRESSURE: 390050 325.662 -40.9581 162.06 331.807 160.847 -101.369 -238.321 6.36357 -202.655 PRESSAVG: 390050 46.8315 -28.0433 274.277 262.044 79.9521 -337.131 -148.935 79.0492 -42.5691 GPRESSAVG: 390050 37.8227 -25.4288 272.92 266.199 84.1163 -345.247 -145.969 78.4504 -40.7365 ENERGY: 390050 2788.0406 11921.0083 6321.9653 260.3760 -122086.3761 1845.0485 742.8505 0.0000 30956.3973 -67250.6894 301.4488 -67033.2366 -67042.4832 300.9942 68.4018 94.6182 457370.3754 28.0715 27.0675 TCL: membrane dimensions at step 139100: {16.3084391495 -15.1191290544} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9987 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19528 19711 20398 20485 20545 20818 21124 23800 25804 25852 26260 26512 27397 27916 27940 28291 28984 30834 30867 30921 30945 32708 36558 36720 39217 40930 44230 44644 45778 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 4996 5068 5221 5323 5347 5404 5584 5716 9906 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 11004 11082 14913 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15618 15654 16032 16068 16077 16083 18982 19030 19060 19147 19177 19195 19246 19276 19357 19558 19678 19717 19744 19771 21346 22108 22462 22579 22699 24979 25423 25456 25732 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 36910 37399 38197 38833 39331 39643 39715 39829 40126 43387 43858 45592 TCL: Reassign waters to push at step: 139100 PRESSURE: 390100 -51.9621 75.8872 12.6254 -87.5833 238.088 384.311 -81.348 -119.737 -515.862 GPRESSURE: 390100 5.79243 73.5639 28.209 -192.473 236.154 286.406 -38.7457 -6.02369 -436.735 PRESSAVG: 390100 -52.2635 -104.115 221.757 -1.09269 -97.4976 139.563 -89.5204 -64.6625 36.4423 GPRESSAVG: 390100 -51.5044 -107.742 236.588 -7.69967 -100.034 136.799 -96.7407 -66.2809 38.1803 ENERGY: 390100 2745.4600 12033.8052 6348.7759 266.4546 -122015.6407 1742.2630 742.7105 0.0000 30802.1072 -67334.0642 299.9463 -67119.7286 -67119.6443 299.8817 -109.9120 -64.9297 457850.9976 -37.7729 -37.7861 PRESSURE: 390150 -258.494 -256.008 -478.996 -552.349 70.1444 49.8194 21.8653 -58.4135 -26.4855 GPRESSURE: 390150 -153.646 -204.64 -419.949 -472.882 49.9595 206.952 173.971 -79.905 -68.4991 PRESSAVG: 390150 65.4529 132.755 -122.12 -165.3 19.8056 103.556 62.2309 -220.102 -52.188 GPRESSAVG: 390150 62.5216 129.28 -138.063 -154.175 26.8516 120.524 72.5855 -223.074 -51.8826 ENERGY: 390150 2800.4055 11914.1465 6346.4712 258.2762 -121960.1358 1813.8970 766.4762 0.0000 30775.2720 -67285.1912 299.6850 -67069.2558 -67075.6224 300.4259 -71.6116 -57.3953 458045.5601 11.0235 12.4969 TCL: membrane dimensions at step 139200: {16.2277974597 -15.0764990908} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9987 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 14982 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 23800 25804 25852 26260 26512 27397 27940 28291 28984 30867 30921 30945 32708 36558 36642 36720 39217 40930 43003 44230 44644 45778 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4741 4771 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5584 9906 10101 10113 10188 10350 10353 10383 10461 10590 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 15654 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19558 19678 19744 19771 19834 21346 22108 22462 22699 24403 24928 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 36910 37273 38086 38197 38833 39331 39643 39715 39829 40126 43387 43858 45592 TCL: Reassign waters to push at step: 139200 PRESSURE: 390200 -552.531 -2.84548 -136.513 -18.0088 -138.027 -263.892 334.3 109.47 -642.656 GPRESSURE: 390200 -615.717 -21.4186 -165.11 6.09122 -84.1226 -120.599 342.39 -26.3149 -592.552 PRESSAVG: 390200 -105.88 -120.573 -366.002 -282.428 -16.2953 -107.05 215.225 35.1375 62.4509 GPRESSAVG: 390200 -99.9228 -115.271 -361.157 -276.623 -21.8955 -119.542 222.006 33.9631 59.7281 ENERGY: 390200 2784.7954 11898.8338 6375.0578 245.5291 -121696.5367 1449.0222 770.2718 0.0000 30694.3401 -67478.6864 298.8969 -67264.5677 -67262.2659 299.7716 -444.4046 -430.7973 458703.1074 -19.9081 -20.6968 PRESSURE: 390250 62.7709 -67.6426 -237.687 -49.0895 364.937 -278.932 -500.635 -35.3622 -46.9874 GPRESSURE: 390250 31.4435 50.866 -42.9055 -132.581 352.136 -261.862 -463.103 -14.4471 48.6728 PRESSAVG: 390250 8.6186 -18.7641 -89.0117 -29.8598 42.1115 -263.906 -25.052 105.724 -44.0458 GPRESSAVG: 390250 8.35151 -15.0753 -91.6819 -33.3158 37.8304 -257.214 -15.5557 106.693 -45.4448 ENERGY: 390250 2700.0055 11885.7203 6369.7058 227.7297 -121958.3291 1820.1770 741.4232 0.0000 30720.9267 -67492.6408 299.1558 -67280.3447 -67277.3564 299.2677 126.9068 144.0842 457749.7793 2.2281 0.2457 TCL: membrane dimensions at step 139300: {16.2171475983 -15.0976630793} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9858 9918 9987 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16086 16110 16215 16221 18952 18979 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 27940 28291 28984 30867 30921 30945 32708 36558 36720 39217 40930 44230 44644 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4702 4771 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5434 5584 5716 9906 9939 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15654 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19558 19678 19717 19744 19771 19834 19876 20764 21346 22108 22462 22699 24979 25456 25732 25849 26110 26746 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 36910 38086 38197 38587 38833 39331 39643 39715 39829 43387 43858 45592 TCL: Reassign waters to push at step: 139300 PRESSURE: 390300 81.243 25.8068 441.599 247.779 311.004 482.539 45.2681 262.394 84.2168 GPRESSURE: 390300 -16.4891 28.1338 363.099 349.58 281.07 540.441 103.279 203.787 230.402 PRESSAVG: 390300 -35.0211 18.8383 205.388 114.921 -59.2062 -32.6443 -111.899 22.8322 -64.9125 GPRESSAVG: 390300 -45.7769 19.4363 210.415 114.116 -53.6392 -33.9906 -127.001 22.4614 -57.6089 ENERGY: 390300 2721.5870 11935.1220 6411.3030 254.7722 -122042.3360 1944.2478 716.9132 0.0000 30593.3155 -67465.0753 297.9131 -67250.1399 -67256.4801 299.2952 158.8214 164.9943 457356.5369 -53.0466 -52.3416 PRESSURE: 390350 -157.415 5.39512 186.116 203.205 284.909 410.575 -28.9826 107.074 -340.237 GPRESSURE: 390350 -131.989 -46.8334 311.414 226.982 286.017 392.821 95.4871 255.647 -295.095 PRESSAVG: 390350 -26.9417 52.5065 314.734 296.28 -44.7841 271.176 -29.3879 5.71015 16.7635 GPRESSAVG: 390350 -18.8028 52.9188 317.906 293.054 -48.4977 273.302 -23.733 5.92748 10.2623 ENERGY: 390350 2754.7374 11874.2355 6400.1348 252.0756 -122162.4216 1715.4593 748.7074 0.0000 30903.3792 -67513.6923 300.9325 -67300.6873 -67296.1418 299.6678 -70.9143 -47.0222 456775.2667 -18.3208 -19.0127 TCL: membrane dimensions at step 139400: {16.2357826455 -15.1067599059} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9918 9942 9987 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10575 10671 10716 11181 14871 14880 14925 14928 14982 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 23452 23800 25804 25852 26260 26512 27397 27763 27940 28291 28984 30834 30867 30921 30945 32708 34717 36558 36720 39217 40930 44644 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5221 5323 5347 5434 5584 5809 9906 9939 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 11004 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15654 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19834 19876 20764 21346 22462 22699 24979 25456 25732 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 36910 37399 38086 38197 38833 39331 39643 39715 39829 43387 43858 44842 45202 45592 TCL: Reassign waters to push at step: 139400 PRESSURE: 390400 -50.0308 -9.55896 -355.161 -113.784 402.309 184.653 -159.14 60.5367 265.762 GPRESSURE: 390400 58.2273 5.96784 -477.115 -126.574 326.98 216.323 -112.956 117.715 341.283 PRESSAVG: 390400 83.2979 145.849 192.035 226.511 -6.51402 182.023 177.198 -23.6637 76.6364 GPRESSAVG: 390400 80.1492 137.465 186.045 218.852 -5.24391 175.75 173.625 -20.5562 76.0124 ENERGY: 390400 2742.5470 11892.8007 6352.3145 253.2533 -122061.5505 1849.2915 723.6095 0.0000 30736.2047 -67511.5293 299.3046 -67295.5748 -67300.1813 299.9286 206.0132 242.1635 457456.8057 51.1401 50.3059 PRESSURE: 390450 -46.5783 -85.5702 -189.133 -139.281 -45.9078 -253.973 175.511 -167.424 118.106 GPRESSURE: 390450 -49.5669 -88.5447 -128.68 -186.569 34.0219 -339.99 255.744 8.84323 159.018 PRESSAVG: 390450 32.1935 22.4849 -307.879 -72.34 58.5671 2.66017 51.3531 -59.7788 -44.1632 GPRESSAVG: 390450 23.932 12.4047 -298.82 -67.339 57.1717 6.20671 46.6869 -59.9855 -37.4097 ENERGY: 390450 2789.3278 12020.4551 6367.1344 226.5651 -122553.1691 1997.0549 739.0547 0.0000 30877.6046 -67535.9726 300.6815 -67320.6247 -67320.2058 299.6485 8.5401 47.8243 457118.8804 15.5325 14.5647 TCL: membrane dimensions at step 139500: {16.2635447441 -15.1206052739} TCL: Waters to push Up: 4453 4630 4834 4840 4900 4915 4999 5020 5218 5281 5284 5329 5416 5470 5482 5533 5611 5740 5800 5827 5836 5968 9858 9918 9942 9987 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10575 10671 10716 14871 14880 14925 14928 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21766 23452 23800 25804 25852 26512 27397 27940 28291 28984 30867 30921 30945 32708 34717 36558 36720 39217 40930 44644 46627 47077 47149 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4948 4966 4996 5068 5182 5221 5323 5347 9906 9939 10113 10188 10350 10353 10383 10461 10590 10596 10698 10818 11004 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15618 15654 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19876 20764 21346 22108 22462 22579 22699 24403 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 38086 38197 39331 39643 39715 39829 43387 43858 45202 45592 TCL: Reassign waters to push at step: 139500 PRESSURE: 390500 -72.4316 -99.3614 -328.064 -113.251 -143.258 10.6283 27.0306 264.09 -199.981 GPRESSURE: 390500 -80.1562 -264.139 -274.099 17.8283 44.3578 66.1662 23.0821 134.914 -228.158 PRESSAVG: 390500 -51.3244 -9.95934 -408.115 -52.9367 50.8356 53.0953 -40.4716 208.003 -132.055 GPRESSAVG: 390500 -46.5501 -19.1647 -410.214 -40.505 57.7153 56.8277 -36.7056 204.874 -137.808 TIMING: 390500 CPU: 3923.41, 0.0288068/step Wall: 3923.41, 0.0288068/step, 0.892212 hours remaining, 87838 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390500 2762.7204 11997.8761 6320.8914 251.3667 -122116.8986 1785.6286 746.2764 0.0000 30616.6468 -67635.4922 298.1403 -67419.8441 -67422.2131 300.3350 -138.5567 -87.9855 457138.7646 -44.1813 -42.2144 PRESSURE: 390550 -497.812 36.7434 -413.638 231.344 88.3144 3.33305 -171.709 134.646 -224.024 GPRESSURE: 390550 -443.47 36.904 -401.822 209.541 -27.8476 -35.6914 -288.625 198.567 -109.372 PRESSAVG: 390550 -80.6193 -30.7064 -401.582 83.7794 59.4919 -60.9404 -117.616 212.391 45.0321 GPRESSAVG: 390550 -83.5237 -22.1359 -393.251 81.6284 53.8418 -59.2894 -114.057 208.567 53.5663 ENERGY: 390550 2791.3715 11934.5467 6331.8362 252.1641 -122363.9213 1776.2120 725.0537 0.0000 30882.1477 -67670.5894 300.7257 -67455.1632 -67458.1052 299.5054 -211.1737 -193.5635 456196.0205 7.9682 7.9614 TCL: membrane dimensions at step 139600: {16.2747073581 -15.1479359374} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5218 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9918 9990 10047 10050 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 14871 14880 14925 14928 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 27940 28291 28984 30867 30921 30945 32708 34717 36558 36642 36720 39217 40930 43003 44644 46627 47077 TCL: Waters to push Down: 4432 4444 4480 4582 4585 4651 4654 4681 4702 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5584 9906 9939 10113 10188 10350 10353 10383 10461 10596 10698 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19771 19834 19876 21346 22108 22462 22579 22699 24979 25423 25456 25732 25849 26110 26497 27346 28240 30876 30882 32765 32822 34726 34732 34762 36588 36657 37399 38065 38086 38197 39331 39643 39715 39829 43387 45202 45592 TCL: Reassign waters to push at step: 139600 PRESSURE: 390600 -256.121 -22.1962 320.997 90.9211 465.587 426.49 289.093 163.103 881.6 GPRESSURE: 390600 -169.091 -204.593 405.143 284.828 533.407 406.369 100.846 166.713 832.696 PRESSAVG: 390600 -32.9744 -0.308529 -115.963 182.558 15.3032 223.782 -15.2493 126.981 -10.2566 GPRESSAVG: 390600 -30.5103 2.73008 -132.551 181.375 18.0957 206.925 -11.0555 128.282 -19.6441 ENERGY: 390600 2777.6266 11957.7549 6372.7765 239.2169 -122122.1846 1747.8627 739.7218 0.0000 30653.3801 -67633.8450 298.4980 -67417.7445 -67422.7730 298.8323 363.6887 399.0038 455721.3409 -9.3093 -10.6862 PRESSURE: 390650 -122.345 314.392 73.6088 403.103 -358.271 142.899 41.1953 -49.6268 -597.808 GPRESSURE: 390650 -117.284 327.686 51.529 380.395 -319.449 165.1 133.895 74.392 -505.939 PRESSAVG: 390650 42.4287 151.021 268.083 240.481 -36.3496 80.6737 156.281 -117.706 -39.5563 GPRESSAVG: 390650 32.1416 163.052 275.7 237.983 -31.2196 87.6609 164.182 -121.959 -33.6049 ENERGY: 390650 2795.1403 11900.8855 6356.1407 261.6265 -122074.8225 1727.9918 713.3665 0.0000 30711.1716 -67608.4996 299.0608 -67395.2177 -67390.5680 299.2804 -359.4747 -314.2240 457096.5970 -11.1591 -10.8943 TCL: membrane dimensions at step 139700: {16.265011887 -15.1482587177} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5482 5533 5611 5740 5800 5827 5836 5968 9882 9918 9942 9990 10047 10050 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14928 15120 15225 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 26197 26260 26512 27397 27763 27940 28291 28984 30867 30921 30945 32708 34717 36558 36720 39217 40930 44644 45778 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5584 9906 10113 10188 10350 10353 10383 10434 10461 10596 10698 10818 11004 11082 14913 14931 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19411 19558 19678 19744 19771 19834 19876 21346 22108 22462 22579 22699 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 32822 34726 34732 34762 36588 36657 36723 37399 38065 38086 38197 38833 39331 39643 39715 39829 43387 43858 45592 TCL: Reassign waters to push at step: 139700 PRESSURE: 390700 -150.342 -9.29111 56.5392 36.2742 -198.326 -114.896 -114.351 -230.034 89.7717 GPRESSURE: 390700 -58.748 -38.0212 22.0152 16.9761 -310.06 -215.749 -161.63 -280.199 154.06 PRESSAVG: 390700 -10.5521 86.0067 153.297 150.094 -4.50946 72.7885 56.4214 -68.9463 24.992 GPRESSAVG: 390700 -3.97856 68.7961 152.865 146.354 -7.60073 73.1765 55.9748 -69.6549 26.0526 ENERGY: 390700 2672.1952 11986.0020 6345.7372 251.1699 -121977.1635 1660.2711 709.3093 0.0000 30900.6039 -67451.8749 300.9055 -67239.5893 -67231.0748 299.8232 -86.2988 -71.5825 457532.8724 3.3101 4.8244 PRESSURE: 390750 -22.395 -576.33 -13.5408 -496.326 -29.0601 -128.528 -458.113 -160.892 20.7065 GPRESSURE: 390750 -25.7488 -728.14 31.5468 -337.536 69.9412 -84.8966 -442.075 -105.354 -22.7954 PRESSAVG: 390750 6.9875 -324.248 -12.8765 -199.034 -139.486 -143.916 -310.975 -175.915 12.4519 GPRESSAVG: 390750 10.8755 -308.216 -8.62435 -195.958 -140.606 -142.879 -328.744 -178.974 9.40231 ENERGY: 390750 2747.2700 12008.0306 6384.4696 249.9885 -121932.2354 1583.9572 742.6359 0.0000 30812.5935 -67403.2901 300.0484 -67186.0779 -67194.1519 300.2162 -10.2495 7.1323 457007.2048 -40.0156 -40.1093 TCL: membrane dimensions at step 139800: {16.2142922818 -15.101145674} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5218 5281 5284 5329 5416 5422 5470 5482 5533 5611 5740 5800 5827 5836 5968 9918 9990 10047 10050 10062 10140 10161 10224 10245 10332 10386 10413 10431 10479 10575 10671 11181 14871 14880 14925 15120 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19189 19300 19390 19432 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 26197 26260 26512 27397 27763 28984 30867 30921 30945 32708 36558 36720 39217 40930 44230 44644 46627 47077 47149 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4702 4855 4948 4966 4996 5068 5200 5221 5323 5347 5584 9906 10113 10188 10350 10353 10383 10461 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19558 19678 19744 19771 19834 19861 19876 20764 21346 22462 22579 22699 24928 24979 25423 25456 25732 25849 26110 26497 27346 28240 28519 30876 30882 32765 32807 32822 32855 34726 34732 34762 36588 36657 37399 38086 38197 39331 39643 39715 39829 43387 43858 44842 45592 TCL: Reassign waters to push at step: 139800 PRESSURE: 390800 61.9541 -243.344 222.283 -365.266 134.836 -31.8874 -23.8123 -40.7492 652.85 GPRESSURE: 390800 100.111 -181.219 148.282 -320.919 144.189 -108.359 199.436 -124.177 713.19 PRESSAVG: 390800 41.0707 -109.917 111.292 -144.27 -1.13615 13.5045 -253.131 -33.3277 -25.6823 GPRESSAVG: 390800 33.1964 -112.566 118.073 -149.375 -2.46889 1.74598 -243.727 -36.2018 -20.9623 ENERGY: 390800 2705.4420 12010.3658 6307.6015 249.8396 -122076.3501 1670.5076 731.4821 0.0000 30961.7092 -67439.4022 301.5005 -67229.1269 -67209.6428 300.5474 283.2131 319.1631 457371.8479 4.7508 3.2550 PRESSURE: 390850 469.353 131.389 166.455 136.13 -91.7441 541.003 169.247 531.109 -6.02046 GPRESSURE: 390850 397.9 139.845 100.821 129.44 33.812 485.327 127.989 406.534 27.3677 PRESSAVG: 390850 -21.2563 19.505 -237.783 -56.1318 8.19231 202.128 -310.445 197.238 -37.9056 GPRESSAVG: 390850 -14.592 21.0185 -250.368 -48.742 12.3827 207.667 -300.138 183.185 -36.5221 ENERGY: 390850 2760.4784 12001.2612 6403.6100 262.4854 -122372.0285 1821.8681 734.8685 0.0000 30858.6214 -67528.8356 300.4966 -67310.1374 -67322.0187 300.0657 123.8627 153.0265 457026.3027 -16.9899 -12.9105 TCL: membrane dimensions at step 139900: {16.22337156 -15.1209119589} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5470 5482 5533 5611 5740 5800 5827 5836 5968 9882 9918 9942 9987 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10575 10671 10716 11181 14871 14880 14925 14928 15120 15324 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 23452 23800 25804 25852 26260 26512 27397 27763 28291 28984 30867 30921 30945 32708 34717 36558 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4582 4585 4651 4654 4681 4702 4771 4789 4855 4948 4966 4996 5068 5200 5221 5323 5347 5434 5584 5716 9906 10113 10188 10350 10353 10383 10461 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19558 19678 19771 19834 19861 19876 21346 22462 22699 24403 24928 24979 25423 25456 25732 25849 26110 26497 27346 28240 28519 30876 30882 32765 32807 32822 32894 34726 34732 34762 36588 36657 37399 38086 38197 39331 39643 39715 39829 39964 43387 43858 45202 45592 TCL: Reassign waters to push at step: 139900 PRESSURE: 390900 -103.118 259.168 123.291 406.286 -144.08 -62.6565 37.0876 95.0963 231.608 GPRESSURE: 390900 -135.281 187.309 65.3303 421.445 -97.6901 -75.5854 250.858 14.6549 280.969 PRESSAVG: 390900 -35.8192 106.005 149.818 177.804 71.2854 83.2716 97.4997 167.476 -64.7474 GPRESSAVG: 390900 -33.3275 108.837 154.531 175.401 64.1675 83.7274 86.2562 178.252 -67.3183 ENERGY: 390900 2819.8721 11924.3988 6335.1606 255.9945 -122329.2546 1715.0991 742.9112 0.0000 30908.2322 -67627.5861 300.9797 -67413.5093 -67406.0803 300.3786 -5.1962 15.9994 457610.2264 -9.7604 -12.1594 PRESSURE: 390950 23.9408 191.507 -69.7082 325.048 -300.57 -91.9853 -178.81 -72.0666 79.199 GPRESSURE: 390950 11.3269 76.2069 76.7645 395.747 -206.944 -122.859 -116.896 -275.551 95.3937 PRESSAVG: 390950 -3.91069 90.4075 58.5219 211.203 40.7534 -104.19 -11.2706 3.21276 72.2687 GPRESSAVG: 390950 -8.40327 74.0468 61.9904 215.614 40.2962 -105.361 1.95729 -0.101901 80.0711 ENERGY: 390950 2841.1933 12035.7020 6362.8919 243.9658 -122348.6725 1945.6243 720.3315 0.0000 30627.8748 -67571.0888 298.2497 -67354.3713 -67358.1146 300.3188 -65.8099 -33.4079 457607.3465 36.3705 37.3213 TCL: membrane dimensions at step 140000: {16.1800034266 -15.157150671} TCL: Waters to push Up: 4453 4594 4834 4840 4900 4915 4999 5020 5086 5218 5281 5284 5329 5416 5470 5482 5533 5611 5740 5800 5827 5836 5905 5968 9852 9882 9918 9990 10047 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 10716 11181 14871 14880 14925 14928 15120 15345 15633 15804 15828 15882 15990 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 20398 20485 20539 20545 20818 21124 23452 23800 25804 25852 26197 26260 27397 27763 28984 30834 30867 30921 30945 32708 34717 36558 36720 39217 40930 44230 44644 45778 46624 46627 47077 47149 TCL: Waters to push Down: 4444 4480 4582 4585 4651 4654 4681 4702 4771 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5584 5716 9906 10113 10188 10350 10353 10383 10461 10596 10698 10818 11004 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15549 15615 15825 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19558 19678 19744 19771 19834 19861 19876 21346 22462 22699 24403 24928 24979 25423 25456 25732 25849 26110 26497 27346 28240 28519 30876 30882 32765 32822 32894 34726 34732 34762 36588 36657 37399 38086 38197 39331 39643 39715 39829 43387 43858 45202 45592 TCL: Reassign waters to push at step: 140000 PRESSURE: 391000 -346.892 63.016 20.8497 239.61 -525.194 -430.652 70.9235 -430.622 -712.522 GPRESSURE: 391000 -254.976 90.7885 -112.059 70.3997 -560.774 -368.136 114.006 -294.882 -704.158 PRESSAVG: 391000 19.1443 -152.719 103.842 35.2553 -66.0929 -173.225 83.9576 -178.395 -57.5815 GPRESSAVG: 391000 16.4775 -143.701 90.6107 18.5945 -63.8595 -171.684 84.4899 -186.289 -56.8734 TIMING: 391000 CPU: 3937.45, 0.028079/step Wall: 3937.45, 0.028079/step, 0.865768 hours remaining, 87956 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 391000 2831.1007 11951.7794 6402.8958 252.9437 -122096.7831 1625.4027 732.5328 0.0000 30773.9812 -67526.1467 299.6724 -67306.4399 -67321.5211 299.6554 -528.2027 -506.6359 459071.5037 -34.8434 -34.7518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 391000 WRITING COORDINATES TO DCD FILE AT STEP 391000 WRITING COORDINATES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 391050 802.106 -262.357 -450.848 -304.299 608.219 243.304 -256.785 535.598 -12.0913 GPRESSURE: 391050 720.057 -232.183 -430.5 -166.907 697.075 161.908 -288.576 595.021 86.8222 PRESSAVG: 391050 3.12409 -152.557 -329.559 -94.7559 60.7605 -132.867 -161.419 57.9386 119.103 GPRESSAVG: 391050 9.18157 -155.218 -320.516 -85.1066 54.7682 -134.149 -169.952 67.6163 121.677 ENERGY: 391050 2752.5056 12046.3994 6387.3851 264.6893 -122298.1243 1923.5039 728.0927 0.0000 30641.7304 -67553.8179 298.3846 -67341.5849 -67328.1752 299.2311 466.0777 501.3182 458130.1701 60.9959 61.8756 TCL: membrane dimensions at step 140100: {16.199817087 -15.2074400711} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5086 5281 5284 5329 5416 5470 5482 5533 5611 5740 5800 5827 5836 5905 5968 9882 9918 9942 9987 9990 10047 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15120 15225 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 26197 26260 26512 27397 27763 28984 30867 30921 30945 32708 34717 36558 39217 40930 43939 44230 44644 46624 46627 47077 47149 TCL: Waters to push Down: 4444 4480 4582 4585 4651 4654 4681 4702 4741 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5434 5554 5584 5716 9906 10113 10188 10350 10353 10383 10461 10596 10698 10722 10818 11004 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19357 19468 19558 19678 19744 19771 19834 19861 19876 20764 21346 22462 22699 24928 24979 25423 25456 25732 25849 26110 26497 27346 28240 28519 30876 30882 32765 32822 34726 34732 34762 36588 36657 37399 38086 38197 39331 39643 39715 39829 43858 44842 45202 45592 TCL: Reassign waters to push at step: 140100 PRESSURE: 391100 -723.484 441.64 109.496 192.24 151.176 401.135 93.0071 515.174 -174.108 GPRESSURE: 391100 -630.912 455.666 107.934 137.403 88.2935 457.163 178.283 473.454 -109.109 PRESSAVG: 391100 4.70592 28.9885 -160.832 -148.19 -46.9068 48.3058 -97.8048 326.305 -53.6876 GPRESSAVG: 391100 3.77126 33.0598 -169.726 -152.062 -40.4022 45.5985 -94.7805 323.512 -55.5168 ENERGY: 391100 2723.1468 11989.2540 6385.3431 254.4199 -122066.2443 1737.5272 716.1546 0.0000 30760.9516 -67499.4473 299.5455 -67280.7833 -67295.8773 299.8750 -248.8055 -217.2427 459133.4208 -31.9629 -30.7159 PRESSURE: 391150 161.551 71.6939 2.07396 -7.31616 -128.696 -79.0587 -192.721 -67.1927 62.6311 GPRESSURE: 391150 204.783 -15.3332 72.4958 -60.5543 -178.517 15.5861 -159.301 -48.6563 139.418 PRESSAVG: 391150 -41.4262 116.277 154.936 -4.03286 -16.3473 142.957 92.26 195.17 24.2341 GPRESSAVG: 391150 -36.1096 112.905 163.613 -15.8222 -25.4124 150.731 79.6547 195.008 26.1966 ENERGY: 391150 2769.5454 12093.9087 6406.9296 243.5980 -122190.2495 1753.6060 703.5084 0.0000 30717.2386 -67501.9149 299.1199 -67288.3558 -67282.8139 299.6040 31.8285 55.2278 458081.4536 -11.1798 -11.7752 TCL: membrane dimensions at step 140200: {16.1932462186 -15.1997747944} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4915 4999 5020 5086 5218 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9882 9918 9990 10047 10062 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14928 14982 15120 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 21124 23452 23800 25804 25852 26197 26260 26512 27397 28984 30834 30867 30921 30945 32708 34717 36558 36720 39217 40930 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4582 4585 4651 4654 4681 4702 4741 4771 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5584 5716 9906 10113 10188 10350 10353 10383 10461 10617 10698 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15711 15825 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 20764 21346 22462 22699 24928 24979 25423 25456 25732 25849 26110 26497 27346 28240 28519 30876 30882 32765 32822 32894 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 39331 39643 39715 39829 43858 44842 45202 45592 TCL: Reassign waters to push at step: 140200 PRESSURE: 391200 -902.338 8.86554 109.522 -7.95794 -415.082 -235.944 -154.296 -203.833 -255.021 GPRESSURE: 391200 -908.757 309.802 85.4018 -95.9946 -372.07 -205.977 -237.778 -128.004 -265.636 PRESSAVG: 391200 -7.1482 77.3592 239.176 -1.11039 -54.4963 33.8043 -40.0834 70.1741 -29.7629 GPRESSAVG: 391200 -7.03283 77.4642 238.882 6.34951 -49.0183 26.4228 -46.3179 64.8549 -32.4787 ENERGY: 391200 2805.1674 11964.9361 6427.1164 265.6543 -122154.5764 1691.0879 723.1575 0.0000 30875.9424 -67401.5142 300.6653 -67188.7850 -67182.1634 300.2950 -524.1472 -515.4876 458204.2690 -30.4691 -29.5099 PRESSURE: 391250 483.669 -137.163 53.416 -30.5848 -134.3 -224.311 81.7927 -227.617 62.0373 GPRESSURE: 391250 484.322 -60.6159 102.146 -143.59 -195.071 -172.213 -27.1971 -185.32 170.665 PRESSAVG: 391250 -41.1052 -78.0769 -86.8991 -33.9046 56.7524 -264.781 -189.53 -215.168 5.4605 GPRESSAVG: 391250 -38.3109 -66.2332 -96.509 -45.8626 54.9209 -259.155 -189.057 -218.903 3.99955 ENERGY: 391250 2752.3106 11925.6640 6345.9402 251.0907 -122261.3677 1939.3209 713.7489 0.0000 30907.4830 -67425.8094 300.9724 -67211.4457 -67209.9847 300.9552 137.1354 153.3055 457740.9169 7.0359 6.8698 TCL: membrane dimensions at step 140300: {16.1531830525 -15.1201903834} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5416 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9852 9882 9918 9990 10047 10062 10140 10161 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15120 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19300 19390 19711 20398 20485 20539 20545 20818 21124 23452 23800 25804 25852 26197 26260 27397 27763 28984 30867 30921 30945 32708 34717 34744 36558 36720 39217 40930 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4702 4741 4771 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5554 5584 5632 5716 9906 10113 10188 10350 10353 10383 10461 10698 10818 11004 11082 14913 14931 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 15825 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 19876 21346 22108 22462 22699 24403 24928 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 32807 32822 32894 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 39331 39643 39715 39829 43858 44842 45202 45592 TCL: Reassign waters to push at step: 140300 PRESSURE: 391300 -40.7802 115.55 -220.74 196.317 -670.079 246.673 -4.99104 -75.3823 -67.3454 GPRESSURE: 391300 -207.499 123.316 -250.217 184.144 -449.421 150.139 150.215 12.4027 -50.1835 PRESSAVG: 391300 -16.4779 60.0136 -46.718 171.915 -113.911 10.6571 52.8174 -205.948 -22.1669 GPRESSAVG: 391300 -20.88 46.777 -48.4836 188.968 -112.653 4.49152 53.0107 -203.311 -14.9218 ENERGY: 391300 2732.5200 12083.9587 6334.3059 224.3908 -121797.3216 1599.6449 720.3782 0.0000 30719.3001 -67382.8229 299.1399 -67167.4568 -67171.1473 299.6776 -259.4015 -235.7011 457506.8652 -50.8520 -49.4849 PRESSURE: 391350 73.5015 -214.573 -332.044 89.2043 540.299 -11.2065 -82.7561 -185.393 123.202 GPRESSURE: 391350 142.957 -151.752 -267.708 9.37295 542.063 73.4341 -82.4637 -203.188 128.698 PRESSAVG: 391350 -40.7646 -230.744 -209.881 -63.0254 24.5274 259.779 29.2176 -48.8881 -55.9356 GPRESSAVG: 391350 -40.019 -222.692 -215.866 -72.5906 36.2724 261.356 22.5321 -41.4409 -61.4987 ENERGY: 391350 2705.8324 12043.7573 6351.3819 238.5923 -122093.6589 1925.9436 733.1562 0.0000 30666.6199 -67428.3753 298.6270 -67212.2513 -67217.2271 299.9203 245.6678 271.2393 456980.3397 -24.0576 -21.7484 LDB: TIME 3957.62 LOAD: AVG 2.60614 MAX 2.72026 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693866 LDB: TIME 3957.62 LOAD: AVG 2.60614 MAX 2.654 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.693866 TCL: membrane dimensions at step 140400: {16.171514089 -15.1255119795} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5416 5422 5482 5533 5611 5740 5800 5827 5836 5968 9882 9918 9990 10047 10062 10140 10161 10224 10245 10332 10386 10413 10431 10479 10671 10716 14871 14880 14925 14928 15120 15225 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 26197 26260 26512 27397 27763 28291 28984 30834 30867 30921 30945 34717 34744 36558 36720 39217 40930 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4855 4948 4966 4996 5068 5221 5323 5347 5404 5584 5716 9906 9939 10113 10188 10350 10353 10383 10434 10461 10596 10698 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 19876 20764 21346 22462 22699 24403 24928 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 32822 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 39331 39643 39715 39829 43858 44842 45592 TCL: Reassign waters to push at step: 140400 PRESSURE: 391400 377.441 27.3209 -288.714 398.554 -108.512 121.543 -68.8557 277.236 -43.7311 GPRESSURE: 391400 396.108 -16.7493 -368.093 250.695 -32.2231 142.308 -33.1395 223.055 -37.7671 PRESSAVG: 391400 -85.0843 -86.2591 -350.93 249.244 62.6446 128.008 -101.864 131.557 -97.2803 GPRESSAVG: 391400 -76.8122 -88.3043 -342.853 252.222 45.9025 129.938 -98.2857 126.667 -92.9999 ENERGY: 391400 2772.7875 12014.0267 6371.3652 248.3627 -121934.7584 1651.5574 734.8974 0.0000 30768.2913 -67373.4703 299.6170 -67158.6359 -67159.3730 299.6261 75.0658 108.7058 456180.9291 -39.9067 -41.3032 PRESSURE: 391450 -202.395 76.33 -75.8451 468.874 -548.205 162.675 116.323 28.6896 420.728 GPRESSURE: 391450 -75.5985 2.59546 46.3852 450.461 -449.636 375.022 89.445 -3.94497 265.07 PRESSAVG: 391450 37.6362 -139.587 -179.682 250.46 -13.6201 201.938 23.6943 246.057 52.7181 GPRESSAVG: 391450 36.8528 -146.954 -175.189 245.008 -9.21876 205.653 23.298 242.472 51.3714 ENERGY: 391450 2769.3014 11993.3564 6345.7034 236.4840 -121988.6579 1738.5498 708.1072 0.0000 30858.5748 -67338.5810 300.4962 -67123.8624 -67123.6623 300.6534 -109.9574 -86.7214 456663.6294 25.5781 26.3351 TCL: membrane dimensions at step 140500: {16.1827818702 -15.0999445002} TCL: Waters to push Up: 4435 4453 4594 4630 4834 4840 4900 5020 5056 5218 5281 5284 5329 5416 5422 5482 5533 5611 5740 5800 5827 5836 5968 9852 9882 9918 9990 10047 10062 10140 10161 10224 10245 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15120 15225 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 26197 27397 28984 30867 30921 30945 34717 34744 36558 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4855 4966 4996 5068 5182 5221 5323 5347 5434 5584 5716 9906 9939 10113 10188 10350 10353 10383 10434 10461 10698 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19468 19558 19678 19744 19771 19834 19876 20764 21346 22462 24928 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 32822 32894 34726 34732 34762 36588 36657 36723 37399 38086 38197 39331 39643 39715 39829 43858 44842 45253 45592 TCL: Reassign waters to push at step: 140500 PRESSURE: 391500 523.235 -109.915 -23.9682 212.088 -289.759 -87.9801 -84.0397 -108.582 -239.725 GPRESSURE: 391500 408.126 28.5063 -8.043 223.287 -155.777 -208.35 -105.799 -111.179 -171.458 PRESSAVG: 391500 5.85447 -78.7025 -64.4035 319.735 -3.11183 131.786 -74.889 -5.50818 -1.25123 GPRESSAVG: 391500 8.58857 -65.4108 -65.9977 325.325 3.09122 113.636 -76.4171 -0.949627 -4.97307 TIMING: 391500 CPU: 3951.57, 0.0282408/step Wall: 3951.57, 0.0282408/step, 0.866836 hours remaining, 87806 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 391500 2766.1325 12058.3759 6412.0658 247.0155 -121886.9397 1601.1490 723.8411 0.0000 30803.7288 -67274.6310 299.9621 -67056.3504 -67066.8634 300.4077 -2.0830 26.9636 455871.3710 0.4971 2.2356 PRESSURE: 391550 -794.348 106.005 101.012 98.8559 48.3212 -290.124 4.64016 -127.452 -252.221 GPRESSURE: 391550 -696.865 73.9469 -39.94 40.412 -59.3614 -348.526 81.3671 -119.364 -212.522 PRESSAVG: 391550 -19.8026 -27.6979 21.1255 119.01 -33.1377 -252.964 -43.4453 -139.139 7.10057 GPRESSAVG: 391550 -18.6623 -38.5731 12.809 129.742 -41.0251 -244.57 -44.4952 -143.437 15.6639 ENERGY: 391550 2731.3872 11966.7577 6382.8721 261.5961 -121754.6356 1470.1770 722.8857 0.0000 30904.9472 -67314.0127 300.9477 -67100.1317 -67092.0958 300.3603 -332.7493 -322.9162 456750.1994 -15.2799 -14.6745 TCL: membrane dimensions at step 140600: {16.1516854679 -15.1058618004} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5056 5086 5281 5284 5329 5416 5482 5533 5611 5740 5800 5827 5836 5968 9852 9882 9918 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14928 15120 15324 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 26260 27397 28984 30867 30921 30945 34717 34744 36558 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5434 5584 5716 9906 9939 10113 10188 10350 10353 10383 10434 10461 10698 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15711 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19468 19558 19678 19744 19771 19834 19861 19876 20764 21346 22108 22462 24403 24928 24979 25423 25456 25732 25849 26110 26497 27346 28240 28519 30876 30882 32765 34726 34732 34762 36588 36657 36723 37399 38086 38197 38677 39331 39643 39715 39829 43858 TCL: Reassign waters to push at step: 140600 PRESSURE: 391600 -459.477 -24.9443 -205.326 -258.383 524.444 -355.893 -394.311 20.3857 696.348 GPRESSURE: 391600 -432.816 27.2727 -90.9413 -314.616 606.741 -361.297 -369.547 37.821 635.207 PRESSAVG: 391600 -17.1995 -3.53786 265.85 -134.761 -33.4525 -378.47 100.745 -20.3849 -49.7874 GPRESSAVG: 391600 -15.209 4.05542 268.22 -141.232 -32.0712 -374.597 108.247 -15.3523 -59.4069 ENERGY: 391600 2825.7080 12005.3789 6360.2601 232.5891 -121770.1120 1641.2544 710.8153 0.0000 30657.4798 -67336.6264 298.5379 -67119.7446 -67127.9296 300.1846 253.7718 269.7109 456591.8597 -33.4798 -35.5624 PRESSURE: 391650 548.68 -81.9657 128.093 -88.3103 4.39928 34.1799 44.9451 84.4065 -333.403 GPRESSURE: 391650 519.092 74.5362 141.785 -110.222 81.3812 -22.2697 -24.4062 44.2324 -317.171 PRESSAVG: 391650 -116.6 -34.4303 160.953 -152.15 28.1228 -124.28 7.49581 85.5079 29.8422 GPRESSAVG: 391650 -116.138 -35.149 168.559 -151.137 26.3195 -127.468 5.69463 87.7052 26.8094 ENERGY: 391650 2764.5776 11955.8243 6363.7095 259.6812 -122004.5404 1722.5502 716.5160 0.0000 30886.0272 -67335.6545 300.7635 -67120.7020 -67120.0120 300.5922 73.2254 94.4340 457196.2234 -19.5448 -21.0031 TCL: membrane dimensions at step 140700: {16.1969980042 -15.0512241048} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5416 5470 5482 5533 5611 5740 5800 5827 5836 5968 6061 9852 9882 9918 9942 9990 10047 10062 10140 10161 10224 10245 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14982 15120 15225 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 23452 23800 25804 25852 26197 26260 27397 27763 28291 28984 30867 30921 30945 34717 36558 39217 40930 43003 44230 44644 46624 46627 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4855 4948 4966 4996 5068 5200 5221 5323 5347 5584 5716 9855 9906 9939 10113 10188 10353 10383 10461 10596 10698 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15825 16032 16068 16077 16083 18982 19000 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19468 19477 19558 19678 19744 19771 19834 19861 19876 20764 21346 22462 24403 24928 24979 25423 25456 25732 25849 26110 26497 27346 28240 28519 30876 30882 32765 32822 32855 32894 34726 34732 34762 36588 36657 36723 37399 38086 38197 38671 38677 38833 39331 39643 39715 39829 40126 43858 44842 TCL: Reassign waters to push at step: 140700 PRESSURE: 391700 -210.778 -11.3418 -64.1293 282.065 -419.316 -61.9671 -132.319 -98.9294 -31.9222 GPRESSURE: 391700 -163.066 37.4347 -4.95222 195.414 -443.238 -20.9948 -129.782 24.6493 16.6652 PRESSAVG: 391700 60.0998 -129.354 -28.052 5.85478 1.89899 204.455 -78.4492 152.914 -0.980689 GPRESSAVG: 391700 57.7269 -126.219 -39.4874 0.430178 1.08579 204.795 -83.7136 153.087 5.45033 ENERGY: 391700 2839.9283 12006.0163 6350.5222 240.6844 -121975.7225 1769.3138 733.8428 0.0000 30778.3978 -67257.0170 299.7154 -67040.1870 -67047.0527 300.1153 -220.6722 -196.5464 457445.0187 20.3394 21.4210 PRESSURE: 391750 258.886 -180.254 307.468 215.333 -243.429 -211.154 52.1862 -43.9721 364.152 GPRESSURE: 391750 277.82 -121.788 432.091 183.958 -231.496 -101.855 127.928 -241.184 417.005 PRESSAVG: 391750 17.4684 -116.244 140.185 260.356 -46.6419 70.6204 5.29986 190.114 -40.2277 GPRESSAVG: 391750 13.2391 -126.923 153.879 262.206 -43.8385 75.9298 3.20996 186.202 -41.2972 ENERGY: 391750 2827.2395 11971.4990 6292.4572 254.0479 -121969.9745 1731.9043 723.1348 0.0000 30847.4313 -67322.2605 300.3877 -67105.5095 -67111.0433 300.2008 126.5363 154.4429 458374.3332 -23.1337 -23.9655 TCL: membrane dimensions at step 140800: {16.1936879185 -15.0468419625} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5086 5218 5281 5284 5329 5416 5533 5611 5740 5800 5827 5836 5968 9852 9918 9990 10047 10062 10140 10161 10224 10245 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14982 15120 15225 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 19126 19132 19300 19390 19711 20398 20485 20545 20818 23452 23800 25804 25852 26197 26260 27397 27763 28144 28291 28984 30867 30921 30945 34717 34744 36558 36720 39217 40930 43003 44230 44644 46624 46627 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5404 5434 5584 5716 9906 9939 10113 10353 10383 10434 10461 10698 10818 11004 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15549 15552 15615 15654 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 19876 21346 22462 24403 24928 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 38671 38677 38833 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 140800 PRESSURE: 391800 -109.368 -484.508 104.457 -403.022 93.1034 382.346 16.308 251.362 157.608 GPRESSURE: 391800 -73.7663 -341.024 90.7296 -278.085 70.5045 465.268 -79.1349 202.409 231.094 PRESSAVG: 391800 -21.0147 -261.864 167.252 -22.6872 -29.5882 146.046 -77.3435 165.983 -85.1099 GPRESSAVG: 391800 -17.8183 -247.903 156.217 -18.2335 -32.6274 146.342 -67.0441 164.252 -82.107 ENERGY: 391800 2795.3090 12120.4860 6295.6057 275.9553 -122050.9911 1790.5395 708.6401 0.0000 30720.7869 -67343.6687 299.1544 -67131.4664 -67118.9926 299.5234 47.1142 75.9439 457601.6288 -45.2376 -44.1842 PRESSURE: 391850 -23.3239 5.96866 -214.685 -225.959 -95.1455 476.959 -250.511 200.643 62.3914 GPRESSURE: 391850 -18.564 27.7849 -216.936 -309.941 -10.559 510.216 -402.542 203.678 60.349 PRESSAVG: 391850 131.916 -125.704 60.9434 -214.417 38.8927 286.069 -107.476 79.8996 18.1324 GPRESSAVG: 391850 129.394 -128.485 64.3034 -216.406 40.1342 280.611 -107.098 80.6385 23.1855 ENERGY: 391850 2789.2161 11943.7627 6300.0125 244.4184 -121889.8982 1677.8164 725.3827 0.0000 30857.1349 -67352.1545 300.4822 -67135.5282 -67139.2718 300.5011 -18.6927 10.4087 458167.7456 62.9802 64.2378 TCL: membrane dimensions at step 140900: {16.2447848563 -15.0291776113} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5086 5218 5281 5284 5329 5416 5470 5482 5611 5737 5740 5800 5827 5836 5968 9858 9882 9918 9990 10047 10062 10140 10224 10245 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14982 15120 15225 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 19126 19132 19189 19300 19390 19711 20398 20485 20545 20818 23452 23800 25804 25852 26197 26260 27397 28144 28984 30834 30867 30921 30945 34717 34744 36720 39217 40930 43003 43939 44230 44644 46624 46627 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4789 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5584 5716 9906 9939 10113 10188 10353 10434 10461 10590 10596 10698 10818 14913 14931 14994 15150 15288 15357 15396 15420 15471 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 19876 19933 20764 21346 22462 24928 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 38677 38833 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 140900 PRESSURE: 391900 26.976 -291.904 -454.54 -434.94 598.32 431.059 -358.693 115.498 461.402 GPRESSURE: 391900 -25.6624 -201.232 -333.527 -375.313 672.62 394.587 -267.172 248.406 523.14 PRESSAVG: 391900 -63.6438 15.6297 -99.7458 -211.492 8.14338 251.426 -34.3931 -71.1885 -39.1414 GPRESSAVG: 391900 -60.4406 6.17428 -83.1226 -224.114 7.72583 247.554 -41.7433 -66.6002 -32.2336 ENERGY: 391900 2756.5988 11873.5296 6376.0905 274.9157 -122097.1809 1861.2070 708.3142 0.0000 30940.5239 -67306.0012 301.2942 -67090.1157 -67089.5709 300.3637 362.2327 390.0325 457500.1297 -31.5473 -28.3161 PRESSURE: 391950 -929.741 -412.217 -180.957 -357.776 -208.712 -76.466 -128.612 51.275 -108.241 GPRESSURE: 391950 -849.946 -314.179 -229.794 -390.824 -291.209 -96.5444 1.67583 155.118 -48.0189 PRESSAVG: 391950 65.8852 -59.5484 -37.5795 -102.514 -59.4169 73.732 55.1848 -16.9659 46.076 GPRESSAVG: 391950 65.3679 -56.6801 -37.582 -93.9671 -55.7177 76.7545 51.5795 -25.0411 39.6427 ENERGY: 391950 2770.1391 11951.3920 6301.3569 244.1120 -121776.0561 1445.9783 729.8604 0.0000 31022.8054 -67310.4120 302.0954 -67092.7895 -67098.1835 300.5609 -415.5650 -396.3910 457997.0445 17.5148 16.4310 TCL: membrane dimensions at step 141000: {16.3107796073 -15.0640288095} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5086 5218 5281 5284 5329 5416 5470 5482 5533 5611 5737 5740 5800 5827 5836 5968 9858 9882 9918 9987 9990 10047 10050 10062 10161 10224 10245 10332 10386 10413 10431 10479 10671 14871 14880 14925 14982 15120 15225 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19300 19390 19711 20398 20485 20545 20818 21124 23452 23800 25804 25852 25921 26197 26260 27397 28144 28291 28984 30867 30921 30945 34717 34744 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4855 4966 4996 5068 5200 5221 5323 5584 9906 9939 10113 10188 10350 10353 10383 10461 10596 10698 10818 11004 14913 14931 14994 15150 15288 15357 15396 15420 15471 15489 15522 15552 15615 15654 15825 16032 16068 16077 18982 19000 19030 19060 19147 19177 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19876 19933 20764 21346 22462 24928 24979 25423 25456 25732 25849 26110 26368 26497 26746 27346 28240 28519 30876 30882 32765 34726 34732 34762 36588 36657 36723 37273 37399 38086 38197 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 141000 PRESSURE: 392000 635.333 -3.70977 92.1441 36.7862 -261.012 -176.346 96.5681 48.2738 -437.802 GPRESSURE: 392000 692.878 -180.282 -43.2134 -7.73125 -352.192 -103.513 31.2082 99.1135 -328.787 PRESSAVG: 392000 -17.9949 -87.1021 17.1008 -12.2807 -80.8523 -100.374 79.4506 101.482 -4.65601 GPRESSAVG: 392000 -18.1551 -100.023 5.47489 -10.5884 -78.0656 -97.621 68.7902 117.223 -7.58519 TIMING: 392000 CPU: 3965.74, 0.0283415/step Wall: 3965.74, 0.0283415/step, 0.865991 hours remaining, 87952 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 392000 2777.3055 12004.9870 6380.9872 275.6194 -122077.2364 1712.9802 722.2506 0.0000 30901.4396 -67301.6668 300.9136 -67085.9644 -67085.3546 300.8442 -21.1606 3.9662 457482.1433 -34.5011 -34.6020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 392000 WRITING COORDINATES TO DCD FILE AT STEP 392000 WRITING COORDINATES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 392050 80.8198 69.0586 183.308 136.172 -288.616 -192.874 76.0901 57.883 392.749 GPRESSURE: 392050 166.778 -100.023 175.988 30.8728 -128.876 -173.66 153.881 124.953 270.811 PRESSAVG: 392050 98.2118 50.2153 36.7537 60.94 -10.294 -56.0384 1.83549 235.513 -52.1874 GPRESSAVG: 392050 103.299 62.5166 45.9399 48.4879 -20.6364 -58.7478 15.7981 235.976 -46.5882 ENERGY: 392050 2738.1811 12105.3256 6311.0157 258.5845 -122137.0227 1603.5933 736.7415 0.0000 30984.8834 -67398.6977 301.7262 -67183.0334 -67181.1201 301.4913 61.6507 102.9045 456922.8573 11.9101 12.0248 TCL: membrane dimensions at step 141100: {16.3009366791 -15.1036967038} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4900 4999 5020 5086 5218 5281 5284 5329 5416 5422 5470 5482 5533 5611 5740 5800 5827 5836 5968 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14982 15120 15225 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20818 21124 23452 23800 25804 25852 25921 26197 26260 27397 28144 28984 30834 30867 30921 30945 32708 34717 34744 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4789 4855 4948 4966 4996 5068 5221 5323 5347 5716 9906 10113 10188 10350 10353 10383 10461 10590 10596 10698 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15489 15522 15552 15615 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19147 19177 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19861 19876 20764 21346 22462 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 28519 30876 30882 32765 34726 34732 34762 36588 36657 36723 37273 37399 38086 38197 38833 39331 39643 39715 39829 40126 43858 44842 45592 TCL: Reassign waters to push at step: 141100 PRESSURE: 392100 178.447 -694.452 297.058 -450.519 -118.638 278.008 425.25 264.4 256.085 GPRESSURE: 392100 103.657 -528.53 354.048 -348.303 -26.4205 344.846 350.834 257.612 267.258 PRESSAVG: 392100 -8.56904 -193.56 132.259 -33.6841 154.345 211.304 138.01 292.289 14.3296 GPRESSAVG: 392100 -14.2376 -199.836 139.56 -23.7726 163.086 215.626 134.645 284.528 13.1805 ENERGY: 392100 2810.4037 11965.4150 6339.9133 249.0269 -122234.5896 1810.2070 745.9362 0.0000 30986.9483 -67326.7393 301.7463 -67112.7959 -67105.6837 300.6250 105.2981 114.8315 456499.6259 53.3687 54.0097 PRESSURE: 392150 73.1594 -369.248 407.87 -213.587 55.1641 221.2 322.461 146.592 28.5064 GPRESSURE: 392150 80.1478 -377.442 445.081 -236.396 23.5205 198.296 246.732 183.104 87.4062 PRESSAVG: 392150 17.4739 -329.496 118.422 -153.439 -35.5214 57.3485 163.719 11.7351 41.5282 GPRESSAVG: 392150 21.5976 -329.844 113.509 -146.662 -39.0488 63.4624 169.887 16.521 36.553 ENERGY: 392150 2772.0559 12093.2129 6319.3832 246.9790 -121920.2754 1486.6568 699.1956 0.0000 30984.5253 -67318.2667 301.7227 -67106.2761 -67091.4004 300.8577 52.2766 63.6915 457066.3684 7.8269 6.3672 TCL: membrane dimensions at step 141200: {16.250504696 -15.0977598755} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4900 4999 5020 5086 5218 5281 5284 5329 5416 5422 5470 5533 5611 5737 5740 5800 5827 5836 5968 9858 9918 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14982 15120 15225 15324 15330 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19300 19390 19711 20398 20485 20539 20818 23452 23800 25804 25852 25921 26197 26260 26512 27397 28144 28291 28984 30834 30867 30921 30945 34744 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4777 4789 4855 4966 4996 5068 5200 5221 5323 5347 5584 9855 9906 9939 10113 10188 10350 10353 10383 10434 10461 10596 10698 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15654 15825 16032 16068 16077 16083 18982 19000 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19861 19876 20764 21346 22108 22462 24403 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 28519 30876 30882 32765 32822 32855 34603 34726 34732 34762 36588 36723 37273 38086 38197 38833 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 141200 PRESSURE: 392200 578.787 -97.5821 418.712 175.99 101.944 379.731 -197.768 203.345 -38.2826 GPRESSURE: 392200 682.905 -249.471 573.817 216.21 62.8338 330 -396.227 139.942 -36.8474 PRESSAVG: 392200 88.8204 -283.339 363.365 -98.9794 185.462 262.673 -23.8903 65.393 22.9147 GPRESSAVG: 392200 81.8737 -286.487 362.918 -104.572 173.328 267.599 -30.817 50.3407 31.9716 ENERGY: 392200 2806.2065 12047.2019 6381.6713 244.4224 -122290.5181 1800.6701 719.0163 0.0000 30942.0201 -67349.3096 301.3088 -67131.7473 -67135.2337 301.4427 214.1494 236.2970 456924.5090 99.0656 95.7244 PRESSURE: 392250 274.322 1.51662 237.488 259.636 42.7595 144.657 -262.437 -8.35715 120.014 GPRESSURE: 392250 361.948 124.827 224.975 171.239 60.0448 202.535 -345.793 -41.896 87.681 PRESSAVG: 392250 -49.7085 -169.69 434.563 126.049 -79.2082 -5.42536 -194.583 -136.159 -80.3835 GPRESSAVG: 392250 -56.3551 -154.332 432.771 120.755 -77.9072 -11.9188 -190.644 -127.2 -80.7848 ENERGY: 392250 2790.9692 12196.5499 6324.0841 241.4593 -122120.5278 1725.4780 729.4273 0.0000 30854.4479 -67258.1122 300.4560 -67041.6703 -67042.4233 300.9256 145.6986 169.8914 457953.5370 -69.7668 -71.6824 TCL: membrane dimensions at step 141300: {16.2692393059 -15.0664289631} TCL: Waters to push Up: 4594 4630 4834 4840 4900 5020 5086 5218 5281 5284 5329 5416 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9858 9882 9918 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14982 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20818 23452 23800 25804 25852 25921 26197 26260 26512 27397 28144 28984 30834 30867 30921 30945 34744 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4966 4996 5068 5200 5221 5323 5584 9906 9939 10113 10188 10350 10383 10434 10461 10596 10698 10722 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15489 15522 15552 15615 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19477 19558 19678 19717 19744 19771 19813 19834 19861 19876 20764 21346 22108 22462 24403 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 28519 30876 30882 32765 32822 32855 32894 34603 34726 34732 34762 36588 36723 36856 37273 37399 38086 38197 38833 39331 39643 39715 39829 40126 43387 43858 44842 45253 45592 TCL: Reassign waters to push at step: 141300 PRESSURE: 392300 73.145 62.7447 -619.578 -39.7659 11.0383 87.8859 -725.021 -202.508 61.4344 GPRESSURE: 392300 44.4411 26.7325 -634.806 -6.91406 64.9391 85.9602 -899.219 -13.9557 39.7794 PRESSAVG: 392300 -61.4234 -35.8829 -111.824 41.0353 39.9854 158.205 -461.796 -105.186 24.0266 GPRESSAVG: 392300 -61.8812 -35.9427 -117.796 41.3777 41.8229 164.329 -462.969 -107.227 17.9315 ENERGY: 392300 2745.7556 12158.9215 6323.2444 253.5898 -121824.6678 1598.5958 731.1816 0.0000 30779.8740 -67233.5052 299.7298 -67017.6794 -67016.0326 300.7791 48.5392 49.7199 457770.1333 0.8629 -0.7089 PRESSURE: 392350 275.99 319.241 -127.715 -83.6744 -153.84 155.309 68.7277 175.137 -202.272 GPRESSURE: 392350 321.653 322.389 -50.0139 -8.64541 -164.969 210.224 -15.0675 52.5249 -151.646 PRESSAVG: 392350 -13.3277 124.939 -36.1174 -161.976 -26.0768 186.693 48.126 11.3965 25.134 GPRESSAVG: 392350 -12.8068 117.097 -39.9394 -166.091 -27.266 180.178 44.7111 14.1306 29.0237 ENERGY: 392350 2771.6305 12112.5242 6363.3559 245.6043 -122117.7076 1657.3899 752.6638 0.0000 30889.3930 -67325.1462 300.7963 -67110.4817 -67103.2866 300.1863 -26.7073 1.6794 457577.4659 -4.7568 -3.6830 TCL: membrane dimensions at step 141400: {16.2748573303 -15.059695632} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4999 5020 5086 5218 5281 5284 5329 5416 5422 5533 5611 5740 5800 5827 5836 5968 6061 9852 9858 9882 9918 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 10719 14871 14880 14925 15120 15225 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20818 23452 23800 25804 25852 26197 26260 26512 27397 27940 28144 28291 28984 30834 30867 30921 30945 34744 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4789 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5584 9855 9906 9939 10113 10188 10350 10353 10383 10461 10596 10698 10722 10818 11004 14913 14931 14994 15150 15288 15357 15396 15420 15471 15489 15522 15549 15552 15615 15654 15825 15876 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19477 19558 19678 19717 19744 19771 19834 19861 19876 21346 22108 22462 24403 24979 25423 25456 25732 25849 26110 26497 27346 28240 28519 30876 30882 30969 32765 34726 34732 34762 36588 36657 36723 36856 37399 38086 38197 39331 39643 39715 39829 40126 43387 43858 44842 45202 45592 TCL: Reassign waters to push at step: 141400 PRESSURE: 392400 145.347 -200.625 -103.046 -399.234 389.745 -429.97 64.3311 -210.302 282.493 GPRESSURE: 392400 231.481 -251.728 149.242 -451.372 356.594 -500.066 62.3856 -69.3909 279.502 PRESSAVG: 392400 12.7796 226.26 -27.3049 -83.239 -58.0752 63.1186 123.615 222.091 9.12443 GPRESSAVG: 392400 14.3169 240.213 -13.2051 -73.895 -56.9649 61.8313 118.74 229.242 0.84588 ENERGY: 392400 2843.9049 12083.0280 6288.2936 253.5728 -122252.8050 1810.5947 723.6778 0.0000 30947.5845 -67302.1486 301.3629 -67085.0865 -67085.3588 301.2908 272.5284 289.1923 456692.6063 -12.0570 -13.9340 PRESSURE: 392450 -105.4 -178.391 228.021 -217.77 -604.233 -379.938 268.952 -225.807 -648.277 GPRESSURE: 392450 -186.095 -4.51713 372.103 -231.031 -548.979 -351.771 254.272 -330.168 -536.608 PRESSAVG: 392450 -58.059 -31.2765 110.721 -115.015 -39.273 -46.4168 160.958 174.275 13.3837 GPRESSAVG: 392450 -57.7573 -38.9965 112.75 -115.766 -34.0741 -51.1083 163.014 176.698 10.3758 ENERGY: 392450 2774.3800 11943.4936 6306.1514 253.7060 -121963.2717 1599.6962 748.3288 0.0000 31046.6700 -67290.8456 302.3278 -67077.4138 -67062.7146 300.6688 -452.6366 -423.8938 457245.3888 -27.9828 -27.1518 TCL: membrane dimensions at step 141500: {16.2735762853 -15.0883067124} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 5020 5086 5218 5281 5284 5329 5422 5533 5611 5737 5740 5800 5827 5836 5968 6061 9852 9858 9882 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14982 15120 15225 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19528 19711 20398 20485 20539 20545 20818 21124 23452 23800 25804 25852 25921 26197 26260 27397 27940 28144 28291 28984 30834 30867 30921 30945 34744 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4624 4651 4654 4681 4702 4771 4789 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5584 9855 9876 9906 9939 10113 10188 10350 10353 10383 10461 10596 10698 10722 10818 11004 14913 14931 14994 15066 15093 15150 15288 15357 15396 15420 15471 15489 15522 15549 15552 15615 15654 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19861 19876 21346 22108 22462 24403 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 38677 38833 39331 39643 39715 39829 40126 43387 43858 44842 45202 45592 TCL: Reassign waters to push at step: 141500 PRESSURE: 392500 -184.095 -182.837 116.623 -213.593 5.58559 150.597 89.0174 -57.363 242.91 GPRESSURE: 392500 -131.411 -150.116 159.137 -218.236 7.44858 51.7366 71.4766 -83.5439 218.1 PRESSAVG: 392500 168.263 -126.519 106.839 -141.682 -10.1504 -158.23 142.917 -212.77 -7.41939 GPRESSAVG: 392500 168.284 -109.877 99.0147 -140.161 -12.7206 -155.048 130.885 -223.456 -11.2082 TIMING: 392500 CPU: 3979.93, 0.0283909/step Wall: 3979.93, 0.0283909/step, 0.863555 hours remaining, 87812 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 392500 2771.5134 12011.3778 6297.7314 236.9811 -121953.9780 1637.9520 746.0953 0.0000 30881.5764 -67370.7505 300.7202 -67153.6806 -67155.4340 300.8328 21.4671 31.3792 456670.7478 50.2312 48.1184 PRESSURE: 392550 -351.166 22.2585 8.58816 140.356 292.326 137.855 -255.075 -270.983 -463.461 GPRESSURE: 392550 -463.196 36.61 63.4578 206.398 393.036 81.2917 -331.97 -272.081 -383.872 PRESSAVG: 392550 -2.84281 18.0381 112.275 26.8888 41.8446 201.042 -44.4019 -78.3559 50.8088 GPRESSAVG: 392550 -4.51585 8.57259 117.119 29.6855 42.9853 208.647 -33.6425 -84.3647 50.9096 ENERGY: 392550 2756.4460 11892.6430 6353.4312 255.6998 -121878.4828 1542.2761 737.5708 0.0000 30930.8239 -67409.5920 301.1997 -67193.4901 -67194.3386 299.5665 -174.1002 -151.3442 456628.2120 29.9369 29.7930 TCL: membrane dimensions at step 141600: {16.2961344381 -15.0616038432} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5086 5218 5281 5284 5329 5422 5482 5533 5611 5740 5800 5827 5836 5905 5968 6061 9852 9858 9882 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14982 15120 15225 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19528 19711 20398 20485 20539 20545 20818 21124 23452 23800 25804 25852 25921 26260 26512 27397 28144 28984 30867 30921 30945 32708 34744 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4582 4585 4624 4651 4654 4681 4789 4855 4966 4996 5068 5182 5221 5323 5347 5404 5584 9876 9906 9939 10113 10350 10353 10383 10434 10461 10596 10698 10818 11004 14913 14931 14994 15150 15288 15357 15396 15420 15471 15489 15522 15549 15552 15615 15654 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 19876 21346 22108 22462 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 39331 39643 39715 39829 40126 43387 43858 44842 45202 45592 TCL: Reassign waters to push at step: 141600 PRESSURE: 392600 40.7954 85.3867 179.338 139.912 -441.695 85.5153 1.07151 -201.204 -461.365 GPRESSURE: 392600 84.7095 134.179 69.8205 -7.0272 -326.069 47.6092 48.1264 -226.481 -463.979 PRESSAVG: 392600 21.8679 -5.25833 41.6123 67.9255 10.0364 249.815 -228.033 -137.958 38.8337 GPRESSAVG: 392600 21.627 3.46978 31.2203 48.7086 11.9321 237.562 -216.908 -132.56 39.6916 ENERGY: 392600 2795.9667 11908.7888 6360.3490 259.1032 -122174.0489 1639.8838 730.4217 0.0000 30834.9105 -67644.6252 300.2657 -67422.9249 -67442.7008 300.3653 -287.4214 -235.1131 457068.0683 23.5793 24.4169 PRESSURE: 392650 -83.6846 346.531 -131.913 123.37 150.767 -162.403 -175.244 20.4394 -102.239 GPRESSURE: 392650 -94.7195 151.494 -160.219 214.809 137.73 -43.1468 -109.997 14.1746 -19.2096 PRESSAVG: 392650 0.690717 60.3665 164.501 -53.0507 -46.7307 -47.7652 -9.51415 -80.0731 -94.2111 GPRESSAVG: 392650 6.02796 37.0128 170.044 -36.8038 -54.3348 -43.2147 -20.0667 -77.5732 -98.119 ENERGY: 392650 2713.8122 11956.0272 6326.4425 290.4742 -122348.9571 1930.8517 725.2427 0.0000 30611.5071 -67794.5996 298.0903 -67582.7955 -67571.4085 299.9273 -11.7188 7.9335 456994.7927 -46.7504 -48.8086 TCL: membrane dimensions at step 141700: {16.3367508886 -15.076464671} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5056 5086 5281 5284 5329 5416 5422 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14982 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20818 23452 23800 25804 25852 25921 26197 26260 26512 27397 28144 28291 28984 30834 30867 30921 30945 34744 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4582 4585 4651 4654 4681 4855 4966 4996 5068 5221 5323 5347 5404 5584 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10590 10596 10698 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15489 15522 15552 15615 15654 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 19876 21346 22108 22462 22699 24928 24979 25423 25456 25732 25849 26110 26368 26497 27346 28240 28519 30876 30882 32765 32855 32894 34603 34726 34732 34762 36588 36657 36723 36856 37399 38086 38197 39331 39643 39715 39829 40126 43387 44842 45202 45592 TCL: Reassign waters to push at step: 141700 PRESSURE: 392700 -77.1028 36.2968 5.09827 13.4063 -251.711 92.7046 206.688 263.053 25.5521 GPRESSURE: 392700 -181.759 179.991 58.0543 50.4877 -249.944 85.4219 174.226 358.323 137.466 PRESSAVG: 392700 23.2934 213.927 81.4148 57.6468 -7.70443 131.504 200.165 339.63 61.5014 GPRESSAVG: 392700 17.7956 232.529 80.1039 51.904 -6.41354 130.011 210.815 334.447 69.4987 ENERGY: 392700 2699.2075 11926.9009 6280.6072 256.7090 -122030.5219 1723.3235 755.1615 0.0000 30724.4086 -67664.2037 299.1897 -67451.1197 -67446.7863 299.2827 -101.0873 -98.0791 457628.9574 25.6968 26.9602 PRESSURE: 392750 80.1482 53.2363 -432.335 109.055 -78.8075 -206.726 -242.081 -187.499 147.489 GPRESSURE: 392750 114.255 24.876 -358.262 79.8464 61.1687 -296.861 -347.736 -159.533 70.0335 PRESSAVG: 392750 -34.5861 -27.3947 -312.26 12.7422 86.929 162.317 -141.383 211.436 14.5162 GPRESSAVG: 392750 -29.2377 -19.0568 -318.452 13.0279 88.9017 174.054 -141.449 208.036 7.78011 ENERGY: 392750 2743.8295 11941.1073 6301.2072 251.4183 -122189.4956 1782.6010 730.5979 0.0000 30759.4249 -67679.3094 299.5307 -67463.8280 -67465.8067 299.6830 49.6100 81.8190 457708.2618 22.2864 22.4814 TCL: membrane dimensions at step 141800: {16.3518069089 -15.1014932607} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5086 5281 5284 5329 5416 5422 5482 5533 5611 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10386 10413 10431 10479 10671 14871 14880 14925 14982 15120 15225 15324 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 23452 23800 25804 25852 25921 26197 26260 26512 27397 28144 28291 28984 30834 30867 30921 30945 32708 34744 39217 40930 43003 44230 44644 46624 46627 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4651 4654 4681 4771 4855 4966 4996 5068 5182 5221 5323 5347 5404 5434 5584 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10590 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15420 15471 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19876 21346 22108 22462 24403 24928 24979 25423 25456 25732 25849 25924 26110 26368 26497 26746 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 141800 PRESSURE: 392800 -479.598 232.008 -415.37 264.821 252.095 66.9213 54.9099 60.256 322.134 GPRESSURE: 392800 -391.266 244.812 -345.307 185.948 246.158 90.4042 -52.602 57.5384 307.599 PRESSAVG: 392800 -76.638 120.326 -344.909 170.758 40.0461 15.0894 -12.3314 28.07 -22.0185 GPRESSAVG: 392800 -73.9927 111.622 -327.682 173.294 36.2385 11.6569 -13.3149 22.6446 -21.7286 ENERGY: 392800 2676.4818 12030.1534 6294.9410 261.6959 -122068.3939 1636.4048 748.6747 0.0000 30745.1583 -67674.8841 299.3917 -67460.4830 -67457.9214 298.9165 31.5433 54.1634 457383.9646 -19.5368 -19.8276 PRESSURE: 392850 108.921 124.68 -120.411 11.7423 37.2852 307.276 64.3187 -78.7209 98.8058 GPRESSURE: 392850 120.364 29.631 -209.878 -95.5545 140.015 278.342 54.4279 122.364 108.751 PRESSAVG: 392850 8.633 58.2163 -305.524 21.3675 36.0312 78.3287 37.4137 -96.5304 17.997 GPRESSAVG: 392850 4.19249 56.5322 -319.435 10.7665 35.8713 77.7049 45.578 -81.0149 25.7865 ENERGY: 392850 2746.5455 11936.7059 6330.5695 258.4679 -122249.2633 1850.0452 732.3311 0.0000 30877.0647 -67517.5336 300.6762 -67301.0854 -67309.6270 299.1562 81.6707 123.0434 457883.2615 20.8870 21.9501 TCL: membrane dimensions at step 141900: {16.3427111175 -15.0888772527} TCL: Waters to push Up: 4453 4594 4834 4840 4900 4999 5020 5086 5281 5284 5329 5416 5422 5470 5533 5611 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10386 10413 10431 10479 10671 14871 14880 14925 14982 15120 15225 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19528 19711 20398 20485 20539 20545 20818 23452 23800 25804 25852 25921 26260 26512 27397 28144 28291 28984 30867 30921 30945 32708 34744 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4771 4789 4855 4966 4996 5068 5182 5200 5221 5323 5347 5404 5584 9876 9906 10113 10350 10353 10434 10461 10590 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19468 19558 19678 19717 19744 19771 19834 19876 21346 22108 22462 24928 24979 25423 25456 25732 25849 26110 26368 26746 27346 28240 28519 30876 30882 32765 32855 32894 34603 34726 34732 34762 36588 36657 36723 37273 37399 38086 38197 38833 39331 39715 39829 40126 43387 43858 45592 TCL: Reassign waters to push at step: 141900 PRESSURE: 392900 147.442 356.488 586.087 104.644 -63.2161 269.053 143.965 126.446 556.239 GPRESSURE: 392900 153.573 361.149 516.305 245.184 -24.9118 236.897 144.142 -0.360058 576.957 PRESSAVG: 392900 37.555 247.229 124.176 54.4039 33.1036 255.572 16.6962 -23.1998 34.3897 GPRESSAVG: 392900 39.2615 237.957 133.33 69.4106 29.248 258.26 5.8859 -37.5753 34.3208 ENERGY: 392900 2779.7918 12079.2600 6274.9975 253.0293 -122043.3035 1721.5530 727.5429 0.0000 30731.6427 -67475.4863 299.2601 -67260.5288 -67257.9465 299.0004 213.4883 235.2061 457513.7724 35.0161 34.2767 PRESSURE: 392950 841.131 199.084 275.863 137.562 -303.984 10.1957 -303.999 -80.6656 628.705 GPRESSURE: 392950 804.815 159.312 265.86 78.129 -262.374 127.527 -95.9353 -42.9558 680.196 PRESSAVG: 392950 24.888 247.364 606.992 -16.6141 63.1269 73.9155 13.1937 -13.0671 43.6362 GPRESSAVG: 392950 26.511 258.497 604.338 -27.8042 56.9034 73.7641 12.5589 -17.0766 44.3814 ENERGY: 392950 2793.5616 12066.1257 6307.6183 219.7494 -122279.6154 1954.4895 730.0124 0.0000 30697.0416 -67511.0169 298.9232 -67292.8992 -67302.9098 299.9097 388.6174 407.5458 457085.4083 43.8837 42.5986 TCL: membrane dimensions at step 142000: {16.288129552 -15.0983753872} TCL: Waters to push Up: 4594 4834 4840 4900 4999 5020 5086 5281 5284 5329 5416 5422 5533 5611 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 15120 15225 15324 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19300 19390 19711 20398 20485 20545 20818 23452 23800 25804 25852 25921 26260 26512 27397 28144 28291 28984 30834 30867 30921 30945 32708 34744 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4432 4444 4480 4582 4585 4651 4654 4681 4771 4789 4855 4948 4966 4996 5068 5200 5221 5323 5404 9876 9906 10113 10188 10350 10434 10455 10461 10596 10698 10818 11004 11082 14913 14931 14949 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19876 21346 22108 22462 24928 24979 25423 25456 25732 25849 26110 26368 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 38833 39331 39715 39829 40126 43387 43858 45202 45592 TCL: Reassign waters to push at step: 142000 PRESSURE: 393000 -118.703 -264.704 -115.722 175.924 -527.389 -42.8947 -265.754 -235.561 -627.286 GPRESSURE: 393000 -32.7375 -135.873 -69.9208 215.21 -519.476 -127.693 -196.616 -290.057 -584.909 PRESSAVG: 393000 65.3772 130.468 435.439 356.587 -0.45705 138.749 52.7514 -17.8586 12.4208 GPRESSAVG: 393000 67.8687 128.224 428.629 371.39 17.3683 149.006 69.4385 -12.9364 -1.28134 TIMING: 393000 CPU: 3993.94, 0.028017/step Wall: 3993.94, 0.028017/step, 0.848293 hours remaining, 88133 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 393000 2792.4225 12010.3862 6293.4555 243.4852 -121957.2035 1671.8774 756.8178 0.0000 30684.3381 -67504.4208 298.7995 -67286.8851 -67297.6856 300.0538 -424.4596 -379.0409 458251.4584 25.7803 27.9852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 393000 WRITING COORDINATES TO DCD FILE AT STEP 393000 WRITING COORDINATES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 393050 -149.805 -95.2547 -226.238 207.32 185.657 -3.31906 -56.9706 -98.2757 -106.019 GPRESSURE: 393050 -57.5369 -143.497 -328.725 362.738 248.165 -50.4671 -70.9732 -97.0872 -130.992 PRESSAVG: 393050 -111.549 -36.3453 -93.5733 382.36 58.1217 33.4714 -36.3856 -132.123 18.3535 GPRESSAVG: 393050 -106.205 -24.0555 -93.3697 376.398 44.3657 29.6943 -40.2159 -139.986 25.4049 ENERGY: 393050 2818.3980 11952.7421 6316.2301 256.6217 -122260.0222 1889.2472 720.4271 0.0000 30880.0525 -67426.3036 300.7053 -67212.1534 -67210.3965 300.2386 -23.3889 19.8788 457635.1554 -11.6913 -12.1449 TCL: membrane dimensions at step 142100: {16.2962933845 -15.0842804435} TCL: Waters to push Up: 4594 4834 4840 4900 4915 5020 5281 5284 5329 5416 5422 5533 5611 5737 5740 5800 5827 5836 5968 6061 9858 9882 9918 9987 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 15120 15225 15324 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19300 19390 19711 20398 20485 20539 20545 20818 23452 23800 25804 25852 25921 26260 26512 27397 28144 28291 28984 30867 30921 30945 32708 34744 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4432 4444 4480 4582 4585 4651 4654 4681 4789 4855 4948 4966 4996 5068 5200 5221 5323 5404 9876 9906 10113 10188 10350 10434 10461 10596 10698 10818 11004 11082 14913 14931 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19876 21346 22108 22462 24403 24928 24979 25423 25456 25732 25849 26110 26368 27346 28240 28519 30876 30882 32765 32855 32894 34603 34726 34732 34762 36588 36657 36723 36856 37399 38086 38197 39331 39643 39715 39829 40126 43387 43858 44842 45202 45253 45592 TCL: Reassign waters to push at step: 142100 PRESSURE: 393100 269.64 -45.3463 -239.068 -11.1615 311.9 -280.03 46.2501 -139.205 -126.841 GPRESSURE: 393100 261.026 -140.684 -258.235 -32.3893 385.407 -306.132 39.737 -287.332 -126.837 PRESSAVG: 393100 22.6138 -172.28 -256.231 -39.2656 -25.7676 -155.226 18.8626 -145.181 25.674 GPRESSAVG: 393100 16.9583 -181.487 -250.9 -38.606 -24.6373 -149.439 19.3568 -142.291 20.5728 ENERGY: 393100 2782.6674 11857.8226 6314.1158 247.4450 -122277.6780 1915.3216 726.2862 0.0000 31017.3053 -67416.7140 302.0419 -67205.4303 -67194.0599 300.0497 151.5663 173.1990 457663.8404 7.5067 4.2979 PRESSURE: 393150 -411.596 -218.556 322.406 -407.085 -27.4495 -57.2274 323.069 150.91 -388.222 GPRESSURE: 393150 -294.11 -70.7978 354.653 -346.189 -11.0363 -115.4 132.761 215.472 -474.077 PRESSAVG: 393150 -41.1465 -89.9792 -142.494 -230.162 61.6136 -143.86 31.8686 68.3735 25.2379 GPRESSAVG: 393150 -37.5801 -77.2478 -138.361 -230.842 55.8514 -166.235 30.0757 74.8191 21.6178 ENERGY: 393150 2722.1095 11998.2788 6354.3943 237.4656 -121815.9456 1453.2100 736.2132 0.0000 30952.2618 -67362.0125 301.4085 -67147.7685 -67145.0202 300.4800 -275.7558 -259.7411 458118.6982 15.2350 13.2964 TCL: membrane dimensions at step 142200: {16.3450660335 -15.0688827864} TCL: Waters to push Up: 4594 4834 4840 4900 4915 5020 5086 5281 5284 5329 5416 5422 5533 5611 5737 5740 5800 5827 5836 5905 5968 9858 9882 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14982 15120 15225 15324 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19189 19300 19390 19711 20398 20485 20545 20818 23452 23800 25804 25852 25921 26197 26260 27397 27940 28144 28291 28984 30702 30834 30867 30921 30945 32708 34717 34744 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4582 4585 4651 4654 4681 4702 4789 4855 4966 4996 5068 5182 5200 5221 5323 5404 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10596 10698 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19876 21346 22108 22462 24928 24979 25423 25456 25732 25849 26110 26746 27346 28240 30876 30882 32765 32855 34726 34732 34762 36588 36657 37399 38086 38197 39331 39643 39715 39829 40126 43387 43858 45253 45592 TCL: Reassign waters to push at step: 142200 PRESSURE: 393200 74.8377 -155.741 -217.906 -368.326 -326.006 -262.042 -217.103 -21.1083 477.631 GPRESSURE: 393200 118.017 -272.874 -213.311 -381.709 -289.161 -254.372 -145.921 -1.1496 492.237 PRESSAVG: 393200 93.8017 11.7081 15.3959 -216.201 67.925 -10.9954 12.7047 207.713 -35.6989 GPRESSAVG: 393200 93.9305 8.75667 16.2832 -214.919 72.3188 -0.280742 28.7813 202.102 -40.0259 ENERGY: 393200 2764.7710 11926.0525 6290.9540 252.9973 -122313.2571 2016.3799 717.6653 0.0000 30936.2823 -67408.1549 301.2529 -67194.9070 -67188.6227 300.7079 75.4876 107.0308 456863.9047 42.0093 42.0745 PRESSURE: 393250 -94.9288 -392.322 93.6152 -66.4033 -230.498 440.337 -9.49507 517.718 450.823 GPRESSURE: 393250 -160.518 -341.209 86.7955 -162.6 -197.178 438.18 -128.56 476.134 542.992 PRESSAVG: 393250 -128.85 -213.798 233.372 -159.878 -12.0965 29.3619 189.231 138.473 22.3105 GPRESSAVG: 393250 -127.806 -212.677 232.521 -163.737 -13.9958 41.6777 167.957 127.656 29.5451 ENERGY: 393250 2723.5990 11992.4308 6302.6869 236.7842 -122086.6519 1864.6876 712.4707 0.0000 30765.7735 -67488.2191 299.5925 -67273.0232 -67275.5198 300.5644 41.7987 61.7651 457883.9604 -39.5452 -37.4190 TCL: membrane dimensions at step 142300: {16.368091359 -15.0312694099} TCL: Waters to push Up: 4594 4834 4840 4900 5020 5086 5218 5281 5284 5329 5416 5422 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9987 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14982 15120 15225 15324 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19300 19390 19528 19711 20398 20485 20539 20545 20818 21124 23452 23800 25804 25852 25921 26260 27397 28144 28291 28984 30834 30867 30921 30945 32708 34717 34744 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4582 4585 4651 4654 4681 4702 4855 4966 4996 5068 5221 5323 5404 5584 9876 9906 10113 10188 10350 10353 10434 10461 10596 10698 10818 11082 14913 14931 14994 15066 15102 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19876 21346 22108 22462 24928 24979 25423 25456 25732 25849 26110 27346 28240 30876 30882 32765 32855 32894 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 38833 39331 39643 39715 39829 40126 43858 44842 45592 TCL: Reassign waters to push at step: 142300 PRESSURE: 393300 208.566 29.5216 378.045 501.474 243.235 379.639 33.0055 327.864 143.434 GPRESSURE: 393300 300.677 -158.983 372.283 550.118 161.193 295.015 79.0626 307.809 211.093 PRESSAVG: 393300 17.8809 -462.231 294.666 -17.5571 -119.007 -11.3714 77.6443 26.5032 -37.2032 GPRESSAVG: 393300 14.4849 -471.633 291.896 -6.58153 -119.602 -6.85098 82.6972 29.8942 -31.3093 ENERGY: 393300 2768.8632 11867.8780 6291.8414 242.6870 -122367.7743 1989.6769 710.5416 0.0000 30923.5142 -67572.7720 301.1286 -67359.7087 -67354.4266 299.8536 198.4114 224.3209 457023.3321 -46.1097 -45.4756 PRESSURE: 393350 453.29 -236.121 114.502 80.0955 233.624 254.679 -193.813 -70.5762 100.978 GPRESSURE: 393350 533.987 -377.379 126.556 224.883 347.829 156.564 -191.761 89.9841 31.7214 PRESSAVG: 393350 17.9887 -221.355 342.15 205.471 14.8913 109.029 -23.2221 -134.287 28.0657 GPRESSAVG: 393350 23.4272 -227.01 345.999 202.316 14.8705 96.4819 -17.7144 -127.718 25.2034 ENERGY: 393350 2774.1955 11953.4174 6335.3172 272.3725 -122267.1788 1890.3964 699.0542 0.0000 30805.7627 -67536.6630 299.9819 -67321.5675 -67323.1667 300.4011 262.6308 304.5124 456137.7667 20.3153 21.1670 TCL: membrane dimensions at step 142400: {16.3574787536 -15.0153176461} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4999 5020 5218 5281 5284 5329 5416 5422 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10431 10479 10671 10719 14871 14880 14925 14982 15120 15225 15324 15345 15633 15780 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19189 19300 19390 19528 19711 20398 20485 20539 20545 20818 21124 23452 23800 25804 25852 25921 26260 27397 28291 28984 30867 30921 30945 32708 34744 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4432 4444 4480 4582 4585 4651 4654 4681 4702 4777 4855 4966 4996 5068 5221 5323 5347 5404 5434 9876 9906 10113 10188 10350 10353 10434 10461 10596 10698 10818 11082 14913 14931 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19876 21346 22462 24928 24979 25423 25456 25732 25849 26110 26746 27346 28240 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 38677 38833 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 142400 PRESSURE: 393400 74.2979 117.591 -128.88 68.9769 -136.459 344.373 -299.549 70.4103 -722.718 GPRESSURE: 393400 87.9351 182.042 -42.2175 136.748 -121.971 363.409 -218.026 22.3518 -720.478 PRESSAVG: 393400 54.8051 -55.7008 -4.50536 74.2689 9.90924 140.456 -235.432 -237.944 -93.1574 GPRESSAVG: 393400 51.1087 -48.5817 0.652776 76.1274 15.2318 146.037 -239.654 -230.83 -96.6676 ENERGY: 393400 2675.3480 11951.5556 6342.1822 247.6144 -121776.9766 1424.4000 710.7146 0.0000 30889.7372 -67535.4245 300.7996 -67321.1104 -67316.4711 299.8362 -261.6264 -251.5043 457914.7141 -9.4810 -10.1090 PRESSURE: 393450 60.3398 -113.905 -145.444 -380.098 -267.028 135.354 2.98591 9.64681 -285.248 GPRESSURE: 393450 82.5749 -130.662 -38.1763 -372.467 -203.917 209.258 -59.0139 -113.287 -296.389 PRESSAVG: 393450 31.9804 195.12 -79.7584 44.0661 41.8138 172.038 -63.5228 -48.3993 -0.59298 GPRESSAVG: 393450 33.6404 191.111 -71.5784 52.3279 41.6844 174.998 -70.4306 -58.4089 3.57284 ENERGY: 393450 2721.0048 11948.4477 6325.2683 241.5653 -121988.0526 1603.0791 728.2568 0.0000 30741.0889 -67679.3418 299.3521 -67463.2476 -67464.8810 298.6039 -163.9786 -139.2438 456972.6969 24.4004 26.2992 TCL: membrane dimensions at step 142500: {16.3968404995 -15.0366217681} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4999 5020 5086 5218 5281 5284 5329 5416 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14982 15120 15225 15324 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19300 19390 19528 19711 20398 20485 20539 20545 20818 23452 23800 25804 25852 25921 27397 27763 28291 28984 30867 30921 30945 32708 34744 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4432 4444 4480 4582 4585 4651 4654 4681 4702 4777 4855 4966 4996 5068 5200 5221 5323 5347 5404 5434 9876 9906 10113 10188 10350 10353 10461 10596 10698 10722 10818 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15654 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19876 21346 22462 24928 24979 25423 25456 25732 25849 26110 26497 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 37399 38086 38197 38833 39331 39643 39715 39829 40126 43858 45592 TCL: Reassign waters to push at step: 142500 PRESSURE: 393500 -59.0465 259.038 409.471 92.3861 157.701 103.304 349.34 3.97317 -178.669 GPRESSURE: 393500 67.1946 291.447 325.139 193.433 201.085 138.512 94.8244 -126.855 -232.986 PRESSAVG: 393500 -78.9379 98.1191 62.4875 -116.65 -117.073 268.22 135.149 135.28 -34.0164 GPRESSAVG: 393500 -68.651 100.787 54.5737 -123.054 -125.32 273.436 132.887 134.561 -34.4577 TIMING: 393500 CPU: 4008.1, 0.0283064/step Wall: 4008.1, 0.0283064/step, 0.853125 hours remaining, 87833 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 393500 2709.1583 11920.2280 6311.5769 248.3587 -122121.3905 1839.4316 715.4556 0.0000 30661.4503 -67715.7312 298.5766 -67501.8093 -67497.2580 298.7252 -26.6713 11.7646 456953.6822 -76.6756 -76.1428 PRESSURE: 393550 63.414 -272.86 -21.9455 -164.208 -253.21 172.791 -132.459 -29.9864 325.492 GPRESSURE: 393550 31.4105 -167.214 30.0608 -160.72 -146.677 207.088 -21.6694 -7.89569 366.883 PRESSAVG: 393550 73.2974 -189.496 189.438 -202.272 45.4525 111.069 99.9369 -53.5813 -37.5566 GPRESSAVG: 393550 76.9809 -192.262 178.609 -199.546 49.4972 117.174 108.633 -45.6334 -36.1597 ENERGY: 393550 2815.0499 11800.1367 6330.7051 241.1941 -122542.5921 1923.7209 715.7496 0.0000 30949.3041 -67766.7317 301.3797 -67553.4025 -67546.9163 298.9655 45.2319 83.8722 456263.2822 27.0644 30.1061 TCL: membrane dimensions at step 142600: {16.3879551315 -15.0588799079} TCL: Waters to push Up: 4594 4630 4834 4840 4999 5020 5086 5218 5281 5284 5329 5416 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10050 10062 10224 10245 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14928 14982 15120 15225 15324 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19300 19390 19528 19711 20398 20485 20539 20545 20818 21124 23800 25804 25852 25921 26512 27397 27763 28291 28984 30834 30867 30921 30945 32708 36642 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4432 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4966 4996 5068 5200 5221 5323 5347 5404 5434 9876 9906 10113 10188 10350 10353 10383 10461 10596 10698 10722 10818 11004 11082 14913 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19834 19876 21346 24928 24979 25423 25456 25732 25849 26110 26368 26746 27346 28240 28519 30876 30882 32765 34726 34732 34762 36588 36657 36723 37273 37399 38086 38197 39331 39643 39715 39829 40126 43858 45253 45592 TCL: Reassign waters to push at step: 142600 PRESSURE: 393600 -503.018 -259.776 88.056 -70.491 72.9991 -190.335 158.578 -306.35 -205.708 GPRESSURE: 393600 -516.231 -205.824 112.051 -30.9282 8.75995 -152.31 180.737 -394.702 -76.6697 PRESSAVG: 393600 -58.727 -211.441 131.299 -17.3713 -44.8167 60.2466 76.08 -121.51 116.379 GPRESSAVG: 393600 -56.4198 -211.053 136.904 -8.96409 -44.5297 53.8183 75.6111 -126.094 116.713 ENERGY: 393600 2779.0178 12032.6123 6303.6783 241.6875 -122268.9140 1794.4028 741.8465 0.0000 30466.4764 -67909.1925 296.6780 -67694.0782 -67693.6787 298.8294 -211.9091 -194.7135 456706.1340 4.2784 5.2546 PRESSURE: 393650 -97.436 63.8895 26.7512 338.269 146.637 -60.7194 96.0061 -278.057 135.336 GPRESSURE: 393650 -73.1508 244.415 -130.103 287.807 172.556 -61.6368 68.8856 -243.132 167.479 PRESSAVG: 393650 45.5444 -91.2268 -197.357 159.456 39.2122 -91.9655 -32.3902 -287.99 -19.6431 GPRESSAVG: 393650 40.5687 -86.7544 -198.076 158.617 43.6172 -90.8752 -34.6664 -283.247 -17.1005 ENERGY: 393650 2736.0608 11953.5575 6304.7225 245.8875 -122236.8579 1707.7336 728.0227 0.0000 30568.7465 -67992.1269 297.6739 -67781.1268 -67768.2913 297.8330 61.5124 88.9615 456210.1999 21.7045 22.3618 TCL: membrane dimensions at step 142700: {16.4033943049 -15.0225347543} TCL: Waters to push Up: 4564 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5416 5422 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14982 15120 15225 15324 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19300 19390 19528 19711 20398 20485 20539 20545 20818 21124 23800 25804 25852 25921 26512 27397 27763 28291 28984 30867 30921 30945 32708 36642 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4582 4585 4651 4654 4681 4777 4855 4966 4996 5068 5200 5221 5323 5347 5434 9876 9906 10113 10188 10353 10383 10434 10461 10590 10596 10698 10722 10818 11004 11082 14913 14931 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15825 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19876 21346 22108 22462 24979 25423 25456 25732 25849 26110 26368 26746 27346 28240 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 38086 38197 38677 39331 39643 39715 39829 40126 43858 45592 TCL: Reassign waters to push at step: 142700 PRESSURE: 393700 366.969 -286.015 -40.5559 -235.374 -724.065 -245 -33.0212 -361.84 -266.868 GPRESSURE: 393700 277.459 -245.404 -156.903 -35.2874 -555.164 -193.926 8.50911 -336.676 -350.638 PRESSAVG: 393700 115.544 -122.495 39.0524 78.0546 -3.47063 -175.561 49.9608 -288.993 29.0163 GPRESSAVG: 393700 116.291 -138.355 45.3478 88.4902 -4.38629 -178.681 43.6427 -288.409 31.2718 ENERGY: 393700 2701.0894 11916.2578 6320.7769 273.3284 -122232.0926 1754.9597 733.0638 0.0000 30592.7464 -67939.8701 297.9076 -67724.8545 -67727.1795 298.2428 -207.9877 -209.4477 457260.6941 47.0299 47.7256 PRESSURE: 393750 -381.925 -4.06127 -236.057 -48.9875 72.6277 481.458 -248.574 387.458 -507.389 GPRESSURE: 393750 -238.136 -32.27 -239.494 -143.983 -75.5674 386.831 -178.677 407.195 -476.944 PRESSAVG: 393750 -15.9737 48.159 -159.187 4.90869 8.72196 21.2438 -113.892 -63.7029 -30.402 GPRESSAVG: 393750 -15.9095 56.857 -153.934 0.444805 10.605 26.4525 -104.655 -57.5081 -28.4307 ENERGY: 393750 2757.2778 11904.1280 6321.7770 246.1821 -122196.8909 1711.0425 721.8928 0.0000 30767.6172 -67766.9735 299.6105 -67550.6003 -67559.4105 299.0728 -272.2287 -263.5492 456984.0594 -12.5512 -11.2450 TCL: membrane dimensions at step 142800: {16.4148402604 -14.9677691551} TCL: Waters to push Up: 4453 4564 4594 4834 4840 4900 4999 5020 5218 5281 5284 5329 5416 5422 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10050 10062 10224 10245 10332 10386 10413 10431 10479 10575 10671 11181 14871 14880 14925 14982 15120 15225 15324 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 21124 23800 25804 25852 25921 26260 26512 27397 27763 28291 28984 30867 30921 30945 32708 34744 36558 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4582 4585 4651 4654 4681 4741 4777 4855 4966 4996 5068 5200 5221 5323 5347 5434 5584 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10590 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15825 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19876 19933 21346 22108 22462 24979 25423 25456 25732 25849 26110 26497 27346 28240 28519 30876 30882 32765 34726 34732 36588 36657 36723 38086 38197 38833 39331 39643 39715 39829 40126 43387 43858 45592 TCL: Reassign waters to push at step: 142800 PRESSURE: 393800 675.919 -16.4841 -119.498 120.116 302.635 76.7704 -93.5662 27.1194 -28.6331 GPRESSURE: 393800 545.55 42.9557 -11.596 -8.16512 338.788 139.532 -151.677 -35.214 73.4511 PRESSAVG: 393800 63.389 69.9574 -85.1498 118.644 26.3549 89.0701 -113.212 56.9749 57.2229 GPRESSAVG: 393800 64.077 78.215 -85.122 112.333 26.3381 92.2279 -110.945 52.7244 59.7701 ENERGY: 393800 2720.0183 12052.6444 6301.4845 254.8747 -122503.1428 1934.8958 721.0917 0.0000 30916.5068 -67601.6265 301.0603 -67386.7265 -67387.1113 299.8898 316.6403 319.2632 456577.2829 48.9889 50.0617 PRESSURE: 393850 -550.601 -11.8338 -257.089 277.745 -50.9874 191.505 -54.6608 109.531 695.064 GPRESSURE: 393850 -496.831 -50.3344 -241.506 367.496 -5.74969 101.83 -34.8167 216.15 671.819 PRESSAVG: 393850 32.8995 -3.01663 -149.39 200.396 89.1315 110.343 -21.1184 44.1682 -32.3465 GPRESSAVG: 393850 40.7725 -16.24 -152.981 220.903 94.1258 107.705 -20.871 46.7671 -37.4098 ENERGY: 393850 2820.9675 12056.8474 6352.0210 246.8158 -122328.9047 1834.8473 734.4489 0.0000 30772.7665 -67510.1903 299.6606 -67294.6334 -67294.1839 300.7720 31.1586 56.4128 456942.3412 29.8949 32.4961 TCL: membrane dimensions at step 142900: {16.4654840372 -14.9884770739} TCL: Waters to push Up: 4564 4594 4834 4840 4900 4999 5020 5281 5284 5329 5416 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9882 9918 9990 10047 10050 10062 10224 10245 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 21124 23800 25804 25852 25921 26512 27397 27763 28291 28984 30834 30867 30921 30945 32708 34717 34744 36558 36642 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4741 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5434 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10509 10698 10722 10818 11004 11082 14913 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15825 16068 16077 16083 16152 18982 19000 19030 19060 19147 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19876 21346 22108 22462 24928 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 34726 34732 36588 36657 36723 36856 38086 38197 38677 38833 39331 39643 39715 39829 40126 43387 43858 45592 TCL: Reassign waters to push at step: 142900 PRESSURE: 393900 426.057 -137.546 -134.159 80.765 532.374 -177.626 -60.556 103.236 -80.917 GPRESSURE: 393900 475.808 -269.139 -77.0172 100.001 471.692 -68.1929 -134.765 178.282 17.3565 PRESSAVG: 393900 -10.1436 -205.255 -169.458 77.5607 28.1151 25.997 0.335239 110.551 73.6368 GPRESSAVG: 393900 -13.2171 -210.049 -157.389 70.335 24.5526 20.8529 -15.732 114.521 76.646 ENERGY: 393900 2691.0265 12043.1977 6342.4228 253.1204 -122074.8211 1760.9057 709.1334 0.0000 30647.5343 -67627.4803 298.4411 -67412.3987 -67408.8297 299.6028 292.5047 321.6187 457250.0378 30.5361 29.3272 PRESSURE: 393950 667.133 -125.158 -362.814 -55.5715 222.817 -176.475 -157.272 -99.7484 -356.627 GPRESSURE: 393950 704.51 -109.56 -328.286 -49.3563 342.516 -236.495 -124.785 -19.6095 -381.418 PRESSAVG: 393950 61.8644 88.7693 -71.3556 236.381 0.272425 -272.564 8.07623 -57.1322 37.6651 GPRESSAVG: 393950 65.0434 83.4101 -78.9147 230.514 -6.88411 -265.018 26.216 -57.4987 35.544 ENERGY: 393950 2753.2452 11966.6789 6330.1972 267.2480 -122288.8463 1781.0677 745.1181 0.0000 30723.2018 -67722.0894 299.1779 -67506.0412 -67506.6326 298.3107 177.7747 221.8691 456985.5564 33.2673 31.2344 TCL: membrane dimensions at step 143000: {16.4525914163 -15.0254517577} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5416 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9882 9918 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10671 14871 14880 14925 14982 15120 15330 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19528 19711 20398 20485 20539 20545 20818 21124 23800 25804 25852 25921 26512 27397 27763 28291 28984 30867 30921 30945 36642 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4948 4966 4996 5068 5182 5221 5323 5347 5434 5584 9906 9939 10113 10188 10350 10353 10455 10461 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15654 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19861 19876 21346 22462 24979 25423 25456 25732 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 32855 34726 34732 36588 36657 36723 36856 38086 38197 38833 39331 39643 39715 39829 40126 43858 45592 TCL: Reassign waters to push at step: 143000 WRITING COORDINATES TO DCD FILE AT STEP 394000 WRITING COORDINATES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 394000 -572.096 55.3323 -49.0215 71.3145 -212.094 -107.608 300.988 -111.011 348.301 GPRESSURE: 394000 -529.048 192.54 -84.6589 -123.056 -103.109 -258.563 209.045 -176.047 267.15 PRESSAVG: 394000 39.5249 -73.8713 -131.964 -30.0718 -23.8254 -130.138 147.27 -104.999 -5.34338 GPRESSAVG: 394000 39.1525 -60.425 -140.657 -22.3484 -14.548 -138.05 141.789 -105.382 -12.5853 TIMING: 394000 CPU: 4022.29, 0.0283908/step Wall: 4022.29, 0.0283908/step, 0.851725 hours remaining, 88066 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 394000 2766.9409 12025.3704 6266.5874 259.3697 -122066.5703 1654.6489 742.4298 0.0000 30715.4272 -67635.7959 299.1022 -67420.2362 -67420.5717 298.7837 -145.2963 -121.6689 458344.0935 3.4520 4.0064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 394000 PRESSURE: 394050 -20.4857 343.815 -180.248 84.5366 218.284 -294.44 101.725 -292.477 334.092 GPRESSURE: 394050 19.5755 309.709 -111.21 -142.688 215.503 -330.287 14.3206 -121.185 393.226 PRESSAVG: 394050 -17.0256 119.929 -328.266 -4.19886 47.3329 -0.649278 50.3882 19.055 0.355829 GPRESSAVG: 394050 -4.08576 108.474 -316.172 -10.5602 40.1407 7.90927 42.2853 23.4831 3.11039 ENERGY: 394050 2748.8022 12055.9915 6322.6900 255.7113 -122287.3322 1978.3601 749.9145 0.0000 30673.4979 -67502.3647 298.6939 -67283.8751 -67294.7325 299.0269 177.2967 209.4348 457788.1812 10.2210 13.0551 TCL: membrane dimensions at step 143100: {16.4798841376 -15.0309501417} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5416 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14982 15120 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 20398 20485 20539 20545 20818 23800 25804 25852 25921 26512 27397 27763 28291 28984 30834 30867 30921 30945 32708 36558 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5221 5323 5434 9876 9906 9939 10113 10188 10350 10353 10434 10455 10461 10590 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19861 19876 21346 22462 24979 25423 25456 25849 26110 26368 26497 26746 27346 28240 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36856 38086 38197 38677 38833 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 143100 PRESSURE: 394100 -79.0549 391.481 -20.0226 304.736 373.349 46.6565 -4.14973 115.741 532.942 GPRESSURE: 394100 -92.8143 417.01 77.8101 404.536 451.137 -48.6393 64.047 39.6075 529.567 PRESSAVG: 394100 6.67094 151.435 -196.036 -52.3575 20.2941 103.252 -127.345 140.642 -27.6257 GPRESSAVG: 394100 6.01608 164.704 -203.904 -46.4148 19.5284 106.496 -121.264 135.98 -29.4007 ENERGY: 394100 2739.3714 12096.3512 6345.9713 257.9531 -122296.6228 1816.4149 721.4228 0.0000 30907.2796 -67411.8586 300.9705 -67194.3080 -67200.0362 300.0228 275.7454 295.9633 457449.6949 -0.2202 -1.2854 PRESSURE: 394150 200.146 566.025 -138.625 562.96 -95.335 202.594 -234.295 235.273 -105.064 GPRESSURE: 394150 272.019 380.404 -182.492 480.057 -144.772 55.1069 -214.132 243.079 18.935 PRESSAVG: 394150 42.0834 267.748 28.9177 254.434 11.6175 45.9498 -45.1963 168.207 24.9676 GPRESSAVG: 394150 44.4816 267.159 39.7611 257.242 10.1354 41.5421 -44.8725 164.601 28.9023 ENERGY: 394150 2780.6090 12000.4437 6338.0316 267.1750 -122456.4955 2009.0718 725.5340 0.0000 30820.1294 -67515.5011 300.1218 -67294.5676 -67312.0133 299.7637 -0.0843 48.7272 458176.6062 26.2228 27.8397 TCL: membrane dimensions at step 143200: {16.4713284014 -15.0284821926} TCL: Waters to push Up: 4564 4594 4630 4834 4840 4900 4915 5020 5281 5284 5329 5416 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10431 10479 10671 14871 14880 14925 14928 14982 15120 15324 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 19126 19132 19300 19390 19432 19711 20398 20485 20539 20545 20818 21124 23800 25804 25852 25921 26512 27397 28291 28984 30834 30867 30921 30945 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4948 4966 4996 5068 5221 5323 5584 9876 9906 9939 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15825 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19861 19876 21346 22108 22462 24979 25423 25456 25732 25849 26110 26368 26497 26746 27346 28240 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36856 38086 38197 38833 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 143200 PRESSURE: 394200 246.856 -27.9253 161.697 -62.031 -36.253 -41.028 168.801 -266.208 553.118 GPRESSURE: 394200 173.935 -83.6252 13.8736 85.6464 -2.29929 75.1169 255.243 -83.7147 680.601 PRESSAVG: 394200 64.1564 95.499 -118.614 85.5114 -21.9916 13.9272 -203.479 -79.1956 14.2443 GPRESSAVG: 394200 63.632 98.4453 -126.335 78.6019 -19.5494 15.6938 -196.013 -70.3922 8.71647 ENERGY: 394200 2738.1533 12027.7063 6282.3457 248.6099 -122270.0311 1852.9093 720.8092 0.0000 30819.7430 -67579.7544 300.1180 -67363.3345 -67363.5246 299.1442 254.5738 284.0790 458325.9272 18.8030 17.5997 PRESSURE: 394250 -349.583 -96.1666 -113.605 141.517 432.118 384.848 27.933 44.2634 -313.122 GPRESSURE: 394250 -283.849 -177.758 32.613 72.9271 354.28 438.359 38.8539 49.4539 -257.938 PRESSAVG: 394250 26.1452 -69.1588 -81.1784 21.407 -6.46579 332.259 -16.4969 2.29303 14.8704 GPRESSAVG: 394250 20.4191 -71.3457 -70.3535 32.3195 -5.94117 335.849 -17.3022 -2.14714 18.9129 ENERGY: 394250 2769.2243 12111.7761 6298.2415 252.7189 -122496.7281 1988.9124 715.9558 0.0000 30785.8244 -67574.0747 299.7878 -67359.6769 -67354.0445 299.1439 -76.8620 -62.5024 458402.2580 11.5166 11.1303 TCL: membrane dimensions at step 143300: {16.519168061 -15.0035771222} TCL: Waters to push Up: 4456 4564 4594 4630 4834 4840 4900 4915 5020 5281 5284 5329 5416 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 14871 14880 14925 14982 15120 15324 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 19126 19132 19189 19300 19390 19432 19711 20398 20485 20539 20545 20818 21124 23800 25804 25852 25921 26512 27397 28291 28984 30702 30834 30867 30921 30945 36720 39217 40930 43003 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4948 4966 4996 5068 5182 5221 5323 5347 5584 9876 9906 9939 10113 10188 10350 10353 10383 10455 10461 10596 10698 10818 11004 11082 14913 14949 14994 15066 15093 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15711 15825 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19876 21346 22108 22462 24979 25423 25456 25732 25849 26110 26368 26497 26746 27346 28240 28519 30876 30882 32765 32855 32894 34726 34732 34762 36588 36657 36723 36856 37273 38086 38197 38677 38833 39331 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 143300 PRESSURE: 394300 283.708 -167.191 -424.974 170.048 25.5897 82.0946 -170.676 280.321 264.142 GPRESSURE: 394300 237.54 -153.633 -383.173 195.455 69.6749 29.435 -214.179 304.156 358.38 PRESSAVG: 394300 10.9047 -189.91 -184.712 129.019 6.49 164.392 -34.2333 26.8056 -60.1348 GPRESSAVG: 394300 14.1934 -198.022 -196.473 134.54 2.18889 161.627 -32.0774 26.5975 -60.7515 ENERGY: 394300 2764.2281 12137.1095 6310.5781 239.0827 -122041.4585 1669.2909 712.5488 0.0000 30575.3710 -67633.2493 297.7384 -67423.6137 -67403.4626 299.0276 191.1468 221.8651 458576.7000 -14.2467 -14.7897 PRESSURE: 394350 -312.523 -132.638 93.7544 -30.6101 -480.265 -259.806 93.7921 278.694 -753.588 GPRESSURE: 394350 -340.501 15.9546 231.992 -25.6878 -433.852 -338.335 174.521 358.514 -714.674 PRESSAVG: 394350 -33.3035 -261.915 21.0954 -29.225 -2.46993 4.15821 179.187 401.784 12.077 GPRESSAVG: 394350 -37.1182 -257.213 35.1975 -30.6539 6.17182 0.716023 173.248 406.996 9.9422 ENERGY: 394350 2811.8651 12099.9381 6286.2962 250.7244 -122036.0819 1547.0555 728.7741 0.0000 30730.9100 -67580.5185 299.2530 -67363.4857 -67371.6284 299.1005 -515.4588 -496.3422 458736.4358 -7.8988 -7.0014 TCL: membrane dimensions at step 143400: {16.5239770759 -14.9702323321} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 5020 5281 5284 5329 5416 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9852 9858 9882 9918 9990 10047 10062 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14982 15120 15225 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 19126 19132 19189 19300 19390 19432 19636 19711 20071 20398 20485 20539 20545 20818 21124 23800 25804 25852 26512 27397 28291 28984 30702 30834 30867 30921 30945 32708 36720 39217 40930 43003 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4432 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4948 4966 4996 5068 5182 5221 5323 5347 5404 5584 9876 9906 9939 10113 10188 10350 10353 10383 10455 10461 10596 10698 10818 11004 11082 14913 14994 15093 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15711 15825 15876 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 21346 22108 22462 24979 25423 25456 25732 25849 26110 26368 26497 26746 27346 28240 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36856 37273 38086 38197 38833 39331 39643 39715 40126 43387 43858 44842 44932 45253 45592 TCL: Reassign waters to push at step: 143400 PRESSURE: 394400 595.157 431.249 460.923 118.322 441.676 -212.281 46.2977 -8.18255 52.5093 GPRESSURE: 394400 509.393 216.771 535.553 191.942 506.833 -329.545 75.2261 59.235 148.415 PRESSAVG: 394400 68.9342 143.75 202.512 80.71 -26.7995 -74.9051 -39.952 277.113 22.5437 GPRESSAVG: 394400 69.2069 144.58 193.145 79.0261 -24.7675 -63.3705 -32.8518 264.527 19.0344 ENERGY: 394400 2789.8299 11983.2827 6294.7578 251.8601 -122374.4791 1937.2395 741.9404 0.0000 30792.0805 -67583.4881 299.8487 -67367.1256 -67373.1715 299.1977 363.1141 388.2137 457062.7097 21.5595 21.1579 PRESSURE: 394450 -438.381 248.069 89.5503 -380.609 82.407 -39.6146 -71.6631 -219.526 271.618 GPRESSURE: 394450 -218.151 398.034 68.2621 -327.616 -2.32176 43.5097 -138.011 -163.261 194.346 PRESSAVG: 394450 -69.5238 395.432 152.72 -87.9496 -5.15663 -162.13 -158.659 -151.891 -79.1612 GPRESSAVG: 394450 -64.1459 403.379 160.618 -91.9462 -10.22 -162.199 -177.892 -152.449 -78.5429 ENERGY: 394450 2736.0145 12116.1298 6305.1321 237.7129 -122247.8093 1759.7721 737.1052 0.0000 30838.4323 -67517.5105 300.3000 -67300.0781 -67310.8889 300.0144 -28.1186 -8.7090 457918.6841 -51.2805 -50.9696 TCL: membrane dimensions at step 143500: {16.5432767609 -14.9455989528} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4915 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10062 10224 10245 10275 10332 10386 10413 10431 10479 10671 11181 14871 14880 14925 14982 15120 15225 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 20398 20485 20539 20545 20818 21124 23800 25804 25852 26260 26512 27397 28291 28984 30702 30834 30867 30921 30945 32708 34717 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4966 4996 5068 5221 5323 5347 5584 9876 9906 9939 10113 10188 10350 10353 10383 10455 10461 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19861 19876 21346 22108 22462 24979 25423 25456 25849 26110 26368 26497 27346 28240 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36856 38086 38197 38677 38833 39331 39643 39715 39829 40126 43858 45592 TCL: Reassign waters to push at step: 143500 PRESSURE: 394500 -246.018 148.547 -333.177 -250.801 -364.883 -141.22 -69.4927 -217.165 257.018 GPRESSURE: 394500 -276.418 195.599 -376.903 -220.149 -192.899 -203.676 -10.1616 -205.492 189.397 PRESSAVG: 394500 -88.9803 560.063 -87.9526 6.79866 -87.8386 -48.6622 -59.1419 -201.254 53.429 GPRESSAVG: 394500 -82.8108 553.975 -93.9846 12.2276 -89.6519 -61.4949 -46.5566 -185.381 52.1477 TIMING: 394500 CPU: 4036.29, 0.028005/step Wall: 4036.29, 0.028005/step, 0.836261 hours remaining, 87795 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 394500 2756.3834 12050.0348 6354.5310 256.7843 -122027.2563 1723.7405 723.3660 0.0000 30618.0401 -67544.3761 298.1539 -67328.4922 -67334.9487 299.8035 -117.9610 -93.3066 458420.8230 -41.1300 -40.1050 PRESSURE: 394550 235.666 54.8042 -249.424 216.754 332.101 342.815 268.487 261.77 358.525 GPRESSURE: 394550 316.421 -20.6009 -229.634 105.966 352.563 287.503 302.791 388.133 328.587 PRESSAVG: 394550 -91.2382 -13.714 -277.132 -150.863 84.3893 -8.39969 72.1986 -102.044 -44.4193 GPRESSAVG: 394550 -93.3925 -17.3095 -274.979 -154.411 87.6147 -11.5376 73.1741 -112.273 -39.2099 ENERGY: 394550 2756.0381 11954.3234 6320.9952 260.2796 -121989.5655 1737.8882 712.1064 0.0000 30737.7351 -67510.1996 299.3195 -67295.6216 -67296.0565 299.5280 308.7640 332.5236 458511.9917 -17.0894 -14.9959 TCL: membrane dimensions at step 143600: {16.5502680169 -14.9902325288} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15225 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 20398 20485 20539 20545 20818 21124 23800 25804 25852 25921 26512 27397 28291 28984 30702 30834 30867 30921 30945 32708 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4432 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4966 4996 5068 5221 5323 5404 5584 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10596 10698 10818 11004 11082 14913 14955 14994 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19861 19876 20764 21346 22108 22462 24403 24928 24979 25423 25456 25849 26110 26497 27346 28240 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36856 38086 38197 38677 38833 39331 39643 39715 39829 40126 43858 44842 45253 45592 TCL: Reassign waters to push at step: 143600 PRESSURE: 394600 -291.11 -761.275 -206.739 -230.546 -318.391 -17.379 358.598 120.298 201.806 GPRESSURE: 394600 -240.145 -660.316 -217.91 -199.043 -251.282 63.9173 266.153 141.394 199.818 PRESSAVG: 394600 18.7028 -435.571 -316.15 -51.6669 -20.4637 191.34 281.643 213.597 46.6507 GPRESSAVG: 394600 19.3242 -429.41 -308.681 -52.5919 -20.4739 196.513 275.969 204.847 38.1974 ENERGY: 394600 2772.2297 11979.5522 6369.0210 257.9166 -121978.5407 1551.8025 746.1369 0.0000 30749.5454 -67552.3363 299.4345 -67339.7280 -67333.8982 299.5428 -135.8983 -97.2028 458854.9458 14.9633 12.3492 PRESSURE: 394650 380.977 -277.246 -265.179 -82.1519 30.7594 -133.016 -11.742 -38.614 -144.285 GPRESSURE: 394650 370.137 -277.148 -339.026 50.1036 -19.1847 -228.841 -84.867 113.304 -40.6378 PRESSAVG: 394650 72.7644 -335.74 -241.726 54.7973 -36.1065 5.22705 191.331 124.315 -33.9702 GPRESSAVG: 394650 63.8672 -335.027 -251.918 65.5729 -39.3339 11.4456 197.972 119.633 -27.9027 ENERGY: 394650 2718.4686 11896.9712 6367.4190 239.9879 -122160.0869 1943.9897 721.8783 0.0000 30762.4055 -67508.9668 299.5597 -67295.9676 -67294.4856 298.9762 89.1507 103.4383 458895.2181 0.8959 -1.1231 TCL: membrane dimensions at step 143700: {16.5656171932 -14.9878692813} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4915 5020 5086 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9987 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15225 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19711 20398 20485 20539 20545 20818 23452 23800 25804 25852 25921 26260 26512 27397 28291 28984 30702 30834 30867 30921 30945 32708 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4966 4996 5068 5200 5221 5323 5584 9876 9906 9939 10113 10188 10350 10353 10383 10434 10455 10461 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 15876 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19861 19876 21346 22462 24979 25423 25456 25849 26110 26497 27346 28240 28519 30876 30882 32765 32855 32894 34726 34732 34762 36588 36657 36723 36856 38086 38197 38833 39331 39715 39829 40126 43387 43858 45253 45592 TCL: Reassign waters to push at step: 143700 PRESSURE: 394700 -414.283 -211.402 -56.1815 -308.658 655.222 358.442 -205.978 56.2793 222.814 GPRESSURE: 394700 -318.843 -316.253 6.55481 -429.982 704.275 451.304 -272.577 -123.362 100.355 PRESSAVG: 394700 45.5702 -92.8912 -87.4947 -93.2411 95.8054 62.1546 -22.8387 -33.6027 50.8687 GPRESSAVG: 394700 47.4474 -84.4451 -80.3993 -106.538 87.6007 50.8043 -16.8571 -38.131 41.5508 ENERGY: 394700 2736.9601 11888.8772 6364.6138 248.3603 -122403.3376 2143.7627 710.7528 0.0000 30753.2314 -67556.7794 299.4704 -67343.8175 -67342.8023 299.4659 154.5843 161.9290 458789.0067 64.0815 58.8663 PRESSURE: 394750 -423.901 207.726 135.379 101.648 -69.2595 -160.094 -181.569 -192.468 -441.119 GPRESSURE: 394750 -331.29 138.512 46.308 185.566 -98.0377 -136.36 -127.962 -145.587 -404.275 PRESSAVG: 394750 89.5251 96.2787 76.2706 -17.0172 24.922 90.4451 -129.158 -75.8906 -4.22942 GPRESSAVG: 394750 89.1158 83.6692 66.202 -18.0734 28.1202 91.3257 -129.352 -71.2769 -5.0395 ENERGY: 394750 2732.2205 11874.2525 6334.6579 274.0858 -122158.7699 1826.2104 716.8644 0.0000 30860.0230 -67540.4554 300.5103 -67330.6396 -67318.6696 299.4307 -311.4264 -277.8675 458947.3266 36.7392 37.3988 TCL: membrane dimensions at step 143800: {16.5277096643 -14.9544610184} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9852 9858 9882 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15225 15324 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19300 19390 19432 19711 20398 20485 20539 20545 20818 21124 23452 23800 25804 25852 25921 26260 26512 27397 28291 28984 30702 30834 30867 30921 30945 32708 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5221 5323 5347 5584 9876 9906 9939 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15654 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19861 19876 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 32894 34726 34732 34762 36588 36657 36723 36856 38086 38197 38677 38833 39331 39643 39715 39829 40126 43387 43858 45253 45592 TCL: Reassign waters to push at step: 143800 PRESSURE: 394800 308.56 -42.0702 125.039 -289.289 -428.907 229.525 -335.906 225.275 253.71 GPRESSURE: 394800 259.721 -41.7398 72.9051 -283.232 -342.463 49.0684 -235.133 87.3439 281.03 PRESSAVG: 394800 -129.159 171.535 297.982 18.9152 35.3405 -85.7744 -99.3101 -110.439 69.8892 GPRESSAVG: 394800 -135.849 178.395 303.276 15.6375 38.5339 -85.9044 -104.926 -115.727 76.2051 ENERGY: 394800 2742.4958 11817.0006 6337.7843 277.1765 -121967.7665 1842.5733 737.4987 0.0000 30769.6221 -67443.6153 299.6300 -67232.6877 -67225.9036 299.6396 44.4541 66.0961 458407.3815 -7.9766 -7.0368 PRESSURE: 394850 -275.144 374.893 226.021 237.407 -526.369 65.4214 -54.0355 -98.1473 206.216 GPRESSURE: 394850 -205.55 479.457 105.059 206.838 -571.952 116.148 58.35 -133.454 254.68 PRESSAVG: 394850 -29.0127 55.1683 228.179 -136.132 -10.5138 66.318 -123.784 -39.4077 -0.598551 GPRESSAVG: 394850 -29.3764 52.556 224.171 -133.333 -16.0217 69.2215 -119.962 -47.905 4.11588 ENERGY: 394850 2806.8595 11845.4801 6348.1709 278.4037 -121684.0273 1501.7476 732.9894 0.0000 30860.5284 -67309.8477 300.5152 -67096.0007 -67098.1811 300.6308 -198.4323 -174.2739 457826.3276 -13.3750 -13.7607 TCL: membrane dimensions at step 143900: {16.5447674401 -14.9713551672} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 5020 5281 5284 5329 5422 5482 5533 5611 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15225 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19300 19390 19432 19711 20398 20485 20818 23452 23800 25804 25852 25921 26260 27397 28291 28984 30834 30867 30921 30945 32708 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4651 4654 4681 4702 4741 4771 4777 4855 4966 4996 5068 5221 5323 5347 5584 9906 9939 10113 10350 10353 10383 10461 10590 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15654 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19861 19876 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 30897 32765 32894 34726 34732 34762 36588 36657 36723 36856 38086 38197 38677 38833 39331 39643 39715 39829 40126 43858 44842 45592 TCL: Reassign waters to push at step: 143900 PRESSURE: 394900 279.364 -14.887 -73.1196 -66.4764 -80.354 190.561 -43.645 23.1065 184.248 GPRESSURE: 394900 269.751 46.5746 63.4829 -90.7603 88.1761 185.682 34.741 42.5238 103.085 PRESSAVG: 394900 -17.4584 -67.8866 80.9643 -179.673 -87.9924 168.157 -63.5874 20.2306 127.759 GPRESSAVG: 394900 -18.7035 -68.614 75.0271 -184.17 -81.7292 158.356 -70.8591 28.0557 124.331 ENERGY: 394900 2776.8984 11867.4204 6324.3434 261.5069 -122019.2996 1815.7315 714.2220 0.0000 30926.5784 -67332.5985 301.1584 -67118.4836 -67116.8496 299.6665 127.7525 153.6706 457600.2290 7.4360 7.9661 PRESSURE: 394950 31.3531 88.212 -352.055 332.078 390.072 -220.798 -99.4362 -273.177 -67.4239 GPRESSURE: 394950 4.9546 53.4454 -169.112 180.111 421.937 -220.914 -4.23659 -274.692 -22.5467 PRESSAVG: 394950 -0.386763 -20.0129 141.892 75.9584 27.1566 43.4715 311.566 -29.4717 15.315 GPRESSAVG: 394950 -3.3555 -12.1049 163.893 66.2917 25.6288 44.5032 303.907 -21.1936 15.4759 ENERGY: 394950 2818.0555 11956.4924 6371.5782 245.2990 -122377.6531 2082.4068 719.7500 0.0000 30825.4765 -67358.5947 300.1739 -67138.7364 -67159.1757 300.8937 118.0002 134.7816 457629.3207 14.0283 12.5830 TCL: membrane dimensions at step 144000: {16.5629672626 -14.9722424517} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14982 15120 15225 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 20398 20485 20539 20818 23452 23800 25804 25852 25921 26260 26512 27397 28291 28984 30834 30867 30921 30945 32708 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4966 4996 5068 5158 5221 5323 5347 5584 9876 9906 9939 10113 10350 10353 10383 10461 10596 10698 10818 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19861 19876 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 34726 34732 34762 36588 36657 36723 36856 38086 38197 38677 38833 39331 39715 39829 40126 43858 45592 TCL: Reassign waters to push at step: 144000 WRITING COORDINATES TO DCD FILE AT STEP 395000 WRITING COORDINATES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 395000 -300.919 232.708 -277.739 443.295 25.0753 -162.911 -48.9257 -113.767 -392.034 GPRESSURE: 395000 -273.021 332.313 -300.348 385.805 25.9343 -39.4911 26.6008 -122.606 -388.19 PRESSAVG: 395000 -12.6315 39.444 -85.3682 310.786 -56.8172 -23.0439 162.096 2.04532 -45.1796 GPRESSAVG: 395000 -8.71534 35.9085 -90.0918 310.919 -55.5393 -27.3063 163.869 -9.20599 -48.7023 TIMING: 395000 CPU: 4050.38, 0.028182/step Wall: 4050.38, 0.028182/step, 0.837633 hours remaining, 88059 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 395000 2816.1798 11932.9434 6327.4679 257.4099 -121954.4968 1745.4759 753.8076 0.0000 30835.5949 -67285.6173 300.2724 -67072.7522 -67065.9050 300.3689 -222.6256 -211.7586 458480.5295 -38.2094 -37.6523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 PRESSURE: 395050 208.139 155.968 243.078 199.253 190.161 235.872 356.175 161.455 661.258 GPRESSURE: 395050 253.187 310.382 242.568 139.564 268.291 146.315 325.52 78.3389 670.572 PRESSAVG: 395050 -10.9579 106.347 59.321 225.394 -7.2139 -0.980829 202.035 36.4908 73.146 GPRESSAVG: 395050 -11.7426 110.251 51.4925 226.144 -5.83703 3.42903 208.935 24.0418 74.7511 ENERGY: 395050 2700.8176 12003.7131 6341.2527 262.3698 -121809.4987 1707.4806 721.1916 0.0000 30854.9356 -67217.7378 300.4607 -67002.0092 -67003.4852 300.0287 353.1862 397.3501 458159.8574 18.3247 19.0572 TCL: membrane dimensions at step 144100: {16.543061487 -14.9306463532} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5422 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10671 11181 14871 14880 14925 14982 15120 15225 15330 15345 15633 15780 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20818 21124 23452 23800 25804 25852 25921 26512 27397 28291 28984 30834 30867 30921 30945 32708 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4966 4996 5068 5158 5221 5323 5347 5434 5584 9876 9906 9939 9945 10113 10350 10353 10383 10461 10596 10698 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15654 15825 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19861 19876 20989 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 34726 34732 34762 36588 36657 36723 36856 38086 38197 38677 38833 39331 39715 39829 40126 43858 45592 TCL: Reassign waters to push at step: 144100 PRESSURE: 395100 -197.027 52.1956 94.7746 94.1666 -525.118 254.783 80.6848 -38.7812 -5.8332 GPRESSURE: 395100 -250.988 32.8368 -6.8315 47.4895 -455.517 202.378 211.688 -73.7789 1.16055 PRESSAVG: 395100 19.1775 137.813 159.881 198.878 -34.8416 174.168 227.755 -21.2951 -73.4401 GPRESSAVG: 395100 19.0131 132.752 170.9 190.297 -36.271 169.61 218.234 -5.76028 -76.5205 ENERGY: 395100 2873.4219 11984.8058 6314.2240 275.0743 -122017.4355 1977.6501 710.2093 0.0000 30745.0970 -67136.9530 299.3912 -66921.0467 -66918.0027 300.8819 -242.6594 -235.1148 458623.8422 -29.7014 -31.2595 PRESSURE: 395150 -320.905 -44.0065 -49.2021 -64.5461 590.245 394.163 -57.5319 161.367 513.412 GPRESSURE: 395150 -212.605 -10.3477 -180.633 -121.984 505.437 449.782 -64.6675 54.2662 581.615 PRESSAVG: 395150 -3.36599 151.74 -34.5295 195.047 88.6577 376.259 -36.1371 135.259 7.60716 GPRESSAVG: 395150 -2.70905 152.239 -44.6329 188.2 83.5825 388.875 -20.8646 121.811 14.2474 ENERGY: 395150 2706.1240 12020.6076 6380.1761 258.6610 -122093.1074 1917.3688 729.4158 0.0000 30929.0190 -67151.7350 301.1822 -66935.6293 -66933.3337 300.2057 260.9173 291.4825 458567.2431 30.9663 31.7069 TCL: membrane dimensions at step 144200: {16.5559892828 -14.9296080095} TCL: Waters to push Up: 4453 4456 4594 4630 4834 4840 4900 4915 4999 5020 5218 5281 5284 5329 5422 5533 5611 5737 5740 5800 5827 5836 5968 6061 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10671 11181 14871 14880 14925 14982 15120 15225 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20818 21124 23800 25804 25852 25921 26197 26260 26512 27397 28291 28984 30702 30834 30867 30921 30945 32708 36558 36642 36720 39217 40930 43003 43939 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5221 5323 5347 5584 9876 9906 10113 10350 10353 10383 10461 10590 10596 10698 10818 11004 11082 14913 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15654 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19861 19876 21346 22462 24979 25423 25456 25849 26110 26368 26497 27346 28240 28519 30876 30882 32765 34726 34732 34762 36588 36657 36723 36856 37693 38086 38197 38677 38833 39331 39715 39829 40126 43858 44842 45253 45592 TCL: Reassign waters to push at step: 144200 PRESSURE: 395200 -204.39 -328.285 -469.434 -179.618 44.9292 306.674 -390.397 289.619 -481.327 GPRESSURE: 395200 -142.436 -288.161 -344.556 -158.138 102.035 405.773 -442.11 228.541 -542.712 PRESSAVG: 395200 -86.1691 -27.3336 -88.1573 34.5093 -81.6646 181.507 -32.1999 45.1036 -22.6576 GPRESSAVG: 395200 -86.887 -24.3828 -85.7074 35.4176 -80.7749 176.31 -51.8143 50.2739 -22.4172 ENERGY: 395200 2775.3631 12016.1491 6332.4395 281.6673 -121877.5809 1769.6705 702.3360 0.0000 30801.7994 -67198.1562 299.9433 -66976.4535 -66998.7043 300.8509 -213.5958 -194.3709 458808.3613 -63.4971 -63.3597 PRESSURE: 395250 -34.2972 -387.477 303.538 13.5717 -85.0848 -254.494 240.472 -16.8504 141.573 GPRESSURE: 395250 -50.7022 -312.803 289.404 21.1986 -155.214 -215.919 257.827 -113.812 299.884 PRESSAVG: 395250 35.3778 -420.811 -63.9176 -103.39 -88.7529 -84.3386 -46.3846 26.2763 77.8728 GPRESSAVG: 395250 43.358 -415.111 -62.2784 -103.571 -89.6296 -80.256 -35.6368 26.4015 78.9047 ENERGY: 395250 2720.8512 11988.8799 6284.2482 259.8407 -121658.0660 1674.5987 728.0102 0.0000 30930.7136 -67070.9235 301.1987 -66855.2484 -66856.4656 300.6845 7.3969 31.3225 458816.3111 8.1659 10.8777 TCL: membrane dimensions at step 144300: {16.578291572 -14.9590849307} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4915 4999 5020 5218 5281 5284 5329 5422 5533 5611 5737 5740 5800 5827 5836 5968 6061 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 20539 20818 23452 23800 25804 25852 25921 26197 26512 27397 28291 28984 30834 30867 30921 30945 32708 36642 36720 39217 40930 43003 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5221 5323 5347 5584 9876 9906 9939 10113 10188 10350 10353 10383 10461 10590 10596 10698 10722 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15654 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19834 19876 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 34726 34732 36588 36657 36723 36856 37693 38086 38197 38677 38833 39331 39715 39829 40126 43858 44842 45253 45592 TCL: Reassign waters to push at step: 144300 PRESSURE: 395300 615.006 -132.134 659.662 148.797 -495.176 -325.62 556.716 -351.781 72.1506 GPRESSURE: 395300 542.955 -178.273 574.683 159.177 -389.564 -296.291 563.766 -242.421 140.178 PRESSAVG: 395300 -44.0908 -283.25 337.622 78.2221 -8.12434 -197.172 247.646 -92.9253 -13.6325 GPRESSAVG: 395300 -47.2207 -297.244 339.213 82.6899 -8.94869 -200.099 242.881 -85.0868 -13.2677 ENERGY: 395300 2786.5646 11929.2276 6324.9417 221.0718 -121882.6616 1927.0411 734.2810 0.0000 30914.7153 -67044.8185 301.0429 -66829.1310 -66831.4453 301.2136 63.9936 97.8566 458927.9778 -21.9492 -23.1457 PRESSURE: 395350 49.4939 202.826 190.488 22.502 -539.004 -148.393 204.838 39.2818 -543.105 GPRESSURE: 395350 57.3256 180.028 139.977 29.1068 -463.764 -155.903 55.3212 -18.138 -565.056 PRESSAVG: 395350 55.5671 57.9678 159.347 54.6512 -142.465 -33.9145 145.829 12.891 -66.219 GPRESSAVG: 395350 45.4842 63.1147 156.644 59.4771 -132.94 -30.8759 151.952 13.6086 -65.5006 ENERGY: 395350 2831.7489 12039.7228 6317.9007 249.0536 -121897.4278 1674.8910 742.0940 0.0000 30940.1590 -67101.8576 301.2906 -66885.8627 -66888.2581 301.2953 -344.2052 -323.8315 458719.1474 -51.0389 -50.9855 LDB: TIME 4070.6 LOAD: AVG 2.60223 MAX 2.71752 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691775 LDB: TIME 4070.6 LOAD: AVG 2.60223 MAX 2.65045 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.691775 TCL: membrane dimensions at step 144400: {16.5825002846 -14.9926564915} TCL: Waters to push Up: 4435 4453 4456 4594 4630 4834 4840 4900 4915 5020 5086 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9852 9882 9918 9987 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14982 15120 15330 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 20539 20818 21124 23452 23800 25804 25852 25921 27397 28291 28984 30834 30867 30921 30945 32708 36558 36720 39217 40801 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4651 4654 4681 4741 4771 4777 4855 4897 4966 4996 5068 5221 5323 5347 5404 5584 9876 9906 9939 9945 10113 10188 10350 10353 10383 10434 10461 10590 10596 10698 10722 10818 11004 11082 14913 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15654 15711 15825 16032 16068 16077 16083 16152 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19876 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 34726 34732 36588 36657 36723 36856 37693 38086 38197 38677 38833 39331 39715 39829 40126 43858 44842 45253 45592 TCL: Reassign waters to push at step: 144400 PRESSURE: 395400 430.577 466.538 -58.9811 237.987 -420.355 -268.631 87.1479 -7.6754 -41.9638 GPRESSURE: 395400 424.126 394.507 127.476 164.9 -367.379 -267.952 -48.5678 -36.8839 3.72378 PRESSAVG: 395400 -6.00379 404.926 -76.1154 188.357 61.274 -43.9734 25.0574 174.449 -130.976 GPRESSAVG: 395400 -1.32384 397.181 -77.0974 182.444 61.2296 -56.1295 18.3401 177.958 -126.107 ENERGY: 395400 2791.8963 12089.0389 6417.1514 247.7696 -122056.2618 1735.5089 737.2331 0.0000 31008.3321 -67029.3313 301.9545 -66814.8875 -66811.9553 301.4104 -10.5805 20.1572 457882.7147 -25.2352 -22.0670 PRESSURE: 395450 -340.699 -32.4662 -294.409 19.4759 882.405 -200.199 -205.946 191.151 324.459 GPRESSURE: 395450 -205 -3.57284 -384.583 -61.5464 862.976 -150.402 -144 233.298 322.458 PRESSAVG: 395450 50.745 190.047 -223.729 116.886 11.778 74.9989 -115.852 344.5 -8.64124 GPRESSAVG: 395450 54.9436 180.116 -224.004 122.155 18.9109 85.9657 -115.582 338.437 -20.9123 ENERGY: 395450 2730.0591 11925.3728 6340.9786 254.5184 -122025.5492 1890.1781 732.0474 0.0000 31129.6181 -67022.7767 303.1356 -66813.2931 -66791.6902 301.7688 288.7217 326.8114 458249.1716 17.9606 17.6474 TCL: membrane dimensions at step 144500: {16.6224460778 -14.9777904243} TCL: Waters to push Up: 4453 4456 4594 4630 4834 4840 4900 4915 5020 5086 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9852 9882 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15330 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20818 21124 23452 23800 25804 25852 25921 26197 27397 28291 28984 30834 30867 30921 30945 32708 36558 36642 36720 39217 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4966 4996 5068 5221 5323 5347 5584 9906 10113 10188 10350 10353 10383 10461 10590 10596 10698 10722 10818 11004 11082 14913 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19477 19558 19678 19717 19744 19771 19813 19834 19876 20764 21346 22462 24979 25423 25456 25849 26110 26497 27346 28240 28519 30876 30882 32765 32855 34726 34762 36588 36657 36723 36856 38086 38197 38677 38833 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 144500 PRESSURE: 395500 -541.009 -322.653 -183.546 -8.0127 -65.4582 204.174 -390.856 226.861 -466.117 GPRESSURE: 395500 -569.066 -320.617 8.40128 -35.1247 -15.7105 212.764 -284.384 226.201 -446.098 PRESSAVG: 395500 -61.1993 -297.391 -168.938 -81.2815 -9.98048 -82.1454 -164.844 115.161 12.958 GPRESSAVG: 395500 -57.4701 -283.436 -167.198 -92.1557 -17.2643 -83.4155 -162.229 125.57 21.9521 TIMING: 395500 CPU: 4064.51, 0.0282456/step Wall: 4064.51, 0.0282456/step, 0.835598 hours remaining, 87847 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 395500 2782.3219 12019.5566 6371.5538 261.7991 -121849.4754 1646.7787 760.4981 0.0000 30928.9197 -67078.0474 301.1812 -66863.6492 -66859.6135 301.4284 -357.5282 -343.6248 458327.8345 -19.4073 -17.5941 PRESSURE: 395550 -307.522 -110.025 -300.72 0.513889 25.1563 201.969 -641.12 -33.1781 -84.9514 GPRESSURE: 395550 -213.863 -114.136 -342.892 71.7624 66.0434 208.217 -521.027 -277.507 -168.823 PRESSAVG: 395550 49.7097 -354.142 147.807 -107.44 94.1482 86.5852 -193.386 -18.5684 -55.4212 GPRESSAVG: 395550 44.4041 -351.817 147.123 -102.139 90.894 84.3759 -187.747 -29.8222 -47.8162 ENERGY: 395550 2785.1252 12054.9733 6303.2028 224.6809 -121838.0618 1736.4446 719.8250 0.0000 30921.7527 -67092.0573 301.1114 -66875.0421 -66880.8234 301.2875 -122.4392 -105.5474 458168.7211 29.4789 29.1606 TCL: membrane dimensions at step 144600: {16.6595454948 -14.9938770814} TCL: Waters to push Up: 4453 4456 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5422 5482 5533 5611 5740 5800 5827 5836 5905 5968 6061 9852 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10671 11181 14871 14880 14925 14982 15120 15330 15633 15804 15828 15882 16029 16086 16110 16215 16221 19126 19132 19189 19300 19390 19711 20071 20398 20485 20539 20818 21124 23452 23800 25804 25852 25921 26197 26512 27235 27397 28291 28984 30834 30867 30921 30945 32708 36558 36720 39217 40801 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4966 4996 5068 5221 5323 5347 5404 5584 9876 9906 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10722 10818 11082 14913 14955 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 19876 20989 21346 22462 24979 25423 25456 25849 26110 26497 27346 28240 28519 30876 30882 32765 32855 34726 34732 36588 36657 36723 36856 38086 38197 38677 38833 39331 39715 39829 40126 43387 43858 44842 44932 44947 45592 TCL: Reassign waters to push at step: 144600 PRESSURE: 395600 416.182 488.875 186.51 180.394 -75.0959 -153.962 316.901 -291.38 -136.234 GPRESSURE: 395600 440.357 385.377 71.6579 87.8969 -101.975 -59.6831 316.255 -231.138 -27.0317 PRESSAVG: 395600 -54.0318 33.3469 86.4535 -65.5749 -16.5857 106.691 -17.4409 -152.444 93.766 GPRESSAVG: 395600 -51.3679 28.6351 81.8747 -68.9122 -14.5436 97.8992 -23.346 -146.977 94.8459 ENERGY: 395600 2757.0544 11870.4769 6349.1401 235.0554 -121752.8411 1712.5591 757.7448 0.0000 31025.5314 -67045.2791 302.1220 -66833.5562 -66824.5251 300.8466 68.2841 103.7836 457839.9739 7.7161 9.6448 PRESSURE: 395650 -291.696 370.777 143.105 -21.679 -150.915 -18.2452 342.941 -155.646 -191.898 GPRESSURE: 395650 -144.682 313.124 193.296 45.5692 -71.4647 -92.771 427.465 -86.114 -313.769 PRESSAVG: 395650 92.1208 381.746 139.896 2.40815 -23.8897 0.437933 345.07 -87.9628 -74.6942 GPRESSAVG: 395650 92.489 377.83 141.147 11.1889 -20.5254 2.65781 346.692 -92.1608 -75.2175 ENERGY: 395650 2671.2834 11893.0664 6354.2584 254.3410 -122064.0803 1942.6282 730.5793 0.0000 31143.0692 -67074.8543 303.2665 -66861.6233 -66859.4376 301.6139 -211.5032 -176.6385 457511.4405 -2.1544 -1.0846 TCL: membrane dimensions at step 144700: {16.6342609086 -14.9508895413} TCL: Waters to push Up: 4435 4453 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9852 9858 9882 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15225 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 19126 19132 19189 19300 19390 19711 20071 20209 20398 20485 20539 20818 21124 23452 23800 25804 25852 25921 26197 26260 26512 27397 28291 28984 30702 30834 30867 30921 30945 36558 36720 39217 40801 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4966 4996 5068 5221 5323 5347 9876 9906 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10722 10818 11004 11082 14913 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19861 20989 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 30792 30876 30882 32765 32894 34726 34732 36588 36657 36723 36856 38086 38197 38833 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 144700 PRESSURE: 395700 651.288 -347.062 414.569 -411.364 645.62 493.725 333.959 257.115 499.646 GPRESSURE: 395700 625.963 -276.796 389.974 -295.061 640.92 567.864 375.623 230.896 625.961 PRESSAVG: 395700 3.59025 226.232 112.063 -13.2142 42.5855 226.694 171.851 16.4966 -55.8042 GPRESSAVG: 395700 3.05558 222.239 120.538 -15.4708 36.2602 233.69 161.929 3.76543 -52.1316 ENERGY: 395700 2661.2268 12073.2190 6336.0986 244.5279 -122116.6171 2021.3563 730.0214 0.0000 30868.5767 -67181.5903 300.5936 -66967.0882 -66966.3969 301.2907 598.8512 630.9481 456256.2347 -3.2095 -4.2720 PRESSURE: 395750 -541.869 -232.643 512.98 -63.5917 90.4417 -69.5009 -104.378 -127.91 -613.376 GPRESSURE: 395750 -473.582 -145.147 594.998 -169.383 18.9183 42.2398 -177.766 -122.082 -557.426 PRESSAVG: 395750 18.6722 -38.3709 218.66 29.1645 -44.2656 272.295 -206.683 87.3836 28.0906 GPRESSAVG: 395750 15.1957 -31.6345 207.449 21.4403 -48.7493 266.385 -200.31 109.039 36.2985 ENERGY: 395750 2734.5126 12071.0051 6416.6944 250.4381 -121985.7871 1762.6483 745.2888 0.0000 30875.5845 -67129.6153 300.6618 -66917.7290 -66906.0944 300.8630 -354.9343 -337.3632 457438.3694 0.8324 0.9150 TCL: membrane dimensions at step 144800: {16.6397442826 -14.9479282968} TCL: Waters to push Up: 4453 4594 4630 4834 4840 4900 4999 5020 5086 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9852 9858 9882 9918 9987 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15225 15240 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 19126 19132 19189 19300 19390 19711 20398 20485 20539 20818 23800 25804 25852 25921 26260 27397 28291 28984 30702 30834 30867 30921 30945 32708 34717 36558 36642 36720 39217 40801 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4576 4582 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5221 5323 5347 5434 5584 9876 9906 10113 10350 10353 10383 10434 10455 10461 10590 10596 10698 10722 10818 11004 11082 14913 14994 15093 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 20989 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 30792 30876 30882 32765 32855 32894 34726 34732 34762 36588 36657 36723 36856 38197 38833 39331 39643 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 144800 PRESSURE: 395800 215.578 92.6818 61.8779 199.874 -15.1461 70.0885 -331.23 -153.93 103.748 GPRESSURE: 395800 245.911 -20.8781 108.036 106.77 -34.5549 -5.93715 -318.452 -180.016 148.763 PRESSAVG: 395800 1.44955 -241.46 212.353 -41.5691 114.13 160.409 -256.243 47.1956 75.3784 GPRESSAVG: 395800 -3.91361 -242.826 224.079 -43.558 118.63 149.219 -262.094 43.2659 76.1487 ENERGY: 395800 2711.2921 12101.9720 6366.9819 251.5466 -122212.7279 1951.0190 737.6962 0.0000 31007.5779 -67084.6421 301.9472 -66869.5535 -66871.3619 301.4230 101.3933 120.0397 456807.6448 63.6526 63.6216 PRESSURE: 395850 263.199 34.2856 85.4473 -5.00054 45.4064 18.6109 51.3694 -169.796 -335.862 GPRESSURE: 395850 223.296 -42.543 139.426 77.8919 97.3816 81.9398 139.671 -143.073 -246.212 PRESSAVG: 395850 1.49568 -132.848 60.1551 -142.611 -11.926 55.2321 -123.592 -211.786 20.4768 GPRESSAVG: 395850 7.43868 -136.833 58.8893 -147.984 -13.9395 65.399 -120.838 -212.37 20.5121 ENERGY: 395850 2800.4372 11994.8309 6413.7498 263.5109 -122230.6198 1957.1621 730.5768 0.0000 30890.4741 -67179.8781 300.8068 -66963.3347 -66967.0538 300.7907 -9.0855 24.8221 456565.9549 3.3488 4.6704 TCL: membrane dimensions at step 144900: {16.6311863837 -14.9335951876} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 4972 4999 5020 5086 5179 5281 5284 5329 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9987 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15225 15240 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 19126 19132 19300 19390 19711 20398 20485 20539 20818 21124 23452 23800 25804 25852 25921 26197 27397 28291 28984 30702 30834 30867 30921 30945 32708 36558 36720 39217 40930 43003 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5584 9876 9906 10113 10350 10353 10383 10461 10590 10596 10698 10722 10818 11004 11082 14913 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32855 34726 34732 36588 36657 36723 36856 38833 39331 39643 39715 39829 40126 44842 45253 45592 TCL: Reassign waters to push at step: 144900 PRESSURE: 395900 108.432 -196.985 -227.208 -160.254 475.831 -138.337 87.0223 -373.203 55.7818 GPRESSURE: 395900 103.49 -262.278 -72.2093 -7.24277 366.938 -149.091 44.2431 -174.789 229.677 PRESSAVG: 395900 32.8123 116.837 55.6622 118.833 35.4051 66.1408 207.477 -118.724 43.0861 GPRESSAVG: 395900 35.1409 114.557 59.2213 124.942 40.3337 62.3518 212.21 -126.208 43.5365 ENERGY: 395900 2737.5516 11928.3007 6341.3707 248.5748 -122202.6486 2030.7602 745.8586 0.0000 30973.7210 -67196.5111 301.6175 -66980.1475 -66982.7989 301.0042 213.3482 233.3682 457203.4146 37.1012 39.6704 PRESSURE: 395950 -539.213 -43.2503 -630.901 -24.569 -338.307 230.428 -217.845 -79.9613 -283.733 GPRESSURE: 395950 -598.254 -135.768 -596.794 70.1047 -311.877 146.364 -254.302 -94.9273 -162.62 PRESSAVG: 395950 -2.23329 40.6933 -351.463 80.8076 -39.961 115.361 -5.51781 -147.438 -22.4449 GPRESSAVG: 395950 5.62063 39.6686 -352.962 80.3507 -36.1621 112.581 -11.4787 -153.746 -26.9448 ENERGY: 395950 2808.2699 12012.3028 6351.6572 254.7114 -122091.9397 1825.8242 717.6335 0.0000 30935.9177 -67185.6231 301.2493 -66968.3273 -66974.3278 300.9179 -387.0843 -357.5837 457751.4029 -21.5464 -19.1621 TCL: membrane dimensions at step 145000: {16.6070180724 -14.9191249353} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4915 4999 5020 5086 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15225 15240 15633 15804 15828 15882 16029 16086 16110 16215 16221 19126 19132 19189 19300 19390 19711 20398 20485 20539 20818 23800 25804 25921 26197 26512 27220 27397 28291 28984 30867 30921 30945 36558 36642 36720 39217 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4771 4777 4855 4966 4996 5068 5221 5323 5347 9876 9906 10113 10350 10353 10383 10461 10590 10596 10698 10818 11004 11082 14913 14955 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 21346 22462 24403 24979 25423 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36856 37645 38197 38833 39331 39715 39829 40126 43387 43858 44842 45253 45592 TCL: Reassign waters to push at step: 145000 PRESSURE: 396000 180.748 -125.266 -120.608 -253.155 71.918 38.8242 -6.03058 -252.83 404.602 GPRESSURE: 396000 136.788 -58.7922 -251.086 -197.047 176.325 -18.4516 -0.441033 -269.958 453.179 PRESSAVG: 396000 91.6579 -133.889 -357.201 -158.744 32.5283 76.2897 -39.0643 -224.646 59.0553 GPRESSAVG: 396000 82.5848 -126.884 -364.972 -159.585 42.4036 74.5752 -51.4789 -215.765 59.8474 TIMING: 396000 CPU: 4078.59, 0.0281623/step Wall: 4078.59, 0.0281623/step, 0.829223 hours remaining, 88003 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 396000 2766.6849 12005.0490 6364.6377 259.6991 -122395.5906 1946.9193 734.0208 0.0000 30934.6544 -67383.9254 301.2370 -67166.7351 -67171.3251 300.6069 219.0896 255.4308 457233.4312 61.0805 61.6119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 396000 WRITING COORDINATES TO DCD FILE AT STEP 396000 WRITING COORDINATES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 396050 -378.079 -88.0556 -170.835 -410.528 -154.264 -19.1192 -142.826 2.54664 232.249 GPRESSURE: 396050 -284.256 -120.241 -39.9571 -660.028 -104.198 -85.6589 -59.5021 -10.1625 135.108 PRESSAVG: 396050 50.5437 -14.0031 -85.1456 -239.665 18.4144 -39.0994 -25.5403 -201.853 12.7603 GPRESSAVG: 396050 50.5977 -16.2705 -78.4574 -244.409 15.6009 -30.4026 -22.9428 -216.597 13.7831 ENERGY: 396050 2768.5522 12037.7161 6285.3796 259.8941 -122239.9921 1873.3161 725.6063 0.0000 30846.8750 -67442.6526 300.3823 -67228.8463 -67220.4961 300.2491 -100.0314 -84.4485 456565.0851 27.2395 26.6605 TCL: membrane dimensions at step 145100: {16.5564578507 -14.9170565589} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20818 21124 23452 23800 25804 25852 25921 26197 26512 27220 27397 28291 28984 30834 30867 30921 30945 32708 34717 36558 36642 36720 39217 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4651 4654 4681 4702 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5434 9876 9906 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 11004 11082 14913 14955 14994 15093 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 20764 20989 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 28519 30792 30876 30882 32765 32855 32894 34603 34726 34732 34762 36588 36657 36723 36856 38197 38833 39331 39715 39829 40126 43387 44842 44932 45592 TCL: Reassign waters to push at step: 145100 PRESSURE: 396100 148.911 182.716 301.682 21.0926 323.66 -292.561 37.8683 -93.286 -227.001 GPRESSURE: 396100 56.4101 130.154 166.744 30.6943 414.711 -230.257 103.179 -41.3155 -181.838 PRESSAVG: 396100 76.1756 248.27 179.907 -39.4397 -32.841 -151.193 56.2649 -27.3975 -4.77362 GPRESSAVG: 396100 74.2678 253.509 176.955 -42.9255 -30.8694 -144.543 54.4055 -18.2005 -7.47334 ENERGY: 396100 2774.0564 12050.0811 6342.0140 248.8864 -122278.4388 1775.0127 711.6425 0.0000 30793.0806 -67583.6650 299.8584 -67372.8254 -67356.0168 299.9292 81.8568 96.4278 456871.8354 12.8537 11.9750 PRESSURE: 396150 115.915 -45.7931 523.179 77.543 -649.545 227.381 390.925 425.517 -132.079 GPRESSURE: 396150 131.636 -159.722 511.236 145.79 -537.835 219.618 275.416 449.207 -181.139 PRESSAVG: 396150 -45.1833 63.6245 307.461 28.2466 38.6443 -54.5792 52.9012 101.405 27.3547 GPRESSAVG: 396150 -40.7105 72.2501 297.723 25.0972 36.8413 -49.4434 52.2802 99.7864 24.7801 ENERGY: 396150 2796.9382 11950.4432 6344.2360 241.9466 -122238.2820 1878.8755 753.8753 0.0000 30784.9877 -67486.9796 299.7796 -67272.6065 -67269.8978 300.2317 -221.9032 -195.7792 457894.7519 6.9386 6.9703 TCL: membrane dimensions at step 145200: {16.5550628965 -14.8787419263} TCL: Waters to push Up: 4453 4456 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10062 10224 10245 10332 10413 10479 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20398 20485 20539 20818 23452 23800 25804 25852 27397 28291 28984 30702 30834 30867 30921 30945 32708 34717 36720 39217 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4771 4777 4855 4966 4996 5068 5200 5221 5323 5584 9876 9906 10113 10188 10350 10353 10383 10461 10590 10596 10698 10722 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 32855 32894 34603 34726 34732 36588 36657 36856 38197 38677 38833 39331 39715 39829 40126 43387 44842 45592 TCL: Reassign waters to push at step: 145200 PRESSURE: 396200 -377.636 -275.417 -238.629 -29.714 -96.3916 18.6598 -71.5227 111.09 -321.883 GPRESSURE: 396200 -370.962 -187.978 -231.214 -34.994 -24.057 27.4776 -47.5429 202.186 -320.01 PRESSAVG: 396200 105.575 -245.081 -39.0628 -46.0626 15.466 59.5559 -4.48909 218.866 17.622 GPRESSAVG: 396200 98.201 -248.403 -34.6919 -36.6633 21.9897 51.2015 -1.7659 209.585 20.3103 ENERGY: 396200 2785.2147 11982.3621 6265.1446 262.9078 -122131.6922 1701.2184 717.2275 0.0000 30822.8549 -67594.7622 300.1483 -67380.7320 -67375.2688 299.0893 -265.3036 -238.3429 457519.7399 46.2209 46.8337 PRESSURE: 396250 -69.6387 -59.2925 -136.37 106.322 -632.896 -105.524 177.327 -245.195 -140.64 GPRESSURE: 396250 -48.8109 91.3983 -37.0795 37.8491 -440.183 -143.385 173.396 -110.43 -244.289 PRESSAVG: 396250 -77.2011 -6.68383 -429.827 215.212 -3.41096 -64.6104 -216.913 -22.5707 -32.1677 GPRESSAVG: 396250 -77.5408 -7.27738 -423.077 211.419 -8.54823 -59.0435 -235.69 -14.2672 -31.3566 ENERGY: 396250 2737.9800 12133.0483 6401.7931 254.0159 -122099.6276 1588.1870 740.9626 0.0000 30551.1974 -67692.4433 297.5030 -67476.0041 -67480.2330 299.6046 -281.0581 -244.4280 457871.2196 -37.5932 -39.1486 TCL: membrane dimensions at step 145300: {16.5838326238 -14.9074958155} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10575 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 19018 19126 19132 19189 19300 19390 19636 19711 20398 20485 20539 20545 20818 23800 25804 25852 25921 26197 26512 27397 28291 28984 30834 30867 30921 30945 32708 34717 36558 36720 39217 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4582 4585 4651 4654 4681 4771 4777 4855 4966 4996 5068 5221 5323 9876 9906 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10818 11004 11082 14913 14955 14994 15066 15150 15288 15357 15396 15486 15489 15522 15615 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 20989 21346 22462 24979 25423 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 32855 32894 34603 34726 34732 34762 36588 36657 36723 36856 38086 38197 38677 39331 39643 39715 39829 40126 43387 43858 44842 44932 45592 TCL: Reassign waters to push at step: 145300 PRESSURE: 396300 -100.455 258.715 -588.893 346.357 -205.981 447.922 29.1034 240.684 -177.708 GPRESSURE: 396300 -166.938 158.032 -520.302 469.779 -158.881 375.49 51.331 322.438 -76.3697 PRESSAVG: 396300 34.2157 40.8841 -447.244 194.557 23.4065 256.428 96.6618 26.7887 64.684 GPRESSAVG: 396300 35.0603 41.7861 -458.091 191.823 26.5816 257.788 111.775 37.4954 61.6216 ENERGY: 396300 2810.2416 12010.7895 6335.3305 260.7545 -122225.7700 1770.5501 719.2144 0.0000 30797.0912 -67521.7982 299.8975 -67308.1531 -67303.3409 299.4657 -161.3814 -134.0628 458521.1662 40.7688 41.0878 PRESSURE: 396350 254.639 51.9576 364.962 34.8512 -174.03 -188.244 288.848 168.728 -111.674 GPRESSURE: 396350 383.63 196.912 361.879 -3.16118 -196.657 -255.536 280.814 143.263 -113.563 PRESSAVG: 396350 -50.4327 -142.916 -145.994 -101.819 -31.8534 -72.3558 190.47 -14.6132 -31.6175 GPRESSAVG: 396350 -56.1843 -142.788 -148.931 -100.311 -20.689 -78.8 190.502 -15.147 -28.235 ENERGY: 396350 2841.5765 12012.1953 6325.7763 249.2958 -122474.1080 2020.9914 738.9285 0.0000 30744.0689 -67541.2754 299.3811 -67325.3798 -67326.2903 299.6885 -10.3551 24.4699 457952.6739 -37.9678 -35.0361 TCL: membrane dimensions at step 145400: {16.5772735283 -14.9143216449} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9852 9858 9882 9918 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14982 15120 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19018 19126 19132 19189 19300 19390 19711 20209 20398 20485 20539 20545 20818 21124 23452 23800 25804 26197 26512 27220 27397 28291 28984 30702 30834 30867 30921 30945 36558 36720 39217 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4426 4444 4480 4576 4582 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 9876 9906 10101 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10722 10818 11004 11082 14913 14955 14994 15150 15288 15357 15396 15486 15489 15522 15615 15654 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 20989 21346 22462 24979 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32855 32894 34603 34726 34732 34762 36588 36657 36723 36856 38086 38197 38677 39331 39715 39829 40126 43387 43858 44842 45253 TCL: Reassign waters to push at step: 145400 PRESSURE: 396400 -131.118 137.499 1058.07 93.4465 -106.412 -654.024 170.593 -250.962 354.036 GPRESSURE: 396400 -51.8411 115.261 875.115 151.859 -13.1348 -489.661 141.474 -206.109 247.697 PRESSAVG: 396400 40.8762 72.2653 594.316 23.8365 -0.634855 -437.19 78.2518 -23.3347 12.1227 GPRESSAVG: 396400 52.086 74.3942 596.548 27.4407 -5.06983 -427.596 69.9788 -27.8914 0.801401 ENERGY: 396400 2731.5241 12031.8146 6313.0157 241.3010 -122370.9640 1918.8572 721.0123 0.0000 30664.5623 -67748.8769 298.6069 -67530.1958 -67539.8334 300.0831 38.8352 60.9070 457598.1282 17.4547 15.9392 PRESSURE: 396450 88.3305 -32.4477 181.388 -178.659 -243.249 -271.304 -502.28 -244.567 300.919 GPRESSURE: 396450 24.3184 -24.4556 270.923 -77.1315 -144.105 -337.5 -648.833 -320.442 374.63 PRESSAVG: 396450 84.5495 116.896 710.993 -34.4343 136.737 -473.939 -200.549 -203.227 29.0384 GPRESSAVG: 396450 71.0934 122.756 710.04 -46.1326 142.05 -471.988 -192.868 -202.101 36.5221 ENERGY: 396450 2837.3771 12065.6892 6352.6683 234.8282 -122311.4910 1872.0036 694.8722 0.0000 30546.3981 -67707.6543 297.4563 -67491.9655 -67492.6919 298.9644 48.6669 84.9477 457687.2022 83.4415 83.2219 TCL: membrane dimensions at step 145500: {16.5961577187 -14.9615788677} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9852 9882 9918 9990 10047 10050 10062 10140 10224 10245 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20071 20209 20398 20485 20539 20545 20818 23452 23800 25804 25852 26197 26260 26512 27397 27940 28291 28984 30702 30867 30921 30945 36558 36642 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 9876 9906 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10722 10818 11004 11082 14913 14955 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19876 21346 22462 24979 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32894 34726 34732 34762 36588 36723 36856 38197 38677 38833 39331 39715 39829 40126 43387 43858 44842 45253 TCL: Reassign waters to push at step: 145500 PRESSURE: 396500 -361.935 374.418 -231.014 196.43 432.286 -33.5925 -328.49 -255.741 -374.847 GPRESSURE: 396500 -206.535 320.431 -287.613 152.818 342.226 -30.2356 -364.339 -317.71 -386.169 PRESSAVG: 396500 -30.1589 267.772 -28.9019 93.425 -19.5703 -83.1141 -416.485 -206.536 52.0195 GPRESSAVG: 396500 -28.5569 259.851 -25.6475 111.157 -20.3092 -90.0674 -423.694 -211.795 55.5497 TIMING: 396500 CPU: 4092.65, 0.0281157/step Wall: 4092.65, 0.0281157/step, 0.823946 hours remaining, 87889 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 396500 2765.2127 11939.2791 6328.6693 240.8986 -122304.6380 1831.8582 735.9030 0.0000 30726.6496 -67736.1675 299.2115 -67520.2379 -67521.8164 299.1700 -101.4983 -83.4925 458082.8797 0.7634 2.2279 PRESSURE: 396550 -106.146 296.197 -550.077 154.715 479.062 476.494 -220.662 218.2 493.174 GPRESSURE: 396550 -31.304 355.295 -527.067 203.617 383.058 454.609 -156.954 235.541 563.731 PRESSAVG: 396550 90.8584 239.17 -314.766 102.143 -46.7226 193.515 -211.682 -85.1505 24.6595 GPRESSAVG: 396550 101.108 237.013 -309.908 101.24 -48.6905 188.37 -209.411 -87.2859 21.6401 ENERGY: 396550 2799.3244 11959.6126 6371.4566 254.0889 -122339.1298 1787.0361 732.9064 0.0000 30710.7878 -67723.9170 299.0571 -67508.0942 -67509.2168 299.2065 288.6966 305.1617 457072.9735 22.9318 24.6860 TCL: membrane dimensions at step 145600: {16.59726002 -14.8919995071} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 4972 5020 5281 5284 5329 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 16029 16086 16110 16215 16221 18952 19126 19189 19300 19390 19711 20398 20485 20539 20818 22450 23452 23800 25804 26512 27397 28291 28984 30834 30867 30921 30945 34717 36558 36642 36720 39217 40930 43003 44230 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4426 4444 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5632 9876 9906 10113 10350 10353 10383 10434 10455 10590 10596 10698 10722 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15654 15711 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 19876 21346 22462 24979 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32894 34726 34732 34762 36588 36657 36856 38086 38197 38677 38833 39331 39643 39715 39829 40126 43387 43858 44842 TCL: Reassign waters to push at step: 145600 PRESSURE: 396600 -18.1167 495.135 -604.342 183.57 -137.289 272.677 -290.424 -79.6091 648.383 GPRESSURE: 396600 -11.3221 501.734 -660.21 44.409 -52.5633 133.855 -158.564 -38.0504 649.061 PRESSAVG: 396600 52.21 120.851 -367.102 -80.5428 81.0415 224.541 -21.2772 -127.915 10.5042 GPRESSAVG: 396600 49.4369 124.779 -380.465 -78.8658 86.0322 214.177 -14.8903 -112.18 8.07616 ENERGY: 396600 2721.8761 11877.2065 6378.1197 237.1774 -122289.5214 1946.0243 712.1050 0.0000 30726.7173 -67690.2951 299.2122 -67477.6856 -67469.5892 299.3563 164.3257 195.0587 457131.2614 47.9186 47.8484 PRESSURE: 396650 244.994 96.1107 -105.188 -113.625 35.3672 338.94 183.457 305.969 479.966 GPRESSURE: 396650 303.588 262.555 -136.297 -108.482 65.3292 301.82 60.4411 297.54 421.408 PRESSAVG: 396650 -100.865 99.7886 -195.536 -222.259 54.1328 109.472 83.2312 -80.3806 -9.78846 GPRESSAVG: 396650 -107.784 101.56 -179.871 -234.176 65.6867 132.861 74.5823 -104.938 -5.46388 ENERGY: 396650 2762.4814 11857.0861 6371.5928 264.5767 -122222.9537 1953.0050 714.7115 0.0000 30595.6337 -67703.8666 297.9357 -67486.8067 -67497.8880 298.8025 253.4422 263.4417 457435.2265 -18.8402 -15.8537 TCL: membrane dimensions at step 145700: {16.5907941187 -14.8746347401} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5422 5482 5533 5611 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14982 15120 15240 15345 15633 15804 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20818 23452 23800 25804 25921 26197 26512 27397 28291 28984 30834 30867 30921 30945 32708 36642 36720 39217 40930 43003 44230 44644 46624 47077 TCL: Waters to push Down: 4426 4429 4444 4480 4576 4585 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5632 9876 9906 10113 10188 10350 10353 10383 10434 10455 10590 10596 10722 10818 11004 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 21346 22462 24979 25456 25849 26110 26497 27346 28240 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 36856 38086 38197 38677 39331 39715 39829 40126 43387 43858 44842 TCL: Reassign waters to push at step: 145700 PRESSURE: 396700 28.2019 21.8588 -274.191 24.1358 -173.674 -406.243 111.346 -137.383 294.345 GPRESSURE: 396700 25.8877 111.498 -283.693 -36.6863 -241.795 -482.722 74.1216 -161.217 424.466 PRESSAVG: 396700 194.498 167.931 -416.968 81.5705 -123.798 -31.521 -11.2216 137.068 -120.983 GPRESSAVG: 396700 194.638 173.499 -412.987 90.1586 -133.3 -41.9375 -9.27557 147.329 -113.719 ENERGY: 396700 2770.8903 11849.0706 6370.1191 252.2258 -122314.5894 1887.9046 740.4801 0.0000 30707.5234 -67736.3754 299.0253 -67523.8404 -67517.3860 299.0840 49.6242 69.5196 457471.1138 -16.7611 -17.4605 PRESSURE: 396750 -74.4827 -206.97 -119.032 -86.6321 -329.348 288.648 -253.58 373.192 167.987 GPRESSURE: 396750 -69.1659 -151.483 -7.74996 -224.409 -289.068 242.315 -328.397 358.536 225.028 PRESSAVG: 396750 22.5313 -42.9182 -181.582 69.8754 3.2097 -166.442 -40.3677 48.2458 -44.059 GPRESSAVG: 396750 27.1722 -43.8947 -193.976 70.1301 5.61841 -169.518 -46.5044 45.5518 -45.7157 ENERGY: 396750 2770.8768 12002.9267 6314.8018 237.5840 -121934.4555 1693.1854 709.4850 0.0000 30548.7836 -67656.8123 297.4795 -67443.0850 -67443.9856 298.5584 -78.6145 -44.4017 457304.0413 -6.1060 -4.3084 TCL: membrane dimensions at step 145800: {16.5807682267 -14.8666090109} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5422 5482 5533 5611 5740 5800 5827 5836 5905 5968 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14982 15120 15345 15633 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 20209 20398 20485 20539 20818 23800 25804 25921 26197 26512 27220 27397 28984 30834 30867 30921 30945 36642 36720 39217 40930 43003 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4426 4429 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 9876 9906 10113 10188 10350 10353 10383 10434 10455 10461 10596 10722 10818 10821 11082 14913 14994 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 19876 21346 22462 24979 25456 25849 26110 26497 27346 28240 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 36856 38197 39331 39715 39829 40060 40126 43387 43858 44842 TCL: Reassign waters to push at step: 145800 PRESSURE: 396800 -57.8251 -64.0111 77.6109 -173.905 329.006 91.5199 -132.631 -0.867173 -97.7648 GPRESSURE: 396800 119.403 -72.4126 193.52 -143.595 267.978 114.355 -32.2469 59.5378 -117.603 PRESSAVG: 396800 50.0606 -110.684 76.5926 -121.658 13.0941 -97.9844 -144.885 -80.2714 -23.6192 GPRESSAVG: 396800 51.1893 -102.737 97.3363 -124.161 9.71887 -89.3548 -149.459 -73.9099 -22.9298 ENERGY: 396800 2718.1905 11855.1896 6343.9672 256.7618 -122109.2838 1958.4268 738.5089 0.0000 30754.2358 -67484.0033 299.4801 -67272.2767 -67268.0816 298.6136 57.8055 89.9260 457881.0193 13.1785 12.6595 PRESSURE: 396850 493.307 -67.7368 -194.551 -272.187 483.036 298.805 -220.349 35.8527 172.546 GPRESSURE: 396850 445.003 16.2073 -203.465 -302.01 539.086 208.039 -204.095 227.57 246.817 PRESSAVG: 396850 -32.7134 119.477 -46.8601 -66.6229 31.3771 165.188 -221.321 -33.9691 33.1284 GPRESSAVG: 396850 -24.7031 117.963 -53.2607 -58.7595 28.7017 158.132 -224.235 -29.7912 30.8714 ENERGY: 396850 2753.4128 11970.8127 6316.7861 243.9874 -121799.2772 1728.1872 722.3791 0.0000 30637.9901 -67425.7219 298.3482 -67211.9432 -67215.9543 299.1354 382.9633 410.3021 458396.2306 10.5974 11.6233 TCL: membrane dimensions at step 145900: {16.566166972 -14.8825975998} TCL: Waters to push Up: 4435 4456 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5422 5482 5533 5611 5740 5800 5827 5836 5905 5968 6061 9858 9918 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14982 15120 15345 15633 15882 16029 16086 16110 16215 16221 18952 19126 19189 19300 19390 19636 19711 20209 20398 20485 20539 20545 20818 23800 25804 25921 26512 27397 28291 28984 30702 30834 30867 30921 30945 34717 36558 36642 36720 39217 40930 43003 44644 45778 46624 46627 47077 TCL: Waters to push Down: 4426 4429 4444 4480 4585 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 9876 9906 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10722 10818 10821 11004 11082 14913 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 21346 22462 24979 25456 25849 26110 26497 27346 28240 30876 30882 32765 34603 34726 34732 36588 36657 36723 36856 38086 38197 38677 39331 39643 39715 39829 43387 43858 44842 45253 TCL: Reassign waters to push at step: 145900 PRESSURE: 396900 150.814 -191.238 -425.765 -226.105 -95.0388 539.415 -273.512 67.1079 -51.3548 GPRESSURE: 396900 99.395 -155.412 -452.918 -219.56 -151.125 567.561 -226.135 -24.8694 127.961 PRESSAVG: 396900 109.433 68.6368 -114.682 -93.5493 115.104 452.422 -70.1025 64.2152 -19.9611 GPRESSAVG: 396900 95.947 68.9279 -122.817 -92.4236 120.299 457.395 -71.3349 54.5103 -22.3779 ENERGY: 396900 2737.2278 11896.8945 6332.1427 262.8329 -121809.7735 1884.3839 741.7123 0.0000 30548.7371 -67405.8423 297.4790 -67186.3810 -67210.4550 299.3312 1.4733 25.4101 458418.4668 68.1921 64.6228 PRESSURE: 396950 -144.407 -100.775 -312.551 0.303683 164.839 566.059 -40.3428 399.654 -235.247 GPRESSURE: 396950 85.0215 -75.461 -268.768 -20.6342 3.31476 475.246 23.0411 528.224 -191.125 PRESSAVG: 396950 -58.0962 4.37392 -387.47 25.1118 -112.033 274.123 -150.08 -36.0072 -98.5064 GPRESSAVG: 396950 -55.4758 -10.4778 -377.694 21.3917 -119.75 267.695 -146.466 -30.4377 -96.2441 ENERGY: 396950 2778.7655 12016.5167 6334.2369 231.2733 -122208.1644 1802.9116 734.4816 0.0000 30900.3519 -67409.6270 300.9030 -67194.7033 -67201.8564 298.9892 -71.6051 -34.2628 457944.5189 -89.5451 -90.4900 TCL: membrane dimensions at step 146000: {16.5711561861 -14.8916430127} TCL: Waters to push Up: 4435 4456 4594 4630 4834 4840 4900 4915 4999 5020 5179 5281 5284 5329 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9858 9882 9918 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16227 18952 18979 19126 19132 19189 19300 19390 19711 20209 20398 20485 20539 20545 20818 21124 23800 25804 25921 26512 27397 28291 28984 30702 30834 30867 30921 30945 32708 34717 36558 36720 39217 40930 43003 44644 45778 46624 47077 TCL: Waters to push Down: 4426 4429 4444 4480 4576 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 9876 9906 10113 10188 10350 10353 10383 10455 10461 10596 10698 10722 10818 11004 11082 14913 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19861 21346 22462 24979 25456 25849 26110 26368 26497 26746 27346 28240 30876 30882 34603 34726 34732 36588 36657 36723 36856 38086 38197 39331 39715 39829 40126 43387 43858 44842 TCL: Reassign waters to push at step: 146000 PRESSURE: 397000 -3.28183 -137.422 -344.507 17.9131 -186.721 287.718 44.7441 213.49 331.679 GPRESSURE: 397000 15.5934 -40.6781 -205.648 133.764 -119.827 344.441 30.3303 216.271 326.661 PRESSAVG: 397000 -42.4015 -152.173 -371.102 2.221 -38.642 218.786 -47.343 122.532 6.36215 GPRESSAVG: 397000 -31.0158 -140.468 -376.928 9.42415 -40.0193 222.478 -61.5984 106.776 -5.14574 TIMING: 397000 CPU: 4106.63, 0.0279662/step Wall: 4106.63, 0.0279662/step, 0.815681 hours remaining, 87990 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 397000 2810.3535 12023.0931 6300.0822 241.0563 -122246.2586 2033.3582 723.2046 0.0000 30713.0510 -67402.0596 299.0791 -67183.3491 -67197.8082 300.3058 47.2252 74.1424 457317.1614 -24.8938 -25.3936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 397000 WRITING COORDINATES TO DCD FILE AT STEP 397000 WRITING COORDINATES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 397050 -11.8968 271.472 271.684 299.082 107.185 -271.727 364.889 -409.472 337.701 GPRESSURE: 397050 -85.2022 197.598 385.423 261.367 250.406 -301.281 414.689 -267.25 356.513 PRESSAVG: 397050 -17.8845 73.0191 -52.3625 136.272 -21.8411 88.4376 166.169 -19.7464 134.144 GPRESSAVG: 397050 -34.0496 67.1722 -43.7406 145.967 -13.6004 83.2462 172.461 -10.8717 146.426 ENERGY: 397050 2696.6439 11851.3639 6307.2595 256.9960 -121806.8627 1756.4814 714.7250 0.0000 30799.4049 -67423.9881 299.9200 -67212.8408 -67197.3977 300.7672 144.3297 173.9056 457335.2369 31.4729 32.9253 TCL: membrane dimensions at step 146100: {16.5635843018 -14.9101380094} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4915 4999 5020 5179 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5968 9858 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15345 15633 15828 15870 15882 16029 16086 16110 16215 16227 18952 19126 19132 19300 19390 19711 20209 20398 20485 20539 20545 20818 21124 23800 25804 25921 26197 26512 27220 27397 28291 28984 30702 30834 30867 30921 30945 34717 36720 39217 40930 43003 44644 45778 46624 46627 47077 TCL: Waters to push Down: 4429 4444 4480 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5434 9876 9906 10113 10188 10350 10353 10383 10461 10590 10596 10698 10722 10818 10821 11082 14913 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19861 20764 21346 22462 24979 25456 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 34726 34732 34762 36588 36657 36856 38086 38197 39331 39715 39829 40126 43387 43858 44842 TCL: Reassign waters to push at step: 146100 PRESSURE: 397100 -60.0831 354.317 294.26 276.84 -54.8061 -80.9131 9.23018 -106.473 -352.452 GPRESSURE: 397100 34.764 435.059 271.916 211.145 -65.6752 2.98234 177.134 -123.445 -348.63 PRESSAVG: 397100 67.6151 53.6149 268.408 26.3372 -14.4281 75.3104 157.897 -21.9843 0.627825 GPRESSAVG: 397100 63.7677 62.1039 270.766 16.6776 -14.8935 78.4067 156.098 -20.7886 -1.69145 ENERGY: 397100 2765.7386 12058.8951 6360.4443 254.5199 -121975.1911 1749.4474 721.8876 0.0000 30705.5328 -67358.7254 299.0059 -67141.9030 -67152.0038 300.2577 -155.7806 -126.5139 457204.6673 17.9383 15.7276 PRESSURE: 397150 -94.4419 174.696 355.418 -21.4976 30.4325 237.477 139.271 206.175 497.573 GPRESSURE: 397150 -48.4493 -70.3359 466.556 60.9893 65.071 112.199 60.3858 267.799 493.582 PRESSAVG: 397150 41.5365 342.012 386.066 161.556 34.3708 5.44466 96.7907 -16.0492 -26.3581 GPRESSAVG: 397150 43.9814 331.319 381.372 171.82 34.5019 -8.3715 88.7252 -8.89508 -26.5378 ENERGY: 397150 2762.1948 12016.7557 6318.8389 243.2673 -121894.5953 1606.9424 713.6282 0.0000 30848.9963 -67383.9717 300.4029 -67169.5134 -67170.2274 299.9573 144.5211 170.0679 457136.1220 16.5164 17.3152 TCL: membrane dimensions at step 146200: {16.5503182851 -14.9663113384} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4915 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5968 9858 9882 9918 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 16029 16086 16110 16215 16227 18952 19126 19132 19189 19300 19390 19636 19711 20398 20485 20539 20545 20818 21124 23800 25804 25921 26197 26512 27220 27397 28291 28984 30702 30834 30867 30921 30945 36720 39217 40930 43003 44644 45778 46624 46627 47077 TCL: Waters to push Down: 4423 4429 4444 4480 4576 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4966 4996 5068 5158 5200 5221 5323 5347 5434 9876 9906 10113 10188 10350 10353 10383 10434 10461 10590 10596 10698 10722 10818 11082 14913 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19861 21346 22462 24979 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 32894 34726 34732 34762 36588 36657 36723 38086 38197 39331 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 146200 PRESSURE: 397200 229.697 -97.862 141.06 -248.52 -231.331 -318.912 195.527 -410.133 -257.065 GPRESSURE: 397200 167.229 -200.277 284.055 -257.417 -139.55 -178.271 141.02 -350.713 -182.075 PRESSAVG: 397200 8.17322 41.0883 222.998 -144.836 19.9883 -109.075 131.786 -150.451 115.6 GPRESSAVG: 397200 6.49623 51.0013 221.765 -152.487 25.8042 -88.472 146.575 -156.522 117.067 ENERGY: 397200 2762.0112 12049.2147 6360.8001 247.4255 -121996.3376 1740.1730 734.2914 0.0000 30729.8515 -67372.5701 299.2427 -67158.3232 -67159.9577 299.5628 -86.2332 -51.4656 457718.8202 47.9204 49.7893 PRESSURE: 397250 402.399 275.079 -199.17 238.631 49.9993 -162.712 109.344 -54.8652 270.915 GPRESSURE: 397250 430.95 178.579 -159.606 219.263 131.241 -224.916 111.399 -33.5623 259.411 PRESSAVG: 397250 -12.9894 -23.0293 78.744 -110.548 -0.050002 -84.1953 290.55 -43.7846 -41.3768 GPRESSAVG: 397250 -14.4469 -29.7239 82.528 -105.879 9.06343 -85.4506 289.247 -46.6432 -43.8491 ENERGY: 397250 2752.9907 12035.6448 6325.8517 254.6573 -122129.3574 1913.1851 710.1406 0.0000 30672.6083 -67464.2788 298.6853 -67249.0927 -67252.9586 299.6249 241.1043 273.8674 457905.0699 -18.1387 -16.4109 TCL: membrane dimensions at step 146300: {16.5339763455 -14.9867019361} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5968 6061 9882 9918 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16227 18952 19132 19189 19300 19390 19525 19636 19711 20398 20485 20539 20545 20818 23800 25804 25921 26197 26260 27397 28291 28984 30834 30867 30921 30945 36720 39217 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4426 4429 4444 4480 4576 4585 4651 4654 4681 4741 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10590 10596 10698 10722 10818 11004 11082 14913 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 20989 21346 22462 24979 25456 25849 26110 26497 26746 27346 28240 30882 32765 32894 34603 34726 34732 34762 36588 36657 36723 36856 38086 38197 38833 39331 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 146300 PRESSURE: 397300 23.7882 -264.054 -88.3775 -232.293 -485.86 -169.212 -72.4013 170.413 -662.735 GPRESSURE: 397300 146.468 -175.504 -6.66299 -211.131 -509.54 -82.6273 -16.2995 164.183 -675.329 PRESSAVG: 397300 -60.6105 6.61602 -211.875 -14.3542 -5.63973 -218.17 -50.1846 2.66911 39.8067 GPRESSAVG: 397300 -55.4416 10.6219 -214.885 -19.6251 -15.0392 -215.481 -50.86 6.37375 40.7537 ENERGY: 397300 2739.3580 12055.8868 6361.1014 239.3304 -121483.5346 1311.6951 723.1701 0.0000 30726.9804 -67326.0124 299.2147 -67110.4323 -67119.9486 299.3350 -374.9355 -346.1338 459134.1347 -8.8145 -9.9090 PRESSURE: 397350 -140.423 -54.1347 119.712 10.6164 54.302 72.0664 22.4113 206.891 -325.69 GPRESSURE: 397350 -183.314 -59.3144 392.247 16.4532 116.96 29.6341 -20.0953 123.958 -313.907 PRESSAVG: 397350 46.9348 24.9142 -20.7076 117.556 122.991 -106.153 -21.5176 148.361 -94.5415 GPRESSAVG: 397350 40.0902 21.6774 -9.5816 115.971 126.364 -111.751 -14.7819 126.367 -89.0531 ENERGY: 397350 2765.5910 11889.7150 6308.5212 238.1593 -121938.9859 1588.4247 739.1598 0.0000 30932.5419 -67476.8731 301.2165 -67262.6610 -67261.0605 300.4886 -137.2703 -126.7539 458477.1345 25.1281 25.8003 TCL: membrane dimensions at step 146400: {16.4952808022 -14.9856044077} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10062 10224 10245 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 16029 16086 16110 16215 18952 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 23800 25804 26197 27397 28291 28984 30702 30834 30867 30921 30945 32708 36720 39217 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4426 4432 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5434 9876 9906 9939 10113 10188 10350 10353 10383 10434 10455 10461 10590 10596 10698 10722 10818 11004 11082 14913 14919 14994 15066 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 21346 22462 24979 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 34726 34732 34762 36588 36657 36856 38086 38197 38677 38833 39331 39643 39715 39829 43387 43513 43858 44842 45319 45592 TCL: Reassign waters to push at step: 146400 PRESSURE: 397400 -613.861 161.549 463.664 31.6747 232.216 -339.793 122.336 -189.186 15.7941 GPRESSURE: 397400 -561.833 233.241 455.876 22.31 214.656 -297.669 147.546 -29.5484 22.1848 PRESSAVG: 397400 -13.6362 257.196 388.022 217.653 33.2431 -22.3526 167.507 87.1827 91.4816 GPRESSAVG: 397400 -12.5438 251.808 386.625 214.017 26.4113 -29.0344 168.203 101.322 96.4809 ENERGY: 397400 2714.1174 11979.3867 6316.1748 245.2858 -121865.4701 1566.1470 754.6891 0.0000 30816.6016 -67473.0677 300.0875 -67258.6798 -67259.7861 299.9768 -121.9503 -108.3306 459030.0718 37.0295 36.7828 PRESSURE: 397450 38.9645 -77.7814 247.094 -189.034 -92.8504 -59.9094 -36.2721 -5.54436 340.674 GPRESSURE: 397450 133.526 41.6385 265.435 7.40194 -138.394 7.76899 -93.3954 -50.9696 382.195 PRESSAVG: 397450 -50.9659 121.621 393.689 -39.7585 81.4742 -92.5478 56.1186 -7.12778 -67.0032 GPRESSAVG: 397450 -44.1797 128.713 391.068 -34.1626 75.9474 -85.0683 60.1741 -4.12654 -69.0029 ENERGY: 397450 2777.0511 12050.4993 6325.7104 267.0069 -122298.9800 1924.3828 727.6763 0.0000 30731.2508 -67495.4024 299.2563 -67277.2275 -67292.2646 300.0031 95.5961 125.7757 458366.1231 -12.1650 -12.4117 TCL: membrane dimensions at step 146500: {16.5088324075 -15.0100271675} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5482 5533 5611 5740 5800 5827 5836 5968 9882 9918 9990 10047 10050 10062 10140 10224 10245 10332 10386 10413 10479 10671 14871 14880 14925 14982 15120 15345 15633 15804 15882 16029 16086 16110 16215 18952 18979 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 23452 23800 25804 26197 26260 27220 27397 28291 28984 30834 30867 30921 30945 36642 36720 40930 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 5434 9876 9906 9939 10113 10122 10188 10350 10353 10383 10434 10461 10590 10596 10698 10722 10818 10821 11082 14913 14919 14994 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19789 19813 19861 21346 22462 24979 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 34726 34732 34762 36588 36657 36723 36856 37708 38086 38197 39331 39715 39829 43387 43858 44842 45253 TCL: Reassign waters to push at step: 146500 PRESSURE: 397500 -2.40266 -120.155 36.2613 -208.728 -523.233 29.7064 -26.0753 57.4623 -127.473 GPRESSURE: 397500 -35.9608 27.3892 18.9913 -90.4301 -445.979 19.2037 -81.3718 -66.898 -98.9181 PRESSAVG: 397500 14.1323 -133.405 137.285 -195.71 66.4247 -201.583 -1.39006 -207.556 -32.915 GPRESSAVG: 397500 15.6516 -130.985 141.726 -202.247 73.5604 -207.647 -4.27602 -224.359 -36.8225 TIMING: 397500 CPU: 4120.68, 0.0280986/step Wall: 4120.68, 0.0280986/step, 0.815641 hours remaining, 87949 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 397500 2748.3235 11902.6267 6337.5721 246.5101 -121983.2233 1671.2077 709.6864 0.0000 30794.4019 -67572.8947 299.8713 -67361.2756 -67350.6935 300.0006 -217.7027 -193.6193 459232.3923 15.8806 17.4632 PRESSURE: 397550 32.6547 75.3788 -476.749 216.329 138.105 3.4604 -239.274 202.032 41.7049 GPRESSURE: 397550 -17.2317 169.837 -490.358 316.26 147.217 -0.183154 -288.048 317.729 101.155 PRESSAVG: 397550 25.9499 -90.6434 -183.231 -72.1878 -44.948 -102.27 -35.5866 -52.1834 22.8831 GPRESSAVG: 397550 17.7784 -89.3656 -194.565 -68.8486 -41.5604 -113.279 -33.993 -26.4723 30.6994 ENERGY: 397550 2732.2617 11956.5103 6317.2761 254.5508 -121912.8407 1757.8025 774.3377 0.0000 30625.0690 -67495.0326 298.2223 -67280.9744 -67282.4006 298.7993 70.8216 77.0470 458263.4767 1.2950 2.3058 TCL: membrane dimensions at step 146600: {16.5257582929 -15.0783535447} TCL: Waters to push Up: 4435 4456 4594 4630 4792 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5968 6061 9852 9882 9918 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10671 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19432 19711 20398 20485 20539 20818 23452 23800 25804 25921 26197 27397 28291 28984 30834 30867 30921 30945 36642 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4702 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5404 9876 9906 10113 10122 10188 10350 10353 10383 10461 10590 10596 10617 10698 10722 10818 10821 11082 14913 14919 14994 15066 15093 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19861 20989 21346 22462 24403 24979 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 36856 37693 37708 38086 38197 38677 38833 39331 39715 39829 40126 43387 43513 43858 44842 45253 45319 TCL: Reassign waters to push at step: 146600 PRESSURE: 397600 306.301 -332.451 -412.679 175.202 -179.321 -113.27 -311.043 -94.0855 -291.52 GPRESSURE: 397600 348.225 -328.431 -265.139 210.207 -227.978 -88.9273 -218.032 -200.653 -232.275 PRESSAVG: 397600 5.24985 9.30215 -278.12 382.395 98.0948 49.6273 -19.7226 124.302 36.4557 GPRESSAVG: 397600 5.78232 5.2483 -268.897 380.442 99.5576 54.078 -24.2537 108.126 30.252 ENERGY: 397600 2776.0822 11993.0337 6329.4367 251.3527 -122170.9212 1883.5613 729.7913 0.0000 30675.4359 -67532.2274 298.7128 -67319.9583 -67314.6827 299.6246 -54.8465 -37.3426 457655.1210 46.6001 45.1973 PRESSURE: 397650 95.8093 -79.5227 136.529 139.187 207.409 237.665 -60.6177 86.4558 345.994 GPRESSURE: 397650 168.41 13.0475 -98.7654 155.049 111.526 169.167 -73.452 124.995 411.568 PRESSAVG: 397650 20.4793 -54.772 88.3138 280.682 16.0559 256.498 -45.5979 140.736 -13.6633 GPRESSAVG: 397650 22.0113 -36.4302 73.2983 285.746 5.479 252.755 -43.2215 145.42 -9.29545 ENERGY: 397650 2728.1761 11948.4490 6306.9279 259.7744 -121843.2478 1723.4611 722.0290 0.0000 30669.2502 -67485.1801 298.6526 -67270.4332 -67273.9675 299.0839 216.4041 230.5013 458250.4535 7.6240 6.0650 TCL: membrane dimensions at step 146700: {16.5299033212 -15.0647926301} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5968 9882 9918 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16227 18952 19126 19132 19189 19300 19390 19432 19711 20398 20485 20539 20545 20818 23452 23800 25804 25921 26197 27397 28291 28984 30834 30867 30921 30945 34717 36642 36720 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4702 4777 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5434 9876 9906 10113 10188 10350 10353 10383 10461 10596 10698 10818 10821 11082 14913 14919 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19861 21346 22462 24403 24928 24979 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 36856 37693 38086 38197 38833 39331 39715 39829 40126 43387 43513 43858 44842 45253 45319 TCL: Reassign waters to push at step: 146700 PRESSURE: 397700 581.009 487.252 217.76 177.351 52.7135 -220.539 320.152 -296.599 -82.1154 GPRESSURE: 397700 416.1 365.745 137.703 -8.43227 194.899 -113.387 218.428 -211.54 -16.8714 PRESSAVG: 397700 5.40812 156.979 31.3536 140.452 -30.4044 88.168 -24.8442 -51.4221 20.1783 GPRESSAVG: 397700 6.41844 152.334 40.6249 131.181 -26.1373 89.8514 -30.5703 -59.2051 14.3848 ENERGY: 397700 2717.9064 12113.9603 6270.5255 271.3955 -122103.6425 1774.7040 763.0499 0.0000 30864.0503 -67328.0506 300.5495 -67116.4192 -67107.6335 299.9038 183.8690 198.0427 457910.8239 -1.6060 -1.7780 PRESSURE: 397750 -136.261 96.1871 -169.638 -405.002 109.03 184.499 -69.9425 57.9783 -264.059 GPRESSURE: 397750 25.5976 23.0073 -159.473 -394.751 66.966 286.471 -57.1996 -5.3103 -355.988 PRESSAVG: 397750 39.6625 335.014 -111.021 -82.4317 -4.8276 -45.9568 20.529 -77.6937 9.70461 GPRESSAVG: 397750 39.8695 321.254 -117 -83.7262 -9.79615 -46.4077 27.5749 -71.6722 6.87593 ENERGY: 397750 2795.0603 11978.4555 6343.8475 254.4276 -122004.4993 1848.2153 709.4877 0.0000 30849.0070 -67225.9985 300.4030 -67008.4579 -67018.1467 301.2361 -97.0968 -87.8080 458549.0562 14.8465 12.3164 TCL: membrane dimensions at step 146800: {16.5471601328 -15.0349575872} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9858 9882 9918 9990 10047 10050 10062 10140 10224 10245 10332 10413 10479 10575 10671 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 15990 16029 16086 16110 16215 16227 18952 19126 19132 19189 19300 19390 19711 20209 20398 20485 20539 20545 20818 23800 25804 25921 26197 27397 28291 28984 30867 30921 30945 34717 36558 36642 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4702 4777 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5404 5434 9876 9906 9939 10113 10350 10353 10383 10434 10461 10590 10596 10698 10818 10821 11082 14913 14919 14994 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19861 21346 22462 24928 24979 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 34603 34726 34732 34762 36588 36657 36856 37693 38086 38197 38677 38833 39331 39715 39829 40126 43387 43858 44842 TCL: Reassign waters to push at step: 146800 PRESSURE: 397800 -64.6992 -62.1686 177.217 -217.627 -286.726 416.283 148.8 179.013 -68.5026 GPRESSURE: 397800 -12.1186 142.116 157.707 -202.506 -259.066 353.31 217.867 -71.6659 -70.3197 PRESSAVG: 397800 44.505 80.98 104.581 -266.023 29.4075 141.056 140.77 -69.8201 32.6412 GPRESSAVG: 397800 44.9345 90.4316 109.448 -258.37 28.055 139.557 128.482 -72.8888 35.7384 ENERGY: 397800 2804.0008 11973.9139 6325.0787 248.2496 -121991.2613 1735.7699 720.3013 0.0000 30868.1231 -67315.8239 300.5892 -67099.7278 -67098.8172 300.6273 -139.9759 -113.8348 458343.1169 35.5179 36.2426 PRESSURE: 397850 -400.951 31.3428 454.502 246.906 -274.462 541.304 411.608 269.65 -294.716 GPRESSURE: 397850 -441.659 12.6501 420.486 98.1766 -204.563 467.179 410.128 168.412 -222.611 PRESSAVG: 397850 38.9472 82.3875 307.955 98.3417 -105.698 219.433 252.414 11.744 29.8391 GPRESSAVG: 397850 36.6468 88.7588 297.369 87.9309 -100.102 220.142 257.436 -4.58034 36.5544 ENERGY: 397850 2754.5528 12111.2658 6364.2348 269.4808 -121847.5217 1566.5992 742.2137 0.0000 30819.4994 -67219.6752 300.1157 -67000.8895 -67011.1948 300.6503 -323.3763 -289.6112 458965.0117 -12.3039 -8.9670 TCL: membrane dimensions at step 146900: {16.4712573947 -15.0486307681} TCL: Waters to push Up: 4435 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9882 9918 9987 9990 10047 10050 10062 10224 10245 10332 10413 10479 10575 10671 11181 14871 14880 14925 14982 15120 15345 15633 15804 15828 15882 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 22450 23452 23800 25804 25921 27220 27397 28291 28984 30834 30867 30921 30945 34717 36558 36642 36720 39217 40930 43003 43939 44644 45778 46624 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4651 4654 4681 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5434 9876 9906 9939 10113 10188 10350 10353 10383 10461 10590 10596 10698 10722 10818 10821 11082 14913 14919 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19477 19558 19678 19744 19771 19813 19861 20659 21346 22462 24928 24979 25456 25849 26110 26368 26497 26746 27346 28240 28519 30876 30882 32894 34603 34726 34732 34762 36588 36657 36856 37708 38086 38197 38677 38833 39331 39715 39829 40126 43387 43858 44842 45253 45592 TCL: Reassign waters to push at step: 146900 PRESSURE: 397900 -523.75 -460.204 -149.88 -102.827 -96.9913 224.582 0.34604 -137.684 201.075 GPRESSURE: 397900 -369.149 -521.455 -96.8569 -77.6118 -229.483 207.229 176.598 -135.151 248.178 PRESSAVG: 397900 -63.626 -182.12 185.103 189.595 -57.8191 255.123 255.529 -108.399 112.382 GPRESSAVG: 397900 -57.4114 -177.868 197.949 203.149 -64.1869 248.559 247.765 -96.2894 108.871 ENERGY: 397900 2861.0254 12116.6144 6363.9681 267.8976 -122180.8835 1793.9565 724.9194 0.0000 30925.7887 -67126.7135 301.1507 -66907.8418 -66915.5228 300.7988 -139.8887 -116.8180 458469.4647 -3.0209 -4.2423 PRESSURE: 397950 72.2099 -98.8658 217.498 48.4443 138.057 259.351 472.119 142.288 679.548 GPRESSURE: 397950 -105.324 -60.0033 173.753 -3.55924 310.223 178.777 463.052 239.025 724.408 PRESSAVG: 397950 -38.1942 -233.005 -70.9706 -11.4731 -19.7616 296.255 127.853 45.6096 1.5047 GPRESSAVG: 397950 -38.4945 -242.334 -72.4199 -19.944 -19.9356 296.743 130.461 46.0606 1.4052 ENERGY: 397950 2811.7104 11986.5940 6366.1432 252.9377 -122102.1198 1828.0865 729.2663 0.0000 31035.1652 -67092.2166 302.2158 -66880.2621 -66860.6690 301.2273 296.6047 309.7691 457731.3386 -18.8171 -19.0083 TCL: membrane dimensions at step 147000: {16.4458954801 -14.9830082953} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 14871 14880 14925 14982 15120 15345 15633 15828 15882 15990 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 22450 23800 25804 26197 27220 27397 28291 28984 30867 30921 30945 34717 36642 36720 40930 43003 44644 45778 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4702 4777 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5434 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10722 10818 10821 11004 11082 14913 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 21346 22462 24928 24979 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 36856 37708 38086 38197 38677 38833 39331 39643 39715 39829 40126 43387 43858 44842 TCL: Reassign waters to push at step: 147000 PRESSURE: 398000 40.7071 -161.071 124.574 -369.3 -431.939 -130.249 168.752 3.56557 -202.716 GPRESSURE: 398000 -51.7021 -173.065 75.9739 -327.671 -319.788 6.25988 117.5 1.56666 -85.2721 PRESSAVG: 398000 -21.4769 -42.6209 -115.472 -127.39 -4.40671 16.2795 30.2486 41.6424 37.8253 GPRESSAVG: 398000 -22.8889 -48.4562 -116.463 -123.083 -0.904798 22.4064 17.3277 38.8241 36.2788 TIMING: 398000 CPU: 4134.65, 0.0279516/step Wall: 4134.65, 0.0279516/step, 0.80749 hours remaining, 87998 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 398000 2754.2276 12153.7743 6368.2490 256.4494 -122083.2671 1749.8215 738.6300 0.0000 30985.6719 -67076.4433 301.7338 -66854.5873 -66872.7291 301.5152 -197.9824 -152.2540 457541.2820 3.9806 4.1617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 398000 WRITING COORDINATES TO DCD FILE AT STEP 398000 WRITING COORDINATES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 398050 178.17 11.493 200.485 -157.505 592.099 -258.318 282.528 -12.731 805.686 GPRESSURE: 398050 218.894 -50.1787 324.862 -126.09 603.05 -360.455 234.551 152.818 822.734 PRESSAVG: 398050 84.4174 46.3722 106.422 -118.084 40.074 -163.745 227.201 79.9328 -68.2102 GPRESSAVG: 398050 88.4748 59.7236 101.158 -120.793 34.6176 -150.911 234.696 85.0335 -70.1354 ENERGY: 398050 2844.5596 12035.4476 6285.5899 270.9499 -122036.0781 1954.3552 684.7607 0.0000 30985.2654 -66975.1498 301.7299 -66763.5586 -66746.1780 301.6813 525.3183 548.2259 457343.4859 18.7604 17.6523 TCL: membrane dimensions at step 147100: {16.45554455 -14.9998251339} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 5968 6031 9852 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10332 10413 10479 10575 10671 14871 14880 14925 14982 15120 15345 15633 15828 15882 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19636 19711 20398 20485 20545 20818 23800 25804 25921 26197 27220 27397 28291 28984 30834 30867 30921 30945 34717 36642 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4777 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5434 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10596 10698 10722 10818 10821 11004 11082 14913 14919 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 20659 21346 22462 24403 24928 24979 25456 25849 26110 26368 26497 26746 27346 28240 30876 30882 34603 34726 34732 34762 36588 36657 36723 36856 37708 38086 38197 38677 39331 39715 39829 40126 43387 43858 44842 45592 TCL: Reassign waters to push at step: 147100 PRESSURE: 398100 -355.92 144.393 -163.048 -43.6905 -264.537 -163.382 56.0835 -195.475 -228.841 GPRESSURE: 398100 -424.997 39.1114 -98.7552 84.1851 -147.177 -109.36 24.822 -140.513 -210.183 PRESSAVG: 398100 -80.5469 201.366 -44.1141 -47.6542 79.7732 -161.923 39.8261 -16.2436 -31.3463 GPRESSAVG: 398100 -88.899 194.585 -43.3267 -44.7671 78.5401 -170.14 33.0481 -15.696 -28.4896 ENERGY: 398100 2851.5203 12084.3012 6330.2553 245.9143 -122137.6200 1826.2259 718.2761 0.0000 31067.2217 -67013.9053 302.5280 -66796.2178 -66801.7011 302.4654 -283.0996 -260.7858 458289.5268 -10.7067 -12.9495 PRESSURE: 398150 695.906 246.665 -52.6077 319.914 326.138 -17.6379 237.197 -332.836 -226.498 GPRESSURE: 398150 738.173 149.743 -180.78 294.965 291.757 178.215 267.989 -359.75 -120.885 PRESSAVG: 398150 50.8574 68.9121 -72.8879 69.2646 22.085 262.914 206.47 28.4478 -19.9551 GPRESSAVG: 398150 49.2877 69.0231 -81.7445 59.6311 21.465 270.308 218.698 33.5493 -17.7867 ENERGY: 398150 2732.0356 12092.4441 6367.4294 241.4204 -121871.6759 1798.0587 720.9638 0.0000 30885.5191 -67033.8048 300.7586 -66818.9807 -66812.8619 302.0984 265.1821 303.0149 457854.6379 17.6624 17.6553 TCL: membrane dimensions at step 147200: {16.416035593 -14.978446733} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 6031 6061 9852 9882 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 14871 14880 14925 14982 15120 15345 15633 15828 15882 15990 16029 16086 16110 16215 18952 19126 19132 19300 19390 19711 20398 20485 20539 20545 20818 21124 22450 23452 23800 25804 25921 26197 27220 27397 28291 28984 30834 30867 30921 30945 32708 34717 36558 36642 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4777 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5434 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15552 15615 15711 15825 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19813 20659 21346 22462 24928 24979 25456 25849 26110 26497 27346 28240 30876 30882 34603 34726 34732 34762 36588 36657 36723 36856 38086 38197 39331 39715 39829 40126 43387 43858 44842 44932 45319 TCL: Reassign waters to push at step: 147200 PRESSURE: 398200 -722.911 141.219 31.0553 341.313 167.032 528.078 -87.5432 362.473 -279.148 GPRESSURE: 398200 -485.369 118.324 11.4832 338.283 135.598 342.438 -58.7989 221.208 -334.756 PRESSAVG: 398200 -145.907 -51.2769 -144.599 115.904 32.5603 232.43 -99.2142 -21.0216 -48.9301 GPRESSAVG: 398200 -141.498 -62.8905 -137.064 125.764 20.8117 234.959 -104.803 -23.1151 -42.2189 ENERGY: 398200 2829.7549 11989.6767 6295.0759 266.2869 -121986.7834 1707.1400 732.7807 0.0000 31034.7969 -67131.2714 302.2122 -66915.5383 -66915.6114 301.5399 -278.3423 -228.1758 458436.0956 -54.0924 -54.3016 PRESSURE: 398250 235.13 -149.099 225.462 -204.719 -335.669 -363.257 27.4295 -188.931 -253.397 GPRESSURE: 398250 234.843 -221.948 231.718 -290.731 -286.298 -417.654 -68.9083 24.514 -188.326 PRESSAVG: 398250 -62.3079 -68.495 -1.86987 39.285 -93.0778 -24.7525 -166.381 -31.7617 94.6458 GPRESSAVG: 398250 -65.0388 -64.3411 -0.758369 36.5223 -93.3857 -28.2891 -164.721 -36.5002 93.8067 ENERGY: 398250 2830.3031 12062.2000 6321.8375 254.4791 -122180.9661 1784.6692 713.4678 0.0000 31044.5580 -67169.4515 302.3073 -66955.6726 -66946.9667 301.4363 -117.9785 -79.9273 458317.3895 -20.2466 -21.5393 TCL: membrane dimensions at step 147300: {16.3750442046 -14.9598117298} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 5086 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 6061 9852 9882 9918 9990 10047 10050 10062 10224 10242 10245 10275 10332 10413 10479 10575 10671 11181 14871 14880 14925 15120 15345 15633 15828 15882 15990 16029 16086 16110 16215 18952 19126 19132 19300 19390 19636 19711 20398 20485 20539 20545 20818 21124 22450 23800 25804 25921 26197 27220 27397 28291 28984 30867 30921 30945 34717 36558 36642 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4741 4777 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5434 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10596 10698 10722 10818 10821 11082 14913 14919 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 21346 22462 24928 24979 25456 25849 26110 26368 26497 27346 28240 30876 30882 34603 34726 34732 36588 36657 36723 36856 37708 38086 38197 39331 39715 39829 43387 43858 44842 44932 45253 TCL: Reassign waters to push at step: 147300 PRESSURE: 398300 6.63068 355.442 77.9509 -179.198 -371.097 -47.9904 -29.2674 414.933 -308.036 GPRESSURE: 398300 -9.02239 217.239 210.505 -158.619 -344.211 -154.833 -116.612 460.956 -233.162 PRESSAVG: 398300 70.4289 211.133 -1.99148 -121.068 -7.70816 -172.781 -130.482 208.214 -18.0979 GPRESSAVG: 398300 69.0582 205.309 -1.52831 -124.379 0.301636 -175.442 -137.644 221.776 -20.141 ENERGY: 398300 2841.8103 12000.0243 6298.0669 270.0331 -122170.8361 1910.1232 720.2414 0.0000 30987.7455 -67142.7915 301.7540 -66924.6042 -66930.8075 301.4418 -224.1673 -195.4652 457962.9591 14.8742 16.4063 PRESSURE: 398350 -109.063 535.893 32.0662 80.931 35.181 -10.9938 44.1484 -34.2017 -37.5912 GPRESSURE: 398350 -94.9265 524.599 -69.5244 132.748 184.239 -46.2393 133.429 61.9388 -120.246 PRESSAVG: 398350 -91.5289 324.288 60.6224 -213.839 38.6715 -124.694 28.3678 154.787 -66.2992 GPRESSAVG: 398350 -96.2379 331.411 52.708 -219.728 41.2626 -121.194 30.7807 131.328 -62.8798 ENERGY: 398350 2734.3109 12053.0331 6311.2323 242.2625 -122112.8056 1858.6270 738.7082 0.0000 30832.7876 -67341.8440 300.2451 -67125.8400 -67121.1891 300.4281 -37.1577 -10.3112 457765.3792 -39.7188 -39.2850 TCL: membrane dimensions at step 147400: {16.3858317587 -14.9877634168} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 5020 5086 5281 5284 5329 5422 5482 5533 5611 5740 5800 5827 5836 5905 5968 6061 9858 9882 9918 9990 10047 10062 10140 10224 10242 10245 10275 10332 10413 10479 10575 10671 11181 14871 14880 14925 14982 15345 15633 15828 15882 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19636 19711 20398 20485 20539 20545 20818 22450 23452 23800 25804 25921 26197 27220 27397 28291 28984 30702 30834 30867 30921 30945 34717 36642 36720 40930 43003 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4741 4777 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5434 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10590 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 15876 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19876 20989 21346 22462 23392 24928 24979 25456 25849 26110 26368 26746 27346 28240 30876 30882 34603 34726 34732 34762 36588 36657 36723 36856 37708 38086 38197 38833 39331 39715 39829 43387 43858 44842 44932 TCL: Reassign waters to push at step: 147400 PRESSURE: 398400 334.512 -5.72489 -59.1428 -110.579 -154.245 54.2603 -121.591 -362.599 -316.284 GPRESSURE: 398400 310.942 69.5704 -42.6487 -137.492 -140.69 102.864 -344.315 -289.817 -210.728 PRESSAVG: 398400 -7.13442 294.802 -44.6773 18.8854 57.7188 9.97711 -117.841 -311.263 25.5222 GPRESSAVG: 398400 -2.85435 295.826 -42.9148 28.4909 60.3713 12.0002 -114.862 -306.634 19.5724 ENERGY: 398400 2763.7376 12034.6859 6367.3229 257.7497 -122000.4333 1721.8277 721.8127 0.0000 30777.5507 -67355.7462 299.7072 -67138.4626 -67144.6904 299.9808 -45.3393 -13.4919 458172.1383 25.3689 25.6965 PRESSURE: 398450 -659.235 -256.075 341.529 -96.2729 101.967 240.62 148.216 -87.0418 -304.056 GPRESSURE: 398450 -631.662 -312.588 321.704 -145.019 161.151 329.045 83.6837 -216.102 -275.131 PRESSAVG: 398450 -52.8194 -159.52 30.2342 -72.7925 -72.7705 240.191 -80.3469 -113.638 31.8829 GPRESSAVG: 398450 -50.2312 -167.868 35.874 -72.2655 -79.9128 236.227 -81.6689 -114.422 34.9988 ENERGY: 398450 2805.8232 12035.9292 6356.0052 252.3264 -122134.2441 1699.2082 743.6873 0.0000 30952.6466 -67288.6179 301.4122 -67071.8074 -67075.9994 300.5891 -287.1080 -248.5476 457638.2353 -31.2357 -31.7151 TCL: membrane dimensions at step 147500: {16.362126908 -14.9568620888} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 5020 5086 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 6061 9852 9858 9882 9918 9942 9990 10047 10050 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 11181 14871 14880 14925 14982 15345 15633 15828 15882 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19636 19711 20071 20398 20485 20539 20545 20818 21124 22450 23800 25804 25921 26197 26260 27397 28984 30702 30834 30867 30921 30945 34717 36558 36642 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4741 4777 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5434 9876 9906 9939 10113 10122 10188 10350 10353 10383 10434 10461 10590 10596 10698 10722 10818 10821 11082 14913 14919 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19357 19411 19558 19678 19744 19771 19813 19876 21346 22462 23392 24928 24979 25456 25849 26110 26368 26497 26746 27346 28240 30876 30882 34603 34726 34732 34762 36588 36657 36723 36856 37708 38086 38197 38677 39331 39715 39829 43387 43858 44932 TCL: Reassign waters to push at step: 147500 PRESSURE: 398500 31.7087 -191.167 -12.2454 -80.3151 -248.803 412.444 -245.02 115.381 223.79 GPRESSURE: 398500 -28.1944 81.218 -57.0279 -75.2943 -138.7 385.908 -271.162 161.165 228.796 PRESSAVG: 398500 30.68 -69.7029 223.592 74.087 7.18335 116.933 -58.5915 -173.443 -11.3232 GPRESSAVG: 398500 35.4521 -71.6555 222.742 70.0456 3.38193 130.142 -54.4372 -172.302 -11.3649 TIMING: 398500 CPU: 4148.71, 0.0281055/step Wall: 4148.71, 0.0281055/step, 0.808034 hours remaining, 87874 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 398500 2806.0438 12049.5474 6329.2340 258.2219 -121931.6535 1630.2715 751.7721 0.0000 30858.6463 -67247.9165 300.4969 -67030.5266 -67036.8610 300.6509 2.2320 20.6338 457624.8028 8.8467 9.1563 PRESSURE: 398550 -165.35 -104.878 -223.792 -18.5401 351.651 16.1308 -232.648 122.544 -406.008 GPRESSURE: 398550 -44.6048 34.7297 -261.858 112.354 323.846 14.7527 -449.831 184.231 -446.563 PRESSAVG: 398550 -17.8972 -79.4035 -115.708 49.4952 -185.246 101.387 -180.131 -24.9405 86.424 GPRESSAVG: 398550 -14.0359 -60.7415 -112.606 37.8389 -186.14 98.124 -181.886 -24.7428 86.8519 ENERGY: 398550 2760.1364 11929.1293 6290.8073 241.6375 -121916.5526 1773.3625 731.3750 0.0000 30871.8453 -67318.2592 300.6254 -67105.3068 -67095.9923 300.6050 -73.2354 -55.7741 457817.2436 -38.9064 -37.7748 TCL: membrane dimensions at step 147600: {16.3095145526 -14.9437664817} TCL: Waters to push Up: 4594 4630 4834 4840 4900 5281 5284 5329 5422 5482 5533 5611 5740 5800 5827 5836 6061 9852 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10671 11181 14871 14880 14925 14982 15345 15633 15870 15882 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19636 19711 20071 20398 20485 20539 20545 20818 21124 22450 23800 25804 26197 27397 28984 30702 30834 30867 30921 30945 34717 36720 40930 43003 43939 44644 45778 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4777 4855 4948 4966 4996 5068 5182 5200 5221 5323 5347 5434 9876 9906 9939 10113 10122 10188 10350 10353 10383 10434 10461 10698 10722 10818 10821 11082 14913 14919 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19357 19411 19558 19678 19744 19771 19813 21346 22462 23392 24928 24979 25456 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 36856 37708 38086 38197 39331 39643 39715 39829 43387 43858 44932 45253 45592 TCL: Reassign waters to push at step: 147600 PRESSURE: 398600 -29.8345 -113.556 -18.4168 -152.609 -98.0827 -18.339 -113.77 509.379 350.618 GPRESSURE: 398600 -189.171 -210.495 -6.44005 -319.916 57.487 -148.752 -122.837 452.811 404.126 PRESSAVG: 398600 -0.519083 -40.7324 -124.328 -47.5118 53.1836 -107.257 -172.229 229.525 38.2873 GPRESSAVG: 398600 -14.6955 -59.8912 -123.281 -39.029 62.1215 -108.349 -166.783 230.621 42.3537 ENERGY: 398600 2733.5930 12079.6160 6315.5459 234.4004 -122055.9396 1896.4205 739.4032 0.0000 30784.1787 -67272.7819 299.7717 -67055.4551 -67063.1808 300.6109 74.2335 90.8140 457407.1751 30.3173 29.9265 PRESSURE: 398650 -353.154 333.801 12.2483 165.222 -491.244 -213.711 99.9289 295.207 54.472 GPRESSURE: 398650 -333.074 302.975 91.6824 -61.998 -462.156 -83.9438 80.4138 291.07 70.9188 PRESSAVG: 398650 -132.844 -26.2234 25.853 -147.208 5.85357 -198.479 -0.556979 329.61 44.9171 GPRESSAVG: 398650 -136.491 -30.4174 12.1954 -151.326 5.61646 -202.294 -9.77601 326.356 43.7044 ENERGY: 398650 2783.5997 11997.1666 6300.7064 247.3693 -121842.6842 1636.0570 720.7931 0.0000 30935.6478 -67221.3442 301.2467 -67001.4269 -67015.5157 301.0391 -263.3084 -241.4373 457682.6313 -27.3577 -29.0568 TCL: membrane dimensions at step 147700: {16.4027272929 -14.9850794306} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 6061 9852 9858 9882 9918 9942 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14880 14925 14982 15345 15633 15828 15870 15882 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19636 19711 20071 20398 20485 20539 20545 20818 21124 22450 23800 25804 25921 26197 27397 28984 30834 30867 30921 30945 36720 40930 43003 43939 44644 45778 46624 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4738 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5434 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10722 10818 10821 11082 14913 14919 14955 14994 15066 15150 15357 15396 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19876 21346 22462 23392 24928 24979 25456 25849 26110 26368 26497 26746 27346 28240 30876 30882 30897 32765 34603 34726 34732 34762 36588 36657 36856 37708 38086 38197 38833 39331 39643 39715 39829 43387 43858 44932 45253 45592 TCL: Reassign waters to push at step: 147700 PRESSURE: 398700 -300.653 157.986 214.954 -109.71 -5.3736 -10.7337 218.242 189.956 335.682 GPRESSURE: 398700 -183.025 224.352 238.521 120.209 -18.1895 -49.8294 170.396 77.0302 335.158 PRESSAVG: 398700 -28.7715 70.8861 163.253 -130.98 6.0879 22.5391 277.625 384.944 19.2272 GPRESSAVG: 398700 -19.841 83.3036 174.496 -129.289 -1.41313 32.3997 280.859 375.709 14.9404 ENERGY: 398700 2771.0979 11953.3536 6280.7578 246.0611 -121933.0220 1872.9053 767.7404 0.0000 30736.8537 -67304.2522 299.3109 -67089.2232 -67082.7119 300.7287 9.8850 44.6480 457772.7167 -1.1522 -2.1046 PRESSURE: 398750 45.2605 394.521 415.803 185 10.7121 -298.13 157.913 -479.702 -3.31541 GPRESSURE: 398750 18.3477 281.99 275.963 196.823 46.6587 -122.566 79.0689 -485.658 84.0183 PRESSAVG: 398750 -97.5855 115.837 254.262 -130.842 95.6301 1.97092 95.8328 -15.5116 66.1095 GPRESSAVG: 398750 -94.5434 109.701 249.301 -141.86 97.7851 -0.262722 90.1969 -25.3922 69.0893 ENERGY: 398750 2757.0007 12103.6903 6323.9428 263.6448 -122136.6114 1717.2115 760.8568 0.0000 30808.3113 -67401.9531 300.0067 -67183.3322 -67191.2612 299.5948 17.5524 49.6749 457167.5799 21.3847 24.1103 TCL: membrane dimensions at step 147800: {16.3918088268 -15.0254485429} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 6061 9852 9858 9882 9918 9990 10047 10050 10062 10200 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15345 15633 15870 15882 15990 16029 16086 16110 16215 18952 19126 19132 19300 19390 19636 19711 20071 20398 20485 20539 20545 20818 21124 22450 23800 25804 27397 28291 28984 30834 30867 30921 30945 34717 36720 40930 43003 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5434 9876 9906 9939 10113 10122 10188 10350 10353 10383 10434 10461 10590 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19876 21346 22462 24928 24979 25456 25849 26110 26368 26497 26746 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 36856 37693 37708 38086 38197 39331 39643 39715 39829 43387 43513 43858 44932 45592 TCL: Reassign waters to push at step: 147800 PRESSURE: 398800 -274.256 7.80073 -22.8213 77.5768 -749.792 151.515 -189.22 -13.3968 -264.751 GPRESSURE: 398800 -296.345 23.2043 -42.6951 19.7674 -661.13 195.47 -176.649 -137.415 -219.766 PRESSAVG: 398800 24.4052 66.223 1.60199 4.32859 17.395 136.339 -209.604 -44.8161 79.8076 GPRESSAVG: 398800 20.5348 50.9744 10.2494 9.35866 16.7656 133.935 -201.446 -27.0739 87.9269 ENERGY: 398800 2798.5251 11955.3771 6293.4131 239.9247 -121967.1595 1620.2353 751.1088 0.0000 30953.5760 -67354.9994 301.4213 -67139.6962 -67138.2911 300.6638 -429.5992 -392.4138 457363.0101 40.5359 41.7424 PRESSURE: 398850 0.897428 -114.365 47.122 261.345 40.4466 -314.725 44.6906 -649.84 19.5896 GPRESSURE: 398850 -89.2094 -12.5247 -92.5325 254.788 25.9559 -194.542 136.466 -653.773 150.465 PRESSAVG: 398850 -49.9636 -120.861 -43.2713 72.7676 -10.1583 83.5318 -142.314 -194.384 15.5714 GPRESSAVG: 398850 -46.0244 -108.136 -53.576 69.5501 -7.5274 79.956 -145.001 -187.766 10.1603 ENERGY: 398850 2762.4995 12113.6066 6276.4277 264.5501 -121851.1268 1696.8926 741.8528 0.0000 30590.3373 -67404.9603 297.8841 -67185.2048 -67198.9089 300.3054 20.3112 29.0707 456053.0545 -14.8501 -14.4638 TCL: membrane dimensions at step 147900: {16.2883656442 -14.9619033506} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 6061 9858 9882 9918 9990 10047 10050 10062 10200 10224 10245 10275 10332 10413 10479 10671 11181 14871 14880 14925 14982 15240 15345 15633 15828 15870 15882 15990 16029 16086 16110 16215 18952 19126 19132 19300 19390 19711 20398 20485 20539 20545 20818 21124 23452 23800 25804 25921 26260 27220 27397 28291 28984 30702 30834 30867 30921 30945 32708 34717 36720 40930 43003 43939 44230 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4738 4855 4966 4996 5068 5200 5221 5323 5347 5434 9876 9906 9939 10113 10188 10350 10353 10383 10434 10461 10596 10698 10722 10818 10821 11082 14913 14919 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19876 21346 22462 23392 24928 24979 25456 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 32855 34603 34726 34732 34762 36588 36723 36856 37708 38086 38197 39331 39643 39715 39829 43387 43858 44932 45196 45592 TCL: Reassign waters to push at step: 147900 PRESSURE: 398900 -276.129 167.858 -217.222 447.036 34.513 187.068 -305.233 9.64591 92.0463 GPRESSURE: 398900 -269.39 210.338 -170.653 352.677 -28.8043 192.757 -237.441 -148.229 148.327 PRESSAVG: 398900 80.16 -43.5239 -115.624 290.595 9.19857 51.2926 -150.173 -178.72 32.2883 GPRESSAVG: 398900 81.9142 -51.2935 -105.833 287.508 6.3023 52.4963 -147.944 -192.485 30.6069 ENERGY: 398900 2750.3613 11869.2038 6291.3401 270.0314 -121952.2728 1624.7809 721.5793 0.0000 30891.0382 -67533.9378 300.8123 -67321.3534 -67308.5633 300.1025 -49.8565 -49.9556 457035.9664 40.5489 39.6078 PRESSURE: 398950 616.252 354.364 85.9446 89.5655 274.71 -264.336 311.101 -187.634 196.179 GPRESSURE: 398950 521.074 297.845 63.5943 29.7641 348.05 -267.801 431.445 81.3751 289.908 PRESSAVG: 398950 -80.016 151.72 54.7131 171.652 -80.1263 110.475 69.8201 -13.1233 -77.8397 GPRESSAVG: 398950 -84.7824 149.279 45.2026 168.746 -80.3983 113.341 68.5869 -7.76354 -77.8135 ENERGY: 398950 2751.8365 12011.5545 6324.3773 263.7308 -122311.4988 1964.6922 704.8518 0.0000 30774.5962 -67515.8594 299.6784 -67299.3476 -67303.8347 299.7670 362.3803 386.3444 456920.2540 -79.3273 -80.9981 TCL: membrane dimensions at step 148000: {16.3297707515 -14.9179982325} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 6061 9882 9918 9987 9990 10047 10050 10062 10140 10224 10245 10275 10332 10413 10479 10671 11181 14871 14880 14925 14982 15345 15633 15870 15882 15990 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 21124 23452 23800 25804 25921 26197 27220 27397 28291 28984 30702 30867 30921 30945 34717 36720 40930 43003 43939 44230 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4651 4654 4681 4702 4855 4948 4966 4996 5068 5200 5221 5323 5347 5434 9876 9906 9939 10113 10188 10320 10350 10353 10383 10434 10461 10596 10698 10722 10818 10821 11082 14913 14919 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19030 19060 19177 19195 19246 19276 19357 19411 19558 19678 19717 19744 19771 19813 19876 21346 22462 24928 24979 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 34726 34732 34762 36588 36657 36856 37708 38086 38197 38833 39331 39715 39829 40126 43387 43858 44932 45196 45592 TCL: Reassign waters to push at step: 148000 WRITING COORDINATES TO DCD FILE AT STEP 399000 WRITING COORDINATES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 399000 -576.988 114.034 87.5126 -390.129 125.818 -285.656 81.3049 145.226 305.124 GPRESSURE: 399000 -402.505 -24.8144 154.662 -339.185 193.122 -386.031 -36.1249 -65.3317 158.741 PRESSAVG: 399000 23.8167 234.318 4.79162 -196.125 18.2652 -297.051 91.9679 9.20827 -19.3318 GPRESSAVG: 399000 27.6737 237.522 4.75173 -206.65 15.9063 -283.176 102.753 0.933261 -22.4935 TIMING: 399000 CPU: 4162.74, 0.0280573/step Wall: 4162.74, 0.0280573/step, 0.802749 hours remaining, 88119 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 399000 2830.4928 12005.4193 6342.5286 246.1835 -122273.4526 1833.0076 725.0403 0.0000 30817.5147 -67473.2657 300.0963 -67256.2044 -67263.4374 300.3721 -48.6817 -16.8806 456192.9434 7.5834 7.0289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 399000 PRESSURE: 399050 45.3561 -157.243 27.058 -234.215 -160.488 -446.639 98.3449 -118.076 382.218 GPRESSURE: 399050 187.559 -171.677 63.9565 -253.949 -120.572 -284.867 170.45 -85.6602 307.965 PRESSAVG: 399050 112.796 72.8912 10.6849 -310.074 -126.303 -389.047 44.1309 40.8333 107.557 GPRESSAVG: 399050 105.998 69.221 28.9759 -300.501 -123.847 -392.46 39.8111 34.1298 108.142 ENERGY: 399050 2727.8329 11982.6513 6313.5454 259.6612 -122226.5747 1732.6394 754.8707 0.0000 31075.4631 -67379.9105 302.6082 -67165.9921 -67160.0405 300.7930 89.0286 124.9838 456179.4859 31.3497 30.0977 TCL: membrane dimensions at step 148100: {16.3524691339 -14.9299623697} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 6061 9882 9918 9987 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10578 10671 11181 14871 14880 14925 14982 15345 15633 15870 15882 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19525 19711 20398 20485 20539 20545 20818 22450 23800 25804 26197 27220 27397 28291 28984 30702 30867 30921 30945 34717 36720 40930 43003 43939 44230 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4651 4654 4681 4771 4855 4948 4966 4996 5068 5200 5221 5323 5347 5434 9876 9906 9939 10113 10188 10350 10353 10383 10461 10590 10596 10698 10722 10818 10821 11004 11082 14913 14955 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19876 20764 21346 22462 24928 24979 25393 25456 25849 26110 26368 26497 26746 27346 28240 30876 30882 32765 34603 34726 34732 34762 36588 36657 36856 37708 38086 38197 39331 39715 39829 40126 43387 43858 44932 45196 45253 45592 TCL: Reassign waters to push at step: 148100 PRESSURE: 399100 -35.6632 -290.026 -79.9725 53.4951 216.547 298.775 -116.914 139.695 -187.538 GPRESSURE: 399100 1.14513 -317.926 -13.5236 -40.485 183.881 349.73 -41.4063 115.665 -37.7192 PRESSAVG: 399100 -13.2697 -107.643 -73.705 43.1067 -48.5822 -175.455 -69.5854 -68.7282 -11.0472 GPRESSAVG: 399100 -7.24764 -110.766 -90.3928 39.2268 -52.4733 -174.575 -66.8708 -53.1995 -10.3135 ENERGY: 399100 2698.9324 12001.9598 6378.2098 252.9880 -122064.3837 1784.1064 745.9965 0.0000 30969.1389 -67233.0519 301.5728 -67018.1188 -67017.1981 300.7931 -2.2183 49.1022 455684.9452 -24.2997 -23.3448 PRESSURE: 399150 1007.12 285.289 116.064 204.072 -494.626 517.786 112.268 2.60542 679.081 GPRESSURE: 399150 984.858 367.135 -4.83678 118.95 -364.819 476.458 67.7259 12.2444 644.281 PRESSAVG: 399150 80.8788 -75.4485 -33.1942 99.5771 75.0954 262.145 -36.886 -119.964 -0.589131 GPRESSAVG: 399150 81.5705 -65.9586 -28.8303 101.875 75.8653 242.626 -48.1472 -121.694 -0.627101 ENERGY: 399150 2710.4257 12018.6961 6342.4030 251.5654 -122367.7402 1899.3905 740.3374 0.0000 31206.6638 -67198.2583 303.8858 -66986.3453 -66971.3026 301.7193 397.1903 421.4400 454981.5395 51.7950 52.2695 TCL: membrane dimensions at step 148200: {16.3564940584 -14.9416222541} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5179 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 5905 6061 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15345 15633 15870 15882 16029 16086 16110 16215 18952 19126 19132 19300 19390 19432 19525 19711 20398 20485 20539 20545 20818 21124 23800 25804 25921 27220 27397 28291 28984 30702 30867 30921 30945 32708 34717 36720 40930 43003 43939 44230 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4576 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 4966 4996 5068 5200 5221 5323 5347 5434 9876 9906 9939 10113 10188 10350 10353 10383 10461 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19876 20764 21346 22462 23392 24928 24979 25456 25849 26110 26368 26746 27346 28240 30792 30876 30882 32765 34726 34732 34762 36588 36657 38086 38197 38677 39331 39643 39715 39829 40126 43387 43858 44932 45196 45592 TCL: Reassign waters to push at step: 148200 PRESSURE: 399200 267.72 352.296 352.471 30.87 -347.636 -272.815 237.946 -519.131 649.28 GPRESSURE: 399200 202.31 301.383 437.437 18.3519 -278.145 -201.947 267.945 -431.654 681.683 PRESSAVG: 399200 35.3134 307.642 216.981 37.5948 -94.603 219.734 120.784 -192.931 -5.90578 GPRESSAVG: 399200 35.627 309.136 215.32 39.7806 -95.1896 228.473 127.08 -196.125 -12.4954 ENERGY: 399200 2767.0894 12071.6464 6322.0152 253.0262 -121789.9930 1626.7449 751.9434 0.0000 30846.2570 -67151.2705 300.3762 -66935.3740 -66938.3721 301.4988 189.7881 201.9493 456032.5430 -21.7318 -24.0193 PRESSURE: 399250 134.374 267.536 104.978 -24.7606 158.599 -365.097 -69.5296 -274.16 169.327 GPRESSURE: 399250 188.627 299.112 266.661 -46.5226 168.331 -268.903 1.68586 -202.301 236.009 PRESSAVG: 399250 -38.1688 296.463 172.734 -19.1931 -90.0782 -256.836 31.9627 -330.36 10.6008 GPRESSAVG: 399250 -47.6293 292.552 182.033 -18.6608 -90.466 -258.752 30.0909 -331.918 18.9608 ENERGY: 399250 2817.7414 11907.2537 6304.2035 251.3138 -122037.4652 1808.6610 736.5145 0.0000 31085.0395 -67126.7379 302.7015 -66912.6919 -66907.3702 301.3167 154.0998 197.6555 456069.2902 -39.2154 -39.7115 TCL: membrane dimensions at step 148300: {16.3996498559 -15.0113640877} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 5020 5179 5281 5284 5329 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 5905 6061 9852 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 11181 14880 14925 15345 15633 15870 15882 15990 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19525 19636 19711 20398 20485 20539 20545 20818 22450 23800 25804 27220 27397 28984 30702 30867 30921 30945 32708 34717 36558 36642 36720 40930 43003 44644 45778 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4966 5068 5221 5323 5347 5434 5716 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 20764 21346 22462 23392 24928 24979 25456 25849 26110 26497 26746 27346 28240 30792 30876 30882 32765 32855 34603 34726 34732 36588 36657 36856 38086 38197 38677 39331 39643 39715 39829 40126 43387 43858 44932 45196 45253 45592 TCL: Reassign waters to push at step: 148300 PRESSURE: 399300 74.9926 81.6739 66.5562 -0.705017 -196.603 152.564 268.21 73.4749 495.735 GPRESSURE: 399300 82.8296 85.2587 51.733 48.9611 -204.271 -32.8238 352.955 -52.3937 543.183 PRESSAVG: 399300 31.4578 140.931 56.5518 -35.5072 1.47992 -49.6415 14.0596 -44.3161 3.11864 GPRESSAVG: 399300 36.4671 146.88 50.2815 -35.5411 4.25996 -56.3223 7.39312 -38.4072 4.4266 ENERGY: 399300 2724.4120 11995.7453 6332.7038 256.5101 -121949.6700 1725.4141 737.6094 0.0000 31084.7875 -67092.4878 302.6990 -66879.5574 -66872.4581 302.8276 124.7082 140.5807 455906.2739 12.0188 15.0512 PRESSURE: 399350 -454.205 89.575 -330.38 104.652 -65.3696 426.566 34.1225 392.685 -651.514 GPRESSURE: 399350 -338.479 229.752 -396.33 278.454 -90.9937 292.604 145.397 433.669 -648.642 PRESSAVG: 399350 -84.8661 -95.7792 -354.541 -74.2202 -6.93644 171.835 -43.7854 111.316 -29.0937 GPRESSAVG: 399350 -73.8792 -87.5006 -366.319 -71.4149 -3.05643 174.52 -35.5403 108.11 -32.0478 ENERGY: 399350 2809.3597 12059.8504 6321.7820 246.6251 -121953.9495 1758.4254 738.2286 0.0000 30838.2691 -67181.4092 300.2984 -66963.0758 -66974.8119 301.6357 -390.3629 -359.3718 457032.9031 -40.2987 -36.3278 LDB: TIME 4182.91 LOAD: AVG 2.61336 MAX 2.68855 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.695537 LDB: TIME 4182.91 LOAD: AVG 2.61336 MAX 2.66543 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.695537 TCL: membrane dimensions at step 148400: {16.3911986749 -15.0558051435} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5179 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 6061 9852 9882 9918 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 11181 14871 14880 14925 14982 15345 15633 15870 15882 15990 16029 16086 16110 16215 18952 19126 19189 19300 19390 19525 19636 19711 20398 20485 20539 20545 20818 21124 22450 23800 25804 27220 27397 28984 30702 30867 30921 30945 32708 34717 36720 40930 43003 43939 44230 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4966 5068 5200 5221 5323 5347 5434 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19876 20764 21346 22462 23392 24928 24979 25456 25849 26110 26368 26497 27346 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 36856 37693 37708 38086 38197 39331 39715 39829 40126 43387 43513 43858 44932 45196 45592 TCL: Reassign waters to push at step: 148400 PRESSURE: 399400 -380.677 193.442 -142.609 93.4503 -48.2467 555.218 -109.923 248.514 -909.857 GPRESSURE: 399400 -366.64 90.695 -257.165 -87.136 -13.3584 517.191 -47.6325 221.47 -862.575 PRESSAVG: 399400 66.9598 -122.237 -186.034 -163.561 -0.543959 418.65 3.94528 243.172 11.4984 GPRESSAVG: 399400 61.9174 -132.411 -179.266 -166.403 5.1834 426 -0.148754 254.633 7.98601 ENERGY: 399400 2755.9691 12057.9549 6281.7920 235.2514 -121835.3008 1632.9191 714.9319 0.0000 30985.0947 -67171.3877 301.7282 -66955.5074 -66956.3407 301.0911 -446.2601 -414.1911 456597.2488 25.9714 25.0289 PRESSURE: 399450 48.7137 222.716 97.1835 180.642 16.8927 384.606 20.5198 -70.5635 -55.851 GPRESSURE: 399450 184.916 241.327 120.089 159.734 21.4902 252.128 60.9252 -157.628 -86.4859 PRESSAVG: 399450 38.9859 47.8211 -63.6496 -40.2521 3.42427 395.291 -70.9681 7.00916 14.8695 GPRESSAVG: 399450 53.5654 49.8688 -66.7001 -44.2627 -3.84925 396.405 -76.3402 -8.56926 12.1524 ENERGY: 399450 2805.6080 12055.0894 6287.0145 235.3193 -122346.3212 1910.6200 747.0760 0.0000 31094.0294 -67211.5646 302.7890 -66995.2728 -66997.0434 301.8042 3.2518 39.9735 456065.1246 19.0932 20.6229 TCL: membrane dimensions at step 148500: {16.371913351 -15.0674212408} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 6061 9852 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14880 14925 14982 15345 15633 15870 15882 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 21124 22450 23800 25804 27220 27397 28291 28984 30702 30867 30921 30945 32708 34717 36720 40930 43003 43939 44230 44644 45778 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4651 4654 4681 4771 4777 4855 4948 4966 5068 5182 5200 5221 5323 5347 5434 9876 9906 9939 10113 10188 10350 10353 10383 10434 10596 10698 10722 10818 10821 10878 11004 11082 14913 14919 14955 14994 15066 15150 15288 15357 15396 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 16152 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26368 26497 27346 28240 30792 30876 30882 32765 34603 34726 34732 36588 36657 37708 38086 38197 39331 39643 39715 39829 40126 43387 43858 45196 45592 TCL: Reassign waters to push at step: 148500 PRESSURE: 399500 45.1228 -164.277 136.252 -103.991 410.997 196.082 21.5002 -151.735 336.56 GPRESSURE: 399500 -17.5357 -250.494 138.429 50.918 456.733 203.88 162.331 -193.541 415.058 PRESSAVG: 399500 95.4492 -93.7181 207.191 -69.3395 6.17182 136.763 77.7432 -281.716 119.502 GPRESSAVG: 399500 86.185 -99.8695 210.006 -67.7638 9.99954 140.123 82.9141 -276.936 125.143 TIMING: 399500 CPU: 4176.82, 0.0281712/step Wall: 4176.82, 0.0281712/step, 0.802097 hours remaining, 87846 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 399500 2764.9456 12014.2702 6303.8256 265.6693 -121742.4436 1645.2044 741.3701 0.0000 30870.1386 -67137.0197 300.6088 -66921.5111 -66919.8096 301.7714 264.2268 284.7515 456275.0181 73.7077 73.7759 PRESSURE: 399550 48.5413 183.679 -87.3916 95.9287 -591.778 -48.7464 59.5264 14.8915 -8.24488 GPRESSURE: 399550 164.877 154.836 61.903 164.282 -476.017 70.2887 -58.1126 -10.3512 -204.006 PRESSAVG: 399550 67.5196 88.6597 -17.6495 69.8852 -78.8397 80.3968 -10.7187 -37.8992 26.2998 GPRESSAVG: 399550 69.9166 81.735 -6.47141 72.399 -74.9846 87.5438 -13.1605 -39.2427 22.1579 ENERGY: 399550 2784.9834 12089.4933 6314.6174 256.1861 -122159.6865 1766.7307 723.4496 0.0000 31052.2574 -67171.9685 302.3822 -66955.8855 -66953.2409 301.3061 -183.8274 -171.7155 455977.1435 4.9932 5.6966 TCL: membrane dimensions at step 148600: {16.3724185494 -15.1000464406} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 6061 9882 9918 9987 9990 10047 10050 10062 10200 10224 10245 10275 10332 10413 10479 10575 10671 11181 14871 14880 14925 14982 15633 15804 15828 15870 15882 15990 16029 16086 16110 16215 18952 19126 19132 19300 19390 19636 19711 20398 20485 20539 20545 20818 21124 23800 25804 27220 27397 28984 30702 30834 30867 30921 30945 32708 36642 36720 40930 43003 43939 44644 45778 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4651 4654 4681 4771 4777 4855 4948 4966 5068 5182 5200 5221 5323 5347 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10722 10818 10821 10878 11082 14913 14919 14955 14994 15045 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26368 26497 27346 28240 30792 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 36856 37708 38086 38197 39331 39643 39715 39829 40126 43387 43858 44842 44932 45196 45592 TCL: Reassign waters to push at step: 148600 PRESSURE: 399600 483.313 -151.979 -183.84 -319.09 144.396 -185.683 205.459 -11.9625 571.602 GPRESSURE: 399600 415.029 -150.36 -150.534 -234.046 163.423 -133.31 203.606 -11.7694 684.174 PRESSAVG: 399600 13.2851 14.2458 -213.046 -78.7621 5.63758 -226.216 106.297 -48.366 101.713 GPRESSAVG: 399600 17.8768 19.5052 -230.705 -82.0084 8.51058 -232.68 105.185 -49.18 93.0102 ENERGY: 399600 2767.4540 11990.9801 6264.3885 255.6082 -122097.2087 1725.3304 718.5561 0.0000 31019.0697 -67355.8217 302.0591 -67144.2763 -67124.2752 301.1821 399.7704 420.8752 455734.1586 40.2118 39.7992 PRESSURE: 399650 -26.4547 -32.259 -122.099 -116.464 -267.323 -199.079 37.568 -72.0517 214.499 GPRESSURE: 399650 -92.4703 -138.94 -190.662 -14.6 -258.356 -199.973 47.3378 -86.7113 315.512 PRESSAVG: 399650 111.563 192.072 -168.908 87.9416 -103.257 -257.829 132.188 -112.847 40.3034 GPRESSAVG: 399650 107.959 197.709 -157.096 76.4874 -113.402 -255.473 127.385 -110.82 48.1585 ENERGY: 399650 2708.2065 11992.5946 6309.1598 243.2231 -121730.7854 1521.9672 747.9180 0.0000 30815.7369 -67391.9793 300.0790 -67175.3605 -67180.5503 300.3294 -26.4264 -11.7714 456402.4997 16.2032 14.2382 TCL: membrane dimensions at step 148700: {16.415742415 -15.0954514007} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 6061 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 11181 14871 14880 14925 15345 15633 15804 15828 15870 15882 15990 16029 16086 16110 16215 16227 18952 19126 19132 19189 19300 19390 19711 20071 20398 20485 20539 20545 20818 21124 23800 25804 27220 27397 28984 30702 30834 30867 30921 30945 32708 34717 36642 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 5068 5182 5200 5221 5323 5347 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26497 26746 27346 28240 30792 30876 30882 32765 34603 34726 34732 34762 36588 36657 37708 38086 38197 39331 39643 39715 39829 40126 43387 43858 44932 45196 45592 TCL: Reassign waters to push at step: 148700 PRESSURE: 399700 212.876 -40.2505 590.17 30.911 41.5154 311.239 315.832 460.917 511.888 GPRESSURE: 399700 220.302 -101.84 516.55 -47.8289 168.054 268.703 365.216 344.609 461.168 PRESSAVG: 399700 -42.4578 -3.59261 148.218 -11.8147 -45.5441 14.6621 112.029 110.63 -62.6292 GPRESSAVG: 399700 -37.2457 4.89747 143.612 -10.3865 -34.0882 25.4195 113.436 105.568 -71.3756 ENERGY: 399700 2728.4325 11989.0093 6352.6438 255.3335 -122268.6570 1880.3998 735.4638 0.0000 31012.6762 -67314.6981 301.9968 -67100.2421 -67098.7039 300.8731 255.4263 283.1746 455486.3964 -50.2103 -47.5698 PRESSURE: 399750 63.8745 -426.494 601.57 -483.124 281.086 361.674 246.681 187.574 -282.735 GPRESSURE: 399750 17.5647 -319.42 526.447 -392.967 289.23 347.832 121.667 94.6187 -146.986 PRESSAVG: 399750 92.3656 -221.22 308.036 -199.458 -62.6507 276.853 -12.9341 184.706 90.463 GPRESSAVG: 399750 89.1024 -222.727 309.785 -193.476 -70.5479 266.462 -11.3983 188.436 99.5013 ENERGY: 399750 2801.9356 12028.5660 6315.6400 235.2142 -122238.7931 1829.5354 717.7869 0.0000 30955.2747 -67354.8403 301.4378 -67138.6398 -67140.9137 301.3131 20.7419 53.2695 456108.6245 40.0593 39.3519 TCL: membrane dimensions at step 148800: {16.3749461487 -15.0741532924} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5179 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 6061 9882 9918 9987 9990 10047 10050 10062 10200 10224 10245 10275 10332 10386 10413 10479 10575 10671 11181 14871 14880 14925 15345 15633 15804 15828 15870 15882 16029 16086 16110 16227 18952 19126 19132 19189 19300 19390 19636 19711 20398 20485 20539 20545 20818 21124 22450 23800 25804 27220 27397 28984 30702 30867 30921 30945 32819 36642 36720 40930 43003 44644 45778 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5200 5221 5323 5347 5434 5716 9876 9906 9939 10113 10188 10350 10383 10461 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15045 15066 15150 15288 15357 15420 15471 15486 15489 15522 15552 15615 15711 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19876 20764 20989 21346 22462 23392 24979 25456 25849 26110 26497 26746 27346 28240 30792 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 36856 37693 37708 38086 38197 39331 39643 39715 40126 43387 43858 44932 45196 45592 TCL: Reassign waters to push at step: 148800 PRESSURE: 399800 266.604 150.647 -308.535 20.5776 30.844 529.529 -178.204 319.708 57.6218 GPRESSURE: 399800 338.933 121.338 -166.191 -42.6535 62.0274 691.582 -310.788 416.388 71.1542 PRESSAVG: 399800 -32.6169 -78.7616 -34.8721 -154.906 -11.6758 365.835 -209.349 178.786 -11.3435 GPRESSAVG: 399800 -34.869 -81.4642 -44.313 -157.973 -9.33614 369.761 -204.713 190.648 -13.8456 ENERGY: 399800 2774.5593 12006.2633 6313.6964 249.0942 -121922.7842 1618.2306 740.7654 0.0000 30855.5721 -67364.6030 300.4669 -67152.5985 -67139.9407 300.9751 118.3568 157.3715 456257.9014 -18.5454 -19.3502 PRESSURE: 399850 -432.508 67.1406 -522.947 -188.234 131.679 322.175 -176.461 269.433 -365.426 GPRESSURE: 399850 -326.76 -73.1259 -456.121 -142.43 32.2685 296.258 -203.765 283.984 -294.09 PRESSAVG: 399850 -114.114 -171.706 -407.414 -341.799 -32.9957 282.329 -142.593 151.45 -46.1165 GPRESSAVG: 399850 -98.5364 -185.755 -396.552 -340.731 -39.6532 275.653 -143.466 148.289 -51.8986 ENERGY: 399850 2707.5633 12059.8104 6252.7373 259.8361 -121763.8455 1525.3261 746.8318 0.0000 30922.5758 -67289.1647 301.1194 -67071.2757 -67082.7833 300.0049 -222.0848 -196.1938 457084.6926 -64.4086 -63.3627 TCL: membrane dimensions at step 148900: {16.3438503847 -15.0340338627} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5179 5281 5284 5329 5422 5470 5482 5533 5611 5740 5800 5827 5836 9852 9858 9882 9918 9987 9990 10047 10050 10062 10200 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 15324 15345 15633 15870 15882 15990 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19711 20071 20398 20485 20539 20545 20818 22450 23800 25804 25921 27397 28984 30702 30867 30921 30945 32819 36558 36642 36720 40930 43003 44644 45778 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5200 5221 5323 5347 5434 5716 9876 9906 9939 10113 10350 10353 10383 10461 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15045 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 15711 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19558 19678 19744 19771 19813 19876 20764 21346 22462 23392 24928 24979 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 36856 38086 38197 39331 39643 39715 40126 43387 43858 44932 45196 45592 TCL: Reassign waters to push at step: 148900 PRESSURE: 399900 353.418 208.914 58.4994 80.7014 237.094 -74.2019 -70.095 -176.615 -324.35 GPRESSURE: 399900 338.351 273.316 48.5882 -4.77103 316.484 -54.9183 -47.8892 -107.133 -307.848 PRESSAVG: 399900 39.2763 -4.49882 -238.201 -227.778 0.100628 -4.74691 -88.1459 -28.7395 -77.6981 GPRESSAVG: 399900 36.685 9.64053 -242.354 -225.062 3.37532 -7.7139 -86.1434 -25.3289 -77.9986 ENERGY: 399900 2739.0042 11949.0181 6286.7326 260.4609 -121809.2943 1668.0778 729.5078 0.0000 30973.0459 -67203.4471 301.6109 -66987.4559 -66988.9605 300.7697 88.7205 115.6623 456854.3891 -12.7738 -12.6461 PRESSURE: 399950 -231.913 -39.3832 437.892 29.7457 -439.389 -10.9823 17.992 -216.35 -505.607 GPRESSURE: 399950 -291.064 -36.2481 439.618 -7.60044 -352.462 155.071 72.4245 -121.233 -412.457 PRESSAVG: 399950 -0.0921831 -73.0253 268.858 -67.658 -43.112 103.174 0.985642 -64.3208 -24.0472 GPRESSAVG: 399950 2.05146 -81.8521 275.275 -60.9835 -44.5694 105.645 -5.16163 -64.5239 -16.0346 ENERGY: 399950 2712.1835 12100.7394 6264.0266 265.7120 -121918.5406 1761.6176 748.8457 0.0000 30888.1442 -67177.2717 300.7841 -66961.5654 -66961.8121 301.0712 -392.3028 -351.9945 457619.3614 -22.4171 -19.5175 TCL: membrane dimensions at step 149000: {16.3308385611 -15.0890899336} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5179 5281 5284 5329 5422 5482 5533 5611 5740 5800 5827 5836 6061 9852 9882 9918 9987 9990 10047 10050 10062 10140 10200 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 15324 15345 15633 15804 15828 15870 15882 15990 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19636 19711 20398 20485 20539 20545 20818 22450 23800 25804 25921 27397 28984 30702 30834 30867 30921 30945 34717 36720 40930 43003 43939 44644 45778 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 5068 5221 5323 5347 5434 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10545 10596 10698 10818 10821 10878 11082 14913 14955 14994 15150 15288 15357 15420 15471 15486 15489 15522 15552 15615 15711 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19876 20764 21346 22462 23392 24928 24979 25456 25849 26110 26497 26746 27346 28240 30876 30882 32765 34603 34726 34732 34762 36588 36657 36856 37693 38086 38197 39331 39715 40126 43387 43858 44932 45253 45592 TCL: Reassign waters to push at step: 149000 WRITING COORDINATES TO DCD FILE AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 400000 233.977 203.313 239.279 248.639 -622.541 -51.3561 180.149 60.9636 57.9225 GPRESSURE: 400000 217.058 266.874 63.527 60.9028 -584.242 92.7855 393.313 60.7252 118.374 PRESSAVG: 400000 17.6526 -29.2979 171.193 44.547 -78.4407 179.213 -93.5327 113.02 36.7872 GPRESSAVG: 400000 22.639 -33.1392 170.458 32.348 -82.7677 171.052 -91.0477 118.414 40.9165 TIMING: 400000 CPU: 4190.81, 0.02797/step Wall: 4190.81, 0.02797/step, 0.792483 hours remaining, 88118 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400000 2861.9621 12113.2561 6350.8907 229.1330 -122298.5436 2076.5771 719.1807 0.0000 30799.6368 -67147.9072 299.9223 -66927.8922 -66943.3198 301.7119 -110.2138 -82.9368 457277.8912 -8.0003 -6.4041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 PRESSURE: 400050 626.38 -245.961 -486.101 -99.2972 93.0255 186.563 -168.345 393.079 288.142 GPRESSURE: 400050 629.496 -133.068 -494.915 -35.9997 150.282 65.1247 -291.836 507.836 303.248 PRESSAVG: 400050 0.5319 -50.0062 -130.219 4.48024 43.638 -146.396 1.60355 73.3454 -14.8097 GPRESSAVG: 400050 1.84377 -44.9827 -131.108 12.9483 39.5032 -147.019 -4.78492 65.6496 -15.4975 ENERGY: 400050 2742.5833 12062.7279 6337.5160 277.1316 -122041.6572 1852.2689 701.3582 0.0000 30853.3138 -67214.7575 300.4450 -66999.5822 -66997.9685 301.5432 335.8494 361.0084 457232.0033 9.7867 8.6165 TCL: membrane dimensions at step 149100: {16.3473352045 -15.1189226384} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4900 4999 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 9852 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15324 15345 15633 15804 15870 15882 16029 16086 16110 16215 18952 19126 19132 19300 19390 19636 19711 20398 20485 20539 20818 22450 23800 25804 27397 28291 28984 30702 30867 30921 30945 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5200 5221 5323 5347 5434 5716 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10698 10818 10821 10878 11082 14913 14955 14994 15045 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 15711 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19744 19771 19813 19876 20764 21346 22462 23392 24403 24979 25456 25849 26110 26497 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 36856 37693 38086 38197 39331 39715 39829 40126 43387 43858 44842 45253 45592 TCL: Reassign waters to push at step: 149100 PRESSURE: 400100 241.551 76.1227 -378.954 419.25 -60.0812 -271.306 -97.5568 -185.761 -212.492 GPRESSURE: 400100 251.118 24.3197 -547.075 451.991 -47.3151 -134.782 -164.68 -151.691 -169.966 PRESSAVG: 400100 48.2728 63.0654 -508.076 317.945 -36.1794 -131.49 -161.191 -23.3977 -61.1302 GPRESSAVG: 400100 53.076 72.7387 -506.146 307.389 -30.8315 -112.941 -158.871 -30.6697 -71.6507 ENERGY: 400100 2717.2218 12001.2869 6368.8627 271.1848 -122059.3104 1816.7264 721.7261 0.0000 30930.4268 -67231.8749 301.1959 -67014.8212 -67019.9283 300.3834 -10.3406 11.2790 458005.2802 -16.3456 -16.4687 PRESSURE: 400150 634.571 -159.783 -28.4891 -41.6023 -130.412 213.574 110.074 414.507 -429.515 GPRESSURE: 400150 634.468 -194.088 -31.215 -60.4362 -39.8249 6.79137 -20.5894 471.166 -457.651 PRESSAVG: 400150 41.9596 -64.6421 -208.802 184.745 -47.3187 -170.853 62.4793 -56.1779 33.8201 GPRESSAVG: 400150 36.8271 -76.6886 -203.816 187.864 -47.4436 -179.817 57.1006 -62.1092 39.8757 ENERGY: 400150 2758.1900 11978.6639 6283.2000 242.8700 -122134.4192 1760.8673 713.4950 0.0000 31171.1330 -67226.0000 303.5398 -67015.3388 -66996.8209 301.0747 24.8815 45.6640 458219.6939 9.4870 9.7531 TCL: membrane dimensions at step 149200: {16.3748163994 -15.1460120857} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 9852 9882 9918 9942 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 14871 14880 14925 15345 15633 15780 15804 15870 15882 15990 16029 16086 16110 18952 19126 19189 19300 19390 19711 20398 20485 20539 20545 20818 21124 23800 25804 27397 28291 28984 30702 30867 30921 30945 34717 36558 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 5068 5200 5221 5323 5347 5716 9876 9906 9939 10113 10122 10350 10353 10383 10461 10698 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 36856 37693 38086 38197 39331 39715 39829 40126 43387 43858 44932 45196 45253 45592 TCL: Reassign waters to push at step: 149200 PRESSURE: 400200 354.444 178.462 21.6111 -36.0954 634.544 -117.733 -249.138 172.227 22.4523 GPRESSURE: 400200 453.445 128.535 -38.6861 -186.985 622.272 -189.118 -159.849 303.076 -22.176 PRESSAVG: 400200 31.6769 -22.7857 -30.2917 -86.5987 63.8184 -110.703 -161.089 141.102 -31.2696 GPRESSAVG: 400200 31.408 -27.6389 -39.2442 -91.7087 58.2218 -114.939 -154.007 150.301 -25.8807 ENERGY: 400200 2718.4515 11987.8571 6350.1603 248.0764 -122133.8317 1928.4883 727.5959 0.0000 30903.5518 -67269.6503 300.9342 -67056.5521 -67050.7465 300.3301 337.1469 351.1801 457817.7618 21.4086 21.2497 PRESSURE: 400250 -910.463 -237.749 205.018 -230.924 -529.986 -150.177 -238.657 47.6383 -605.972 GPRESSURE: 400250 -807.222 -225.709 196.389 -258.189 -525.045 -147.348 -288.099 31.6021 -677.551 PRESSAVG: 400250 18.9782 -40.8845 278.221 -139.091 -37.952 37.0624 -121.858 258.868 -46.9893 GPRESSAVG: 400250 22.8158 -37.0402 284.893 -133.369 -38.4605 37.578 -132.298 259.696 -49.495 ENERGY: 400250 2740.0688 11998.9999 6332.6470 252.5263 -121700.1714 1508.5869 705.9697 0.0000 30837.9426 -67323.4303 300.2953 -67108.5802 -67107.4014 300.2709 -682.1402 -669.9391 458691.7549 -21.9877 -21.7132 TCL: membrane dimensions at step 149300: {16.4081588765 -15.0999470737} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 9852 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 14871 14880 14925 15120 15240 15345 15633 15780 15804 15828 15870 15882 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 21124 23800 25804 26197 27397 28984 30702 30867 30921 30945 32708 34717 36720 39217 40930 43003 43939 44644 45778 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5221 5323 5347 9876 9906 9939 10113 10122 10188 10350 10353 10383 10434 10461 10698 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26497 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 36856 38086 38197 39331 39715 40126 43387 43858 44932 45196 45592 TCL: Reassign waters to push at step: 149300 PRESSURE: 400300 84.154 -257.349 275.714 -168.902 93.1491 254.964 146.943 263.543 321.687 GPRESSURE: 400300 49.4569 -365.769 417.233 -334.731 158.394 343.446 219.713 238.132 366.776 PRESSAVG: 400300 36.1289 -137.761 394.008 -81.115 -4.55774 125.358 63.0225 196.663 20.3333 GPRESSAVG: 400300 39.454 -146.223 391.865 -84.2003 -0.860315 138.05 71.9087 180.268 21.1244 ENERGY: 400300 2783.7859 11969.7121 6342.1930 246.9647 -122195.1754 1902.2743 728.2170 0.0000 31006.9519 -67215.0763 301.9411 -66997.4720 -67007.3546 300.1465 166.3300 191.5424 457300.1810 17.3015 19.9060 PRESSURE: 400350 139.116 -123.581 88.0632 -0.605355 -128.818 34.5236 236.098 -6.15974 195.116 GPRESSURE: 400350 170.678 -8.53777 113.514 117.933 -22.698 44.0779 204.2 59.7073 171.212 PRESSAVG: 400350 -52.1617 -198.283 7.24948 -122.996 105.395 -91.1289 12.9224 -70.7488 10.8585 GPRESSAVG: 400350 -51.5707 -183.981 2.75708 -111.515 109.893 -105.639 7.92745 -49.0387 15.7889 ENERGY: 400350 2722.1123 12038.0185 6332.7453 250.2105 -121806.9806 1641.6675 713.6727 0.0000 31030.5319 -67078.0219 302.1707 -66863.5830 -66860.5732 302.4981 68.4715 106.3975 457290.7783 21.3638 24.7038 TCL: membrane dimensions at step 149400: {16.4077959518 -15.1258427096} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5470 5482 5533 5611 5740 5800 5827 5836 6061 9852 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10578 10671 10719 14871 14880 14925 14982 15345 15633 15780 15804 15828 15870 15882 15990 16029 16086 16110 16215 16227 18952 19126 19132 19189 19300 19390 19711 20398 20485 20539 20545 20818 21124 22450 23800 25804 26197 27397 28984 30702 30867 30921 30945 32708 34717 36720 39217 40930 43003 43939 44644 45778 47077 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5200 5221 5323 5347 5584 5716 9876 9906 9939 10113 10122 10188 10353 10383 10434 10461 10698 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 38086 38197 39331 39715 40126 43306 43858 44932 45196 45253 45592 TCL: Reassign waters to push at step: 149400 PRESSURE: 400400 177.536 39.9286 272.265 120.456 634.985 80.9329 349.062 -94.2798 118.539 GPRESSURE: 400400 179.182 -113.466 344.62 33.1671 751.729 14.2394 266.126 -200.236 116.212 PRESSAVG: 400400 43.9352 -139.555 -74.8156 15.3874 -34.5968 -152.124 42.2191 -260.246 -21.2615 GPRESSAVG: 400400 40.4883 -141.924 -68.8633 6.18835 -28.5298 -147.93 40.1092 -260.69 -28.2684 ENERGY: 400400 2757.1603 11983.6109 6358.6666 263.6480 -121912.3117 1784.4752 713.8725 0.0000 30829.8341 -67221.0439 300.2163 -67004.6797 -67004.9316 300.6701 310.3534 349.0413 456447.0934 -3.9744 -5.4367 PRESSURE: 400450 -892.426 369.187 -126.326 144.159 -296.249 -264.063 -207.427 -113.537 -279.03 GPRESSURE: 400450 -860.308 438.664 -21.9314 168.196 -350.693 -219.364 -235.997 -67.6479 -265.905 PRESSAVG: 400450 20.7767 234.384 180.764 158.813 117.499 -59.5535 170.503 -103.88 -84.9502 GPRESSAVG: 400450 16.9011 232.589 185.477 158.276 109.955 -65.337 175.4 -110.868 -72.4615 ENERGY: 400450 2762.0367 11913.8818 6397.6960 262.6275 -121681.5594 1541.3001 741.0214 0.0000 30922.3827 -67140.6132 301.1175 -66922.6518 -66931.8044 300.7040 -489.2349 -492.3020 457276.8160 17.7752 18.1314 TCL: membrane dimensions at step 149500: {16.3739430157 -15.1458356369} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5416 5422 5482 5533 5611 5740 5800 5827 5836 9852 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15345 15633 15780 15804 15828 15870 15882 16029 16086 16110 16215 16227 18952 19126 19132 19300 19390 19711 20398 20485 20539 20545 20818 21124 22450 23800 25804 25852 26197 26512 27397 28984 30702 30867 30921 30945 32708 34717 36720 39217 40930 43003 43939 44644 45778 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5182 5200 5221 5323 5347 5716 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37606 38086 38197 39331 39715 39829 40126 43306 43387 43858 44932 45253 45592 TCL: Reassign waters to push at step: 149500 PRESSURE: 400500 28.6604 299.516 240.981 180.43 77.2034 19.2399 22.0564 154.84 120.344 GPRESSURE: 400500 108.868 420.722 260.526 247.188 74.3426 -50.717 25.2239 316.893 77.9809 PRESSAVG: 400500 -46.6092 135.053 -76.2534 -83.3128 34.0887 -8.41177 -204.728 160.621 -48.1179 GPRESSAVG: 400500 -44.8722 152.197 -76.2856 -79.4175 34.7681 -20.1701 -216.421 169.309 -51.0086 TIMING: 400500 CPU: 4204.81, 0.0280053/step Wall: 4204.81, 0.0280053/step, 0.789594 hours remaining, 87859 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400500 2730.1915 12042.5346 6346.6049 258.0055 -121825.2641 1642.6331 748.5650 0.0000 30984.6909 -67072.0387 301.7243 -66854.2842 -66861.2453 300.7599 75.4027 87.0639 457510.8852 -20.2128 -20.3709 PRESSURE: 400550 -193.387 31.4334 331.055 162.033 -390.975 155.981 65.6511 213.716 -360.351 GPRESSURE: 400550 -267.963 -0.0208635 489.358 170.014 -306.221 187.253 102.745 302.159 -282.826 PRESSAVG: 400550 49.5857 27.2093 161.74 55.4544 67.0798 204.204 -123.231 331.945 69.6427 GPRESSAVG: 400550 47.1353 19.9413 168.663 54.6891 68.6605 207.401 -122.773 324.092 69.0856 ENERGY: 400550 2824.2557 12019.4858 6360.6756 262.2955 -121605.8228 1544.8120 711.2601 0.0000 30821.8412 -67061.1970 300.1385 -66843.6291 -66848.9414 301.1441 -314.9044 -285.6699 458480.0306 62.1027 61.6271 TCL: membrane dimensions at step 149600: {16.3629595307 -15.1929548327} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5416 5422 5482 5533 5611 5740 5800 5827 5836 9852 9858 9882 9918 9987 9990 10047 10050 10062 10200 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14982 15345 15633 15780 15804 15828 15870 15882 15990 16029 16086 16110 16215 16227 18952 19126 19189 19300 19390 19636 19711 20398 20485 20539 20545 20818 21124 23800 25804 26512 27397 28984 30702 30834 30867 30921 30945 32708 36720 39217 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4855 4966 5068 5182 5221 5323 5347 5716 9876 9906 9939 10113 10122 10188 10353 10383 10461 10698 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26746 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 38086 38197 39331 39715 39829 40126 43306 43387 43858 45592 TCL: Reassign waters to push at step: 149600 PRESSURE: 400600 569.191 -194.451 13.5633 -171.903 21.7794 -19.5351 -7.57221 -107.647 -12.3802 GPRESSURE: 400600 465.445 -202.334 -14.2399 -239.871 35.8579 -15.1978 101.857 -3.78125 99.2954 PRESSAVG: 400600 62.7126 -112.308 192.484 -55.5819 37.0246 176.092 8.62034 141.961 36.0325 GPRESSAVG: 400600 61.72 -119.682 177.667 -51.984 31.8913 177.672 16.6871 145.26 43.0296 ENERGY: 400600 2838.5008 12008.4824 6262.6090 237.3117 -122055.4352 1881.5951 751.3447 0.0000 30994.3564 -67081.2350 301.8184 -66865.4815 -66864.9139 300.8250 192.8632 200.1996 457646.1083 45.2566 45.5470 PRESSURE: 400650 422.975 -21.4633 -150.608 169.791 390.438 166.073 189.421 28.5464 290.9 GPRESSURE: 400650 507.622 -42.92 -267.464 53.2783 386.433 9.15934 263.025 7.02934 332.092 PRESSAVG: 400650 -36.477 -183.708 -117.493 -49.3113 -15.8264 84.457 70.0701 -57.9075 62.6157 GPRESSAVG: 400650 -36.5981 -184.585 -120.685 -47.7793 -5.86495 87.3268 74.7352 -56.3 59.4865 ENERGY: 400650 2745.2014 11931.3012 6272.0173 243.9298 -121988.1920 1902.3707 714.1394 0.0000 31080.7695 -67098.4627 302.6599 -66886.1402 -66873.2678 301.9389 368.1042 408.7156 458304.0541 3.4374 5.6745 TCL: membrane dimensions at step 149700: {16.359746519 -15.2198415627} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5422 5482 5533 5611 5737 5740 5800 5827 5836 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 14871 14880 14925 14982 15345 15633 15780 15804 15828 15870 15882 16029 16086 16110 16215 19126 19189 19300 19390 19711 20398 20485 20539 20545 20818 21124 21874 23800 25804 26197 27397 28984 30702 30867 30921 30945 32708 36720 39217 40930 43003 43939 44644 45778 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5182 5323 5347 5434 5584 5716 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10818 10821 10878 11082 14913 14955 14994 15066 15150 15249 15288 15357 15420 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26746 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37693 38086 38197 39331 39715 39829 40126 43306 43387 43858 45592 TCL: Reassign waters to push at step: 149700 PRESSURE: 400700 190.156 56.3024 -118.116 -134.339 -449.021 -337.832 102.31 -329.241 -87.5392 GPRESSURE: 400700 106.617 220.647 -193.009 -163.171 -357.378 -253.792 34.1119 -337.385 -52.9606 PRESSAVG: 400700 90.9859 50.859 -380.574 54.5152 139.296 -39.8453 -39.7076 -134.961 -48.3091 GPRESSAVG: 400700 94.8865 53.114 -371.67 56.3473 137.25 -43.3756 -50.2168 -149.572 -52.3229 ENERGY: 400700 2723.9694 12027.8814 6347.1088 264.3675 -121390.7337 1458.4095 707.6539 0.0000 30915.3857 -66945.9575 301.0494 -66729.8248 -66732.6398 300.8891 -115.4681 -101.2405 458372.5700 60.6577 59.9378 PRESSURE: 400750 -277.333 274.133 -37.8259 -13.7704 -205.863 -140.727 -401.427 60.5275 117.212 GPRESSURE: 400750 -238.763 458.256 3.25789 -199.499 -161.719 -203.859 -457.878 23.3067 141.882 PRESSAVG: 400750 -59.5989 269.82 -153.415 21.8653 -38.6554 -159.431 -257.311 -71.807 108.526 GPRESSAVG: 400750 -58.0083 274.787 -150.434 21.7518 -35.9999 -158.518 -262.07 -63.0242 105.729 ENERGY: 400750 2829.9867 11981.9157 6357.1037 265.7438 -121487.9576 1408.7035 735.6000 0.0000 30942.8106 -66966.0935 301.3165 -66749.1009 -66753.3525 300.6557 -121.9943 -86.2002 457736.6219 3.4239 3.9068 TCL: membrane dimensions at step 149800: {16.3219499575 -15.2324940313} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4999 5020 5281 5284 5329 5416 5422 5470 5482 5533 5737 5740 5800 5836 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 14871 14880 14925 14982 15345 15633 15780 15804 15828 15870 15882 15990 16029 16110 16215 19126 19189 19300 19390 19432 19711 20071 20398 20485 20539 20545 20818 21124 22450 23800 25804 27220 27397 28984 30702 30834 30867 30921 30945 36720 39217 40930 43003 43939 44644 45778 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5182 5347 5434 5584 5716 9876 9906 9939 10113 10122 10188 10350 10353 10383 10698 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19744 19813 19861 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26746 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36588 36657 36723 37606 37693 38086 38197 39331 39715 39829 40126 43306 43387 43858 45202 45592 TCL: Reassign waters to push at step: 149800 PRESSURE: 400800 237.716 197.643 652.711 -102.585 136.294 -101.331 112.131 -87.1895 203.58 GPRESSURE: 400800 280.898 220.418 633.888 -253.806 207.036 -201.217 122.473 -122.299 234.555 PRESSAVG: 400800 10.1357 326.78 238.228 -19.12 22.2968 -165.475 -248.254 52.4054 -39.3706 GPRESSAVG: 400800 1.99496 321.033 230.603 -12.9015 20.6734 -167.363 -241.088 48.5599 -30.8682 ENERGY: 400800 2784.7979 12045.7419 6295.8904 235.6269 -121737.8315 1683.6464 724.5961 0.0000 31022.8311 -66944.7009 302.0957 -66727.3408 -66733.7502 300.8734 192.5297 240.8297 457566.9758 -2.3127 -2.7333 PRESSURE: 400850 243.674 -119.827 111.155 -3.08006 -328.687 291.353 -112.458 -11.4281 353.824 GPRESSURE: 400850 279.948 27.9075 131.554 -50.4196 -278.937 224.509 133.884 -0.318277 317.021 PRESSAVG: 400850 101.444 117.312 404.392 54.5084 44.1486 258.933 -43.6331 111.348 -3.41081 GPRESSAVG: 400850 103.877 130.858 409.246 52.2064 42.687 258.233 -49.0816 113.64 -7.5118 ENERGY: 400850 2732.4429 11979.2032 6324.6236 252.2891 -121535.0764 1576.6128 736.6361 0.0000 30884.7816 -67048.4873 300.7514 -66833.0342 -66832.2128 301.7901 89.6037 106.0107 457910.6554 47.3938 46.3507 TCL: membrane dimensions at step 149900: {16.3106434073 -15.2378389763} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 5020 5281 5284 5329 5422 5482 5533 5740 5746 5800 5827 5836 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14982 15345 15633 15780 15804 15828 15870 15882 15990 16029 16086 16110 16215 18952 19126 19189 19300 19390 19711 20071 20398 20485 20539 20545 20818 21124 23452 23800 25804 27220 27397 28861 28984 30702 30834 30867 30921 30945 36720 39217 40930 43003 43939 44644 45778 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5182 5200 5221 5434 5584 5716 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10698 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19744 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26497 26746 27346 27514 28240 28519 30876 30882 32765 34726 34732 34762 36657 36723 37693 38086 38197 39331 39715 40126 43306 43387 43858 45592 TCL: Reassign waters to push at step: 149900 PRESSURE: 400900 -88.1061 -33.0401 133.347 161.223 -104.588 410.244 267.624 138.787 227.855 GPRESSURE: 400900 -69.267 0.29213 125.696 42.9958 -115.386 420.486 204.554 101.387 283.328 PRESSAVG: 400900 -12.1232 -239.725 262.75 -52.1079 11.5898 286.061 277.271 -6.75083 42.965 GPRESSAVG: 400900 -8.08106 -247.196 266.024 -55.6704 6.99388 282.625 285.072 0.877427 40.3891 ENERGY: 400900 2791.5224 12178.6136 6319.1838 273.0084 -121768.7570 1521.1172 733.7768 0.0000 30860.8240 -67090.7108 300.5181 -66874.7110 -66873.3141 301.6621 11.7202 32.8916 458494.3178 14.1438 13.1006 PRESSURE: 400950 61.2404 -160.502 135.618 26.5142 265.91 244.355 425.285 170.748 -74.3267 GPRESSURE: 400950 -74.4574 -90.7206 151.5 19.4123 355.266 160.042 272.839 81.818 58.6541 PRESSAVG: 400950 -51.2252 -168.46 -109.809 4.94338 37.6296 10.2438 152.879 -245.472 -1.3167 GPRESSAVG: 400950 -58.874 -172.065 -119.889 10.5104 36.3809 17.2974 144.033 -253.747 8.47827 ENERGY: 400950 2847.9244 11942.2149 6292.6807 256.1560 -121572.9948 1607.5970 707.1778 0.0000 30919.2752 -66999.9688 301.0873 -66784.0424 -66787.2151 300.5452 84.2745 113.1542 458548.8422 -4.9708 -4.6716 TCL: membrane dimensions at step 150000: {16.3323186375 -15.2346561456} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5179 5281 5284 5329 5416 5422 5470 5482 5533 5740 5746 5800 5827 5836 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15345 15633 15780 15804 15828 15870 15882 15990 16029 16086 16110 16215 18952 19126 19189 19300 19390 19636 19711 20071 20485 20539 20545 20818 21124 23800 25804 27220 27397 28291 28984 30702 30867 30921 30945 36720 40930 43003 43939 44644 45778 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5182 5221 5347 5434 5584 5716 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15552 15615 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19744 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 25924 26110 26497 27346 27514 28240 28519 30876 30882 32765 34726 34732 34762 36657 36723 36856 37606 38086 38197 39331 39715 40126 43858 45592 TCL: Reassign waters to push at step: 150000 PRESSURE: 401000 -392.184 -113.541 -89.1278 1.57652 388.691 600.26 10.1689 746.362 253.147 GPRESSURE: 401000 -306.731 -0.85158 11.4744 -27.5416 335.984 548.001 148.869 781.063 228.655 PRESSAVG: 401000 -71.9227 -24.3035 -167.376 126.511 54.1975 89.3174 66.3678 124.367 -44.5154 GPRESSAVG: 401000 -69.8849 -16.078 -169.552 133.066 57.4684 85.8059 74.1029 119.486 -45.8952 TIMING: 401000 CPU: 4218.84, 0.0280689/step Wall: 4218.84, 0.0280689/step, 0.787489 hours remaining, 87981 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 401000 2685.1962 12115.6571 6295.8950 255.1813 -121453.3897 1573.4489 716.4340 0.0000 30908.1849 -66903.3923 300.9793 -66685.7541 -66697.5092 300.6331 83.2179 85.9696 458639.8197 -20.7469 -19.4372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 401000 WRITING COORDINATES TO DCD FILE AT STEP 401000 WRITING COORDINATES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 401050 484.892 280.111 55.1196 31.5345 281.904 69.426 -393.149 49.0355 -40.9766 GPRESSURE: 401050 400.966 144.768 30.8905 -5.17955 329.659 8.51404 -320.138 4.09176 42.8591 PRESSAVG: 401050 125.795 136.2 42.1849 82.7704 56.7048 142.874 -196.053 231.042 -54.4344 GPRESSAVG: 401050 126.199 135.003 49.417 74.4491 56.399 135.261 -196.41 228.698 -53.2751 ENERGY: 401050 2711.7545 11954.5791 6285.7613 280.4504 -121683.8681 1694.1766 711.7267 0.0000 31132.3106 -66913.1091 303.1618 -66703.0467 -66684.1282 301.4831 241.9397 257.8279 458406.7669 42.6885 43.1077 TCL: membrane dimensions at step 150100: {16.3717344024 -15.2949561777} TCL: Waters to push Up: 4435 4456 4594 4630 4834 4840 4900 4999 5281 5284 5329 5416 5422 5482 5533 5611 5740 5746 5800 5836 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14982 15345 15633 15780 15804 15870 15882 15990 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19432 19711 19837 20485 20539 20545 20818 21124 23452 23800 25804 27220 27397 28291 28984 30702 30867 30921 30945 36720 40930 43003 43939 44230 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5182 5323 5347 5584 5716 5809 9876 9906 9939 10113 10122 10350 10353 10383 10461 10596 10698 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15552 15615 15654 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19744 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26497 27346 28240 28519 30876 30882 32765 34726 34732 34762 36588 36657 36723 37606 37693 38086 38197 39331 39715 39829 40126 43387 43858 45592 TCL: Reassign waters to push at step: 150100 PRESSURE: 401100 -458.976 274.856 27.6267 -4.9386 -512.159 -158.392 -549.492 -100.335 -232.972 GPRESSURE: 401100 -450.323 268.253 39.7952 -22.4235 -379.656 -175.53 -505.921 -36.3502 -273.094 PRESSAVG: 401100 -1.23279 190.085 163.396 -85.1449 -67.0934 199.378 -396.45 161.17 27.1318 GPRESSAVG: 401100 -3.04421 184.049 159.781 -80.8759 -68.915 196.249 -392.305 168.086 25.2752 ENERGY: 401100 2811.5678 11943.5009 6291.9241 281.2927 -121749.4110 1820.2854 740.4688 0.0000 30931.7719 -66928.5994 301.2090 -66712.5990 -66712.8444 301.4972 -401.3690 -367.6909 459130.4574 -13.7315 -15.5613 PRESSURE: 401150 -502.8 118.538 378.205 -185.938 70.9477 -356.359 165.419 -13.8479 73.1156 GPRESSURE: 401150 -462.739 164.913 464.916 -229.996 163.169 -427.56 50.2899 -20.8324 58.2804 PRESSAVG: 401150 -46.302 75.8716 235.974 -229.422 -0.327265 -70.4158 -215.259 139.793 -0.452975 GPRESSAVG: 401150 -41.9109 84.598 229.061 -229.519 -2.49266 -65.0039 -228.044 127.14 -4.03531 ENERGY: 401150 2748.5404 12032.2219 6286.7549 263.3933 -121693.7028 1742.3083 708.5709 0.0000 30955.5214 -66956.3919 301.4402 -66740.9118 -66740.8145 301.2390 -119.5787 -80.4300 458464.3516 -15.6941 -16.1463 TCL: membrane dimensions at step 150200: {16.3635083355 -15.2760744235} TCL: Waters to push Up: 4435 4456 4594 4630 4834 4840 4900 4915 4999 5281 5284 5329 5422 5470 5482 5533 5740 5746 5800 5836 9852 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10716 10719 11181 14871 14880 14925 14982 15120 15345 15633 15780 15804 15870 15882 16029 16086 16110 16215 18952 19126 19132 19189 19300 19390 19636 19711 19837 20485 20539 20545 20818 21124 23452 23800 25804 25852 26197 27220 27397 28291 28984 30702 30867 30921 30945 34717 36720 40930 43003 43939 44644 45778 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 5068 5347 5584 5716 9876 9906 9939 10113 10122 10188 10350 10353 10383 10596 10698 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15549 15552 15615 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26497 26746 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 36856 37606 37693 38086 38197 39331 39715 40126 43387 43858 45196 45592 TCL: Reassign waters to push at step: 150200 PRESSURE: 401200 -129.153 -20.8269 -437.903 -11.4181 289.791 -33.2247 73.9215 310.444 -844.059 GPRESSURE: 401200 10.9281 -161.034 -421.971 -72.0168 164.396 41.6401 114.001 332.206 -781.737 PRESSAVG: 401200 -28.3596 -1.11707 -112.002 -104.052 103.572 -248.258 76.3886 140.764 -28.2407 GPRESSAVG: 401200 -34.4633 -2.86388 -101.508 -119.219 106.252 -251.535 74.0148 148.703 -26.7957 ENERGY: 401200 2802.9961 12078.8896 6338.2952 264.5178 -121453.3586 1374.2910 705.7203 0.0000 30988.1174 -66900.5312 301.7576 -66682.5897 -66692.4989 301.1630 -227.8069 -202.1374 458560.3443 15.6574 14.9976 PRESSURE: 401250 -435.062 78.077 -530.439 123.111 -17.826 207.985 277.539 227.981 -372.957 GPRESSURE: 401250 -286.659 156.469 -590.204 131.542 -18.404 316.19 366.922 228.345 -415.995 PRESSAVG: 401250 37.6027 -62.3749 -373.71 -9.90714 -1.68076 56.4621 329.496 205.361 38.0504 GPRESSAVG: 401250 44.646 -68.3371 -385.707 -13.1278 -5.03217 52.8513 332.458 201.572 33.6542 ENERGY: 401250 2784.7939 12202.5331 6288.9479 261.4778 -121727.7497 1665.5696 716.6272 0.0000 30853.1094 -66954.6908 300.4430 -66737.7486 -66742.5141 301.8870 -275.2816 -240.3526 458567.9428 24.6574 24.4227 TCL: membrane dimensions at step 150300: {16.4075102441 -15.28600571} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5179 5281 5284 5329 5422 5470 5482 5533 5740 5746 5800 5827 5836 9852 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10716 10719 11181 14871 14880 14925 14982 15120 15345 15633 15780 15804 15828 15870 15882 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20485 20539 20545 20818 21124 23800 25804 27220 27397 28291 28984 30702 30867 30921 30945 34717 36720 39217 40930 43003 43939 44230 44644 45778 46624 47077 TCL: Waters to push Down: 4444 4480 4582 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 5068 5347 5584 5716 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10545 10596 10698 10818 10821 11082 14913 14949 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26497 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 36657 36723 36856 37606 37693 38086 38197 39331 39715 43387 43858 45196 45592 TCL: Reassign waters to push at step: 150300 PRESSURE: 401300 -291.881 285.54 -84.6882 280.519 -336.484 615.097 17.1209 361.868 -789.658 GPRESSURE: 401300 -274.013 398.561 -86.0683 404.027 -279.454 703.065 81.6297 295.538 -739.648 PRESSAVG: 401300 88.2343 283.618 -411.806 303.127 8.22458 395.646 118.977 304.512 41.6383 GPRESSAVG: 401300 84.4363 293.237 -401.937 319.668 17.2852 410.007 121.559 305.109 42.7639 ENERGY: 401300 2708.3154 11981.8514 6320.1726 250.3752 -121583.3158 1595.9589 751.1169 0.0000 30857.2022 -67118.3233 300.4828 -66902.9067 -66902.4172 301.0054 -472.6741 -431.0384 458335.5680 46.0324 48.1618 PRESSURE: 401350 214.013 26.0471 95.7136 75.4503 -409.587 470.405 -560.374 207.528 -81.7069 GPRESSURE: 401350 221.781 -38.5724 72.5175 26.4648 -424.138 300.782 -673.563 146.221 -1.40862 PRESSAVG: 401350 11.8825 272.762 -31.3259 222.063 38.2494 482.021 -362.488 108.377 -6.35145 GPRESSAVG: 401350 7.198 266.582 -32.9081 224.555 35.7565 468.584 -362.069 108.843 0.0873162 ENERGY: 401350 2766.0610 12032.8160 6327.4788 252.3362 -121844.6679 1733.3863 751.1639 0.0000 30915.5940 -67065.8317 301.0514 -66851.3060 -66848.9115 301.0065 -92.4269 -67.9220 457888.5974 14.5935 14.3473 TCL: membrane dimensions at step 150400: {16.4639530866 -15.2662653683} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 5179 5281 5284 5329 5416 5422 5470 5482 5533 5740 5746 5800 5827 5836 9852 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15345 15633 15780 15804 15828 15870 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19432 19636 19711 19837 20485 20539 20545 20818 21124 21766 23800 25804 26197 27220 27397 28159 28291 28984 30702 30834 30867 30921 30945 32708 36720 40930 43003 43939 44230 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 5068 5347 5716 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26368 26497 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37606 37693 38086 38197 39331 39715 43387 43858 45253 45592 TCL: Reassign waters to push at step: 150400 PRESSURE: 401400 399.345 -66.084 362 207.404 285.626 -153.282 -305.967 -152.639 -5.34298 GPRESSURE: 401400 356.098 -92.6953 338.043 313.595 354.487 -209.049 -140.188 -55.1568 12.6358 PRESSAVG: 401400 -59.5685 -4.11364 240.367 193.339 -63.313 34.4881 -468.025 -112.195 64.8185 GPRESSAVG: 401400 -60.1227 -6.33165 244.461 181.009 -58.8698 43.2026 -465.154 -125.375 59.6117 ENERGY: 401400 2781.4369 12086.3891 6227.0449 247.5345 -121945.5467 1888.6127 728.6835 0.0000 30932.2219 -67053.6232 301.2133 -66834.3727 -66847.0576 301.0969 226.5426 241.0736 458035.0312 -19.3543 -19.7936 PRESSURE: 401450 218.655 -456.54 162.047 -63.9439 216.043 -124.708 -113.065 127.015 52.7834 GPRESSURE: 401450 297.382 -285.74 131.955 -63.2616 188.664 -165.561 -96.4906 191.571 11.55 PRESSAVG: 401450 58.581 -352.239 376.426 -14.6225 -23.6333 -335.886 -124.692 -164.699 -65.2802 GPRESSAVG: 401450 61.5925 -356.875 372.72 -3.73783 -30.6419 -344.969 -136.719 -150.311 -61.2728 ENERGY: 401450 2733.7076 12124.8131 6321.0931 259.3804 -121752.6906 1820.1176 741.3092 0.0000 30734.9389 -67017.3307 299.2922 -66795.5437 -66817.0698 301.6506 162.4938 165.8653 458735.1126 -10.1108 -10.1074 TCL: membrane dimensions at step 150500: {16.4297412945 -15.2545029236} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5281 5284 5329 5416 5422 5470 5482 5533 5740 5746 5800 5827 5836 9852 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14880 14925 14982 15345 15633 15780 15804 15828 15870 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 19837 20485 20539 20545 20818 21124 23800 25804 25921 26197 27220 27397 28159 28861 28984 30702 30834 30867 30921 30945 32708 34717 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5347 9906 9939 10113 10188 10350 10353 10383 10545 10590 10698 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15387 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37693 38086 38197 39331 39715 43387 43858 45196 45592 TCL: Reassign waters to push at step: 150500 PRESSURE: 401500 -213.022 -234.81 -85.406 -149.13 -366.905 -5.1369 26.4553 188.863 -44.9297 GPRESSURE: 401500 -200.22 -261.745 -83.3526 -168.58 -279.407 -64.6376 114.568 200.593 -86.47 PRESSAVG: 401500 -25.1024 -334.145 135.315 -74.2726 -132.223 -160.38 78.1327 68.7081 110.082 GPRESSAVG: 401500 -23.7704 -327.564 144.789 -72.7149 -123.003 -161.243 79.5484 63.6107 101.503 TIMING: 401500 CPU: 4232.81, 0.0279314/step Wall: 4232.81, 0.0279314/step, 0.779752 hours remaining, 87865 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 401500 2750.0149 12072.4430 6331.6875 260.5593 -121551.0713 1488.3750 723.1353 0.0000 30829.7407 -67095.1157 300.2154 -66880.2194 -66879.0802 301.0129 -208.2855 -188.6990 459368.2803 -15.7478 -15.0899 PRESSURE: 401550 -212.166 294.467 -100.72 5.92519 -264.897 184.058 -101.65 31.3689 -343.543 GPRESSURE: 401550 -218.746 363.03 -90.5794 -40.0207 -259.121 238.045 -204.972 117.472 -264.901 PRESSAVG: 401550 -49.1891 -49.7924 -50.6901 -196.563 -9.5822 59.9608 31.8693 131.374 -36.1032 GPRESSAVG: 401550 -58.2935 -71.3226 -44.6979 -196.508 -6.82649 55.9998 30.7964 138.578 -26.5383 ENERGY: 401550 2824.7903 12060.6855 6337.2840 239.6578 -121601.3530 1558.7563 730.2393 0.0000 30860.9473 -66988.9925 300.5193 -66775.2079 -66769.5326 300.3141 -273.5354 -247.5895 459643.9817 -31.6248 -30.5527 TCL: membrane dimensions at step 150600: {16.4496988744 -15.2988889454} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5179 5281 5284 5329 5416 5422 5470 5482 5533 5737 5740 5746 5800 5827 5836 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10716 10719 11181 14871 14880 14925 14982 15345 15633 15780 15804 15828 15870 15882 15990 16029 16086 16110 16215 16221 18952 19018 19126 19132 19189 19300 19390 19711 19837 20485 20539 20545 20818 21124 23800 25804 25852 25921 26197 26512 27220 27397 28291 28861 28984 30702 30834 30867 30921 30945 32708 34717 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4651 4654 4681 4702 4741 4771 4855 4948 4966 5068 5434 5809 9906 9939 10113 10122 10188 10350 10353 10383 10461 10545 10596 10698 10818 10821 11082 14913 14949 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 23392 24403 24928 24979 25456 25849 26110 26497 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37693 38086 38197 39331 39715 40126 43306 43387 43858 45196 45253 45592 TCL: Reassign waters to push at step: 150600 PRESSURE: 401600 -23.7028 160.45 -198.799 139.889 -23.9158 361.233 -405.765 -88.2961 -699.692 GPRESSURE: 401600 75.7474 174.554 -118.896 38.6322 -42.549 293.702 -367.394 21.4257 -683.918 PRESSAVG: 401600 -45.3908 188.24 -78.3635 -49.4478 11.5722 321.427 -173.572 1.08616 -60.6937 GPRESSAVG: 401600 -31.0595 204.396 -80.9285 -62.5947 -1.27793 328.691 -170.584 3.00587 -61.0371 ENERGY: 401600 2712.9683 11934.1808 6290.2589 268.0171 -121643.1047 1504.3289 715.1680 0.0000 31224.2668 -66993.9160 304.0572 -66780.5617 -66768.3067 302.0197 -249.1037 -216.9064 459385.0051 -31.5041 -31.1248 PRESSURE: 401650 344.309 -40.9938 381.278 168.764 94.8187 635.199 38.9252 255.695 6.87825 GPRESSURE: 401650 320.678 -145.711 357.816 128.485 236.063 626.474 34.3782 417.419 14.1473 PRESSAVG: 401650 -79.5267 4.68033 -12.1392 101.639 119.017 360.732 -293.169 -113.768 -41.6506 GPRESSAVG: 401650 -82.0817 -6.99937 4.99522 97.5462 124.371 350.333 -298.538 -110.951 -42.0781 ENERGY: 401650 2765.3656 12062.4930 6332.3565 255.4205 -122035.0217 1967.4528 709.0177 0.0000 30995.4832 -66947.4323 301.8294 -66730.4953 -66731.5613 301.4255 148.6686 190.2963 458701.1363 -0.7201 0.0705 TCL: membrane dimensions at step 150700: {16.4532120282 -15.2837676441} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4999 5179 5281 5284 5329 5416 5422 5470 5482 5533 5737 5740 5746 5800 5827 5836 9852 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15324 15345 15633 15804 15828 15870 15882 16029 16086 16110 16215 16221 19018 19126 19132 19189 19300 19390 19711 19837 20485 20539 20545 20818 21124 23800 25804 25921 26197 27220 27397 28291 28984 30702 30834 30867 30921 30945 32708 34717 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4651 4654 4681 4702 4771 4855 4948 4966 5068 5434 5809 9906 9939 10113 10122 10188 10350 10353 10383 10461 10590 10596 10698 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 20989 21346 22462 24928 24979 25456 25849 26110 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36657 36723 38086 38197 39331 39715 43306 43387 43858 45196 45253 45592 TCL: Reassign waters to push at step: 150700 PRESSURE: 401700 296.954 -378.957 377.704 -137.667 -176.6 -274.571 298.082 -149.329 301.413 GPRESSURE: 401700 321.589 -307.352 349.031 -131.762 -196.098 -290.839 271.389 57.1306 358.76 PRESSAVG: 401700 -54.8023 -172.491 180.824 137.51 -11.5367 72.2937 -29.5979 -29.3592 -10.1751 GPRESSAVG: 401700 -56.3813 -167.624 169.506 139.381 -9.58949 74.1644 -28.9469 -24.0204 -11.3417 ENERGY: 401700 2735.7984 12169.1907 6334.6753 256.1356 -121842.4031 1801.5473 719.1248 0.0000 30869.3213 -66956.6096 300.6008 -66740.8618 -66734.4410 301.5931 140.5893 161.4169 459517.3765 -25.5047 -25.7708 PRESSURE: 401750 -176.297 -109.407 90.8317 -37.3303 -75.7116 -355.6 85.5931 100.234 -453.319 GPRESSURE: 401750 -57.0175 -219.717 36.0573 67.6176 -112.345 -415.84 17.5467 128.806 -478.903 PRESSAVG: 401750 -9.32908 -100.642 93.0964 46.0836 85.5416 -342.97 73.3007 -30.5915 83.3068 GPRESSAVG: 401750 -2.73899 -94.0221 96.4149 47.7774 72.781 -338.687 71.2067 -35.8977 87.6004 ENERGY: 401750 2719.3304 12200.8544 6349.3954 256.0832 -121546.4617 1569.6599 722.2059 0.0000 30847.5503 -66881.3820 300.3888 -66664.9485 -66664.7265 301.8254 -235.1091 -216.0883 459566.8987 53.1731 52.5475 TCL: membrane dimensions at step 150800: {16.3985127666 -15.3059806884} TCL: Waters to push Up: 4435 4456 4594 4630 4834 4840 4900 4999 5179 5281 5284 5329 5416 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 9852 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15345 15633 15780 15804 15828 15870 15882 16029 16086 16110 16215 16221 18952 19126 19189 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21124 23800 25804 25921 26197 27220 27397 28984 30702 30867 30921 30945 32708 34717 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4480 4585 4651 4654 4681 4702 4771 4855 4948 4966 5068 5347 5809 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10590 10596 10698 10818 10821 11082 14913 14955 14994 15045 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19357 19411 19558 19678 19717 19744 19813 19861 19876 20764 20989 21346 22462 24403 24928 24979 25456 25849 25924 26110 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37693 38086 38197 39331 39715 43387 43858 45196 45202 45253 45592 TCL: Reassign waters to push at step: 150800 PRESSURE: 401800 555.907 -248.341 -206.014 -276.925 -61.027 -80.0315 -140.101 202.177 -195.415 GPRESSURE: 401800 622.836 -199.888 -220.149 -156.997 8.86013 -153.212 29.3066 232.004 -254.014 PRESSAVG: 401800 20.529 88.7312 -137.997 99.2419 -11.2882 -356.274 -141.813 31.7896 -30.8279 GPRESSAVG: 401800 21.8007 90.342 -138.035 93.9102 -5.19443 -359.826 -129.571 42.7963 -31.6368 ENERGY: 401800 2764.0809 12120.6240 6283.1498 267.2965 -121924.8999 1910.4675 740.3650 0.0000 30962.5847 -66876.3314 301.5090 -66660.0886 -66659.9720 301.3690 99.8217 125.8941 459695.0277 -7.1957 -5.0102 PRESSURE: 401850 -144.232 -56.4126 -123.596 51.1383 -463.078 310.705 -98.47 83.9922 228.655 GPRESSURE: 401850 -134.641 -112.017 -333.507 41.8524 -423.939 234.84 -162.952 140.096 318.957 PRESSAVG: 401850 50.5951 145.499 -240.082 176.462 -2.64216 15.7695 -229.004 34.3262 9.50025 GPRESSAVG: 401850 47.4605 131.907 -247.144 185.437 3.32499 26.5022 -223.757 27.0926 3.56258 ENERGY: 401850 2720.0960 12136.3174 6365.5740 241.1131 -121773.2573 1694.3580 716.2817 0.0000 30993.3770 -66906.1401 301.8089 -66695.0564 -66675.4543 301.1744 -126.2183 -79.8743 459829.6572 19.1511 18.1160 TCL: membrane dimensions at step 150900: {16.3748678165 -15.2457110568} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4900 4972 4999 5179 5281 5284 5329 5416 5422 5470 5482 5533 5611 5740 5800 5827 5836 9852 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15324 15345 15633 15780 15804 15828 15870 15882 15990 16029 16086 16110 16215 16221 18952 19018 19126 19132 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 23800 25804 25921 27220 27397 30702 30867 30921 30945 32708 34717 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4651 4654 4681 4702 4771 4777 4855 4948 4966 5068 5347 5809 9876 9906 9939 10113 10122 10188 10320 10350 10353 10383 10461 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 20989 21346 22462 24928 24979 25456 25849 26110 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 36588 36657 36723 37693 38086 38197 39331 39715 40126 43387 43858 45196 45592 TCL: Reassign waters to push at step: 150900 PRESSURE: 401900 -102.377 153.753 -457.852 283.542 -372.263 175.357 -392.737 -163.814 377.179 GPRESSURE: 401900 -8.32133 20.9455 -447.179 370.897 -336.875 219.859 -439.955 -134.991 345.367 PRESSAVG: 401900 80.8571 -56.2627 -195.29 42.5789 -36.1773 374.484 -216.823 40.7454 4.0504 GPRESSAVG: 401900 79.5504 -61.7927 -193.703 38.3756 -43.7872 373.978 -231.194 31.3186 12.6731 ENERGY: 401900 2680.1811 11997.8979 6356.5508 245.7244 -121908.1959 1948.0880 721.9734 0.0000 30993.8694 -66963.9108 301.8137 -66746.7063 -66751.6364 301.3587 -32.4872 0.0567 459990.0142 16.2434 16.1454 PRESSURE: 401950 -4.3158 5.00874 -102.057 194.48 402.529 -29.7943 -41.6559 -245.714 -275.497 GPRESSURE: 401950 82.6096 -76.5973 96.409 313.635 375.996 17.1902 -85.6652 -263.113 -221.518 PRESSAVG: 401950 24.5355 26.8674 -108.911 204.376 -97.6677 262.723 -14.981 -48.1013 34.0137 GPRESSAVG: 401950 29.359 30.2717 -106.541 210.955 -100.059 255.292 -10.986 -36.573 31.2686 ENERGY: 401950 2891.9326 11967.5505 6317.4120 251.3146 -122141.3138 2006.7885 702.4134 0.0000 30988.8296 -67015.0725 301.7646 -66801.8434 -66790.1381 301.7747 40.9055 79.0290 460121.7171 -13.0395 -13.1437 TCL: membrane dimensions at step 151000: {16.397507119 -15.2611653068} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4972 4999 5020 5179 5281 5284 5329 5416 5422 5470 5482 5533 5611 5740 5800 5827 5836 9852 9858 9882 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15633 15804 15828 15870 15882 15990 16029 16086 16110 16215 16221 18952 19018 19126 19132 19189 19300 19390 19636 19711 19837 20071 20485 20539 20545 20818 21124 23800 25804 25921 27220 27397 30702 30834 30867 30921 30945 32708 34717 36720 40930 43003 43939 44644 45778 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4966 5068 5221 5347 5809 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10590 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15552 15615 15825 15876 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 20989 21346 22462 24403 24928 24979 25456 25849 25924 26110 27346 28240 28519 30876 30882 32765 32855 32894 34603 34726 34732 34762 36588 36657 37606 37693 38086 38197 39331 39715 40126 43387 43858 45196 45202 TCL: Reassign waters to push at step: 151000 PRESSURE: 402000 -88.0534 -243.8 362.897 -97.8022 537.287 230.187 240.79 230.289 82.6618 GPRESSURE: 402000 -75.7809 -254.395 303.113 -117.507 495.526 171.608 95.9276 29.2809 67.6624 PRESSAVG: 402000 -0.0827204 -113.47 69.4527 62.4432 0.479035 204.596 46.5468 115.742 -13.7268 GPRESSAVG: 402000 -2.35713 -112.117 69.226 56.3154 6.59416 207.355 48.3428 102.995 -18.8919 TIMING: 402000 CPU: 4246.83, 0.0280354/step Wall: 4246.83, 0.0280354/step, 0.77876 hours remaining, 87999 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 402000 2722.3816 11993.1748 6344.4367 246.9993 -121922.6275 1852.6648 742.1091 0.0000 30909.7561 -67111.1051 300.9946 -66896.4277 -66890.2174 301.5574 177.2986 162.4692 460412.9394 -4.4435 -4.8849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 402000 WRITING COORDINATES TO DCD FILE AT STEP 402000 WRITING COORDINATES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 402050 -320.573 -86.3315 -82.729 31.5143 -244.756 -207.906 -193.154 -61.3263 -347.594 GPRESSURE: 402050 -243.693 -100.942 18.5392 -13.7388 -323.341 -162.675 -150.091 122.267 -278.212 PRESSAVG: 402050 14.9167 -221.595 138.592 -108.631 -37.5193 -24.5695 -20.2026 88.3626 -72.2749 GPRESSAVG: 402050 21.1021 -222.352 129.881 -111.737 -46.404 -25.7584 -15.1815 98.3853 -68.3535 ENERGY: 402050 2782.6090 12030.2277 6314.1168 226.1620 -121761.1997 1583.4254 741.0264 0.0000 30929.6745 -67153.9578 301.1885 -66940.4920 -66930.5447 300.2924 -304.3079 -281.7487 460180.6756 -31.6258 -31.2185 TCL: membrane dimensions at step 151100: {16.3701259883 -15.2388094708} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4972 4999 5179 5281 5284 5329 5416 5422 5470 5482 5533 5611 5740 5800 5827 5836 9852 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10716 10719 11181 14871 14880 14925 14982 15633 15804 15828 15870 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20485 20539 20818 21124 21766 23800 25804 25921 27220 27397 28159 28861 30702 30834 30867 30921 30945 32708 34717 36720 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4651 4654 4681 4771 4855 4966 5068 5182 5434 5809 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10590 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 24403 24928 24979 25456 25849 25924 26110 27346 28240 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 37606 37693 38086 38197 39331 39715 43387 43858 45196 TCL: Reassign waters to push at step: 151100 PRESSURE: 402100 11.3722 84.0194 -45.2469 -18.8866 431.271 5.69775 116.803 153.635 -53.1936 GPRESSURE: 402100 -35.7628 47.4638 -70.436 -47.4938 516.36 -41.3878 93.089 118.841 -29.7668 PRESSAVG: 402100 -8.27196 113.119 -43.3455 170.352 15.96 -171.82 -2.76435 -8.17452 33.277 GPRESSAVG: 402100 -21.0656 116.702 -35.7197 165.191 18.8155 -167.279 -6.63199 1.22248 41.6562 ENERGY: 402100 2711.9718 12036.8345 6282.7829 247.5749 -122065.2337 1848.6038 732.0700 0.0000 31054.7072 -67150.6885 302.4061 -66934.7775 -66933.8682 301.5770 129.8164 150.2767 458676.8709 13.6550 13.1354 PRESSURE: 402150 -63.009 41.3001 -324.179 -46.0674 42.7002 -185.084 -118.189 -267.637 -349.161 GPRESSURE: 402150 66.7459 82.3072 -301.845 -190.569 29.0967 -177.016 -72.5273 -314.848 -352.573 PRESSAVG: 402150 19.1633 -18.042 -162.953 -166.04 -85.6944 11.2449 53.1761 91.5129 3.88287 GPRESSAVG: 402150 21.1663 -9.05391 -155.247 -166.344 -83.1891 11.701 50.0788 68.4006 -0.424197 ENERGY: 402150 2770.2146 11993.9989 6294.1392 260.8066 -121826.4953 1838.1437 733.8093 0.0000 30737.9159 -67197.4671 299.3212 -66982.9875 -66974.0879 301.1038 -123.1564 -85.5768 458593.0373 -20.8827 -20.8156 TCL: membrane dimensions at step 151200: {16.3303764949 -15.2391780789} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4900 4972 4999 5179 5281 5284 5329 5416 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 9852 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10716 10719 11181 14871 14880 14925 14982 15345 15633 15804 15870 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19300 19390 19711 19837 20485 20539 20818 21124 21766 23800 25804 25921 26197 27220 27397 28144 28159 30702 30834 30867 30921 30945 34717 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4651 4654 4681 4771 4777 4855 4948 4966 5068 5182 5221 5434 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 24403 24928 24979 25456 25849 26110 27346 28240 28519 30876 30882 32765 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38677 39331 39715 43387 43858 45196 45202 45253 TCL: Reassign waters to push at step: 151200 PRESSURE: 402200 -96.0104 -244.842 -208.427 -69.5414 -95.5922 275.031 -151.561 129.359 11.5558 GPRESSURE: 402200 -230.431 -229.551 -324.438 114.304 58.9741 398.556 -196.063 123.503 27.7801 PRESSAVG: 402200 -31.4468 -93.8186 -194.46 -93.0412 48.9729 146.285 -60.939 27.6333 -21.9675 GPRESSAVG: 402200 -27.0799 -90.6973 -191.025 -83.5584 43.2776 150.026 -57.4338 32.192 -24.1718 ENERGY: 402200 2797.2879 12001.0822 6308.5930 232.7636 -122086.8911 1769.0351 739.8209 0.0000 31116.6508 -67121.6577 303.0093 -66907.9315 -66898.6823 301.3922 -60.0156 -47.8922 457219.3245 -1.4804 -2.6581 PRESSURE: 402250 -445.459 45.7507 -158.479 357.492 -393.264 -30.1115 -69.6942 -72.776 463.381 GPRESSURE: 402250 -304.871 -67.3816 -48.5717 366.817 -456.509 -214.129 -299.221 -24.1151 490.842 PRESSAVG: 402250 -94.6176 -193.748 -176.017 111.414 -35.4596 249.914 -77.0379 159.987 -13.7021 GPRESSAVG: 402250 -100.307 -208.665 -189.488 116.444 -32.3514 245.669 -73.6629 177.334 -13.9832 ENERGY: 402250 2740.9372 12078.4032 6300.7662 254.0461 -122038.3535 1762.9592 716.5798 0.0000 30970.6471 -67214.0147 301.5875 -66997.7216 -66996.2760 301.9345 -125.1138 -90.1795 456784.9525 -47.9265 -48.8804 TCL: membrane dimensions at step 151300: {16.3123004189 -15.2204282946} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4972 5179 5281 5284 5329 5416 5422 5470 5482 5533 5611 5737 5740 5800 5827 5836 9852 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15345 15633 15804 15828 15870 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20485 20539 20545 20818 21124 21766 23800 25804 25921 26197 27220 27397 28144 28159 28291 30702 30867 30921 30945 32708 34717 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 5068 5347 5434 5716 5809 9876 9906 9939 10113 10122 10188 10320 10350 10353 10383 10461 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15825 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 24928 24979 25456 25849 25924 26110 26497 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38677 39331 39715 43387 43858 44932 45202 TCL: Reassign waters to push at step: 151300 PRESSURE: 402300 -19.0603 -88.4053 178.631 323.395 -396.2 -314.924 44.9412 -245.142 127.313 GPRESSURE: 402300 50.7696 -125.871 57.8641 333.925 -351.415 -369.488 39.0179 -266.072 116.957 PRESSAVG: 402300 20.8085 -147.292 -114.227 168.327 -6.86081 -193.269 -109.981 -96.4992 67.7222 GPRESSAVG: 402300 21.9888 -141.918 -109.619 156.921 -0.942559 -200.351 -126.757 -100.677 64.3812 ENERGY: 402300 2789.4713 12048.0961 6352.5827 255.6253 -121906.2788 1755.8016 720.0233 0.0000 30819.7211 -67164.9573 300.1178 -66946.9054 -66953.7316 300.3911 -95.9824 -61.2294 457319.7591 27.2233 28.4758 PRESSURE: 402350 548.288 -273.621 439.323 113.497 322.538 -179.43 14.5792 -259.117 -174.209 GPRESSURE: 402350 518.598 -200.245 358.318 95.9325 320.802 -35.7142 -40.4086 -301.556 -111.832 PRESSAVG: 402350 -26.1254 -102.084 222.659 337.576 49.2039 -178.192 -113.941 -185.543 19.0464 GPRESSAVG: 402350 -30.2741 -90.4741 212.035 342.674 51.2806 -180.392 -101.892 -182.98 17.3172 ENERGY: 402350 2822.5639 12062.1378 6362.0258 235.5345 -122211.4585 1889.2050 728.5860 0.0000 30770.7469 -67340.6586 299.6409 -67121.5837 -67131.4468 300.5026 232.2060 242.5227 457846.3297 14.0416 12.7745 TCL: membrane dimensions at step 151400: {16.347175287 -15.1940215002} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4972 4999 5179 5281 5284 5416 5422 5470 5482 5533 5611 5713 5737 5740 5800 5827 5836 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14880 14925 15240 15345 15633 15804 15870 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20485 20539 20545 20818 21124 21766 23452 23800 25804 25852 25921 27220 27397 28144 28159 28291 28861 30702 30867 30921 30945 32708 34717 36720 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 5068 5182 5323 5347 5434 5809 9876 9906 9939 10113 10188 10350 10353 10383 10461 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15471 15486 15489 15522 15552 15615 15849 16032 16068 16077 16083 18982 19000 19030 19060 19177 19246 19276 19357 19411 19558 19678 19717 19744 19771 19813 20764 20989 21346 22462 24928 24979 25456 25849 25924 26110 27346 28240 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38677 39331 39715 40126 43387 43858 44932 45196 45202 TCL: Reassign waters to push at step: 151400 PRESSURE: 402400 -281.649 194.764 -4.87721 166.427 -153.209 -50.5816 -273.097 -136.758 -47.2495 GPRESSURE: 402400 -187.612 187.031 102.44 170.321 -222.203 -86.8704 -118.523 -329.29 -10.726 PRESSAVG: 402400 -37.2419 20.6202 270.439 201.652 37.5379 -222.236 -98.6808 -286.36 -18.5669 GPRESSAVG: 402400 -28.4886 24.5164 280.012 201.421 28.9791 -224.173 -107.129 -299.143 -21.4461 ENERGY: 402400 2788.8110 12124.7372 6290.7387 247.4416 -121941.2848 1639.1770 703.7491 0.0000 30642.1894 -67504.4409 298.3891 -67286.7589 -67291.6078 300.5244 -160.7027 -140.1806 458319.7148 -6.0903 -6.9852 PRESSURE: 402450 557.739 -169.169 -15.6818 -504.783 257.254 223.876 -2.20062 15.8705 -496.83 GPRESSURE: 402450 425.657 -192.029 1.52529 -313.732 336.785 234.642 -33.3191 52.2585 -370.726 PRESSAVG: 402450 65.4754 172.911 181.888 -64.5462 108.457 228.958 47.4343 51.6447 37.4336 GPRESSAVG: 402450 63.4738 158.453 180.542 -65.9902 110.944 226.006 46.93 59.6109 43.4744 ENERGY: 402450 2771.9849 12137.4635 6257.6431 246.0042 -121938.4802 1676.2194 711.9800 0.0000 30694.8938 -67442.2913 298.9023 -67223.1149 -67236.4905 299.3420 106.0544 130.5720 458295.2721 70.4554 72.6306 TCL: membrane dimensions at step 151500: {16.3140807873 -15.115265529} TCL: Waters to push Up: 4435 4456 4594 4630 4834 4840 4900 4999 5179 5281 5284 5416 5422 5470 5482 5533 5611 5713 5737 5740 5800 5827 5836 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15345 15633 15804 15870 15882 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19270 19300 19390 19636 19711 19837 20071 20485 20539 20818 21124 21766 23800 25804 25852 27397 28159 28291 30702 30834 30867 30921 30945 32708 32819 34717 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4777 4855 4966 5068 5182 5323 5434 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10590 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19558 19678 19717 19744 19771 19813 19834 19876 20764 21346 22462 24928 24979 25456 25849 25924 26110 26368 27346 28240 28519 30792 30876 30882 32765 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38677 39331 39715 40126 43387 43858 44932 45202 TCL: Reassign waters to push at step: 151500 PRESSURE: 402500 -169.359 169.118 -480.72 132.343 83.8307 -103.65 -65.9522 74.8041 244.664 GPRESSURE: 402500 -155.763 258.796 -539.904 85.5144 100.934 -40.5066 29.8217 -36.6123 258.423 PRESSAVG: 402500 -67.0858 178.999 -238.902 3.0897 -30.4871 395.461 -16.7406 269.429 37.9642 GPRESSAVG: 402500 -66.1652 189.832 -233.764 1.42207 -28.4086 414.766 -11.7212 258.24 41.1986 TIMING: 402500 CPU: 4260.82, 0.0279896/step Wall: 4260.82, 0.0279896/step, 0.773602 hours remaining, 87859 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 402500 2760.9961 12015.1876 6290.3293 248.3179 -122178.1938 1822.9387 721.2062 0.0000 30844.9378 -67474.2802 300.3634 -67259.3120 -67253.5139 300.0859 53.0453 67.8648 458631.4938 -19.8696 -17.7917 PRESSURE: 402550 -451.59 -25.682 -503.025 243.03 -224.286 -124.152 -313.712 -78.0532 -315.197 GPRESSURE: 402550 -323.521 -101.369 -340.369 251.611 -159.617 -125.767 -332.253 -130.998 -441.676 PRESSAVG: 402550 -54.1696 36.3055 -383.838 189.733 7.3928 -32.4712 -80.5412 190.601 -4.10907 GPRESSAVG: 402550 -50.814 43.8911 -391.049 186.428 7.18461 -43.1085 -83.622 186.555 -5.46712 ENERGY: 402550 2778.0166 11856.3647 6313.9470 239.9393 -121927.0681 1682.3999 671.9253 0.0000 30860.5389 -67523.9364 300.5153 -67309.4856 -67303.6523 299.3492 -330.3576 -308.2711 458271.4604 -16.9619 -16.3655 TCL: membrane dimensions at step 151600: {16.2952967191 -15.133564801} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4999 5179 5281 5284 5416 5422 5470 5482 5533 5611 5713 5737 5740 5800 5827 5836 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14925 14982 15345 15633 15804 15870 15990 16029 16110 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20545 20818 21124 21766 23452 23800 25804 25921 27397 28159 30702 30867 30921 30945 32708 34717 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 5068 5182 5323 5434 9876 9906 9939 10113 10122 10188 10350 10353 10383 10455 10461 10545 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19558 19678 19717 19744 19771 19813 19876 20764 20989 21346 22462 24928 24979 25393 25456 25849 26110 27346 28240 28519 30876 30882 32765 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38677 38833 39331 39715 40126 43387 43858 44932 45202 TCL: Reassign waters to push at step: 151600 PRESSURE: 402600 329.281 -83.5163 60.3368 56.5321 117.394 -251.913 10.3931 -157.55 462.051 GPRESSURE: 402600 243.021 -78.933 34.936 34.6076 229.168 -239.607 -118.009 16.7062 495.935 PRESSAVG: 402600 67.6958 -78.9425 -326.636 141.517 33.947 71.4573 -232.994 103.47 -7.74289 GPRESSAVG: 402600 65.8455 -88.2622 -330.688 152.25 37.0824 71.2216 -231.327 97.7338 -12.5944 ENERGY: 402600 2710.3266 11925.3360 6313.1738 240.7846 -122080.3864 1936.9533 702.1274 0.0000 30737.6981 -67513.9866 299.3191 -67304.0924 -67282.3109 299.5865 302.9087 322.7080 457345.6206 31.3000 30.1112 PRESSURE: 402650 -80.7773 -457.399 278.145 -485.821 -38.2328 193.002 273.154 122.927 281.924 GPRESSURE: 402650 53.4829 -437.064 323.864 -396.305 -2.50108 224.402 258.381 132.352 117.117 PRESSAVG: 402650 77.3067 -281.353 -2.04245 -232.248 19.6174 -26.2295 34.2198 33.3308 -122.972 GPRESSAVG: 402650 66.7416 -280.912 -0.888881 -226.501 24.3779 -37.0114 27.5107 52.3523 -117.356 ENERGY: 402650 2744.5161 11931.1789 6379.7573 255.3362 -122028.0618 1789.1424 742.5737 0.0000 30757.2334 -67428.3238 299.5093 -67213.9045 -67210.9407 298.8879 54.3046 56.0329 457655.9108 -8.6828 -8.7455 TCL: membrane dimensions at step 151700: {16.3176365571 -15.1525316524} TCL: Waters to push Up: 4435 4594 4630 4834 4840 4900 4999 5179 5281 5284 5416 5422 5470 5482 5611 5713 5740 5800 5827 5836 9852 9858 9918 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10671 10719 11181 14871 14880 14925 14982 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20071 20485 20539 20545 20818 21124 21766 23800 25804 27397 28159 30702 30867 30921 30945 32708 34717 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4771 4777 4855 4966 5068 5323 5434 5584 5716 9876 9906 9939 10113 10122 10188 10350 10353 10383 10461 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15549 15552 15615 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19357 19558 19678 19717 19744 19771 19813 19876 20764 20989 21346 24928 24979 25393 25456 25849 26110 27346 28240 28519 30876 30882 32765 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38833 39331 39715 40126 43387 43858 44932 45202 TCL: Reassign waters to push at step: 151700 PRESSURE: 402700 -53.2599 -222.734 611.9 -387.588 -166.893 402.988 605.6 454.625 -64.7902 GPRESSURE: 402700 -68.6506 -300.63 539.08 -527.894 -206.69 375.155 620.651 336.026 -15.6564 PRESSAVG: 402700 -44.0071 -93.3085 99.7178 -196.802 3.04829 264.078 83.3931 206.035 27.1848 GPRESSAVG: 402700 -44.1669 -98.575 97.5579 -200.485 0.165489 261.418 88.6428 203.719 26.0975 ENERGY: 402700 2739.2912 12057.8562 6351.9121 245.4487 -122226.3240 1844.0308 735.8877 0.0000 30762.4802 -67489.4171 299.5604 -67274.5619 -67271.4368 300.2704 -94.9812 -96.9989 457954.2508 -4.5913 -5.9680 PRESSURE: 402750 -189.829 152.038 -235.238 153.081 -28.0111 73.3922 -160.487 115.86 190.895 GPRESSURE: 402750 -70.3343 158.577 -290.73 234.521 0.93045 162.144 -202.637 20.5491 157.352 PRESSAVG: 402750 22.0234 66.1325 177.361 -21.4459 -21.4362 80.4125 239.225 241.37 -48.5729 GPRESSAVG: 402750 28.57 82.2985 176.947 -30.9708 -22.8028 97.136 236.509 227.843 -55.0414 ENERGY: 402750 2751.0374 12134.2152 6325.0375 236.5788 -122364.5093 1917.7698 744.5128 0.0000 30640.0688 -67615.2891 298.3684 -67393.9431 -67415.4268 299.6562 -8.9817 29.3162 457962.8838 -15.9952 -16.4247 TCL: membrane dimensions at step 151800: {16.3857864318 -15.1197436389} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4999 5281 5284 5329 5416 5422 5470 5482 5611 5713 5740 5800 5827 5836 9852 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10671 10719 11181 14871 14925 15633 15804 15828 15870 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21124 21766 23800 25804 27397 28159 28861 30702 30867 30921 30945 32708 34717 36558 36642 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5221 5584 9876 9906 9939 10113 10122 10188 10320 10350 10353 10383 10455 10461 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15549 15615 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19771 19813 19861 19876 20764 21346 24928 24979 25393 25456 25849 26110 27346 28240 28519 30876 30882 32765 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 39331 39715 40126 43387 43858 TCL: Reassign waters to push at step: 151800 PRESSURE: 402800 146.699 -3.73914 303.38 102.596 63.0897 137.293 462.87 36.7952 199.165 GPRESSURE: 402800 139.884 -107.548 206.078 61.0488 102.932 106.145 422.538 54.29 255.258 PRESSAVG: 402800 12.4178 -89.8123 -65.1796 -26.1994 -110.622 104.373 101.262 84.7836 7.47713 GPRESSAVG: 402800 10.6062 -95.7667 -65.4015 -18.9 -115.595 101.319 92.2612 96.0863 6.82297 ENERGY: 402800 2878.6517 11923.5617 6364.8336 254.5809 -122343.3784 1804.8371 715.5003 0.0000 30828.4070 -67573.0062 300.2024 -67360.6451 -67352.9885 299.4702 136.3179 166.0246 457255.6759 -30.2423 -32.7220 PRESSURE: 402850 -45.257 -129.371 -210.68 63.2088 -498.5 -254.596 -75.9254 -110.886 -451.201 GPRESSURE: 402850 9.81514 27.6698 -214.094 58.2907 -454.649 -252.196 -16.3098 -194.193 -459.967 PRESSAVG: 402850 14.7277 -15.393 -108.633 138.859 -63.1287 -30.2342 -14.4612 22.8148 52.4891 GPRESSAVG: 402850 10.5987 -15.2766 -100.912 116.078 -62.7946 -34.3041 -9.02188 24.0404 47.7197 ENERGY: 402850 2848.4365 11927.8755 6316.2568 250.7874 -122307.8044 1860.3423 746.9029 0.0000 30721.0030 -67636.2001 299.1565 -67422.8155 -67418.7528 299.7313 -331.6527 -301.6004 458163.7825 1.3627 -1.4921 TCL: membrane dimensions at step 151900: {16.3847857141 -15.1608223906} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 4972 5086 5281 5284 5329 5416 5422 5470 5482 5611 5713 5737 5740 5800 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 15345 15633 15804 15870 15990 16029 16086 16110 16215 16221 18952 19126 19132 19300 19390 19711 19837 20071 20485 20539 20545 20818 21766 23452 23800 25804 25921 27397 28159 28291 30702 30867 30921 30945 32708 34717 36558 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5434 5716 9876 9906 9939 10113 10122 10188 10320 10350 10353 10383 10461 10596 10698 10722 10818 10821 11004 11082 14913 14949 14955 14994 15066 15150 15288 15357 15387 15420 15471 15486 15489 15522 15549 15615 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19357 19411 19558 19678 19717 19744 19771 19813 19861 19876 20764 21346 22978 24928 24979 25393 25456 25849 26110 27346 28240 28519 30792 30876 30882 32855 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 39331 39715 40126 43306 43387 43858 TCL: Reassign waters to push at step: 151900 PRESSURE: 402900 12.1173 -406.685 -128.026 -291.69 -95.8681 35.4343 -259.574 277.41 -620.246 GPRESSURE: 402900 -90.7426 -250.252 12.5017 -239.276 59.5689 144.473 -348.737 324.593 -553.722 PRESSAVG: 402900 -44.1636 -88.1856 -134.035 66.1186 83.165 -54.4636 -96.4659 154.873 50.7003 GPRESSAVG: 402900 -43.8808 -85.7182 -139.971 80.7044 83.1675 -53.8611 -101.724 154.209 51.7553 ENERGY: 402900 2763.8327 11979.3808 6352.2936 248.0080 -122258.0721 1714.8896 752.5501 0.0000 30655.3734 -67791.7439 298.5174 -67579.5368 -67573.6831 299.2380 -234.6655 -194.9653 458036.2540 29.9006 30.3474 PRESSURE: 402950 -357.93 212.745 53.8886 244.062 -235.468 -12.6206 -347.269 -55.5069 -427.217 GPRESSURE: 402950 -404.667 199.304 133.925 129.02 -114.304 -55.6888 -240.509 -97.6412 -435.599 PRESSAVG: 402950 55.4155 -165.446 91.999 -115.058 15.5267 73.8793 -194.566 152.075 -26.6652 GPRESSAVG: 402950 45.866 -173.347 94.9097 -123.372 23.877 87.746 -197.111 135.933 -21.4327 ENERGY: 402950 2747.5768 11857.7987 6299.4326 248.7214 -122003.3973 1633.8661 748.2903 0.0000 30608.6354 -67859.0761 298.0623 -67650.3707 -67632.4563 297.9164 -340.2049 -318.1899 458716.7687 14.7590 16.1034 TCL: membrane dimensions at step 152000: {16.3968439876 -15.2057605046} TCL: Waters to push Up: 4594 4630 4834 4840 4900 4972 5086 5281 5284 5416 5422 5470 5482 5611 5713 5737 5740 5800 5827 5836 9858 9918 9990 10047 10050 10062 10140 10224 10245 10275 10332 10413 10479 10671 10719 11181 14871 14880 14925 15345 15633 15804 15828 15870 15990 16029 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20545 20818 21766 23452 23800 25804 25921 27397 28159 28861 30702 30867 30921 30945 32819 34717 36558 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4585 4624 4651 4654 4681 4702 4741 4771 4855 4948 4966 5068 5716 5809 9876 9906 9939 10113 10122 10152 10188 10320 10350 10353 10383 10461 10596 10698 10722 10818 10821 11004 11082 14913 14949 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15549 15615 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19357 19558 19678 19717 19744 19771 19813 19876 20764 21346 24928 24979 25393 25456 25849 26110 27346 28240 28519 30792 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 39331 39715 40126 43387 43858 44932 TCL: Reassign waters to push at step: 152000 PRESSURE: 403000 -56.4857 321.151 607.938 176.519 119.798 137.245 165.416 -194.182 -215.118 GPRESSURE: 403000 -11.0725 473.433 623.17 197.321 120.945 263.314 158.542 -168.486 -128.495 PRESSAVG: 403000 68.3296 64.3975 433.533 27.4637 -30.125 288.177 -2.69635 60.6198 113.273 GPRESSAVG: 403000 81.256 68.8787 438.083 28.5916 -32.4208 276.994 7.19105 74.1322 102.276 TIMING: 403000 CPU: 4274.78, 0.0279145/step Wall: 4274.78, 0.0279145/step, 0.76765 hours remaining, 88005 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 403000 2703.1924 12042.5142 6338.0938 248.8958 -122640.2225 2093.4876 741.4096 0.0000 30746.6957 -67725.9334 299.4067 -67511.3321 -67516.2341 297.9811 -50.6021 -6.2076 458784.1633 50.4924 50.3703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 403000 WRITING COORDINATES TO DCD FILE AT STEP 403000 WRITING COORDINATES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 403050 -91.6789 330.821 186.209 175.674 -201.39 -63.5143 24.5045 -97.9657 117.161 GPRESSURE: 403050 -100.78 290.857 242.126 165.175 -111.215 -99.2176 -66.122 -117.721 127.989 PRESSAVG: 403050 -24.4298 220.088 316.028 85.3432 -22.5502 190.8 -23.791 10.3246 6.79993 GPRESSAVG: 403050 -32.3689 228.03 315.254 86.4189 -18.1952 200.777 -31.8125 12.8222 9.94613 ENERGY: 403050 2699.9510 12014.6609 6281.2640 252.8392 -122453.6827 2180.1749 716.9749 0.0000 30548.0864 -67759.7314 297.4727 -67541.4941 -67559.2468 298.9685 -58.6361 -28.0021 459353.2583 -13.3934 -13.5393 TCL: membrane dimensions at step 152100: {16.4139416339 -15.1848580729} TCL: Waters to push Up: 4456 4594 4630 4834 4840 5281 5284 5416 5422 5482 5533 5611 5713 5737 5740 5800 5827 5836 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16215 16221 18952 19126 19132 19270 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 21766 23452 23800 25804 26512 27397 28159 28861 30702 30867 30921 30945 32708 34717 36558 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5221 5323 5347 5716 9876 9906 9939 10113 10122 10152 10188 10320 10353 10383 10545 10590 10698 10722 10818 11082 14913 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19357 19558 19678 19717 19744 19813 19876 20764 21346 24403 24928 24979 25393 25456 25849 26110 26368 27346 28240 28519 30792 30876 30882 32822 34603 34726 34732 34762 34780 36588 36657 36723 37099 37606 37693 38086 38197 38677 39331 39715 40126 40234 43387 43858 44932 TCL: Reassign waters to push at step: 152100 PRESSURE: 403100 264.542 0.377184 -328.534 -274.417 5.98197 76.5926 -177.984 241.75 563.948 GPRESSURE: 403100 395.45 164.055 -253.421 -352.933 -28.142 44.9343 -347.566 217.72 579.914 PRESSAVG: 403100 59.7537 148.298 -33.9201 -31.0016 -28.1482 -51.8173 -30.2776 25.1399 -21.218 GPRESSAVG: 403100 65.4369 147.542 -34.3355 -30.732 -26.7336 -60.7117 -38.8344 34.5737 -24.216 ENERGY: 403100 2741.4956 12053.7530 6304.4789 253.2719 -122326.4960 1943.3473 731.8057 0.0000 30638.5470 -67659.7966 298.3536 -67441.3574 -67457.3629 298.7226 278.1572 315.7407 458370.6729 3.4625 4.8291 PRESSURE: 403150 159.125 -12.3226 77.9467 -198.566 165.579 -65.161 131.864 227.339 110.702 GPRESSURE: 403150 106.906 -143.74 112.75 -92.5398 271.435 -64.2533 258.127 311.26 89.4274 PRESSAVG: 403150 -15.51 149.922 -171.785 -89.9827 -15.6053 -112.264 -75.1821 130.625 -102.414 GPRESSAVG: 403150 -22.2863 140.77 -167.122 -93.4725 -20.6937 -107.743 -67.2618 130.399 -98.924 ENERGY: 403150 2729.3959 11921.1728 6340.9635 254.8525 -122172.0455 1920.0546 733.5806 0.0000 30749.1880 -67522.8374 299.4310 -67309.9629 -67307.1164 298.9686 145.1352 155.9228 458743.4348 -44.5099 -47.3013 TCL: membrane dimensions at step 152200: {16.4419414854 -15.176920817} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4900 5281 5284 5329 5416 5422 5482 5533 5713 5740 5800 5827 5836 9858 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14925 14982 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 21766 23800 25804 26512 27397 28159 28861 30702 30867 30921 30945 32708 34717 36558 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4771 4777 4855 4948 4966 5068 5221 5347 9876 9906 9939 10101 10113 10122 10188 10320 10350 10353 10383 10461 10590 10698 10722 10818 10821 10878 11082 14913 14949 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19357 19558 19564 19678 19717 19744 19813 19876 20764 21346 24928 24979 25393 25456 25849 26110 26368 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38440 39331 39715 40126 40234 43387 43858 44932 45196 TCL: Reassign waters to push at step: 152200 PRESSURE: 403200 400.432 65.6618 100.244 114.674 576.351 -226.865 27.5194 7.96844 -61.3974 GPRESSURE: 403200 364.272 30.8089 201.929 -40.5859 535.564 -171.811 -37.0326 -69.6591 100.932 PRESSAVG: 403200 -3.8598 141.241 124.875 98.588 96.8104 -247.051 66.7796 45.8816 -21.0457 GPRESSAVG: 403200 -8.39598 151.797 131.991 90.5317 99.2789 -236.946 59.3353 36.7638 -23.1372 ENERGY: 403200 2754.8491 11948.0246 6350.5065 249.1348 -122540.0995 2284.7866 713.1385 0.0000 30748.7029 -67490.9565 299.4263 -67278.4169 -67273.0110 299.4056 305.1284 333.5893 458384.2775 23.9683 22.5819 PRESSURE: 403250 312.525 165.588 272.901 121.186 3.84312 -207.07 336.993 34.8414 220.122 GPRESSURE: 403250 273.381 174.487 229.504 199.07 118.166 -140.504 234.631 46.9821 186.063 PRESSAVG: 403250 14.4333 83.3849 97.7129 76.3968 29.8918 -356.76 82.138 -73.9928 70.7156 GPRESSAVG: 403250 18.6739 89.7466 90.2533 76.7092 25.1673 -360.371 77.048 -64.9907 68.8026 ENERGY: 403250 2744.5594 11953.3743 6359.4763 266.2172 -122326.7970 2033.7285 725.4300 0.0000 30865.1946 -67378.8167 300.5606 -67164.0933 -67164.9713 300.2807 178.8300 192.5370 458835.7315 38.3469 37.5480 TCL: membrane dimensions at step 152300: {16.4533478123 -15.1724506906} TCL: Waters to push Up: 4594 4630 4834 4840 4999 5281 5284 5416 5422 5482 5533 5713 5737 5740 5800 5827 5836 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 14871 14925 14967 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 21766 23800 25804 26197 26512 27397 28159 28861 30702 30834 30867 30921 30945 32708 34717 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5068 5323 5716 9876 9906 9939 10101 10113 10122 10152 10188 10320 10353 10383 10455 10461 10545 10590 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 16068 16077 16083 18982 19030 19060 19177 19246 19276 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 24403 24928 24979 25393 25456 25849 26110 26368 27346 27514 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 39331 39715 40126 40234 43306 43387 43858 44932 45196 TCL: Reassign waters to push at step: 152300 PRESSURE: 403300 -187.799 -121.515 207.634 -135.198 -413.6 -117.025 68.8225 -72.5865 -509.366 GPRESSURE: 403300 -250.357 -64.639 178.972 -239.655 -324.628 -74.4253 160.093 -160.559 -437.416 PRESSAVG: 403300 -32.638 31.8808 288.6 50.1284 -27.566 -262.393 225.168 -113.423 -28.0372 GPRESSAVG: 403300 -39.8336 24.3226 282.329 69.2226 -16.4808 -255.406 246.155 -107.53 -27.8577 ENERGY: 403300 2806.9120 12038.7932 6304.3316 231.9056 -122040.3272 1799.2920 720.7208 0.0000 30837.4134 -67300.9585 300.2901 -67078.3516 -67105.3030 300.3456 -370.2550 -337.4671 458276.8288 -29.4137 -28.0574 PRESSURE: 403350 80.8353 15.1315 475.049 -21.9637 379.598 504.125 357.968 77.3075 -119.923 GPRESSURE: 403350 119.862 28.5761 358.668 46.2456 339.903 523.973 306.425 29.2193 -23.15 PRESSAVG: 403350 119.554 -39.1984 286.187 -44.0365 5.25005 269.901 147.961 50.2469 17.8507 GPRESSAVG: 403350 122.371 -42.5996 286.121 -55.9104 -1.82219 261.462 139.987 42.5004 23.5232 ENERGY: 403350 2786.0211 12033.8545 6313.6432 239.1966 -121967.6557 1887.9730 722.6978 0.0000 30788.7755 -67195.4940 299.8165 -66979.1270 -66979.6260 300.8050 113.5033 145.5382 458883.3138 47.5515 48.0239 LDB: TIME 4294.88 LOAD: AVG 2.60237 MAX 2.70019 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.692086 LDB: TIME 4294.89 LOAD: AVG 2.60237 MAX 2.65428 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.692086 TCL: membrane dimensions at step 152400: {16.4234044643 -15.164503005} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5533 5713 5737 5740 5800 5827 5836 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10671 10719 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19432 19636 19711 19837 20071 20485 20539 20545 20818 21124 21766 23800 25804 27397 28159 28861 30702 30834 30867 30921 30945 32708 32819 34717 36720 39217 40930 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4741 4771 4777 4855 4948 4966 5068 5716 9876 9906 9939 10101 10113 10122 10152 10188 10320 10353 10383 10455 10461 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 15825 16032 16068 16077 16083 18982 19030 19060 19195 19276 19333 19357 19411 19558 19564 19678 19717 19744 19813 19876 20764 21346 24928 24979 25456 25849 25924 26110 27346 28240 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 40126 43306 43387 43858 44932 TCL: Reassign waters to push at step: 152400 PRESSURE: 403400 -235.703 149.973 271.274 196.779 -283.905 303.11 255.228 -160.699 378.447 GPRESSURE: 403400 -177.656 -14.3479 282.226 205.737 -236.739 217.039 246.976 -121.129 345.486 PRESSAVG: 403400 -77.2034 57.1784 141.524 57.1747 -1.67896 330.949 71.351 -175.613 -48.2414 GPRESSAVG: 403400 -68.9625 53.429 145.338 65.465 -1.47433 334.142 64.1449 -164.608 -54.0259 ENERGY: 403400 2756.2698 12140.5624 6349.5038 239.6929 -122264.9649 1864.7119 714.2497 0.0000 30992.9870 -67206.9875 301.8051 -66988.8762 -66994.1847 300.7047 -47.0538 -22.9697 458214.2058 -42.3746 -41.4876 PRESSURE: 403450 66.228 42.46 -50.6332 -144.938 37.5288 -426.463 202.717 -571.714 -727.786 GPRESSURE: 403450 106.511 27.9283 -27.1186 -151.088 51.5658 -562.368 283.835 -799.465 -743.106 PRESSAVG: 403450 -10.2685 144.807 51.2956 50.8452 -66.7743 67.7205 190.478 -242.564 28.1773 GPRESSAVG: 403450 -16.2176 149.064 49.8176 45.1424 -71.4134 67.8527 199.18 -258.319 37.6384 ENERGY: 403450 2759.4854 12021.1563 6291.6033 250.6031 -122140.0903 1944.6453 714.7218 0.0000 30926.6531 -67231.2222 301.1591 -67016.0558 -67010.4158 300.8775 -208.0099 -195.0096 459510.7353 -16.2885 -16.6642 TCL: membrane dimensions at step 152500: {16.4244363218 -15.1905365798} TCL: Waters to push Up: 4456 4594 4630 4834 4840 5281 5284 5329 5416 5422 5482 5533 5611 5713 5737 5740 5800 5827 5836 9858 9882 9918 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10671 10719 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 21766 23452 23800 25804 26512 27397 28159 28291 28861 30702 30867 30921 30945 32819 34717 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4741 4771 4855 4948 4966 5716 9906 9939 10101 10113 10122 10152 10188 10320 10350 10353 10383 10455 10461 10545 10590 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15387 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19246 19276 19333 19357 19411 19558 19564 19678 19717 19813 19876 20764 21346 24928 24979 25456 25849 26110 26368 27346 27514 28240 28519 30876 30882 32765 32822 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 40126 43387 43858 44932 45196 TCL: Reassign waters to push at step: 152500 PRESSURE: 403500 -139.594 152.678 85.4427 -55.9159 331.723 -449.268 229.275 -247.181 -164.417 GPRESSURE: 403500 -83.6212 122.735 3.80122 40.7847 412.777 -557.081 334.256 -148.174 -146.731 PRESSAVG: 403500 -49.3369 74.2238 -3.29523 -77.7612 0.18764 -221.45 200.947 -196.188 95.857 GPRESSAVG: 403500 -43.6116 81.5413 -1.20783 -81.9779 -0.788733 -226.001 204.224 -195.544 92.1001 TIMING: 403500 CPU: 4288.81, 0.0280605/step Wall: 4288.81, 0.0280605/step, 0.767767 hours remaining, 87782 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 403500 2875.2714 11903.0043 6308.9890 251.0452 -122051.7124 1769.3836 724.1419 0.0000 30933.2323 -67286.6446 301.2232 -67069.0913 -67075.3951 300.0266 9.2372 60.8083 459596.9854 15.5692 15.8999 PRESSURE: 403550 124.95 322.487 382.928 176.715 64.6671 -845.184 69.16 -301.377 -25.3297 GPRESSURE: 403550 103.76 356.702 297.554 75.3561 79.657 -941.995 -57.1951 -327.347 53.4566 PRESSAVG: 403550 30.3227 74.0555 50.6941 -37.3773 -70.9917 -475.889 11.4383 -89.691 -36.627 GPRESSAVG: 403550 30.6048 88.398 51.9351 -34.4915 -72.5394 -472.322 8.65866 -92.802 -33.3899 ENERGY: 403550 2820.4328 11981.4882 6234.4933 256.9336 -122143.9716 1930.8389 701.4124 0.0000 30988.2745 -67230.0978 301.7592 -67013.7020 -67016.9928 300.9473 54.7626 78.9578 459891.1676 -25.7654 -25.1082 TCL: membrane dimensions at step 152600: {16.3797002711 -15.1696652682} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5533 5611 5713 5740 5800 5827 5836 9858 9882 9918 9990 10047 10062 10224 10245 10275 10332 10413 10479 10671 10719 14871 14880 14925 14982 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 23800 25804 27397 28159 28861 30702 30867 30921 30945 32819 34717 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5158 5716 9906 9939 10101 10113 10122 10188 10320 10350 10353 10383 10461 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 24403 24928 24979 25393 25456 25849 26110 26368 27346 28240 28519 30876 30882 32765 32822 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 40126 43387 43858 44932 45196 TCL: Reassign waters to push at step: 152600 PRESSURE: 403600 -671.354 -20.5552 51.053 -124.034 13.0286 -445.701 -212.783 58.5718 176.159 GPRESSURE: 403600 -696.95 -21.8399 -27.2028 53.6418 79.9155 -484.243 -177.633 194.163 240.819 PRESSAVG: 403600 37.5027 162.77 298.869 43.8293 -49.1276 -433.308 -43.3693 130.184 73.0316 GPRESSAVG: 403600 35.0698 156.828 278.769 36.7068 -38.3117 -444.413 -36.1618 142.813 72.0791 ENERGY: 403600 2761.6565 12093.3584 6275.1763 238.0293 -121982.3754 1713.5730 718.4526 0.0000 30929.3754 -67252.7538 301.1856 -67039.7122 -67028.9268 302.1746 -160.7221 -125.4052 460294.1244 20.4689 22.9457 PRESSURE: 403650 -287.831 163.765 -172.887 90.1136 220.597 232.472 16.5839 247.573 -76.5533 GPRESSURE: 403650 -244.595 203.067 -135.994 117.012 227.551 208.613 28.2438 262.407 -43.7151 PRESSAVG: 403650 -33.6189 82.2554 -3.56831 -31.6377 5.47726 -238.393 -39.1495 15.2188 -79.7312 GPRESSAVG: 403650 -33.9719 80.3465 9.87401 -33.3911 0.894689 -235.017 -38.6071 15.8547 -75.5995 ENERGY: 403650 2793.0065 11966.5585 6266.1529 249.4857 -122073.6485 1875.1673 727.0178 0.0000 30826.1375 -67370.1223 300.1803 -67156.7069 -67151.7210 300.4611 -47.9291 -20.2532 459501.5984 -35.9576 -36.2256 TCL: membrane dimensions at step 152700: {16.4025057407 -15.1794443616} TCL: Waters to push Up: 4456 4594 4630 4834 4840 5281 5284 5416 5422 5482 5533 5611 5737 5740 5800 5827 5836 9858 9882 9918 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 14871 14880 14925 14982 15345 15633 15804 15828 15870 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 23800 25804 25852 25921 26197 26512 27397 28159 28861 30702 30867 30921 30945 32708 32819 34717 36642 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5323 5347 9906 9939 10113 10122 10188 10320 10350 10353 10383 10461 10545 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 24403 24928 24979 25393 25456 25849 25924 26110 26368 27346 28240 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38833 39331 39715 40126 43387 44932 45196 TCL: Reassign waters to push at step: 152700 PRESSURE: 403700 -432.253 51.0246 -608.362 31.0965 9.2083 770.861 -321.944 493.378 -349.533 GPRESSURE: 403700 -430.754 81.1776 -616.391 39.9679 29.8697 850.35 -313.718 399.219 -318.041 PRESSAVG: 403700 -51.8595 -99.8321 -62.3834 -128.576 17.4199 346.753 213.951 232.307 38.8667 GPRESSAVG: 403700 -50.265 -94.5673 -59.1537 -142.255 17.0044 352.792 208.768 220.775 31.7197 ENERGY: 403700 2741.1546 11923.3700 6274.1229 239.5502 -121827.6348 1686.4252 712.2042 0.0000 30891.7978 -67359.0100 300.8197 -67144.8262 -67147.9202 299.8786 -257.5259 -239.6417 459525.6778 1.4757 -0.5136 PRESSURE: 403750 534.192 53.7986 -327.03 177.46 -31.1276 598.414 -80.2561 339.061 839.172 GPRESSURE: 403750 529.554 15.0053 -271.712 203.085 84.4022 572.181 -49.9461 430.734 849.625 PRESSAVG: 403750 28.8627 -104.757 -305.734 -12.7858 -131.501 496.655 -105.396 198.479 55.316 GPRESSAVG: 403750 24.3094 -126.881 -304.546 16.829 -131.328 494.571 -106.337 204.742 61.2046 ENERGY: 403750 2734.3087 12014.4975 6333.6139 253.6148 -122259.1226 1908.1761 721.4210 0.0000 30989.0659 -67304.4247 301.7669 -67090.9732 -67089.7326 300.6117 447.4123 487.8602 458392.5812 -15.7742 -15.2713 TCL: membrane dimensions at step 152800: {16.3897972925 -15.1557848009} TCL: Waters to push Up: 4594 4630 4834 4840 5281 5284 5416 5422 5482 5533 5611 5740 5800 5827 5836 9858 9882 9918 9990 10047 10062 10140 10224 10245 10275 10332 10413 10479 10671 10719 14871 14880 14925 14979 14982 15324 15345 15633 15804 15828 15870 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 23452 23800 25804 26197 26512 27397 28159 28861 30702 30867 30921 30945 32819 34717 36642 36720 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4771 4855 4966 9906 9939 10113 10122 10152 10188 10320 10350 10353 10383 10461 10545 10590 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 24928 24979 25393 25456 25849 26110 26368 27346 28519 30876 30882 32765 32822 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38833 39331 39715 43306 43387 43858 44932 45196 TCL: Reassign waters to push at step: 152800 PRESSURE: 403800 -112.905 -115.716 -40.5825 348.347 -743.339 187.326 58.1913 430.139 92.6562 GPRESSURE: 403800 -270.078 -122.608 -86.7464 366.552 -516.801 116.862 13.3777 186.119 114.903 PRESSAVG: 403800 -6.69483 -172.307 -69.7008 94.071 0.410359 235.179 100.137 227.034 -36.7516 GPRESSAVG: 403800 -13.3664 -159.76 -70.9843 83.8798 7.64574 231.313 96.2081 232.288 -33.5946 ENERGY: 403800 2781.2158 11938.8924 6322.7095 255.3639 -122065.1787 1910.9126 730.5588 0.0000 30848.1003 -67277.4254 300.3942 -67064.7009 -67063.1767 301.1227 -254.5292 -223.9919 458658.1637 -14.3454 -13.1051 PRESSURE: 403850 -516.877 33.1848 417.13 300.802 750.12 -321.289 -9.92416 -36.1624 152.33 GPRESSURE: 403850 -387.563 90.2136 365.406 253.857 708.684 -249.782 -135.934 -74.2626 139.118 PRESSAVG: 403850 -52.2448 -234.114 213.522 179.463 56.6671 -206.979 42.3043 73.1956 -19.1448 GPRESSAVG: 403850 -43.0041 -238.169 214.005 178.614 52.0636 -199.911 42.3377 59.8945 -20.7653 ENERGY: 403850 2695.4466 11966.6193 6335.5150 248.8220 -122155.9571 1819.6504 750.7830 0.0000 31119.7813 -67219.3397 303.0398 -67006.9465 -67002.8288 300.6353 128.5244 153.4129 458065.3281 -4.9075 -3.9019 TCL: membrane dimensions at step 152900: {16.3690012781 -15.1250438857} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5533 5611 5740 5827 5836 9852 9858 9882 9918 9990 10047 10062 10224 10245 10275 10332 10413 10479 10671 10719 14871 14880 14925 14979 14982 15324 15345 15633 15804 15828 15870 16029 16086 16110 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20818 21124 23800 25804 26197 26512 27397 28159 28291 28861 30702 30867 30921 30945 32819 34717 36720 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4771 4855 4966 5221 9906 9939 10113 10122 10188 10320 10350 10353 10383 10461 10545 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15420 15471 15486 15489 15522 15615 15654 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19558 19633 19678 19717 19744 19813 19876 20764 21346 24928 24979 25393 25456 25849 25924 26110 26368 27346 28519 30876 30882 32765 32822 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 37804 38086 38197 39331 39715 40126 43306 43387 43858 44932 45196 TCL: Reassign waters to push at step: 152900 PRESSURE: 403900 -335.344 74.059 763.659 -127.078 -895.859 -93.9721 82.2847 149.862 543.061 GPRESSURE: 403900 -377.583 122.776 737.412 -109.657 -871.936 -143.705 -5.99713 156.194 613.846 PRESSAVG: 403900 18.2261 -31.6424 383.202 -26.1637 -6.98052 -366.066 -211.088 -101.062 -7.27688 GPRESSAVG: 403900 17.6663 -27.5582 376.03 -25.0686 -5.903 -360.486 -207.357 -102.703 -4.87902 ENERGY: 403900 2767.1307 12120.5458 6308.8381 238.0700 -122132.9253 1784.2593 741.6546 0.0000 30928.4757 -67243.9512 301.1769 -67029.3759 -67028.3041 301.1288 -229.3810 -211.8910 457730.8851 1.3229 2.2948 PRESSURE: 403950 202.208 327.038 217.358 -6.97876 235.759 181.615 -112.63 105.425 478.875 GPRESSURE: 403950 195.118 158.574 165.577 -103.791 294.378 135.478 -51.2077 -54.5373 514.628 PRESSAVG: 403950 -38.43 89.4043 443.86 -235.846 18.0424 92.2408 -123.45 202.67 7.97593 GPRESSAVG: 403950 -45.3835 80.7559 447.263 -239.825 21.6161 94.7568 -131.007 196.733 8.34177 ENERGY: 403950 2677.1306 12012.6733 6348.6928 251.0391 -122168.0074 2082.5077 718.0862 0.0000 30948.7330 -67129.1448 301.3741 -66912.3885 -66920.4209 301.0786 305.6138 334.7077 457964.5995 -4.1372 -5.1419 TCL: membrane dimensions at step 153000: {16.3763915407 -15.1872502695} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5179 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 9858 9882 9918 9990 10047 10062 10224 10245 10275 10332 10413 10479 10671 10719 14871 14880 14925 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16110 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 21766 23800 25804 26197 27397 28159 28861 28984 30702 30867 30921 30945 32819 34717 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5221 5323 5584 9876 9906 9939 10101 10113 10122 10320 10350 10353 10383 10461 10698 10722 10818 10821 11082 14913 14955 14994 15066 15288 15357 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19558 19678 19717 19813 19861 19876 20764 21346 22462 22978 24928 24979 25393 25456 25849 25924 26110 26368 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 39331 39715 40126 43306 43387 43858 44932 45196 TCL: Reassign waters to push at step: 153000 WRITING COORDINATES TO DCD FILE AT STEP 404000 WRITING COORDINATES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 404000 113.613 269.049 125.341 304.552 -45.4793 211.188 463.537 -175.968 -80.9994 GPRESSURE: 404000 193.033 229.523 85.1494 247.523 -107.195 82.285 441.265 7.32782 -52.3639 PRESSAVG: 404000 1.94025 82.4618 200.942 -83.8337 -53.321 101.765 194.936 -144.411 -44.8786 GPRESSAVG: 404000 11.3449 85.539 200.546 -82.5317 -59.5868 94.7473 196.222 -130.175 -49.2071 TIMING: 404000 CPU: 4302.81, 0.0279956/step Wall: 4302.81, 0.0279956/step, 0.762102 hours remaining, 88053 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 404000 2684.8376 12036.8099 6334.7420 250.6263 -122159.6164 1850.3927 754.0859 0.0000 30946.8891 -67301.2328 301.3562 -67084.4609 -67089.3013 301.2950 -4.2886 11.1580 457598.1327 -32.0865 -32.4830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 404000 PRESSURE: 404050 -16.5866 166.781 -278.532 104.387 1.87372 152.442 243.788 -228.798 -155.86 GPRESSURE: 404050 -74.0201 246.52 -423.681 14.4157 69.5511 188.896 263.064 -286.199 -102.053 PRESSAVG: 404050 -63.6932 183.087 -243.331 194.452 38.4917 331.751 249.495 -60.6412 31.4378 GPRESSAVG: 404050 -64.8756 181.871 -242.631 186.542 35.5848 336.396 261.934 -65.5506 42.4595 ENERGY: 404050 2753.9809 12068.5393 6344.4055 250.4541 -121942.1085 1647.6160 719.3245 0.0000 30748.4228 -67409.3653 299.4235 -67190.5751 -67205.4857 300.7245 -56.8575 -35.5073 457508.5890 2.0788 4.3895 TCL: membrane dimensions at step 153100: {16.2969690734 -15.2008643905} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5179 5281 5284 5416 5422 5482 5611 5740 5827 5836 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10671 10719 11181 14871 14880 14925 14979 14982 15345 15633 15804 15828 15870 15882 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19711 19837 20485 20539 20818 21766 23800 25804 25852 26197 26512 27397 28159 28861 28984 30702 30867 30921 30945 32819 34717 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4741 4771 4855 4948 4966 5221 5323 5584 5716 9906 9939 10113 10122 10188 10320 10350 10353 10383 10461 10545 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 15654 16032 16068 16077 16083 18982 19000 19030 19060 19177 19246 19276 19333 19357 19558 19678 19717 19813 19861 19876 20764 21346 22462 22579 22978 24403 24928 24979 25393 25456 25849 25924 26110 26368 27346 28519 30876 30882 32765 32822 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 39331 39715 40126 43306 43387 43858 44842 44932 45196 45202 TCL: Reassign waters to push at step: 153100 PRESSURE: 404100 222.017 507.044 165.563 425.375 60.3559 71.1477 294.668 -60.9286 128.581 GPRESSURE: 404100 314.017 537.969 86.6833 436.4 43.8734 114.341 317.48 -89.5392 127.314 PRESSAVG: 404100 27.8564 182.311 -290.38 113.573 -45.1651 360.056 -13.2884 76.1704 -52.647 GPRESSAVG: 404100 25.3235 185.182 -291.626 112.21 -46.1546 358.229 -12.3785 79.4432 -48.9701 ENERGY: 404100 2750.1028 11963.0311 6354.0778 254.7755 -121822.8636 1680.4337 698.1628 0.0000 30764.6571 -67357.6229 299.5816 -67140.8851 -67149.7766 299.7064 136.9847 161.7348 457049.8452 -23.3186 -23.2671 PRESSURE: 404150 -149.305 317.124 47.7417 233.468 75.5365 135.589 -57.5581 128.607 111.534 GPRESSURE: 404150 -60.9205 204.249 109.965 205.285 42.1865 101.509 -81.425 6.22066 107.323 PRESSAVG: 404150 80.963 234.719 -49.9966 99.2417 -50.3057 66.7702 -85.4614 -17.7959 88.7989 GPRESSAVG: 404150 78.8114 223.857 -47.6975 102.915 -45.0881 82.7777 -90.6152 -28.1575 83.0031 ENERGY: 404150 2713.7291 11913.5919 6304.5441 247.5456 -121966.8356 1647.1879 736.5242 0.0000 30881.9099 -67521.8029 300.7234 -67313.3435 -67291.3666 300.1790 12.5885 29.5295 457111.9092 39.8188 38.9088 TCL: membrane dimensions at step 153200: {16.3002168722 -15.199155325} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5179 5281 5284 5416 5422 5482 5611 5740 5827 5836 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10671 10719 14871 14880 14925 14982 15324 15345 15633 15804 15828 15870 15882 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 21766 23800 25804 25921 26197 26512 27397 28159 28861 30702 30867 30921 30945 32708 32819 34717 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4741 4771 4855 4948 4966 5221 5323 5584 5716 9876 9906 9939 10101 10113 10122 10152 10320 10350 10353 10383 10461 10545 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19558 19678 19717 19813 19876 20764 21346 22462 22579 24928 24979 25393 25456 25849 25924 26110 26368 27346 28519 30876 30882 32765 32822 34603 34726 34762 34780 36588 36657 36723 37606 37693 38086 38197 38440 39331 39715 40126 43306 43387 44932 45196 45202 TCL: Reassign waters to push at step: 153200 PRESSURE: 404200 14.9547 -84.4418 -14.6303 -34.5245 -8.2153 -541.54 -135.779 -466.143 251.419 GPRESSURE: 404200 78.1779 -177.464 -23.8479 -160.735 -67.5729 -508.565 -17.0791 -397.724 277.589 PRESSAVG: 404200 0.0540462 -47.17 27.5193 -110.382 6.94231 -212.171 -131.282 -232.801 -9.76768 GPRESSAVG: 404200 6.86745 -48.046 30.3854 -110.834 -0.914449 -219.627 -121.863 -229.614 -7.43979 ENERGY: 404200 2777.1715 11915.0172 6367.6610 248.1531 -122308.7404 1986.3588 711.8076 0.0000 30793.3587 -67509.2125 299.8611 -67293.2920 -67299.7161 299.9603 86.0527 96.0646 455805.5333 -0.9238 -0.4956 PRESSURE: 404250 -487.808 -382.945 -22.8274 -3.83581 -526.217 -536.466 90.6483 -176.144 -484.157 GPRESSURE: 404250 -452.087 -400.886 -49.6305 129.033 -549.649 -615.844 -52.8286 -176.717 -446.61 PRESSAVG: 404250 59.6255 -210.209 44.304 5.8132 -64.5068 -469.822 58.5197 -205.859 12.1492 GPRESSAVG: 404250 53.3139 -211.711 40.9941 1.75627 -68.3116 -470.143 48.7922 -215.584 19.9534 ENERGY: 404250 2844.8558 11992.9867 6311.1663 275.8837 -121952.9939 1577.7685 717.3012 0.0000 30754.0693 -67478.9625 299.4785 -67264.5135 -67263.7439 299.9151 -499.3941 -482.7818 457152.4567 2.4226 1.6519 TCL: membrane dimensions at step 153300: {16.3193870706 -15.1698746709} TCL: Waters to push Up: 4435 4456 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5611 5737 5740 5800 5827 5836 9858 9882 9918 9990 10047 10062 10224 10245 10275 10332 10413 10479 10671 10719 14871 14880 14925 14982 15120 15345 15633 15804 15828 15870 15882 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 21766 23800 25804 25921 26197 26512 27397 28159 28861 30702 30867 30921 30945 32708 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4741 4771 4855 4948 4966 5347 5716 9876 9906 9939 10101 10113 10122 10320 10350 10353 10383 10461 10545 10596 10698 10722 10818 10821 11082 14913 14955 14994 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 16068 16077 16083 18982 19000 19030 19060 19177 19246 19276 19333 19357 19558 19678 19717 19813 19876 20764 21346 22462 24928 24979 25393 25456 25849 25924 26110 26368 27346 30792 30876 30882 32765 34603 34726 34762 34780 36588 36657 36723 37606 37693 38086 38197 38440 39331 39715 40126 43387 44932 45196 TCL: Reassign waters to push at step: 153300 PRESSURE: 404300 201.285 -39.5817 -172.12 355.596 -141.324 -140.964 64.2955 15.4996 90.9209 GPRESSURE: 404300 203.351 -40.8357 -177.001 417.232 -62.062 -20.3783 160.047 -29.2395 79.5547 PRESSAVG: 404300 19.3982 -196.457 -254.389 239.678 -38.152 -445.366 -129.595 -197.947 117.204 GPRESSAVG: 404300 20.7917 -197.218 -237.969 250.314 -31.3712 -436.706 -132.663 -196.69 108.857 ENERGY: 404300 2760.1144 12008.7563 6304.3594 237.7900 -121993.9905 1740.9656 724.8685 0.0000 30681.7428 -67535.3935 298.7742 -67317.7170 -67330.5397 299.6028 50.2940 73.6147 456942.9758 32.8168 32.7592 PRESSURE: 404350 -220.784 -135.049 -252.933 14.4714 -365.419 212.042 -73.9816 185.598 -37.7744 GPRESSURE: 404350 -347.7 -117.309 -270.315 128.277 -99.3971 250.766 -25.3997 157.892 -92.0537 PRESSAVG: 404350 -60.2198 -146.693 -229.038 141.612 -65.5963 76.157 -55.9185 83.0991 85.5077 GPRESSAVG: 404350 -65.3502 -146.187 -237.127 131.411 -61.7922 67.195 -50.9952 80.2226 84.3398 ENERGY: 404350 2747.9196 11862.8877 6324.5931 270.1672 -121861.7544 1711.9354 694.6297 0.0000 30775.2099 -67474.4117 299.6844 -67261.5422 -67257.2488 299.6874 -207.9924 -179.7171 458012.2396 -13.4361 -14.2675 TCL: membrane dimensions at step 153400: {16.3271378136 -15.1668718621} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5329 5422 5482 5611 5737 5740 5800 5827 5836 5905 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10671 10719 14871 14880 14925 14979 14982 15120 15240 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19525 19711 19837 20071 20485 20539 20818 21124 21766 23800 25804 25921 27397 28159 28861 28984 30702 30867 30921 30945 32819 34717 36720 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4741 4771 4855 4948 4966 5068 5347 5584 5716 9876 9906 9939 10101 10113 10122 10188 10320 10350 10353 10383 10461 10545 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 20989 21346 22462 24928 24979 25456 25849 25924 26110 26368 27346 28519 30792 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 39331 39715 40126 43387 44932 45196 TCL: Reassign waters to push at step: 153400 PRESSURE: 404400 215.902 -69.381 -414.752 -239.516 141.86 654.391 -279.474 688.567 507.351 GPRESSURE: 404400 305.074 -155.86 -377.796 -185.079 111.266 789.056 -117.418 515.525 500.373 PRESSAVG: 404400 74.1447 -99.945 -62.8546 -134.012 -34.6766 359.269 76.1606 347.461 -93.5202 GPRESSAVG: 404400 80.4778 -97.4818 -63.4956 -127.893 -43.9832 363.336 76.6904 350.563 -91.5118 ENERGY: 404400 2822.1207 11905.9089 6316.0816 258.5223 -122117.1715 1845.4177 725.0907 0.0000 30694.4445 -67549.5852 298.8979 -67336.4831 -67329.4881 299.4606 288.3710 305.5710 457176.3496 -18.0173 -18.3391 PRESSURE: 404450 -474.77 -209.381 -27.1753 -290.825 -486.561 -23.2084 -100.175 280.6 -468.064 GPRESSURE: 404450 -516.954 -103.966 -0.161256 -276.953 -280.309 -79.2706 -17.5097 191.209 -522.865 PRESSAVG: 404450 63.5412 71.2464 -48.8918 -80.9165 -149.064 17.3636 15.2202 253.509 89.844 GPRESSAVG: 404450 67.5373 71.8557 -43.5173 -87.9095 -144.132 9.51684 6.5849 251.891 81.9209 ENERGY: 404450 2793.5303 11941.2639 6306.0512 263.7388 -121817.3543 1616.1081 710.9561 0.0000 30720.1799 -67465.5259 299.1485 -67248.5072 -67256.4429 300.2308 -476.4649 -440.0424 457688.4732 1.4404 1.7755 TCL: membrane dimensions at step 153500: {16.325221942 -15.1601550225} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5329 5422 5482 5611 5737 5740 5827 5836 5905 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10671 10719 14871 14925 14979 14982 15240 15345 15633 15804 15828 15870 15882 16029 16086 16215 16221 18952 19126 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 21766 23800 25804 25921 28159 28861 28984 30702 30867 30921 30945 32819 34717 36642 36720 39217 43003 43939 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4741 4771 4855 4948 4966 5323 5347 5716 9876 9906 9939 10101 10113 10122 10152 10320 10350 10353 10383 10461 10545 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15396 15420 15471 15486 15489 15522 15615 15654 16032 16068 16077 16083 18982 19000 19030 19060 19177 19246 19276 19357 19558 19678 19717 19813 19876 20764 21346 22462 24403 24928 24979 25456 25849 26110 26368 27346 28519 30792 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 39331 39715 40126 43387 44932 TCL: Reassign waters to push at step: 153500 PRESSURE: 404500 350.958 60.927 135.979 81.9092 765.271 -37.4016 111.953 -197.064 356.427 GPRESSURE: 404500 353.459 109.443 82.0384 50.4314 836.635 -10.3357 83.7921 -236.504 391.089 PRESSAVG: 404500 -11.4146 -11.6836 181.995 -10.0861 -7.63885 -69.378 141.403 -19.4568 55.6353 GPRESSAVG: 404500 -15.6153 -10.6609 165.68 -5.47368 -2.71478 -73.7769 152.732 -18.6857 53.8683 TIMING: 404500 CPU: 4316.79, 0.0279656/step Wall: 4316.79, 0.0279656/step, 0.757403 hours remaining, 87789 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 404500 2719.6179 11923.1251 6266.7595 266.5974 -122136.5236 1952.2107 705.5584 0.0000 30866.6968 -67435.9577 300.5753 -67217.3556 -67234.6861 299.6416 490.8852 527.0609 456533.5753 12.1940 11.8460 PRESSURE: 404550 -237.491 161.733 -73.556 349.721 -189.991 202.643 160.033 -174.746 -133.968 GPRESSURE: 404550 -118.477 159.517 -168.924 244.912 -208.347 50.8961 338.542 -98.1996 -120.719 PRESSAVG: 404550 23.879 -156.832 -116.24 -56.2138 131.023 134.199 0.435553 -149.364 -64.0199 GPRESSAVG: 404550 22.9837 -153.02 -105.807 -61.0621 127.86 142.569 8.01815 -152.066 -59.0381 ENERGY: 404550 2804.4871 11965.1144 6314.3601 264.8957 -122147.0110 1785.0524 715.8803 0.0000 30925.7984 -67371.4226 301.1508 -67155.0811 -67160.4647 300.3523 -187.1496 -149.1809 457828.9409 30.2942 30.6018 TCL: membrane dimensions at step 153600: {16.2832153748 -15.1600178142} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5422 5482 5611 5737 5740 5800 5827 5836 5905 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 14871 14880 14925 14982 15345 15633 15804 15828 15870 15882 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 21766 23452 23800 25804 25921 28159 28861 30702 30867 30921 30945 32708 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5323 5347 5716 9876 9906 9939 10101 10113 10122 10188 10320 10350 10353 10383 10461 10545 10596 10698 10722 10821 10878 11082 14913 14955 14994 15066 15288 15357 15420 15471 15486 15489 15522 15615 15654 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19357 19558 19678 19717 19813 19834 19861 19876 20764 21346 22462 24928 24979 25393 25456 25849 26110 26368 27346 28240 28519 30792 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38440 38833 39331 39715 40126 43387 44932 45196 TCL: Reassign waters to push at step: 153600 PRESSURE: 404600 -301.407 -130.872 -133.705 -135.192 226.219 112.443 45.052 -242.774 -74.3727 GPRESSURE: 404600 -292.411 -31.8929 -82.3519 34.3759 306.59 39.028 -7.64634 -110.583 -66.9565 PRESSAVG: 404600 -54.2179 66.8946 -314.455 215.769 -56.2403 180.638 -90.5217 -225.294 -58.3474 GPRESSAVG: 404600 -57.2432 61.5845 -305.659 229.14 -55.824 170.211 -102.075 -222.155 -59.3427 ENERGY: 404600 2817.5796 11964.6435 6361.4013 228.9977 -121746.0147 1509.0386 729.0690 0.0000 30790.7690 -67344.5160 299.8359 -67129.7173 -67128.7267 300.1631 -49.8533 -17.5926 457171.1476 -56.2685 -57.4700 PRESSURE: 404650 156.147 -163.023 -251.562 -238.92 -159.454 503.361 -378.806 58.2908 163.321 GPRESSURE: 404650 42.2862 -156.676 -242.198 -114.336 -44.1969 586.871 -370.196 -3.67926 250.247 PRESSAVG: 404650 33.7903 122.537 -203.356 12.3257 -11.3365 142.069 -144.236 -268.224 -102.033 GPRESSAVG: 404650 37.3403 128.825 -209.949 22.6554 -11.1938 152.598 -139.741 -275.478 -100.601 ENERGY: 404650 2819.9972 12042.4361 6298.5789 254.1775 -121972.7462 1593.5417 724.6794 0.0000 30827.5904 -67411.7451 300.1945 -67194.7519 -67198.7305 300.8331 53.3376 82.7787 456876.7874 -26.5266 -24.8183 TCL: membrane dimensions at step 153700: {16.2466687323 -15.1751511252} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4999 5281 5284 5416 5422 5482 5611 5740 5827 5836 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 14871 14880 14925 14982 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19270 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 21766 23800 25804 25921 27397 28159 28861 28984 30702 30867 30921 30945 32708 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4771 4855 4948 4966 5158 5347 5584 5716 9876 9906 9939 10101 10113 10122 10320 10350 10353 10383 10455 10461 10596 10698 10722 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 15654 15987 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19558 19678 19717 19744 19813 19834 19876 20764 21346 22462 24403 24928 24979 25393 25456 25849 25924 26110 26368 27346 30792 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 39331 39550 39715 40126 43387 44842 44932 45196 TCL: Reassign waters to push at step: 153700 PRESSURE: 404700 -263.698 -157.476 114.387 115.305 281.507 462.87 -114.33 418.102 459.091 GPRESSURE: 404700 -195.608 -281.577 14.9519 136.15 391.797 451.47 -245.847 264.038 355.382 PRESSAVG: 404700 77.9342 -45.7867 37.2739 49.7436 74.8161 437.5 -160.941 146.592 88.2845 GPRESSAVG: 404700 79.7283 -40.0919 42.1633 42.9622 62.1471 433.21 -166.853 147.928 85.0314 ENERGY: 404700 2743.2103 12000.4897 6343.5775 251.0646 -121831.3409 1554.6054 718.7589 0.0000 30801.4507 -67418.1837 299.9399 -67205.2118 -67193.0538 299.8624 158.9666 183.8572 457524.2686 80.3450 75.6356 PRESSURE: 404750 255.276 -277.655 133.38 0.236683 -235.531 50.8951 66.5175 408.676 256.601 GPRESSURE: 404750 209.038 -184.531 67.9265 45.2266 -243.53 20.3052 102.004 313.838 398.344 PRESSAVG: 404750 76.9118 -140.732 82.0948 182.116 54.4379 55.7782 -43.3731 212.475 -131.051 GPRESSAVG: 404750 70.2191 -142.07 76.6072 181.868 54.2499 59.4386 -40.0526 218.171 -124.916 ENERGY: 404750 2821.4159 11984.1928 6399.0442 261.7725 -122319.8973 1958.4400 710.3376 0.0000 30847.7068 -67336.9875 300.3904 -67124.6142 -67111.5410 299.8164 92.1151 121.2837 457161.8893 0.0997 -0.1489 TCL: membrane dimensions at step 153800: {16.2131392138 -15.1435034599} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4999 5281 5284 5422 5482 5611 5737 5740 5827 5836 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15324 15345 15633 15804 15828 15870 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20818 21124 23452 23800 25804 25921 26512 27397 28159 28861 30702 30867 30921 30945 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4771 4855 4948 4966 5158 5347 5584 5716 9876 9906 9939 10101 10113 10122 10320 10350 10353 10383 10461 10545 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 15654 15987 16032 16068 16077 16083 18982 19000 19030 19060 19177 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 24928 24979 25393 25456 25849 25924 26110 27346 30792 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 39331 39715 40126 43387 44842 44932 45196 TCL: Reassign waters to push at step: 153800 PRESSURE: 404800 -154.875 314.659 47.785 269.413 -54.6908 -120.22 130.598 152.713 -39.7989 GPRESSURE: 404800 18.3027 177.992 110.903 180.839 -97.2732 -196.758 -19.6326 91.0187 -74.9665 PRESSAVG: 404800 25.6087 -93.5043 -2.49179 19.6076 -113.179 -416.658 -0.316278 -73.6953 -16.9317 GPRESSAVG: 404800 30.4227 -93.2752 -9.87955 18.3897 -111.856 -420.126 -4.24396 -81.3997 -14.3472 ENERGY: 404800 2748.3092 11930.1698 6348.4935 279.8077 -122316.4489 1877.0286 726.0347 0.0000 30926.2968 -67480.3087 301.1556 -67263.0512 -67267.6328 300.6277 -83.1215 -51.3123 457029.1700 -34.8339 -31.9268 PRESSURE: 404850 46.1189 43.4129 169.232 -67.0265 -180.528 -243.849 204.756 -400.891 -1.43501 GPRESSURE: 404850 95.0547 -61.9155 200.683 -184.745 -130.495 -249.12 202.819 -412.581 -24.553 PRESSAVG: 404850 36.0224 140.616 114.383 7.37481 63.1608 -251.293 204.326 -202.906 76.4769 GPRESSAVG: 404850 34.0955 130.599 111.442 5.8744 65.4874 -257.1 216.232 -199.314 74.2801 ENERGY: 404850 2814.4352 12131.6570 6338.2660 277.0808 -122177.7449 1753.3840 733.7285 0.0000 30846.0524 -67283.1410 300.3742 -67061.3571 -67083.3839 300.8032 -45.2812 -19.9979 457221.0257 58.5534 57.9543 TCL: membrane dimensions at step 153900: {16.2173781579 -15.1319402217} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 21766 23452 23800 25804 27397 28159 28861 30702 30867 30921 30945 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4771 4855 4948 4966 5347 5584 5716 9876 9906 9939 10101 10113 10122 10320 10350 10353 10383 10455 10545 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15387 15420 15471 15486 15489 15522 15615 15654 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 24403 24928 24979 25456 25849 26110 27346 30792 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 37804 38086 38197 39331 39715 40126 43387 44917 44932 45196 45253 45634 TCL: Reassign waters to push at step: 153900 PRESSURE: 404900 62.6371 283.622 576.848 297.941 -375.046 88.3088 510.667 -237.887 60.4143 GPRESSURE: 404900 82.4357 191.434 412.306 350.986 -430.427 179.606 440.275 -173.909 155.998 PRESSAVG: 404900 44.8356 207.604 113.064 194.398 96.9793 136.929 119.282 -129.329 2.85704 GPRESSAVG: 404900 42.877 206.799 107.151 202.863 96.3921 149.028 115.679 -131.199 7.52094 ENERGY: 404900 2829.7705 12133.3745 6341.2094 257.7402 -122020.2928 1757.7174 742.6412 0.0000 30610.4375 -67347.4021 298.0799 -67125.2098 -67142.2758 301.4109 -83.9982 -63.9978 457072.2927 48.2240 48.9300 PRESSURE: 404950 -10.9431 78.4565 -343.831 70.5113 240.763 98.8057 -507.725 79.8102 -24.0708 GPRESSURE: 404950 14.5074 169.558 -326.82 -19.8034 234.255 57.361 -357.248 -19.682 21.4781 PRESSAVG: 404950 32.7252 89.0533 -36.0284 108.494 -68.0026 403.725 -162.483 191.183 66.5603 GPRESSAVG: 404950 39.6932 93.2478 -21.9476 97.3323 -74.9415 398.549 -168.837 183.724 70.215 ENERGY: 404950 2735.4252 12036.5869 6314.5617 260.0023 -122272.3169 1761.7955 740.6396 0.0000 30912.5808 -67510.7249 301.0221 -67295.5710 -67286.3344 300.0391 68.5829 90.0803 456673.8044 10.4276 11.6556 TCL: membrane dimensions at step 154000: {16.2175754759 -15.1093183531} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5422 5482 5611 5737 5740 5827 5836 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21124 23800 25804 25921 27397 28159 28291 30702 30867 30921 30945 32708 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5221 5347 5584 5716 9876 9906 9939 10101 10113 10152 10188 10350 10353 10383 10455 10461 10545 10698 10722 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 15654 16068 16077 16083 18982 19000 19030 19060 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 24403 24928 24979 25456 25849 25924 26110 26368 27346 28240 28519 30792 30876 30882 32765 32822 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 39331 39715 40126 43387 44842 44932 45196 45202 45253 TCL: Reassign waters to push at step: 154000 WRITING COORDINATES TO DCD FILE AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 405000 -184.804 -196.386 45.4564 -307.066 -276.845 -28.0315 -69.4369 280.385 -76.7664 GPRESSURE: 405000 -130.329 -274.542 62.9925 -255.326 -322.937 25.0101 89.0822 301.356 17.5556 PRESSAVG: 405000 12.2409 -96.7096 -81.1615 -142.37 65.5125 78.4803 -291.404 205.995 81.1213 GPRESSAVG: 405000 -3.22777 -104.669 -87.0105 -143.539 68.4057 78.5004 -280.683 214.852 84.5805 TIMING: 405000 CPU: 4330.79, 0.028006/step Wall: 4330.79, 0.028006/step, 0.754606 hours remaining, 88052 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 405000 2759.6361 11921.9828 6316.2302 245.2830 -122337.5026 1845.9422 703.4076 0.0000 30964.6726 -67580.3481 301.5293 -67366.3863 -67357.7462 300.1719 -179.4719 -145.2370 457471.3557 52.9582 49.9195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 PRESSURE: 405050 -430.483 -69.0976 -48.3367 -354.334 -361.782 -435.743 -79.7252 105.502 285.312 GPRESSURE: 405050 -407.974 13.1868 56.0594 -425.033 -373.104 -525.518 57.7674 164.154 418.044 PRESSAVG: 405050 58.7585 35.5799 124.014 -183.968 24.829 -356.357 117.904 128.725 29.3793 GPRESSAVG: 405050 66.0206 48.8804 124.949 -181.584 27.9776 -351.841 112.108 118.849 16.7358 ENERGY: 405050 2841.6984 12019.3920 6342.6127 240.2806 -122204.9874 1790.0010 726.3714 0.0000 30751.6911 -67492.9402 299.4554 -67275.1550 -67282.2206 299.8722 -168.9842 -121.0111 457654.1160 37.6556 36.9114 TCL: membrane dimensions at step 154100: {16.2322696144 -15.1684628778} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5611 5740 5827 5836 5905 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 23452 23800 25804 25921 26512 27397 28159 28291 30702 30867 30921 30945 32708 32819 34717 36642 36720 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5068 5221 5323 5584 5662 5716 9876 9906 9939 10101 10113 10152 10188 10320 10350 10353 10383 10455 10461 10698 10722 10818 10821 10878 11082 14913 14955 14994 15150 15288 15357 15420 15471 15486 15489 15522 15615 15654 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 24928 24979 25456 25849 26110 27346 28240 28519 30792 30876 30882 32765 32822 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38440 39331 39715 40126 43387 44932 45196 TCL: Reassign waters to push at step: 154100 PRESSURE: 405100 289.646 -299.395 109.267 -423.918 -180.928 -216.857 216.615 43.5632 149.166 GPRESSURE: 405100 325.213 -390.348 250.432 -392.535 -138.522 -159.635 118.599 1.86777 152.709 PRESSAVG: 405100 -11.5662 -187.433 29.5748 -362.241 -139.435 -398.491 72.4096 -18.3933 -6.02418 GPRESSAVG: 405100 -12.5603 -198.433 32.4937 -358.721 -147.424 -405.401 69.1356 -19.9792 5.34554 ENERGY: 405100 2748.6132 12050.1810 6391.2866 262.5666 -122267.8613 1746.0589 717.2961 0.0000 31002.4197 -67349.4391 301.8969 -67134.1947 -67131.6822 300.6242 85.9613 113.1333 456915.4855 -52.3419 -51.5463 PRESSURE: 405150 158 58.3075 -316.533 -43.7629 -342.073 -285.497 249.35 -239.879 35.7109 GPRESSURE: 405150 106.928 51.8889 -404.211 -68.445 -220.678 -225.535 321.739 -134.08 -31.1732 PRESSAVG: 405150 -59.0194 51.7188 -210.391 -42.9017 82.8121 -285.319 130.165 -102.744 6.54578 GPRESSAVG: 405150 -68.5785 64.1874 -219.046 -49.2637 87.887 -277.301 133.579 -102.695 6.60669 ENERGY: 405150 2776.0572 12015.3116 6380.5508 238.6242 -122011.3061 1607.1333 703.9589 0.0000 30950.7682 -67338.9017 301.3939 -67122.0372 -67125.6870 300.8977 -49.4539 -48.3079 457041.0903 10.1128 8.6384 TCL: membrane dimensions at step 154200: {16.2888439026 -15.1864386692} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5611 5740 5800 5827 5836 5905 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19525 19711 19837 20071 20485 20539 20545 20818 21124 23452 23800 25804 25921 26512 27397 28159 28291 30702 30867 30921 30945 32819 34717 36558 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5068 5158 5221 5323 5347 5584 5662 5716 9906 9939 10101 10113 10122 10188 10350 10353 10383 10455 10461 10596 10698 10722 10818 10821 10878 11082 14913 14955 14994 15288 15357 15420 15471 15486 15489 15522 15615 15654 16068 16077 16083 18982 19000 19030 19060 19177 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22978 24928 24979 25456 25849 26110 27346 28240 28519 30792 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37693 37804 38086 38197 39331 39715 40126 44842 44932 TCL: Reassign waters to push at step: 154200 PRESSURE: 405200 -389.391 232.543 -21.2916 292.641 -158.994 287.036 224.257 230.46 -241.775 GPRESSURE: 405200 -297.344 336.354 26.0515 353.224 -247.427 170.958 83.3551 244.3 -128.602 PRESSAVG: 405200 -17.6568 175.662 -328.606 174.46 -76.5986 -124.033 118.196 -133.098 8.31366 GPRESSAVG: 405200 -8.00648 175.54 -333.433 172.16 -73.8041 -135.592 118.042 -127.592 4.99452 ENERGY: 405200 2856.7073 11975.0040 6305.9293 240.5482 -122291.9236 1780.1943 699.0393 0.0000 30979.7616 -67454.7396 301.6763 -67236.9451 -67237.8930 300.9780 -263.3867 -224.4578 457173.8781 -28.6472 -25.6054 PRESSURE: 405250 305.825 88.0969 175.302 259.49 -187.112 -105.547 109.724 15.27 106.678 GPRESSURE: 405250 306.01 16.9482 272.855 394.075 -99.7352 -204.496 4.55577 8.31421 61.9356 PRESSAVG: 405250 31.3993 99.9586 -141.945 236.083 -60.413 -75.4263 -82.87 -43.4802 57.3423 GPRESSAVG: 405250 30.4419 93.6376 -137.325 238.027 -59.527 -70.2643 -80.2818 -47.2021 57.7239 ENERGY: 405250 2784.3255 12117.1907 6304.3516 264.6147 -122546.1942 2082.1301 715.2624 0.0000 30775.6430 -67502.6764 299.6886 -67285.1831 -67285.7956 301.6398 75.1301 89.4034 457230.5464 9.4429 9.5463 TCL: membrane dimensions at step 154300: {16.2990522377 -15.1765081156} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4999 5179 5281 5284 5416 5422 5482 5611 5740 5800 5827 5836 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14982 15324 15345 15633 15804 15828 15870 15990 16029 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21124 23800 25804 25921 26512 27397 28159 28291 30702 30867 30921 30945 32708 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5182 5221 5323 5347 5584 5662 5716 9876 9906 9939 10101 10113 10122 10152 10188 10353 10383 10455 10461 10590 10596 10698 10722 10818 10821 11082 14913 14955 14994 15066 15288 15357 15420 15471 15486 15489 15522 15615 15654 15987 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 24928 24979 25456 25849 26110 27346 28240 28519 30792 30876 30882 32765 32822 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 37804 38086 38197 39331 39715 40126 44842 44932 45196 TCL: Reassign waters to push at step: 154300 PRESSURE: 405300 284.124 -92.5657 497.013 36.9 -91.9695 0.107275 392.327 179.544 -159.568 GPRESSURE: 405300 381.374 -29.6108 464.419 57.9 -15.087 50.4073 486.426 332.782 -262.025 PRESSAVG: 405300 67.6303 -95.7591 251.426 45.7668 26.3366 -78.064 178.68 27.0746 -75.8841 GPRESSAVG: 405300 65.3184 -95.9072 246.059 38.3712 25.2129 -84.2717 185.666 44.3127 -75.0606 ENERGY: 405300 2805.1575 12108.9264 6329.3938 245.0501 -122385.1563 1861.6726 695.4338 0.0000 30725.5912 -67613.9309 299.2012 -67393.1819 -67405.8028 300.5305 10.8620 34.7540 456875.6312 6.0276 5.1569 PRESSURE: 405350 -62.7356 -155.798 263.016 58.9931 -124.791 -263.648 246.56 29.5029 -59.1812 GPRESSURE: 405350 12.9442 -125.49 277.737 150.724 -32.4717 -364.27 382.929 121.722 -113.986 PRESSAVG: 405350 4.37803 -189.881 384.931 31.1442 -4.65488 -85.2737 295.418 193.46 14.6784 GPRESSAVG: 405350 1.97738 -179.133 386.074 37.0481 -0.979748 -81.7222 286.948 188.487 18.2111 ENERGY: 405350 2763.0181 12016.6980 6276.8893 242.0936 -122470.6680 1966.9468 714.4438 0.0000 30805.6805 -67684.8978 299.9811 -67469.3883 -67468.0413 299.7374 -82.2358 -44.5046 457417.5651 4.8005 6.4029 TCL: membrane dimensions at step 154400: {16.2814327467 -15.1944477738} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5611 5740 5800 5827 5836 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 14871 14880 14925 14982 15120 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21766 23800 25804 25921 28159 30702 30867 30921 30945 32708 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5221 5323 5347 5584 5716 9876 9906 9939 10101 10113 10152 10188 10353 10383 10455 10461 10590 10698 10722 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15387 15420 15471 15486 15489 15522 15615 15654 15987 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19357 19411 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22978 24403 24928 24979 25456 25849 25924 26110 27346 28240 28519 30792 30876 30882 32765 32822 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 37804 38086 38197 38833 39331 39715 40126 44932 45196 TCL: Reassign waters to push at step: 154400 PRESSURE: 405400 -144.965 -136.935 226.457 -13.9588 -147.249 -196.177 339.416 -124.961 -162.687 GPRESSURE: 405400 -180.784 -171.763 133.746 -99.011 -180.779 -22.2434 338.136 -139.818 -78.7385 PRESSAVG: 405400 22.1596 -263.386 148.226 -60.4316 76.9497 -33.743 200.624 108.398 -44.2738 GPRESSAVG: 405400 15.559 -265.425 142.206 -67.7542 69.0649 -42.9343 199.381 111.656 -42.3283 ENERGY: 405400 2706.8573 12048.0880 6328.9228 260.9671 -122450.0953 1778.6159 720.8550 0.0000 30918.9656 -67686.8236 301.0843 -67471.2599 -67471.1852 299.9764 -151.6337 -146.7671 457701.9156 18.2785 14.0985 PRESSURE: 405450 -293.151 117.039 -63.6392 -33.2033 -577.565 103.69 60.1908 113.708 -79.6469 GPRESSURE: 405450 -324.126 141.203 -166.238 -69.9621 -403.28 121.826 12.0094 -132.396 -132.574 PRESSAVG: 405450 39.7154 -70.3544 -212.479 -91.5647 -152.761 -13.1172 -101.875 22.18 -40.1716 GPRESSAVG: 405450 41.5222 -70.7889 -216.283 -86.6591 -149.069 1.1612 -101.218 20.6939 -43.3616 ENERGY: 405450 2742.0421 12039.3353 6328.9727 231.9123 -122146.3912 1591.3630 710.3082 0.0000 30909.0362 -67593.4213 300.9876 -67375.9688 -67383.8619 300.0262 -316.7876 -286.6601 457583.5736 -51.0724 -50.3027 TCL: membrane dimensions at step 154500: {16.2754369076 -15.1503082704} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 14871 14880 14925 15240 15345 15633 15804 15828 15870 15990 16029 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21124 21766 23800 25804 25921 26512 27397 28159 28291 30702 30867 30921 30945 32708 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4702 4741 4771 4855 4966 5158 5323 5347 5584 5662 5716 9876 9906 9939 10101 10113 10188 10350 10353 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15420 15471 15486 15489 15522 15615 15654 15825 16068 16077 16083 18982 19000 19030 19060 19195 19246 19276 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 24403 24928 24979 25456 25849 25924 26110 27346 28519 30876 30882 32765 32822 34603 34726 34732 34762 34780 36588 36657 36723 37099 37693 38086 38197 38833 39331 39715 39829 40126 43387 44932 TCL: Reassign waters to push at step: 154500 PRESSURE: 405500 -262.21 593.505 -629.766 327.51 197.792 219.564 -299.23 -261.657 163.815 GPRESSURE: 405500 -193.249 522.798 -601.143 269.26 192.95 438.314 -202.639 -324.454 123.445 PRESSAVG: 405500 -32.0102 313.507 -380.958 88.4847 3.28353 96.3269 -175.027 -168.75 113.852 GPRESSAVG: 405500 -32.0212 314.145 -378.67 94.4432 0.0647801 93.4814 -169.097 -175.279 113.18 TIMING: 405500 CPU: 4344.75, 0.027905/step Wall: 4344.75, 0.027905/step, 0.748008 hours remaining, 87773 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 405500 2724.0706 11990.6501 6341.4132 263.3795 -122325.5213 1802.5909 731.0687 0.0000 30892.2632 -67580.0851 300.8242 -67366.7034 -67356.6205 300.7593 33.1320 41.0486 457547.5381 28.3749 27.0745 PRESSURE: 405550 43.0478 236.046 -169.096 50.5499 320.019 226.719 194.662 -57.381 -72.2219 GPRESSURE: 405550 67.2301 129.877 -175.636 84.8845 360.404 254.314 179.979 -44.1173 -48.9764 PRESSAVG: 405550 0.270546 348.962 -315.487 147.382 -32.6729 236.837 111.444 -138.053 2.01607 GPRESSAVG: 405550 -1.99256 333.265 -314.464 149.159 -31.5744 237.402 107.07 -125.935 0.318782 ENERGY: 405550 2804.9657 12047.8440 6315.2215 255.6945 -122546.4414 1878.4096 720.1549 0.0000 31008.7312 -67515.4201 301.9584 -67297.4813 -67304.8027 300.1584 96.9482 126.2193 457631.2388 -10.1288 -11.0827 TCL: membrane dimensions at step 154600: {16.2538704778 -15.1496086947} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5611 5737 5740 5800 5827 5836 5905 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 14871 14880 14925 14979 14982 15240 15345 15633 15804 15828 15870 15990 16029 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21766 23800 25804 25921 26512 27397 28159 28291 30702 30867 30921 30945 32708 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4585 4624 4651 4654 4681 4741 4771 4855 4966 5158 5323 5347 5584 5662 5716 9906 9939 10101 10113 10188 10353 10383 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15420 15471 15486 15489 15522 15615 15654 15825 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 24928 24979 25456 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39550 39715 40126 43387 44842 44932 TCL: Reassign waters to push at step: 154600 PRESSURE: 405600 251.913 262.923 138.01 198.315 -206.988 -371.595 118.118 -271.748 -623.29 GPRESSURE: 405600 283.469 323.042 338.304 46.664 -208.222 -340.086 183.035 -250.005 -642.696 PRESSAVG: 405600 25.8927 127.242 81.7605 -17.5327 57.9573 148.337 205.25 83.301 -39.9826 GPRESSAVG: 405600 25.9392 137.854 94.9704 -22.1557 59.9514 146.331 211.255 73.9455 -37.1564 ENERGY: 405600 2771.4757 11980.8412 6388.3875 246.2567 -122316.6690 1810.1909 718.2490 0.0000 30752.8887 -67648.3794 299.4670 -67428.5288 -67441.4172 301.3002 -192.7883 -189.1496 457517.8328 14.6225 16.2447 PRESSURE: 405650 -782.015 -326.094 411.833 -110.655 13.873 245.23 127.518 51.7814 196.588 GPRESSURE: 405650 -706.823 -200.928 222.89 -65.6533 85.5564 286.193 3.97572 25.2999 131.123 PRESSAVG: 405650 31.0389 -159.7 151.25 -75.6791 41.0899 -12.8611 -9.38288 -5.08138 42.4918 GPRESSAVG: 405650 35.1129 -149.283 145.326 -77.0182 35.7234 -19.7536 -7.50079 -10.6517 46.8407 ENERGY: 405650 2734.1504 11956.8078 6301.2163 255.0913 -122379.3629 1743.3843 706.7578 0.0000 30985.8874 -67696.0675 301.7359 -67481.7795 -67477.7932 299.8577 -190.5179 -163.3813 456824.4635 38.2069 39.2257 TCL: membrane dimensions at step 154700: {16.2560807108 -15.1503440325} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5611 5737 5740 5800 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15120 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21124 21766 23800 25804 25921 27397 28159 28291 30702 30867 30921 30945 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4771 4855 4966 5158 5323 5347 5584 5716 9906 9939 10101 10113 10188 10353 10383 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15387 15420 15471 15486 15489 15522 15615 15654 15825 16032 16068 16077 16083 18982 19000 19030 19060 19195 19246 19276 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 24928 24979 25456 25849 25924 26110 27346 28519 30876 30882 32765 32822 34603 34726 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39715 40126 43387 44842 44932 TCL: Reassign waters to push at step: 154700 PRESSURE: 405700 42.0167 211.141 -41.7281 373.353 -430.415 179.605 -128.997 -107.946 181.236 GPRESSURE: 405700 22.7736 160.254 -7.74225 367.573 -256.048 157.523 25.8517 -93.9201 83.4321 PRESSAVG: 405700 53.1207 -225.528 108.013 -5.87271 15.9242 84.2095 -128.265 -169.422 -19.2674 GPRESSAVG: 405700 52.1675 -224.841 107.852 -3.41843 20.4741 85.8954 -139.236 -168.628 -27.1526 ENERGY: 405700 2675.7192 12091.7158 6385.2601 266.2270 -122086.1357 1664.1708 717.5252 0.0000 30658.6871 -67626.8305 298.5497 -67413.0488 -67410.0350 300.1342 -69.0542 -49.9473 457615.4860 16.5925 15.1630 PRESSURE: 405750 322.465 -283.408 -121.688 -215.606 384.225 316.292 112.253 17.9787 -158.147 GPRESSURE: 405750 277.963 -229.547 -244.995 -120.596 414.283 292.209 69.6526 -168.277 -65.2766 PRESSAVG: 405750 -33.5572 -132.229 -186.261 -37.7408 40.5832 136.671 -89.6505 -168.893 34.344 GPRESSAVG: 405750 -33.2566 -131.399 -187.89 -42.8094 39.0884 128.035 -76.2084 -171.935 36.1399 ENERGY: 405750 2752.0169 11977.2479 6264.8850 261.2055 -122370.0141 1925.0913 722.0318 0.0000 30668.9507 -67798.5850 298.6497 -67583.6929 -67586.2045 299.2535 182.8475 208.9898 457543.7926 13.7900 13.9906 TCL: membrane dimensions at step 154800: {16.2035458786 -15.1459412704} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5611 5737 5740 5800 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19525 19711 19837 20071 20485 20539 20545 20818 21124 21766 23800 25804 25852 27397 28159 30702 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4741 4771 4855 4966 5158 5221 5323 5584 5662 5716 9906 9939 10101 10113 10188 10320 10350 10353 10383 10461 10590 10698 10818 10821 11082 14913 14955 14994 15066 15150 15288 15357 15387 15420 15471 15486 15489 15522 15615 15654 15825 15987 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19357 19411 19558 19678 19744 19813 19876 20764 21346 22462 22978 24403 24928 24979 25456 25849 26110 27346 28519 30876 30882 32765 32822 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 39331 39715 39829 40126 43387 44842 44932 TCL: Reassign waters to push at step: 154800 PRESSURE: 405800 -96.9216 -35.9826 -109.27 -82.4018 -144.795 0.235716 300.836 97.857 420.921 GPRESSURE: 405800 -111.282 -13.0462 -134.511 -5.34793 -88.7493 -21.327 383.358 69.2995 483.088 PRESSAVG: 405800 -140.224 -88.2666 -187.281 -94.9831 -33.0539 -16.533 179.514 -101.58 -36.5866 GPRESSAVG: 405800 -133.671 -89.3079 -183.408 -90.865 -43.833 -3.84745 177.287 -108.503 -31.8028 ENERGY: 405800 2810.0346 12012.1329 6305.2807 251.5721 -122573.8863 1950.1030 710.5081 0.0000 30848.6919 -67685.5629 300.3999 -67468.0123 -67480.3321 299.4762 59.7349 94.3522 458456.6319 -69.9550 -69.7689 PRESSURE: 405850 -497.462 14.1494 -204.28 -21.0027 353.592 10.5551 26.6996 225.151 377.98 GPRESSURE: 405850 -488.806 -120.263 -307.564 30.477 424.384 130.3 152.849 229.293 354.5 PRESSAVG: 405850 -17.7821 134.659 -128.629 39.8235 2.30849 -168 238.362 13.3763 114.286 GPRESSAVG: 405850 -10.92 130.306 -127.504 44.6757 -0.270902 -185.267 239.413 18.7394 113.039 ENERGY: 405850 2797.4458 12049.6562 6330.5192 252.1606 -122529.7195 1956.6825 730.0143 0.0000 30687.0251 -67726.2157 298.8257 -67512.9820 -67506.7840 299.6320 78.0366 96.6927 457730.9637 32.9374 33.9495 TCL: membrane dimensions at step 154900: {16.167378642 -15.129453034} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4999 5281 5284 5416 5422 5482 5611 5740 5827 5836 5905 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21766 23800 25804 25921 27397 28159 30702 30867 30921 30945 32819 34717 36720 39217 40930 43003 44644 46624 TCL: Waters to push Down: 4444 4480 4537 4576 4585 4624 4651 4654 4681 4741 4771 4855 4948 4966 5158 5323 5584 5662 5716 9906 9939 10101 10113 10122 10188 10320 10350 10353 10455 10461 10590 10596 10698 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15387 15420 15471 15486 15489 15522 15615 15654 15825 15987 16032 16068 16077 16083 18982 19030 19060 19195 19246 19276 19357 19558 19678 19744 19813 19876 20764 21346 22462 22978 24403 24928 24979 25456 25849 25924 26110 27346 28519 30876 30882 32765 32822 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 38833 39331 39715 39829 40126 43387 44842 44932 TCL: Reassign waters to push at step: 154900 PRESSURE: 405900 -342.764 -44.4883 151.916 8.13992 -835.594 413.925 85.1753 203.83 533.276 GPRESSURE: 405900 -320.47 -235.48 62.9205 63.4314 -803.631 471.193 224.171 240.179 536.999 PRESSAVG: 405900 -49.1659 -53.479 24.1425 -42.4755 -60.0268 196.445 120.852 216.628 62.0307 GPRESSAVG: 405900 -47.1506 -57.9527 22.979 -43.6124 -56.9557 209.629 116.574 216.636 61.0958 ENERGY: 405900 2772.2490 11900.1025 6355.9856 263.1622 -122525.0773 1946.5877 710.6621 0.0000 30725.1746 -67851.1537 299.1972 -67637.9801 -67634.9530 299.4844 -215.0274 -195.7003 458578.1909 -15.7207 -14.3368 PRESSURE: 405950 -70.8154 -129.855 36.3727 -157.315 -168.419 333.729 75.0078 -103.591 -595.949 GPRESSURE: 405950 -84.3798 -90.0008 160.517 -208.938 -153.794 372.886 40.5537 -253.916 -497.941 PRESSAVG: 405950 9.00572 -176.775 -41.5987 -171.429 -14.6879 404.485 -38.1169 13.6364 -35.1436 GPRESSAVG: 405950 4.58057 -173.479 -40.8555 -168.246 -16.2642 392.938 -38.8973 14.4298 -31.6128 ENERGY: 405950 2739.9829 11975.2820 6349.0319 250.6071 -122412.7554 1903.2564 741.1701 0.0000 30620.9241 -67832.5008 298.1820 -67617.7043 -67622.3214 298.8073 -278.3944 -245.3717 458360.3365 -13.6086 -14.4322 TCL: membrane dimensions at step 155000: {16.2154021034 -15.1199840959} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5611 5740 5800 5827 5836 5905 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15120 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21766 23800 25804 25921 26512 27397 28159 30867 30921 30945 32819 34717 36642 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4771 4855 4948 4966 5158 5323 5584 5662 5716 9906 9939 10101 10188 10350 10353 10383 10455 10461 10590 10596 10698 10821 10878 11082 14913 14955 14994 15066 15288 15357 15387 15420 15471 15486 15489 15522 15615 15654 15987 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 24979 25456 25849 26110 27346 28519 30876 30882 32765 32822 34603 34726 34732 34762 34780 36588 36657 37606 37693 37804 38086 38197 38677 38833 39331 39715 39829 40126 43387 44932 45196 TCL: Reassign waters to push at step: 155000 PRESSURE: 406000 265.416 9.08633 -44.749 -20.8445 22.8436 289.587 17.4673 116.319 -82.3359 GPRESSURE: 406000 298.509 -44.7417 -102.75 -38.1485 54.989 366.659 8.54197 16.6731 -65.8204 PRESSAVG: 406000 -15.6457 -153.416 -56.8436 -193.791 42.3652 230.581 -4.75635 -152.403 120.281 GPRESSAVG: 406000 -6.56692 -154.705 -67.1639 -185.829 44.4813 239.098 3.25636 -162.82 118.052 TIMING: 406000 CPU: 4358.87, 0.0282567/step Wall: 4358.87, 0.0282567/step, 0.753513 hours remaining, 87927 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 406000 2782.0986 12070.0426 6341.6740 240.2869 -122406.0670 1750.8293 721.2603 0.0000 30715.0366 -67784.8386 299.0984 -67570.7308 -67572.1256 298.8100 68.6413 95.8925 458116.3927 49.0003 51.9889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 406000 WRITING COORDINATES TO DCD FILE AT STEP 406000 WRITING COORDINATES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 406050 108.515 148.754 -118.792 82.432 197.405 -249.063 -78.0539 40.9394 -548.882 GPRESSURE: 406050 174.014 4.84795 -142.447 92.9577 284.855 -187.194 -198.925 20.7709 -593.664 PRESSAVG: 406050 -43.9274 48.61 -273.707 -4.69334 -25.7602 -27.2818 -233.998 96.0223 45.6225 GPRESSAVG: 406050 -46.5449 47.6166 -272.406 -14.4606 -23.7866 -30.6668 -246.706 93.2647 52.5184 ENERGY: 406050 2838.9469 12011.0627 6303.3830 255.2950 -122644.8125 1963.6961 743.0645 0.0000 30769.0917 -67760.2725 299.6248 -67548.2895 -67537.0657 299.7190 -80.9873 -44.9318 458230.1383 -8.0217 -5.9377 TCL: membrane dimensions at step 155100: {16.2066044118 -15.1687574675} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4999 5179 5281 5284 5416 5422 5611 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20818 23800 25804 27397 28159 30702 30867 30921 30945 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4771 4855 4948 4966 5158 5323 5584 5716 9906 9939 9945 10101 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10821 11082 14913 14955 14994 15066 15288 15357 15387 15420 15471 15486 15489 15522 15615 15654 15825 15987 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 23392 24250 24403 24928 24979 25456 25849 26110 26368 27346 28519 30876 30882 32765 32822 32894 34603 34726 34732 34762 34780 36588 36657 37606 37693 37804 38086 38197 38677 38833 39331 39715 40126 43387 44842 44932 45196 TCL: Reassign waters to push at step: 155100 PRESSURE: 406100 167.639 156.415 -475.321 213.689 -299.059 -101.973 -424.006 457.645 -74.7848 GPRESSURE: 406100 123.466 63.3734 -350.518 222.008 -220.078 -70.6669 -333.289 484.948 -30.4741 PRESSAVG: 406100 138.014 143.409 -123.46 89.8837 -1.59061 -292.385 -58.2197 166.806 -48.4843 GPRESSAVG: 406100 128.695 137.936 -124.897 92.4628 6.32536 -298.03 -51.1118 177.708 -54.4889 ENERGY: 406100 2787.7450 11979.4115 6334.7998 243.5497 -122473.0817 1836.3272 729.7957 0.0000 30904.7858 -67656.6670 300.9462 -67443.0117 -67435.6757 299.8125 -68.7352 -42.3620 458251.0287 29.3131 26.8439 PRESSURE: 406150 347.643 -372.757 -129.639 -60.5615 329.135 -135.338 -174.532 -11.5602 615.249 GPRESSURE: 406150 339.913 -218.83 -107.943 -5.86953 376.252 -79.9627 -167.452 -11.7397 648.928 PRESSAVG: 406150 -16.866 16.2481 -72.2383 250.833 43.8394 -91.3411 -77.3247 243.051 93.6368 GPRESSAVG: 406150 -7.55488 20.3078 -62.1155 252.26 40.9287 -85.2703 -74.9048 243.907 95.5968 ENERGY: 406150 2722.4763 11878.4248 6347.7001 247.5587 -122676.0166 2015.5101 731.9725 0.0000 31168.0190 -67564.3551 303.5095 -67348.8456 -67347.5031 301.1451 430.6759 455.0313 457167.6744 40.2034 42.9902 TCL: membrane dimensions at step 155200: {16.2333746789 -15.1455961277} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 4999 5281 5284 5416 5422 5611 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15120 15240 15345 15633 15828 15870 15990 16029 16215 16221 18952 19126 19189 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21124 21766 23800 25804 27397 28159 28291 28861 30702 30867 30921 30945 32708 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5347 5584 5716 9906 9939 10101 10188 10350 10353 10383 10455 10461 10590 10596 10698 10821 10878 11082 14913 14955 14994 15066 15150 15288 15357 15420 15471 15486 15489 15522 15615 15654 15849 15987 16032 16068 16077 16083 18982 19030 19060 19177 19195 19246 19276 19357 19411 19558 19678 19744 19813 19876 20764 21346 22462 22978 23392 24250 24403 24928 24979 25456 25849 26110 27346 28519 30876 30882 32765 32894 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 39331 39715 39829 40126 43387 44842 44932 45196 TCL: Reassign waters to push at step: 155200 PRESSURE: 406200 -180.021 -452.656 46.2266 -268.491 -294.771 -149.274 197.022 -206.033 -74.6594 GPRESSURE: 406200 -180.823 -515.016 25.7022 -304.601 -341.32 -38.6504 89.6823 -295.11 -14.9711 PRESSAVG: 406200 36.1419 -457.486 -171.131 -170.375 70.8795 49.6567 -95.1618 79.6845 50.7045 GPRESSAVG: 406200 27.6429 -450.161 -181.623 -177.977 67.6978 42.2094 -102.554 78.8725 47.801 ENERGY: 406200 2725.6379 12012.6319 6318.0898 257.9683 -122003.2348 1710.7527 721.9557 0.0000 30782.8646 -67473.3338 299.7589 -67256.9944 -67258.2069 300.6465 -183.1504 -179.0381 458285.4300 52.5753 47.7139 PRESSURE: 406250 132.32 223.714 242.122 56.4398 -454.103 367.225 350.927 93.5633 179.902 GPRESSURE: 406250 152.399 162.313 143.404 36.6933 -412.045 411.671 426.621 143.616 132.73 PRESSAVG: 406250 97.4318 -204.894 -73.6696 -204.062 -0.442266 131.901 -12.9742 -52.8959 27.0339 GPRESSAVG: 406250 95.2665 -213.702 -72.4956 -204.286 -0.312609 134.106 -0.100323 -52.6931 23.821 ENERGY: 406250 2835.8429 12029.8776 6413.1023 274.3059 -122429.4754 1816.1784 725.1908 0.0000 30946.2439 -67388.7335 301.3499 -67171.5082 -67174.4955 300.7928 -47.2937 -42.3057 456809.2585 41.3411 39.5916 TCL: membrane dimensions at step 155300: {16.21840291 -15.1219461298} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15120 15240 15345 15633 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20818 21766 23800 25804 27397 28159 28291 28984 30702 30867 30921 30945 32819 34717 36642 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4771 4855 4966 5158 5182 5323 5347 5584 5716 9906 9939 10101 10188 10350 10353 10383 10455 10461 10590 10596 10698 10821 10878 10977 11082 14913 14955 14994 15066 15288 15357 15420 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 18982 19030 19060 19177 19195 19234 19246 19276 19333 19357 19558 19678 19744 19813 19876 20764 21346 22462 22978 23392 24250 24403 24928 24979 25456 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 39331 39715 39829 40126 43306 43387 44842 44932 45196 45253 TCL: Reassign waters to push at step: 155300 PRESSURE: 406300 190.687 200.307 468.443 -127.073 -158.614 -54.169 456.644 -51.7952 -669.804 GPRESSURE: 406300 238.927 204.088 384.707 -267.779 -252.366 70.6818 406.627 18.7352 -592.502 PRESSAVG: 406300 -84.3881 106.439 82.0183 -149.335 -63.357 161.058 184.821 -9.98893 -4.07257 GPRESSAVG: 406300 -86.984 109.674 77.6926 -159.144 -64.0415 157.734 180.108 -0.460624 -3.64813 ENERGY: 406300 2861.0801 11909.0272 6360.4164 246.0768 -122325.2807 1767.2649 727.7441 0.0000 31117.6013 -67336.0699 303.0185 -67122.5317 -67111.3066 300.9981 -212.5771 -201.9805 457449.3332 -50.6059 -51.5579 PRESSURE: 406350 -176.663 152.991 376.969 77.2156 -358.434 83.595 352.968 281.713 -489.642 GPRESSURE: 406350 -256.915 339.378 411.33 17.9276 -298.321 -67.6048 594.425 183.407 -399.647 PRESSAVG: 406350 -15.0017 273.297 273.983 28.1627 -48.6686 9.57629 211.795 201.804 -11.5339 GPRESSAVG: 406350 -20.0148 283.137 288.746 33.2578 -42.6659 13.5958 219.296 197.04 -15.5736 ENERGY: 406350 2775.6318 12012.8293 6356.8805 239.2033 -122029.6046 1689.7343 746.3374 0.0000 30772.1923 -67436.7956 299.6550 -67221.6629 -67217.4904 301.4316 -341.5795 -318.2943 457672.5202 -25.0681 -26.0848 TCL: membrane dimensions at step 155400: {16.2202427631 -15.1042689634} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15120 15240 15324 15345 15633 15804 15828 15870 15990 16029 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20398 20485 20539 20818 21124 21766 23800 25804 26512 27397 28159 28291 30702 30867 30921 30945 32708 32819 34717 36642 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4771 4855 4948 4966 5158 5323 5347 5584 5716 9906 9939 10101 10113 10122 10188 10350 10353 10383 10455 10461 10590 10698 10821 10878 11082 14913 14955 14994 15066 15288 15357 15420 15471 15486 15489 15522 15615 15618 15825 15987 16032 16068 16077 16083 18982 19030 19060 19177 19246 19276 19333 19357 19411 19558 19678 19744 19813 19876 20764 21346 22462 22978 23392 24250 24403 24928 24979 25456 25849 26110 26368 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 37804 38086 38197 38677 39331 39715 40126 43306 43387 44842 44932 45196 45253 TCL: Reassign waters to push at step: 155400 PRESSURE: 406400 -112.237 227.941 -331.538 561.991 201.789 196.463 -53.6512 124.3 271.806 GPRESSURE: 406400 -55.9962 224.178 -414.67 554.437 226.072 268.587 -49.9686 130.944 244.648 PRESSAVG: 406400 -5.1235 125.6 -21.869 301.638 -46.0058 68.0975 184.058 131.988 -46.1292 GPRESSAVG: 406400 -7.33572 113.523 -30.1138 304.512 -46.3943 65.9142 180.289 129.197 -49.3646 ENERGY: 406400 2765.7653 12034.7844 6313.9343 253.1756 -122385.6294 1872.8222 733.1526 0.0000 30999.4406 -67412.5544 301.8679 -67200.1787 -67185.4812 301.2575 120.4527 138.2411 456987.0428 -32.4195 -34.3649 PRESSURE: 406450 -212.705 -264.023 -26.3631 145.009 -254.799 -45.3827 322.268 -59.8234 399.218 GPRESSURE: 406450 -108.929 -123.743 82.8829 73.4342 -232.937 -0.580173 275.07 -145.439 400.493 PRESSAVG: 406450 12.2769 -135.664 -265.148 279.301 46.4885 122.607 61.7322 68.69 -46.9988 GPRESSAVG: 406450 20.856 -130.923 -262.536 267.728 42.6025 125.083 63.7969 64.7895 -50.265 ENERGY: 406450 2751.3313 12166.6964 6352.3614 251.0081 -122427.7741 1933.0000 738.3082 0.0000 30964.2481 -67270.8205 301.5252 -67051.5259 -67063.9689 301.9298 -22.7622 19.5424 457703.3181 3.9222 4.3978 TCL: membrane dimensions at step 155500: {16.2401480911 -15.092110356} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5611 5737 5740 5800 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 21766 23800 25804 27397 28159 28291 28861 30702 30867 30921 30945 32708 32819 34717 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4771 4855 4948 4966 5158 5323 5584 5716 9906 9939 10101 10122 10188 10353 10383 10455 10461 10590 10698 10818 10821 11082 14913 14955 14994 15066 15288 15357 15387 15420 15471 15486 15489 15522 15615 15618 15825 15987 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19744 19813 19876 20764 21346 22462 22978 23392 24250 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 37606 37693 37804 38086 38197 38677 39331 39715 40126 44842 44932 45196 45253 TCL: Reassign waters to push at step: 155500 PRESSURE: 406500 45.6329 -222.446 -178.406 -402.85 -236.635 -138.22 60.0049 -129.616 280.052 GPRESSURE: 406500 106.226 -109.671 -144.781 -314.703 -214.828 -76.6661 -7.47154 -109.97 350.846 PRESSAVG: 406500 -6.89867 -143.778 -217.918 2.93048 -79.3347 -9.17077 72.1919 -58.6478 -65.4714 GPRESSAVG: 406500 -11.0268 -136.344 -223.163 9.57311 -76.7453 -9.73327 83.1119 -52.3665 -58.5785 TIMING: 406500 CPU: 4372.96, 0.0281693/step Wall: 4372.96, 0.0281693/step, 0.747268 hours remaining, 87785 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 406500 2786.4568 12125.9249 6336.5107 253.6145 -122307.0476 1834.6102 716.3085 0.0000 30944.2274 -67309.3946 301.3303 -67091.7278 -67095.1737 302.0040 29.6834 80.7481 457449.1126 -50.5682 -48.7835 PRESSURE: 406550 -296.732 412.551 -420.849 -220.939 -136.65 -34.8767 -67.1574 -25.0171 -811.358 GPRESSURE: 406550 -369.675 494.584 -464.305 -217.956 -118.202 -18.8577 -243.792 -44.8801 -682.158 PRESSAVG: 406550 20.6852 172.762 -246.229 -271.515 49.2432 -188.444 95.7816 -170.898 -27.6278 GPRESSAVG: 406550 22.5886 163.824 -240.845 -267.813 42.8302 -191.999 81.228 -172.775 -22.1203 ENERGY: 406550 2799.7938 12030.4120 6359.4895 233.7630 -122292.0286 1705.0041 736.6203 0.0000 31035.8286 -67391.1173 302.2223 -67178.6642 -67161.6960 300.9943 -414.9133 -390.0117 457371.4338 14.1002 14.4328 TCL: membrane dimensions at step 155600: {16.2823569201 -15.1102388345} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5611 5713 5740 5800 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15324 15345 15633 15768 15804 15828 15870 15990 16029 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21124 21766 23800 25804 27397 28159 28291 28861 30834 30867 30921 30945 32708 32819 34717 36642 36720 39217 40930 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5584 5662 5716 9906 9939 10101 10122 10188 10353 10383 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15420 15471 15486 15489 15522 15615 15618 15825 15987 16032 16068 16077 16083 18982 19030 19060 19177 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 23392 24403 24928 24979 25456 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 37804 38086 38197 38677 38833 39331 39550 39715 39829 40126 44932 45196 TCL: Reassign waters to push at step: 155600 PRESSURE: 406600 -144.406 165.755 -247.769 -334.554 -147.788 -98.6669 -113.173 24.1315 -195.29 GPRESSURE: 406600 -239.558 348.335 -106.584 -472.366 16.7118 -100.238 58.1775 -119.418 -201.919 PRESSAVG: 406600 24.2151 328.994 -427.986 -264.611 -139.175 -91.7542 -173.924 0.956697 52.7105 GPRESSAVG: 406600 23.5278 322.143 -422.312 -271.771 -133.32 -84.7996 -166.633 -7.95828 43.3158 ENERGY: 406600 2831.9419 12035.5489 6338.4993 236.0613 -122475.2112 1844.9630 746.9964 0.0000 31060.8523 -67380.3481 302.4659 -67167.3528 -67153.0714 301.6544 -162.4945 -141.5884 457710.9680 -20.7498 -22.1588 PRESSURE: 406650 168.896 269.228 394.21 263.217 213.99 -236.328 252.589 -83.0539 55.3805 GPRESSURE: 406650 303.467 270.592 280.488 199.833 89.308 -263.04 131.969 32.7406 150.486 PRESSAVG: 406650 30.2916 282.529 27.6638 -12.0574 -84.5286 -108.467 3.90095 2.57581 -118.697 GPRESSAVG: 406650 29.977 282.001 22.1956 -15.3303 -92.3883 -108.832 5.12615 2.82461 -115.71 ENERGY: 406650 2796.4310 12024.0492 6346.9344 248.2768 -122365.6317 1929.7836 744.0465 0.0000 30935.6096 -67340.5006 301.2463 -67118.2228 -67138.2875 300.8640 146.0889 181.0870 457261.7219 -57.6448 -59.3737 TCL: membrane dimensions at step 155700: {16.2792890747 -15.1004380836} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5281 5284 5329 5416 5422 5611 5713 5740 5827 5836 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14979 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 23800 25804 27397 28159 28291 30867 30921 30945 32708 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5425 5584 5662 5716 9906 9939 10101 10122 10188 10350 10353 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15045 15066 15288 15357 15420 15471 15486 15489 15522 15615 15618 15654 15987 16032 16068 16077 16083 18982 19030 19060 19177 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 23392 24403 24928 24979 25456 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38677 38833 39331 39715 40126 43858 44842 44932 45196 45202 TCL: Reassign waters to push at step: 155700 PRESSURE: 406700 -365.24 -188.869 323.968 146.202 79.4047 304.214 175.433 50.2781 226.346 GPRESSURE: 406700 -292.136 -248.423 336.79 179.905 154.549 253.804 233.784 32.1551 131.197 PRESSAVG: 406700 78.8794 -115.306 176.882 139.238 5.99697 9.33133 -20.2425 3.98035 40.8148 GPRESSAVG: 406700 82.6554 -115.715 171.794 139.5 3.49399 4.09769 -11.4476 6.06011 37.0752 ENERGY: 406700 2700.3434 12126.1664 6309.4400 249.4495 -122155.1745 1763.5296 732.7661 0.0000 30911.3629 -67362.1166 301.0102 -67145.7972 -67148.1622 300.6483 -19.8297 -2.1301 457284.0854 41.8970 41.0749 PRESSURE: 406750 469.859 -154.475 233.807 227.101 -492.137 428.232 82.3595 157.555 272.864 GPRESSURE: 406750 542.688 -70.1368 364.29 267.058 -516.197 363.511 141.292 309.173 277.91 PRESSAVG: 406750 -7.85558 -0.998847 159.706 427.723 40.7433 244.144 29.332 -82.2039 -20.0079 GPRESSAVG: 406750 -6.4216 1.86245 166.893 427.929 45.0832 244.027 27.2487 -94.4715 -17.6906 ENERGY: 406750 2769.0107 12128.3618 6369.9911 259.0199 -122573.7750 1874.8454 756.9491 0.0000 30866.6140 -67548.9830 300.5745 -67333.2294 -67335.5356 300.9285 83.5289 101.4669 457344.1980 4.2933 6.9903 TCL: membrane dimensions at step 155800: {16.3253820812 -15.1368100618} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5611 5713 5740 5827 5836 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 14871 14880 14925 14979 14982 15120 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 23800 25804 27397 28159 28861 30702 30834 30867 30921 30945 32708 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5068 5158 5182 5323 5425 5584 5662 5716 9906 9939 10101 10113 10122 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 10821 10878 11082 14913 14955 14994 15045 15066 15288 15357 15420 15471 15486 15489 15522 15615 15654 15987 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 23392 24403 24928 24979 25456 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38833 39331 39715 40126 43387 43513 43858 44842 44932 45196 TCL: Reassign waters to push at step: 155800 PRESSURE: 406800 295.929 56.3361 307.922 121.245 103.653 227.18 340.35 19.1014 299.571 GPRESSURE: 406800 361.095 11.0474 166.234 240.694 274.076 237.098 418.504 163.4 152.41 PRESSAVG: 406800 27.1513 144.774 188.072 356.384 -144.334 204.69 113.621 -5.1063 -105.018 GPRESSAVG: 406800 26.2557 133.166 179.621 369.8 -148.586 197.079 107.394 6.34887 -104.246 ENERGY: 406800 2695.5330 11972.5007 6329.8416 262.8420 -122156.8998 1885.7177 728.6365 0.0000 30736.9707 -67544.8577 299.3120 -67330.3205 -67328.6962 299.8498 233.0507 262.5269 457837.1684 -74.0671 -75.5254 PRESSURE: 406850 -494.578 93.4255 97.2812 146.53 -747.169 289.241 102.642 430.431 -289.733 GPRESSURE: 406850 -353.486 33.3071 75.292 215.945 -690.193 242.807 228.222 425.486 -418.761 PRESSAVG: 406850 -66.7688 -84.7897 107.659 -58.5147 112.718 187.132 135.717 110.878 98.856 GPRESSAVG: 406850 -65.2704 -73.7605 111.43 -63.8687 120.379 188.316 144.881 118.802 91.9715 ENERGY: 406850 2745.0765 12000.1969 6344.2922 256.0390 -122298.2982 1671.4979 748.2243 0.0000 30935.7433 -67597.2281 301.2476 -67380.5302 -67384.2142 299.4785 -510.4931 -487.4801 457956.7453 48.2683 49.0266 TCL: membrane dimensions at step 155900: {16.3449192934 -15.1591576686} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5611 5713 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14979 14982 15120 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 23800 25804 26512 27397 28159 28291 28861 30702 30867 30921 30945 32708 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4771 4855 4948 4966 5158 5221 5323 5425 5584 5716 9906 9939 10101 10113 10122 10188 10353 10383 10455 10590 10596 10698 10818 10821 10878 11082 14913 14955 14994 15066 15102 15288 15357 15420 15471 15486 15489 15522 15615 15618 15654 15987 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19411 19558 19678 19744 19813 19876 20764 21346 22462 22978 24403 24928 24979 25456 25849 26110 26368 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 39331 39715 40126 43387 43858 44842 44932 45196 TCL: Reassign waters to push at step: 155900 PRESSURE: 406900 -223.585 -157.624 427.071 -198.141 -220.865 -36.3989 257.14 226.676 -278.786 GPRESSURE: 406900 -155.014 -171.824 481.614 -8.3307 -336.896 -42.0848 289.971 182.621 -164.044 PRESSAVG: 406900 50.8155 -122.008 210.495 -62.4765 -62.2266 -136.652 155.74 70.4532 23.0651 GPRESSAVG: 406900 61.8481 -122.528 210.724 -70.4127 -59.3087 -135.862 147.303 60.6228 20.3414 ENERGY: 406900 2746.8608 12081.6643 6321.0933 257.8438 -122378.8641 1972.3767 766.6770 0.0000 30716.8569 -67515.4914 299.1162 -67301.4438 -67296.0834 299.8702 -241.0787 -218.6515 457263.9349 3.8846 7.6269 PRESSURE: 406950 -495.632 127.824 68.8227 -102.213 54.9896 -246.59 -340.701 -115.451 243.078 GPRESSURE: 406950 -423.417 181.214 100.459 52.394 142.564 -173.376 -210.368 -28.0355 187.937 PRESSAVG: 406950 -28.6436 -59.753 293.71 -207.816 51.3513 -230.384 -18.5212 -20.419 -20.7309 GPRESSAVG: 406950 -38.9713 -57.2728 290.741 -201.806 53.0106 -220.038 -10.143 -27.7306 -11.431 ENERGY: 406950 2754.1251 12048.2577 6304.2384 238.0454 -122203.3635 1748.8281 718.1773 0.0000 30860.5283 -67531.1632 300.5152 -67316.1371 -67314.2895 300.2755 -65.8548 -30.9721 457176.2946 0.6589 0.8694 TCL: membrane dimensions at step 156000: {16.3541661497 -15.2364913444} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14979 14982 15120 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20545 20818 23800 25804 27235 27397 28159 28291 28861 30702 30867 30921 30945 32708 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4771 4855 4948 4966 5158 5221 5323 5347 5425 5584 5662 5716 9906 9939 10101 10113 10122 10188 10353 10383 10455 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15102 15288 15357 15420 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19411 19558 19678 19744 19813 19876 20764 21346 22462 22978 24403 24928 24979 25393 25456 25849 26110 26368 26746 27346 28519 30876 30882 30891 32765 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 39331 39550 39715 40126 43858 44842 44932 45253 45634 TCL: Reassign waters to push at step: 156000 PRESSURE: 407000 -115.189 113.375 205.553 308.514 -80.8476 -44.8546 56.1282 -74.2101 -413.835 GPRESSURE: 407000 -61.3243 336.226 205.342 335.16 -27.6933 -98.7388 121.585 -69.5013 -429.712 PRESSAVG: 407000 -22.4879 108.973 247.815 73.5466 103.1 -39.1234 -68.3328 -10.9667 35.5896 GPRESSAVG: 407000 -15.3224 101.889 247.774 64.1676 102.316 -47.2501 -68.5252 5.50547 30.0239 TIMING: 407000 CPU: 4387.02, 0.0281207/step Wall: 4387.02, 0.0281207/step, 0.742075 hours remaining, 87910 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 407000 2798.7608 11964.2100 6360.5721 246.3452 -122141.4560 1587.3205 737.6557 0.0000 30808.1288 -67638.4628 300.0049 -67421.8976 -67422.9650 299.8635 -203.2907 -172.9099 457959.1625 38.7339 39.0059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 407000 WRITING COORDINATES TO DCD FILE AT STEP 407000 WRITING COORDINATES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 407050 -255.488 76.1692 17.9925 181.496 -350.394 -169.367 488.038 121.927 72.2725 GPRESSURE: 407050 -181.039 47.3263 116.344 144.118 -363.69 -165.774 352.571 118.526 58.4263 PRESSAVG: 407050 -38.175 37.0444 165.953 285.061 -59.4927 36.2708 262.674 112.641 -76.5349 GPRESSAVG: 407050 -30.3209 44.014 159.696 288.811 -64.7172 39.9951 267.815 114.645 -76.233 ENERGY: 407050 2750.6189 12096.3970 6307.7154 247.0718 -122083.4675 1586.8842 736.5401 0.0000 30763.4591 -67594.7810 299.5700 -67376.6972 -67383.5690 299.4558 -177.8696 -162.1010 458117.3795 -58.0675 -57.0904 TCL: membrane dimensions at step 156100: {16.3811111533 -15.24316972} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15120 15240 15345 15633 15768 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20818 21766 23800 25804 25852 27397 28159 28291 28861 30702 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5221 5323 5347 5425 5584 5662 5716 9876 9906 9939 10101 10113 10122 10188 10353 10383 10455 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15102 15288 15357 15420 15471 15486 15489 15522 15615 15654 15987 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 23392 24403 24928 24979 25393 25456 25732 25849 26110 27346 28519 30876 30882 30891 32765 32855 34603 34726 34732 34762 34780 36588 36657 37693 38086 38197 38833 39331 39715 40126 43387 43513 43858 44842 44932 45253 45634 TCL: Reassign waters to push at step: 156100 PRESSURE: 407100 265.291 -10.103 -458.642 -179.937 391.659 -414.07 -10.2063 -120.629 220.198 GPRESSURE: 407100 312.101 -2.30304 -384.972 -292.995 419.452 -397.401 -10.5113 -92.626 181.007 PRESSAVG: 407100 34.4117 74.3661 -337.206 34.8652 -45.54 -300.905 154.837 -31.0583 138.788 GPRESSAVG: 407100 31.8558 80.6178 -339.164 37.0656 -39.9123 -297.861 159.988 -26.9362 137.33 ENERGY: 407100 2749.8373 12067.7615 6325.8484 243.9861 -122370.5668 1876.8166 735.6482 0.0000 30615.6697 -67754.9989 298.1308 -67539.9277 -67537.9702 299.4247 292.3824 304.1868 457869.4887 42.5533 43.0910 PRESSURE: 407150 379.36 31.4333 -335.064 -103.704 196.523 -216.801 -246.595 54.6659 21.4446 GPRESSURE: 407150 329.611 77.3119 -336.756 -181.047 275.367 -275.52 -258.23 11.6105 65.326 PRESSAVG: 407150 -89.4092 -52.2555 -326.239 -236.198 111.99 -423.588 -49.6091 -73.4377 -35.332 GPRESSAVG: 407150 -91.9087 -63.2461 -319.96 -226.998 123.138 -410.25 -59.6903 -79.3424 -41.6295 ENERGY: 407150 2792.7324 12072.7123 6322.2210 240.6584 -122236.4655 1895.5043 730.3420 0.0000 30481.6463 -67700.6488 296.8257 -67480.4071 -67499.3029 298.5838 199.1092 223.4347 457482.2039 -4.2503 -3.4667 TCL: membrane dimensions at step 156200: {16.3506336628 -15.1646269034} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5611 5740 5827 5836 5905 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15120 15240 15345 15633 15768 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21766 23800 25804 25852 26197 27397 28159 28291 29017 30702 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4741 4771 4855 4948 4966 5158 5221 5323 5347 5584 5716 9906 9939 10101 10113 10122 10188 10353 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15102 15288 15357 15420 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 23392 24403 24979 25393 25456 25849 26110 27346 28519 30876 30882 30891 32765 34603 34726 34732 34762 34780 36588 36657 36723 37195 37693 38086 38197 38440 38833 39331 39715 40126 43387 43513 43858 44842 44932 45202 45253 45634 TCL: Reassign waters to push at step: 156200 PRESSURE: 407200 -127.905 -556.921 97.1394 -638.42 -149.557 315.342 6.25817 181.667 34.9499 GPRESSURE: 407200 -40.2823 -400.707 201.407 -572.064 -110.552 320.566 12.0114 208.973 -26.6743 PRESSAVG: 407200 94.2503 -213.441 -148.553 -312.085 75.619 -121.973 -167.803 -112.205 61.5947 GPRESSAVG: 407200 92.9742 -212.62 -153.639 -318.667 70.5515 -125.637 -161.945 -106.713 64.7725 ENERGY: 407200 2815.5692 12103.0654 6282.0283 253.5379 -122566.1562 1949.1324 734.7083 0.0000 30814.7774 -67613.3373 300.0697 -67395.1531 -67403.4349 299.5598 -80.8373 -59.1695 457135.1957 77.1547 76.0994 PRESSURE: 407250 32.3567 -131.065 -15.0694 122.462 203.682 230.094 -139.65 -131.47 124.509 GPRESSURE: 407250 207.451 -185.601 8.7953 243.51 113.615 291.401 75.0682 -95.9987 115.221 PRESSAVG: 407250 -33.1304 -217.35 65.2612 -159.475 5.20167 83.5382 -66.1303 -171.645 -38.0308 GPRESSAVG: 407250 -34.3187 -213.471 62.6728 -162.499 -0.955508 88.4012 -52.2561 -171.251 -37.068 ENERGY: 407250 2784.7436 12104.0798 6340.8132 229.0539 -122598.6085 1955.2617 732.9579 0.0000 30711.3912 -67740.3072 299.0629 -67527.4714 -67514.1362 299.4583 120.1824 145.4292 456586.0365 -21.9865 -24.1141 TCL: membrane dimensions at step 156300: {16.3076707235 -15.1474703473} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15120 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20818 21124 21766 23800 25804 25852 27397 28159 28291 30702 30867 30921 30945 32708 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4741 4771 4855 4948 4966 5221 5323 5584 5716 9876 9906 9939 10101 10113 10188 10353 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15102 15288 15357 15420 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 23392 24979 25393 25456 25849 26110 26368 27346 28519 30876 30882 30891 32765 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 40126 43306 43387 43513 43858 44842 44932 45319 45634 TCL: Reassign waters to push at step: 156300 PRESSURE: 407300 -306.924 -110.337 465.269 267.929 -112.06 297.801 200.754 -27.2405 -97.6337 GPRESSURE: 407300 -290.908 -145.191 294.956 320.892 -74.6033 231.02 319.364 -39.8595 -35.373 PRESSAVG: 407300 -38.7528 -47.2432 240.064 335.104 67.8801 318.237 -57.9775 -82.7585 -23.9397 GPRESSAVG: 407300 -44.9102 -48.5502 245.853 342.217 71.7211 308.014 -74.2722 -85.2716 -21.7855 ENERGY: 407300 2802.3282 12114.2768 6286.6503 237.1526 -122647.5450 1887.0859 732.1048 0.0000 30696.5564 -67891.3899 298.9185 -67673.5657 -67678.6369 299.4770 -172.2058 -133.6280 456163.3187 1.7292 1.6751 PRESSURE: 407350 -254.806 179.103 36.3756 394.158 -257.707 461.899 200.631 152.804 -217.316 GPRESSURE: 407350 -327.141 156.939 146.699 412.146 -183.155 479.833 344.388 220.112 -139.557 PRESSAVG: 407350 74.8382 -13.5511 37.0044 340.216 84.4202 567.801 -24.3937 246.507 -45.8642 GPRESSAVG: 407350 77.0761 -11.0403 33.629 332.058 82.7228 565.464 -22.5606 253.183 -50.831 ENERGY: 407350 2757.9978 11969.7205 6308.7173 253.0748 -122454.8485 1700.2955 719.2776 0.0000 30806.9797 -67938.7853 299.9938 -67726.4603 -67710.7894 299.2803 -243.2760 -216.6176 456226.4002 37.7981 36.3226 LDB: TIME 4407.21 LOAD: AVG 2.60795 MAX 2.73308 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.692755 LDB: TIME 4407.22 LOAD: AVG 2.60795 MAX 2.65943 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.692755 TCL: membrane dimensions at step 156400: {16.3352395243 -15.1117162704} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4915 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15120 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20818 23800 25804 25852 27235 27397 28159 28291 30702 30867 30921 30945 32708 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5221 5584 5716 9906 9939 10101 10113 10188 10353 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15387 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19000 19030 19060 19177 19195 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 23392 24403 24979 25456 25849 26110 27346 28519 30876 30882 30891 32765 34603 34726 34732 34762 34780 36657 36723 37606 37693 38086 38197 38833 39331 39715 40126 40234 43306 43858 44842 44932 45634 TCL: Reassign waters to push at step: 156400 PRESSURE: 407400 228.312 91.8614 116.288 -10.7539 311.757 -85.3892 341.448 -216.342 689.784 GPRESSURE: 407400 228.905 113.424 -6.35195 101.626 436.01 -119.8 369.935 -188.731 645.024 PRESSAVG: 407400 20.4756 176.088 -174.687 228.973 -105.581 305.316 84.9231 60.8671 104.956 GPRESSAVG: 407400 22.5317 172.303 -175.593 232.348 -102.377 312.217 84.7829 52.5204 95.383 ENERGY: 407400 2747.2373 11986.5193 6383.4781 239.0932 -122857.9697 2045.2608 732.1560 0.0000 30860.9976 -67863.2274 300.5198 -67646.7870 -67649.6809 299.5642 409.9511 436.6461 455806.2855 6.6168 5.1792 PRESSURE: 407450 232.617 -281.726 189.472 -549.057 -542.917 -471.206 -95.0495 -158.826 121.278 GPRESSURE: 407450 184.354 -112.335 16.144 -525.41 -393.11 -549.045 -164.364 80.2658 79.6867 PRESSAVG: 407450 60.6691 -0.350539 -19.7643 -213.062 6.43789 -20.3104 -57.2215 119.49 -83.1077 GPRESSAVG: 407450 56.3314 7.79876 -21.0901 -200.198 7.95901 -36.9793 -65.5771 124.904 -80.4206 ENERGY: 407450 2788.6305 11873.3138 6349.3702 245.9302 -122430.5002 1877.7119 733.7658 0.0000 30757.3511 -67804.4267 299.5105 -67592.6011 -67579.3692 299.1081 -63.0076 -43.0230 456416.0813 -5.3336 -5.3767 TCL: membrane dimensions at step 156500: {16.3518000275 -15.0947402651} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4915 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14979 14982 15120 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 19837 20071 20485 20539 20818 23800 25804 25852 26197 27235 27397 28159 28291 30702 30867 30921 30945 32708 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4576 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5221 5323 5584 5662 5716 9906 9939 10101 10113 10188 10320 10353 10383 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15093 15288 15357 15420 15471 15486 15489 15522 15615 15618 16032 16068 16077 16083 18982 19030 19060 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 30891 32765 34603 34726 34732 34762 34780 36657 37606 37693 38086 38197 39331 39715 40126 40234 43306 43513 43858 44842 44932 45634 TCL: Reassign waters to push at step: 156500 PRESSURE: 407500 35.084 307.233 273.564 136.302 518.001 -391.906 58.0625 -61.4105 -243.428 GPRESSURE: 407500 87.0492 124.944 220.587 2.62733 423.975 -400.002 -64.2674 -71.6367 -183.404 PRESSAVG: 407500 -12.3006 -30.9007 204.687 -262.361 -44.5658 -390.315 -94.1666 -9.60711 2.75113 GPRESSAVG: 407500 -12.1069 -33.3028 212.536 -275.06 -45.5637 -383.85 -93.3876 -0.590837 -0.81779 TIMING: 407500 CPU: 4401.13, 0.0282283/step Wall: 4401.13, 0.0282283/step, 0.740992 hours remaining, 87756 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 407500 2758.8475 11934.5774 6407.6887 249.4755 -122555.4015 1959.2637 744.0606 0.0000 30756.2488 -67745.2393 299.4997 -67530.8908 -67526.1762 298.8684 103.2190 109.2067 455714.3484 -18.0384 -19.4961 PRESSURE: 407550 433.375 17.1771 100.461 119.624 -358 -321.817 -130.889 -427.41 389.71 GPRESSURE: 407550 382.192 15.7089 -14.6643 243.756 -238.865 -168.486 -317.242 -456.352 429.578 PRESSAVG: 407550 70.6483 -18.8994 25.3265 -7.0452 -83.7148 -243.846 -170.261 -115.316 -30.5504 GPRESSAVG: 407550 75.215 -19.0418 21.1825 -0.923268 -83.7922 -228.593 -161.718 -124.008 -30.1496 ENERGY: 407550 2780.8766 12112.0585 6412.1432 257.0847 -122659.3924 1893.7266 721.7523 0.0000 30769.6138 -67712.1366 299.6299 -67492.9096 -67507.0238 300.4166 155.0283 190.9686 455189.3225 -14.5389 -12.9089 TCL: membrane dimensions at step 156600: {16.3521535099 -15.0800122162} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5416 5422 5482 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14979 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20818 21766 23800 25804 25852 27397 28159 28291 30702 30834 30867 30921 30945 32708 32819 34717 34744 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5584 5716 9906 9939 10101 10113 10188 10353 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15288 15357 15420 15471 15486 15489 15522 15615 15654 16032 16068 16077 16083 18982 19030 19060 19234 19246 19276 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 30891 32765 34603 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38833 39331 39715 40126 40234 43387 43513 43858 44932 45094 45634 TCL: Reassign waters to push at step: 156600 PRESSURE: 407600 -400.077 222.299 -102.241 327.967 -383.379 263.466 -205.288 -59.1688 -248.847 GPRESSURE: 407600 -532.5 329.028 -88.9141 341.042 -219.6 125.222 -298.297 -153.005 -245.049 PRESSAVG: 407600 67.0512 109.594 13.9556 212.881 42.6567 -12.8715 -111.555 -242.845 -23.0426 GPRESSAVG: 407600 67.5982 113.703 16.4992 215.346 44.2564 -23.3982 -123.666 -246.629 -17.0423 ENERGY: 407600 2785.7758 11910.4706 6376.2428 244.9615 -122475.0283 1779.6643 730.1349 0.0000 30954.8093 -67692.9692 301.4333 -67478.2000 -67476.2290 300.3002 -344.1008 -332.3829 455941.7513 28.8885 31.6041 PRESSURE: 407650 -210.118 -46.2648 -125.921 -41.7432 -40.2782 162.976 -144.51 -18.6118 55.6942 GPRESSURE: 407650 -252.498 5.40154 -219.93 -93.4614 -36.8722 134.083 -139.147 65.6292 150.791 PRESSAVG: 407650 -16.9302 18.4532 85.6165 104.016 66.8936 231.99 19.9271 -70.4721 -59.7817 GPRESSAVG: 407650 -15.0718 5.66697 80.7435 102.352 66.1373 225.89 21.1155 -64.0301 -55.5685 ENERGY: 407650 2771.0546 12042.7461 6336.9624 261.7182 -122216.4451 1622.9659 716.5699 0.0000 30743.1617 -67721.2663 299.3723 -67505.1529 -67507.2998 299.6535 -64.9008 -46.1931 456316.3214 -3.2728 -1.5010 TCL: membrane dimensions at step 156700: {16.3397490776 -15.1111365327} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5329 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 23800 25804 25852 27397 28159 30702 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4741 4771 4855 4948 4966 5158 5323 5584 5662 5716 9906 9939 10101 10113 10188 10353 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15093 15288 15357 15420 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 18982 19030 19060 19177 19234 19246 19276 19333 19357 19411 19558 19678 19717 19744 19813 19876 20764 21346 22462 22978 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 30891 32765 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38440 38833 39331 39715 40126 40234 43387 43513 43858 44932 45094 TCL: Reassign waters to push at step: 156700 PRESSURE: 407700 69.2697 -168.195 -49.0481 -182.883 95.7868 -158.175 -46.6052 -130.559 121.154 GPRESSURE: 407700 79.6164 -173.966 -153.006 -320.214 154.905 -216.785 -62.1932 77.0664 141.645 PRESSAVG: 407700 -42.2866 -134.326 159.724 -145.56 17.486 86.5356 128.601 59.4208 65.0328 GPRESSAVG: 407700 -34.9403 -129.662 162.67 -137.88 17.154 100.012 129.678 56.1278 59.9573 ENERGY: 407700 2740.5238 11968.2770 6361.8179 248.4943 -122497.2776 1891.0471 710.1425 0.0000 30829.7187 -67747.2566 300.2152 -67528.4441 -67542.9563 299.5036 95.4035 125.3888 455908.1495 13.4107 14.0570 PRESSURE: 407750 -70.6408 -185.927 218.58 -288.198 316.183 438.152 286.055 239.503 -125.032 GPRESSURE: 407750 -5.01634 -177.561 265.248 -144.942 331.552 301.152 233.679 451.906 -99.3724 PRESSAVG: 407750 -82.6612 2.60067 221.363 -76.7204 -16.4242 198.058 235.531 43.578 -48.1535 GPRESSAVG: 407750 -91.3948 3.98575 220.728 -81.5483 -12.7383 193.124 229.339 44.1779 -39.3656 ENERGY: 407750 2741.0235 12019.9994 6397.3800 253.1097 -122487.7932 1844.6007 710.9156 0.0000 30709.5602 -67811.2042 299.0451 -67592.6589 -67602.1948 299.3717 40.1699 75.7210 456031.7149 -49.0796 -47.8329 TCL: membrane dimensions at step 156800: {16.4254419898 -15.0734736604} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 19837 20071 20485 20539 20818 21124 23800 25804 25852 27235 27397 28159 28291 30702 30867 30921 30945 32708 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4576 4585 4624 4651 4654 4681 4702 4741 4771 4855 4948 4966 5158 5323 5584 5662 5716 9906 9939 10101 10113 10188 10353 10383 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15387 15420 15471 15486 15489 15522 15615 15618 15654 15987 16032 16068 16077 16083 18982 19030 19060 19177 19234 19276 19333 19357 19411 19558 19678 19744 19813 19876 20764 21346 22462 22978 24928 24979 25393 25456 25732 25849 26110 27346 28519 30876 30882 30891 32765 34603 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38833 39271 39331 39715 40126 43387 43513 43858 45634 TCL: Reassign waters to push at step: 156800 PRESSURE: 407800 -29.4594 112.583 -244.729 -126.281 17.7163 168.894 -347.318 -32.016 353.826 GPRESSURE: 407800 118.168 171.488 46.0837 -183.613 37.4474 216.278 -387.818 115.687 247.441 PRESSAVG: 407800 8.535 13.984 71.2703 -156.191 -90.7791 250.503 95.9143 46.9676 22.9708 GPRESSAVG: 407800 20.5836 14.1761 75.3267 -164.14 -98.7542 249.037 108.465 58.3211 16.9526 ENERGY: 407800 2788.2257 12133.1587 6356.9650 255.4160 -122586.0841 1909.2928 720.7024 0.0000 30630.5549 -67791.7685 298.2758 -67572.8402 -67588.4812 299.2974 114.0276 134.3523 455995.9361 -19.7578 -20.4060 PRESSURE: 407850 -19.2983 142.742 -184.353 24.0574 -110.987 203.79 -431.641 469 -8.97334 GPRESSURE: 407850 -58.3117 147.25 -212.853 -0.583723 -55.7152 45.285 -470.128 359.088 52.2097 PRESSAVG: 407850 -82.839 139.453 -151.983 -46.5134 78.6387 185.966 -279.045 201.933 -8.12742 GPRESSAVG: 407850 -88.6807 130.599 -162.489 -36.7619 81.5745 192.334 -281.215 190.826 -2.34154 ENERGY: 407850 2757.0825 12020.5472 6411.5596 251.5207 -122201.0163 1575.6255 740.9263 0.0000 30691.7802 -67751.9743 298.8720 -67536.3942 -67538.5377 299.5128 -46.4195 -20.6058 456066.2705 -4.1092 -3.1493 TCL: membrane dimensions at step 156900: {16.4446170713 -15.0331207975} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 10797 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20398 20485 20539 20818 21124 23452 23800 25804 25852 26512 27235 27397 28159 28291 30702 30867 30921 30945 32708 32819 34717 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4444 4480 4537 4576 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5347 5584 5662 5716 9906 9939 10101 10113 10122 10188 10353 10383 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15387 15420 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 18982 19030 19060 19177 19195 19234 19246 19276 19333 19357 19558 19678 19744 19813 19876 20764 21346 22462 22978 24928 24979 25393 25456 25732 25849 26110 26368 27346 28519 30876 30882 30891 32765 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 39271 39331 39643 39715 40126 43306 43387 43513 43858 44932 45634 TCL: Reassign waters to push at step: 156900 PRESSURE: 407900 -452.687 128.116 137.15 108.13 -372.972 -86.2605 -244.26 15.089 -181.903 GPRESSURE: 407900 -403.187 13.9756 179.851 40.6049 -319.042 -163.286 -208.197 199.02 -200.355 PRESSAVG: 407900 106.948 170.571 80.6119 47.9541 27.2832 51.5514 -257.22 249.021 -49.2691 GPRESSAVG: 407900 107.615 179.646 81.4038 31.9474 29.1756 40.1722 -257.57 251.817 -50.2866 ENERGY: 407900 2793.7232 11866.7126 6367.2536 258.2642 -122046.1103 1525.7855 746.5243 0.0000 30661.3587 -67826.4883 298.5757 -67615.7146 -67600.2226 299.6851 -335.8540 -307.5280 456054.3683 28.3207 28.8347 PRESSURE: 407950 -205.534 -191.792 157.665 -131.454 135.118 141.304 -155.535 109.003 -180.54 GPRESSURE: 407950 -171.251 -296.849 135.057 -8.35766 121.333 59.477 -110.938 46.9863 -145.111 PRESSAVG: 407950 -58.3149 134.351 174.725 145.483 -46.1111 -89.3303 -173.124 -110.335 61.3344 GPRESSAVG: 407950 -47.429 128.013 178.643 146.765 -51.6886 -89.2075 -172.744 -103.812 56.0672 ENERGY: 407950 2779.5019 11877.7886 6345.4961 232.1736 -122230.6475 1723.9293 735.3408 0.0000 30612.1202 -67924.2969 298.0962 -67710.7530 -67707.3009 298.6675 -83.6521 -65.0097 456162.6030 -14.3639 -14.3501 TCL: membrane dimensions at step 157000: {16.4738394113 -15.0593360312} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5611 5737 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 10797 11181 14871 14880 14925 14982 15240 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21124 23800 25804 25852 26512 27235 27397 28159 28291 30702 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4576 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5347 5584 5662 5716 5809 9906 9939 10101 10113 10188 10353 10383 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15288 15420 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 18982 19030 19060 19177 19234 19276 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 24928 24979 25393 25456 25849 26110 26368 27346 28519 30876 30882 30891 32765 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38833 39331 39715 40126 40234 43306 43387 43513 43858 44932 TCL: Reassign waters to push at step: 157000 WRITING COORDINATES TO DCD FILE AT STEP 408000 WRITING COORDINATES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 408000 236.687 194.551 532.939 317.982 205.057 -316.668 409.672 -263.505 585.104 GPRESSURE: 408000 198.149 161.875 470.015 340.087 233.13 -341.437 425.481 -383.872 637.307 PRESSAVG: 408000 -20.462 -5.86273 312.889 81.9345 -17.998 -137.971 75.6204 -115.452 3.67911 GPRESSAVG: 408000 -32.7588 2.38334 302.517 94.8414 -5.34753 -123.054 75.7021 -115.028 4.38294 TIMING: 408000 CPU: 4415.09, 0.0279082/step Wall: 4415.09, 0.0279082/step, 0.728715 hours remaining, 88037 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 408000 2749.5508 11906.3975 6280.2360 246.1681 -122234.7397 1805.2329 695.8959 0.0000 30712.2078 -67839.0507 299.0709 -67622.5770 -67632.8943 299.1731 342.2824 356.1954 455585.6995 -11.5936 -11.2411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 408000 PRESSURE: 408050 -173.703 -166.723 28.8272 -218.456 -265.844 206.261 17.1768 304.578 -267.793 GPRESSURE: 408050 -148.54 -160.653 -10.2682 -88.5017 -315.082 117.616 -88.8163 232.788 -198.998 PRESSAVG: 408050 -31.0038 59.3872 152.353 72.3226 34.5218 -196.673 127.561 -157.362 8.71206 GPRESSAVG: 408050 -22.5737 56.6371 159.071 63.3624 22.0862 -203.599 133.13 -167.515 7.61709 ENERGY: 408050 2756.7067 11979.9723 6333.3586 240.4468 -122255.8844 1686.5733 718.1917 0.0000 30890.4548 -67650.1800 300.8066 -67435.1960 -67438.4316 299.8023 -235.7803 -220.8735 455759.0467 4.0767 2.3766 TCL: membrane dimensions at step 157100: {16.4391305074 -15.0770726748} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4915 5284 5329 5416 5422 5482 5611 5713 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 10797 14871 14880 14925 14982 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 23800 25804 27235 27397 28159 28291 30702 30867 30921 30945 32819 34717 34744 36720 39217 43003 44644 46624 TCL: Waters to push Down: 4480 4537 4576 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5347 5584 5662 5716 5809 9906 9939 10101 10188 10353 10383 10455 10461 10590 10698 10818 10821 10878 11082 14913 14955 14994 15066 15288 15357 15387 15420 15471 15486 15489 15522 15615 15987 16032 16068 16077 16083 18982 19030 19060 19234 19246 19276 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 23392 24928 24979 25456 25849 26110 27346 28519 30876 30882 30891 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 38086 38197 38833 39271 39331 39715 40126 40234 43306 43387 43513 43858 44932 TCL: Reassign waters to push at step: 157100 PRESSURE: 408100 -189.649 376.082 -107.729 55.2788 -327.507 -100.671 -88.9945 -89.3603 42.7276 GPRESSURE: 408100 -315.482 270.046 -172.729 83.3526 -268.176 -162.508 -256.967 14.2931 166.144 PRESSAVG: 408100 0.92239 -9.86566 149.708 -190.377 -109.531 -67.3802 136.528 1.86206 -9.151 GPRESSAVG: 408100 -5.45433 -14.4664 150.437 -173.669 -109.121 -61.9253 127.048 12.9591 -4.38695 ENERGY: 408100 2739.0059 11985.8879 6361.6306 252.6426 -122107.5925 1623.6533 743.7731 0.0000 30719.0383 -67681.9608 299.1374 -67468.2768 -67466.2254 299.7596 -158.1427 -139.1710 456108.4409 -39.2531 -39.6542 PRESSURE: 408150 -92.5306 -103.249 -350.169 -220.442 -201.295 42.268 -5.43589 183.067 570.26 GPRESSURE: 408150 71.706 -268.612 -290.611 -261.623 -91.4341 -128.642 -71.4998 202.698 397.388 PRESSAVG: 408150 -112.222 98.7533 -489.464 -164.813 34.7215 100.002 -300.615 134.028 43.2407 GPRESSAVG: 408150 -111.359 93.5591 -485.412 -175.005 39.0603 97.2068 -287.982 121.213 35.1068 ENERGY: 408150 2735.2714 11962.0153 6329.9743 239.6986 -122189.3780 1739.8755 724.5767 0.0000 30760.0965 -67697.8698 299.5372 -67482.5216 -67488.5777 300.0222 92.1448 125.8866 455768.4752 -11.4199 -12.3974 TCL: membrane dimensions at step 157200: {16.4314046439 -15.1042569872} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5284 5329 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 10797 14871 14880 14925 14982 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 23452 23800 25804 25852 27235 27397 28159 30702 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 TCL: Waters to push Down: 4444 4480 4537 4576 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5347 5584 5662 5716 5809 9906 9939 10101 10113 10188 10320 10353 10383 10455 10461 10590 10698 10818 10821 11082 14913 14994 15066 15288 15387 15420 15471 15486 15489 15522 15615 15987 16032 16068 16077 16083 18982 19030 19060 19177 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 24928 24979 25456 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36657 36723 37606 37693 38086 38197 38833 39331 39715 40126 40234 43387 43513 43858 44932 45634 TCL: Reassign waters to push at step: 157200 PRESSURE: 408200 151.923 -183.283 -388.766 -102.152 278.127 -106.584 186.563 315.203 110.773 GPRESSURE: 408200 190.877 22.8317 -299.768 -61.3356 268.242 -241.808 176.868 351.265 141.255 PRESSAVG: 408200 85.6419 -43.0524 -369.515 -32.3462 -73.6217 -217.023 108.618 80.2498 -56.4939 GPRESSAVG: 408200 87.0091 -34.5682 -378.816 -35.9719 -71.1823 -219.458 109.096 93.0541 -55.0032 ENERGY: 408200 2760.6945 11943.2548 6251.4842 243.6675 -122269.2077 1827.8091 744.9716 0.0000 30873.3032 -67624.0227 300.6396 -67405.6527 -67420.7326 300.4160 180.2745 200.1247 456085.9601 -14.8246 -13.0588 PRESSURE: 408250 -62.1897 -8.50155 115.04 26.7507 274.932 -256.574 112.644 -141.622 -584.459 GPRESSURE: 408250 -66.2958 -31.4519 261.767 -16.4384 368.166 -208.893 64.5983 1.34245 -607.915 PRESSAVG: 408250 -81.6176 -20.4597 -170.502 24.6041 9.05861 -265.028 147.571 16.5419 -75.142 GPRESSAVG: 408250 -83.9282 -18.5024 -156.906 24.4851 6.40595 -262.012 132.881 4.26558 -72.38 ENERGY: 408250 2717.9868 11973.0345 6358.2698 279.3300 -122000.3334 1680.7418 732.3654 0.0000 30764.6444 -67493.9607 299.5815 -67282.5677 -67271.3813 299.8244 -123.9057 -102.0148 456992.7009 -49.2337 -49.9674 TCL: membrane dimensions at step 157300: {16.4721912362 -15.139034833} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 10797 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 23800 25804 25852 26512 27235 27397 28159 30702 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 46627 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5221 5323 5347 5425 5584 5662 5716 5809 9906 9939 10101 10113 10122 10188 10353 10383 10455 10461 10590 10698 10818 10821 10878 10971 11082 14913 14994 15066 15288 15387 15420 15471 15486 15489 15522 15615 15987 16032 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 24928 24979 25456 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37099 37606 37693 37804 38086 38197 38833 39331 39715 40126 40234 43387 43513 43858 45634 TCL: Reassign waters to push at step: 157300 PRESSURE: 408300 -153.779 -75.4279 504.004 11.4208 -310.502 222.723 81.0594 98.5236 -100.944 GPRESSURE: 408300 -71.666 -52.7903 386.876 -5.14691 -280.316 165.808 -48.2383 -40.4963 -80.3938 PRESSAVG: 408300 119.454 -142.023 78.1515 -42.4461 36.1477 -86.0517 -135.691 -102.291 15.5039 GPRESSAVG: 408300 117.451 -146.945 77.2135 -42.1717 45.6545 -83.4942 -120.337 -99.1603 13.239 ENERGY: 408300 2757.8053 11893.5546 6316.3089 242.0678 -122153.9255 1786.0402 749.4088 0.0000 30994.5707 -67414.1693 301.8205 -67198.6839 -67203.2049 299.4842 -188.4083 -144.1251 457936.1211 57.0352 58.7815 PRESSURE: 408350 252.1 159.65 530.094 18.0383 263.188 178.8 86.84 -64.2385 190.002 GPRESSURE: 408350 385.931 125.674 513.191 82.4555 226.42 105.15 -9.31683 -86.4951 146.181 PRESSAVG: 408350 -65.8403 -149.128 443.866 -219.089 -83.8973 28.5416 -40.0715 -193.954 -124.489 GPRESSAVG: 408350 -65.7532 -155.302 438.944 -231.672 -90.1146 21.6961 -42.0471 -193.926 -119.34 ENERGY: 408350 2785.9244 12065.1558 6288.2633 257.3760 -122196.6972 1800.9615 741.6003 0.0000 30816.9340 -67440.4817 300.0907 -67223.7996 -67232.1017 300.7757 235.0965 252.8441 457251.8562 -91.4090 -91.7357 TCL: membrane dimensions at step 157400: {16.4577278533 -15.1497867713} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 14871 14880 14925 14982 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 23800 25804 25852 26512 27397 28159 28291 28984 30702 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5221 5323 5584 5662 5716 5809 9906 9939 10101 10113 10122 10188 10353 10383 10455 10461 10590 10698 10818 10821 11082 14913 14994 15066 15288 15357 15387 15420 15471 15486 15489 15522 15615 15654 15987 16068 16077 16083 18982 19000 19030 19060 19234 19246 19276 19333 19357 19558 19678 19744 19813 19861 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37099 37606 37693 38086 38197 38833 39331 39715 40126 40234 43387 43513 43858 45634 TCL: Reassign waters to push at step: 157400 PRESSURE: 408400 17.7386 -78.8433 -42.8774 -130.828 309.894 -214.853 -177.05 21.6698 -53.4668 GPRESSURE: 408400 130.462 -154.738 -159.994 -138.218 199.244 -223.093 -10.9925 146.458 -14.5138 PRESSAVG: 408400 44.0141 86.6343 142.117 -40.4237 13.8431 3.91653 -82.4351 23.1414 4.05041 GPRESSAVG: 408400 50.2158 96.761 137.868 -43.2674 16.2511 4.52696 -82.3408 21.8667 7.79523 ENERGY: 408400 2767.4788 11851.6085 6286.7077 239.7880 -121868.1706 1613.6191 733.0208 0.0000 31039.9548 -67335.9929 302.2624 -67121.2102 -67124.9663 300.5184 91.3887 105.0640 457648.8898 20.6358 24.7540 PRESSURE: 408450 -43.5697 -183.156 -83.3916 -87.6241 34.4535 -209.528 -153.672 165.209 -135.87 GPRESSURE: 408450 -163.655 -195.982 22.6122 -288.315 189.711 -287.912 -126.371 120.516 -92.9691 PRESSAVG: 408450 -32.6863 -151.376 -146.304 -118.915 59.2704 -152.114 -233.73 196.838 86.6676 GPRESSAVG: 408450 -30.9942 -144.337 -142.893 -122.406 59.8448 -155.84 -237.848 200.349 86.9903 ENERGY: 408450 2723.7593 12003.4864 6367.1651 245.5842 -121762.2995 1619.0965 741.8726 0.0000 30869.0538 -67192.2816 300.5982 -66978.0400 -66982.0475 300.8184 -48.3288 -22.3042 457752.7622 37.7506 38.6136 TCL: membrane dimensions at step 157500: {16.4785950317 -15.0822262268} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5179 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20398 20485 20539 20818 21124 21766 23800 25804 25852 27235 27397 28159 28291 28984 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5221 5323 5584 5662 5716 5809 9906 9939 10101 10113 10188 10320 10353 10383 10455 10461 10590 10698 10818 10821 10878 11082 14913 14994 15066 15357 15420 15471 15486 15489 15522 15615 15654 15987 16068 16077 16083 18982 19000 19030 19060 19177 19234 19246 19276 19333 19357 19477 19558 19678 19744 19813 19861 19876 20764 21346 22462 22579 22978 23392 24928 24979 25456 25849 26110 26368 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 37804 38086 38197 39331 39715 39829 40126 40234 43306 43387 43513 43858 45634 TCL: Reassign waters to push at step: 157500 PRESSURE: 408500 -76.1522 -745.912 -236.412 -464.086 -345.084 -484.216 -189.159 -54.5241 -162.267 GPRESSURE: 408500 29.7615 -730.009 -284.628 -432.846 -268.713 -332.474 -273.621 -161.548 -274.315 PRESSAVG: 408500 89.1357 -328.7 -145.242 -137.418 48.2995 -233.025 -152.96 176.717 89.5999 GPRESSAVG: 408500 92.4346 -336.524 -133.088 -128.561 42.4646 -224.928 -163.007 169.234 90.1096 TIMING: 408500 CPU: 4429.07, 0.0279665/step Wall: 4429.07, 0.0279665/step, 0.726353 hours remaining, 87793 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 408500 2753.7529 12028.8391 6380.1579 258.4579 -121627.0863 1483.5336 753.2908 0.0000 30923.2645 -67045.7895 301.1261 -66831.4829 -66834.3717 301.6212 -194.5009 -171.0890 457302.2760 75.6784 75.0030 PRESSURE: 408550 -149.917 -309.632 84.7798 -82.4906 77.4249 -99.495 -64.8856 35.3706 236.599 GPRESSURE: 408550 -59.6772 -285.161 113.413 -164.463 55.2953 -52.169 -100.189 25.0605 212.583 PRESSAVG: 408550 -30.538 -165.922 -71.1739 102.399 -49.2353 -116.16 -116.528 180.918 -15.8726 GPRESSAVG: 408550 -21.8442 -161.754 -74.5337 98.2581 -47.1524 -105.183 -105.281 184.762 -27.7276 ENERGY: 408550 2730.9967 11907.9904 6351.3409 247.9837 -121984.9949 1811.2576 732.2424 0.0000 31154.5383 -67048.6451 303.3782 -66837.5700 -66824.9996 302.4548 54.7024 69.4004 456185.5210 -31.8820 -32.2414 TCL: membrane dimensions at step 157600: {16.4370343964 -15.0852464102} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 21766 23800 25804 25852 25921 26512 27235 27397 28159 28291 28984 30834 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5221 5323 5584 5662 5716 5809 9906 9939 10113 10188 10320 10353 10383 10455 10461 10590 10698 10818 10821 10878 11082 14913 14949 14994 15066 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19177 19234 19246 19276 19333 19357 19477 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25849 26110 26368 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 37804 38086 38197 39331 39715 39829 40126 40234 43387 43513 43858 44932 45634 TCL: Reassign waters to push at step: 157600 PRESSURE: 408600 407.556 110.633 171.881 -55.6297 145.569 7.94141 -41.8716 -281.199 -33.8716 GPRESSURE: 408600 313.593 -28.3463 145.865 -16.9629 230.996 26.8 -18.6611 -260.902 33.6742 PRESSAVG: 408600 69.3732 51.6783 328.581 69.3165 -6.85133 65.0454 156.399 -4.63504 14.9177 GPRESSAVG: 408600 65.7564 49.299 323.924 59.4378 -10.4158 67.178 146.792 -13.5294 10.5796 ENERGY: 408600 2771.9149 11833.0779 6344.2019 251.2501 -121758.1397 1704.6331 735.1249 0.0000 31079.3902 -67038.5466 302.6465 -66825.1009 -66820.8528 301.5893 173.0843 192.7545 456774.6462 25.8132 21.9734 PRESSURE: 408650 -594.735 -151.701 114.258 -259.032 238.54 35.704 195.162 -115.615 -91.0518 GPRESSURE: 408650 -490.733 -155.226 152.475 -119.799 296.275 160.011 196.62 -115.934 -104.144 PRESSAVG: 408650 -98.9382 188.426 270.535 10.414 1.93284 172.133 202.3 -65.707 83.3784 GPRESSAVG: 408650 -95.5384 188.375 268.761 26.1435 0.896387 173.27 207.571 -58.2053 87.1474 ENERGY: 408650 2762.9976 11976.6625 6292.1998 261.4721 -121839.7151 1743.4526 715.2530 0.0000 31077.4427 -67010.2349 302.6275 -66795.0347 -66798.8700 302.0187 -149.0824 -99.5343 457057.1827 -4.5423 -2.4982 TCL: membrane dimensions at step 157700: {16.4272120528 -15.1044186221} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14982 15345 15633 15768 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 21766 22450 23800 25804 25852 27397 28159 28291 28984 29017 30834 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5068 5158 5221 5323 5584 5662 5716 5809 9855 9906 9939 10113 10188 10320 10353 10383 10455 10461 10590 10698 10818 10821 10878 11082 14913 14994 15066 15288 15357 15420 15471 15486 15489 15522 15615 16068 16077 16083 18982 19030 19060 19147 19177 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 23392 24928 24979 25456 25732 25849 26110 26368 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36856 37606 37693 38086 38197 39331 39715 39829 40126 40234 43306 43387 43513 43858 44842 44932 45634 TCL: Reassign waters to push at step: 157700 PRESSURE: 408700 -331.595 -109.356 -67.2017 14.275 -494.533 12.4369 129.924 136.39 -164.686 GPRESSURE: 408700 -280.448 -179.219 -99.9701 -69.7813 -456.171 140.563 94.9991 -15.0812 -204.723 PRESSAVG: 408700 22.0629 -205.941 -146.071 -167.763 32.1963 81.0145 44.5217 93.0061 38.502 GPRESSAVG: 408700 15.452 -218.589 -141.912 -161.18 41.2309 73.9454 41.2709 83.8631 40.6902 ENERGY: 408700 2779.5959 11971.6199 6313.0913 258.8596 -121743.0548 1726.2094 765.7375 0.0000 30904.6969 -67023.2444 300.9453 -66813.9080 -66798.3482 301.8436 -330.2715 -313.7808 458030.9552 30.9204 32.4577 PRESSURE: 408750 -397.598 -272.281 -343.139 -75.6903 294.77 172.306 -241.101 231.701 156.849 GPRESSURE: 408750 -350.792 -166.609 -279.912 -51.6598 219.192 153.174 -292.76 145.78 257.06 PRESSAVG: 408750 52.9339 -194.077 -206.75 -39.151 8.2657 78.0942 -83.3002 150.353 37.9868 GPRESSAVG: 408750 60.9686 -177.798 -198.27 -56.208 3.09217 76.213 -88.3117 157.819 40.5863 ENERGY: 408750 2768.2594 11966.4590 6339.9427 257.6530 -121466.3523 1565.0047 721.1153 0.0000 30866.0468 -66981.8715 300.5689 -66766.2015 -66772.9838 301.0388 18.0067 41.8202 458541.8577 33.0622 34.8824 TCL: membrane dimensions at step 157800: {16.394336603 -15.0646094191} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4999 5020 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 19837 20071 20485 20539 20818 21124 21766 23800 25804 25852 25921 27397 28159 28291 29017 30867 30921 30945 32708 32819 34717 36642 36720 39217 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5323 5347 5584 5662 5716 5809 9906 9939 10113 10188 10353 10383 10455 10461 10590 10617 10698 10818 10821 10878 11082 14913 14994 15066 15093 15288 15387 15420 15471 15486 15489 15522 15615 16026 16068 16077 16083 18982 19000 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19558 19678 19717 19813 19861 19876 20764 21346 22462 22579 22978 23392 24928 24979 25456 25732 25849 26110 26368 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 36856 37099 37606 37693 38086 38197 39331 39715 39829 40126 40234 43306 43387 43513 43858 44842 44932 45094 TCL: Reassign waters to push at step: 157800 PRESSURE: 408800 193.682 -190.299 -340.045 36.6297 -139.2 -393.459 -313.554 -84.0019 -124.293 GPRESSURE: 408800 161.721 -166.709 -243.347 13.9186 -51.4335 -120.466 -300.879 -111.225 -111.442 PRESSAVG: 408800 -29.4681 -135.034 -270.835 110.967 -58.3599 -162.898 -245.334 62.5101 -32.4287 GPRESSAVG: 408800 -28.5396 -129.941 -285.32 121.693 -58.8523 -156.061 -246.013 58.1291 -30.3294 ENERGY: 408800 2722.3262 11974.0268 6344.2415 258.9554 -121847.2557 1806.2414 729.2480 0.0000 30933.9893 -67078.2272 301.2306 -66864.5940 -66863.9423 301.7448 -23.2705 -0.3849 457770.7451 -40.0856 -39.2404 PRESSURE: 408850 -60.8487 -2.94705 -459.27 266.191 -264.076 107.18 -337.506 344.527 -120.211 GPRESSURE: 408850 6.22245 -52.1603 -239.937 280.72 -170.378 133.52 -296.899 263.231 -167.088 PRESSAVG: 408850 45.9277 -37.6931 -264.292 249.067 -50.1289 -226.179 -143.562 77.4589 10.565 GPRESSAVG: 408850 31.4041 -45.2779 -265.834 237.403 -33.0074 -224.994 -137.123 80.9963 6.94976 ENERGY: 408850 2782.8519 12058.9339 6326.3724 267.0128 -121660.5437 1732.3935 748.5868 0.0000 30650.1395 -67094.2528 298.4665 -66877.7489 -66889.9393 301.2697 -148.3787 -110.4145 458126.7842 2.1213 1.7822 TCL: membrane dimensions at step 157900: {16.4046737469 -15.0571358586} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4999 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20818 21124 21766 23800 25804 25852 25921 28159 28291 29017 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 46627 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4741 4771 4855 4948 4966 5068 5158 5323 5347 5425 5584 5662 5716 5809 9906 9939 10101 10113 10188 10353 10383 10455 10461 10590 10698 10818 10821 10878 11082 14913 15066 15093 15357 15387 15420 15471 15486 15489 15522 15615 16068 16077 16083 18982 19030 19060 19147 19177 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 24928 24979 25456 25732 25849 26110 26368 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 36856 37693 38086 38197 39331 39715 39829 40126 40234 43306 43858 44842 44932 45634 TCL: Reassign waters to push at step: 157900 PRESSURE: 408900 429.257 89.409 11.6597 226.664 8.00768 -653.255 88.964 -485.277 638.257 GPRESSURE: 408900 524.942 102.602 18.9008 200.362 4.42173 -470.01 97.3405 -574.592 636.153 PRESSAVG: 408900 -45.6839 -25.2643 -71.3453 162.378 -73.7442 -246.432 59.299 -95.8421 -42.009 GPRESSAVG: 408900 -33.3874 -29.1045 -68.1336 165.459 -84.0764 -254.136 56.8241 -106.445 -41.0751 ENERGY: 408900 2726.8652 11975.7243 6241.1956 250.6472 -121713.1739 1672.2356 740.8074 0.0000 30875.2207 -67230.4779 300.6583 -67017.9514 -67012.3772 300.0417 358.5074 388.5057 457801.4316 -53.8124 -52.8463 PRESSURE: 408950 -131.839 -126.3 416.956 -135.229 19.3435 310.926 209.303 126.734 -402.686 GPRESSURE: 408950 -64.7551 -64.3563 362.597 -144.259 63.4254 303.293 150.123 95.7465 -405.163 PRESSAVG: 408950 -8.26766 -127.341 333.131 -60.1793 -6.83185 -81.7627 260.14 -123.432 -112.605 GPRESSAVG: 408950 -14.6085 -124.211 329.702 -59.4304 -1.89504 -72.176 260.099 -120.004 -104.017 ENERGY: 408950 2699.6780 12107.4395 6338.1352 240.9565 -121930.5485 1823.0767 715.7371 0.0000 30712.5816 -67292.9438 299.0745 -67081.3352 -67073.3322 300.1334 -171.7272 -135.4976 458316.0245 -42.5682 -40.1736 TCL: membrane dimensions at step 158000: {16.4113962424 -15.0740404663} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4915 5284 5416 5422 5482 5611 5737 5740 5800 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20818 21124 21766 23452 23800 25804 25852 25921 26512 28159 28291 29017 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5182 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10113 10188 10353 10383 10455 10461 10590 10698 10818 10821 10878 10971 11082 14913 14955 14994 15066 15093 15357 15420 15471 15486 15489 15522 15615 15987 16068 16077 16083 18982 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19813 19861 19876 20764 21346 22462 22579 22978 24928 24979 25456 25732 25849 26110 26368 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 38086 38197 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 TCL: Reassign waters to push at step: 158000 WRITING COORDINATES TO DCD FILE AT STEP 409000 WRITING COORDINATES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 409000 106 36.0745 100.677 -130.666 -443.69 503.581 -155.744 465.632 -121.801 GPRESSURE: 409000 238.262 181.787 43.8927 -98.5735 -527.403 452.087 -30.0647 383.418 -105.618 PRESSAVG: 409000 41.2113 33.0065 113.145 -102.302 -53.8523 160.903 -156.794 28.9376 60.0139 GPRESSAVG: 409000 45.0117 42.9832 121.361 -102.245 -53.6531 144.566 -138.932 33.0447 50.783 TIMING: 409000 CPU: 4443.06, 0.0279719/step Wall: 4443.06, 0.0279719/step, 0.722606 hours remaining, 88061 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 409000 2788.7301 11826.3935 6346.3004 252.4613 -122021.4264 2013.5199 727.6259 0.0000 30639.8537 -67426.5416 298.3663 -67211.2311 -67213.5816 300.9142 -153.1635 -131.5862 458624.0233 15.7910 14.0472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 409000 PRESSURE: 409050 -219.398 8.92729 62.8455 -217.923 52.7959 -35.0164 14.2564 94.3545 52.7502 GPRESSURE: 409050 -199.974 -45.1821 14.928 -268.491 -12.0728 -56.7859 -157.01 61.9358 190.476 PRESSAVG: 409050 -56.0869 80.8135 -249.293 -145.056 -3.76608 6.46407 -416.572 101.894 75.3468 GPRESSAVG: 409050 -59.7196 77.6418 -254.935 -151.958 1.88449 18.9287 -429.101 93.5019 70.1709 ENERGY: 409050 2719.5935 11913.2104 6326.2749 253.8781 -122010.1245 1862.0020 720.3275 0.0000 30766.8992 -67447.9389 299.6035 -67232.7172 -67236.2169 300.1543 -37.9507 -7.1903 458454.8152 5.1646 4.1119 TCL: membrane dimensions at step 158100: {16.378108046 -15.1017547698} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 4972 5284 5416 5422 5482 5611 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19189 19300 19390 19432 19711 19837 20071 20485 20539 20545 20818 21124 21766 23452 23800 25804 25852 25921 27397 28159 28291 28984 30834 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5068 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 10101 10113 10188 10353 10383 10455 10461 10590 10698 10818 10821 10878 10971 10977 11082 14913 14955 15066 15093 15288 15357 15420 15471 15486 15489 15522 15615 15654 16068 16077 16083 18982 19030 19060 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 23392 24928 24979 25456 25732 25849 26110 26368 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37693 38086 38197 38677 38833 39331 39715 40126 40234 43306 43513 43858 44842 44932 TCL: Reassign waters to push at step: 158100 PRESSURE: 409100 136.846 324.441 -231.931 396.042 -331.119 60.252 -239.07 267.608 113.521 GPRESSURE: 409100 238.426 227.142 -154.572 351.671 -388.004 48.3559 -222.767 302.952 159.155 PRESSAVG: 409100 -78.3053 60.8425 -383.923 -61.1363 21.3506 107.756 -369.444 299.795 -61.8101 GPRESSAVG: 409100 -84.287 55.96 -378.423 -57.5546 20.347 100.201 -364.64 310.126 -57.6649 ENERGY: 409100 2721.6158 11911.2567 6401.0745 263.7434 -122108.2095 1792.2095 716.3247 0.0000 30772.7382 -67529.2466 299.6603 -67313.2529 -67321.7848 300.3490 -26.9177 3.1922 458582.8317 -39.5883 -40.5350 PRESSURE: 409150 173.745 15.5549 -171.527 69.2672 330.299 20.8319 -147.5 46.9798 512.606 GPRESSURE: 409150 259.302 134.923 -102.879 168.6 362.489 24.3832 -206.089 69.744 521.605 PRESSAVG: 409150 21.7708 3.27072 -170.666 150.626 -62.6736 15.9217 -167.974 144.154 -0.518215 GPRESSAVG: 409150 33.9523 9.91749 -169.401 148.972 -69.9035 22.8384 -174.983 140.565 0.433498 ENERGY: 409150 2687.0545 11954.5087 6370.3695 270.0618 -122058.0369 1860.5140 737.7542 0.0000 30644.5155 -67533.2588 298.4117 -67317.5977 -67324.1588 299.2766 338.8833 381.1322 458073.3417 -13.8070 -11.8392 TCL: membrane dimensions at step 158200: {16.3969392629 -15.1457370727} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 4999 5020 5284 5416 5422 5482 5611 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 23800 25804 25852 25921 27235 27397 28159 28291 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4741 4771 4777 4855 4948 4966 5068 5158 5323 5347 5425 5584 5662 5716 5809 9906 9939 9945 10101 10113 10122 10188 10353 10383 10455 10461 10545 10590 10698 10818 10821 10878 11082 14913 14955 15066 15093 15357 15387 15420 15471 15486 15489 15522 15615 15711 16032 16068 16077 16083 18982 19030 19060 19147 19177 19234 19246 19276 19357 19558 19678 19717 19813 19861 19876 20764 20989 21346 22462 22579 22978 23392 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 36856 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 44842 44932 45253 45634 TCL: Reassign waters to push at step: 158200 PRESSURE: 409200 635.786 9.58927 155.617 18.8396 91.8261 -468.091 75.9433 -324.273 -499.437 GPRESSURE: 409200 542.927 28.1018 225.14 66.7623 207.432 -429.923 -32.7035 -347.984 -508.266 PRESSAVG: 409200 -47.8767 -21.9633 2.50994 23.491 46.7335 -123.946 -23.015 -140.751 -83.1765 GPRESSAVG: 409200 -51.7804 -26.9781 -18.6975 32.7156 56.7165 -122.459 -20.3456 -151.932 -84.1082 ENERGY: 409200 2735.5068 12085.7200 6380.8225 259.1016 -122099.9277 1729.1855 725.3685 0.0000 30669.8648 -67514.3579 298.6586 -67297.4331 -67311.9868 299.4002 76.0584 80.6976 458694.4756 -28.1066 -26.3907 PRESSURE: 409250 134.165 134.021 149.824 241.527 301.712 -614.31 -123.152 -196.626 -523.188 GPRESSURE: 409250 107.067 175.812 146.083 181.873 266.193 -588.831 -103.638 -159.712 -426.986 PRESSAVG: 409250 86.2301 -96.7294 246.712 -43.9145 -64.9492 -570.998 20.3969 -257.032 93.2809 GPRESSAVG: 409250 78.1614 -99.6863 254.637 -52.0026 -63.1074 -573.954 21.5067 -242.026 96.4436 ENERGY: 409250 2741.7606 11919.4609 6358.9377 241.9915 -122051.9767 1771.6991 740.1215 0.0000 30766.9191 -67511.0864 299.6037 -67298.8131 -67295.7837 299.9727 -29.1038 -17.9089 459015.3775 38.1873 37.1659 TCL: membrane dimensions at step 158300: {16.4062105908 -15.1346060306} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 4972 4999 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 10797 11181 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19636 19711 19837 20071 20485 20539 20818 21124 23452 23800 25804 25852 25921 27235 27397 28159 28291 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4741 4771 4855 4948 4966 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10101 10113 10152 10188 10353 10383 10455 10461 10590 10698 10818 10821 10971 10977 11082 14913 14955 14994 15066 15093 15357 15387 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19177 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 20989 21346 22462 22579 22978 23392 24928 24979 25456 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 36856 37195 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 43858 44932 45634 TCL: Reassign waters to push at step: 158300 PRESSURE: 409300 137.014 -146.566 -176.378 -70.1029 333.811 -121.553 -111.763 28.9594 -410.309 GPRESSURE: 409300 211.785 -131.483 -198.959 -34.9534 420.631 -95.2654 -53.3452 -12.381 -432.129 PRESSAVG: 409300 0.433367 70.6687 18.5541 181.479 27.4485 -357.144 -82.6977 -44.4177 40.2367 GPRESSAVG: 409300 1.46973 67.5342 7.81307 182.258 26.8894 -357.041 -85.8115 -43.476 38.9047 ENERGY: 409300 2727.1166 12066.6440 6283.3627 281.5251 -122233.8606 1801.6717 717.3962 0.0000 30941.9648 -67414.1795 301.3082 -67199.7890 -67202.9676 300.1195 20.1720 66.7625 457993.2636 22.7062 22.4213 PRESSURE: 409350 -253.679 -77.071 -696.479 -245.407 435.339 175.03 -524.048 -67.29 -562.055 GPRESSURE: 409350 -49.0702 -70.3138 -608.524 -306.482 235.509 205.341 -470.456 -42.9637 -496.973 PRESSAVG: 409350 -19.1929 139.107 -392.69 96.227 11.1974 42.9356 -254.576 10.947 34.6203 GPRESSAVG: 409350 -9.16897 132.494 -371.459 104.619 -3.03813 47.3378 -263.691 3.72818 38.7061 ENERGY: 409350 2732.4951 12029.7189 6308.6995 239.4017 -121932.5032 1742.5686 725.5039 0.0000 30850.6303 -67303.4852 300.4188 -67087.3734 -67097.6298 301.0662 -126.7985 -103.5116 458458.3044 8.8749 8.8330 TCL: membrane dimensions at step 158400: {16.3799299145 -15.1407257657} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 4999 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20818 23800 25804 25852 27235 27397 28159 28291 28984 30834 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10101 10113 10152 10188 10353 10383 10455 10461 10590 10698 10818 10821 10971 11082 14913 14955 14994 15066 15093 15357 15387 15420 15471 15486 15489 15522 15615 15987 16032 16068 16077 16083 18982 19030 19060 19147 19177 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 23392 24928 24979 25456 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 36856 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 43858 44842 45634 TCL: Reassign waters to push at step: 158400 PRESSURE: 409400 -63.692 126.75 -1005.96 -49.7045 -290.519 520.035 -741.963 430.928 -386.993 GPRESSURE: 409400 -61.1541 164.822 -960.247 110.903 -166.185 524.801 -751.117 238.44 -404.538 PRESSAVG: 409400 15.9943 89.6914 -482.25 -78.8318 40.8845 400.387 -320.662 144.843 -73.3585 GPRESSAVG: 409400 14.5591 92.7857 -492.517 -83.8126 50.0862 396.589 -309.661 145.674 -80.2193 ENERGY: 409400 2770.6301 11874.3601 6352.2685 239.7997 -121901.3801 1691.4228 731.4990 0.0000 31016.3095 -67225.0903 302.0322 -67009.8549 -67010.8190 301.8066 -247.0679 -210.6257 458031.4305 -5.4933 -5.1913 PRESSURE: 409450 -425.738 -107.746 -520.394 -96.3679 -92.1554 -462.804 -354.142 -179.837 -391.29 GPRESSURE: 409450 -350.095 -111.72 -457.226 -110.195 -219.378 -426.513 -319.38 -92.0361 -233.96 PRESSAVG: 409450 -48.9023 47.3826 -441.826 -42.0537 51.4722 -137.782 -176.162 -3.26141 -78.1953 GPRESSAVG: 409450 -43.2977 44.6199 -432.773 -32.0961 51.2931 -131.856 -175.761 -2.42502 -80.7145 ENERGY: 409450 2804.3812 12042.7907 6338.1882 251.4718 -121545.0368 1413.5859 725.9866 0.0000 30863.6606 -67104.9718 300.5457 -66885.4248 -66904.0883 301.3069 -303.0613 -267.8109 458061.0546 -25.2085 -24.2397 TCL: membrane dimensions at step 158500: {16.3544340188 -15.1537503771} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4915 5281 5284 5416 5422 5482 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 19837 20071 20398 20485 20539 20818 21124 23800 25804 25852 27397 28159 28291 28984 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 46627 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10101 10113 10122 10188 10353 10383 10455 10461 10590 10698 10818 10821 10971 11082 14913 14994 15066 15093 15357 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19177 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22978 23392 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 43513 43858 44842 44932 45634 TCL: Reassign waters to push at step: 158500 PRESSURE: 409500 -67.5755 -53.7434 -364.098 55.6312 108.166 -29.2495 -426.766 298.944 -461.768 GPRESSURE: 409500 -115.609 -94.7931 -305.879 153.784 208.57 -67.6003 -484.169 313.061 -421.537 PRESSAVG: 409500 58.2754 -26.3014 -220.816 100.54 86.5244 -334.582 -221.402 -43.1623 121.509 GPRESSAVG: 409500 57.667 -30.3072 -226.348 87.1138 84.5696 -335.351 -215.235 -43.0165 124.004 TIMING: 409500 CPU: 4457.02, 0.0279338/step Wall: 4457.02, 0.0279338/step, 0.717743 hours remaining, 87806 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 409500 2849.6384 12048.1682 6319.3284 237.2786 -121902.4843 1731.4776 725.7239 0.0000 30843.8318 -67147.0374 300.3526 -66929.0651 -66938.6603 301.2412 -140.3926 -109.5252 457720.8416 88.7698 88.7468 PRESSURE: 409550 -91.0579 -294.354 -55.8453 -254.219 -638.533 -6.13159 -236.305 205.67 -119.49 GPRESSURE: 409550 -3.30058 -214.494 56.895 -251.042 -520.939 55.7771 -165.826 207.823 -244.066 PRESSAVG: 409550 -25.0476 14.7514 -1.29282 82.5449 9.24808 -113.869 -176.07 103.319 0.987084 GPRESSAVG: 409550 -20.0503 23.7879 -14.1796 88.1067 7.20104 -120.752 -169.399 96.3292 -2.60935 ENERGY: 409550 2792.0438 12031.1915 6361.7174 241.0844 -121903.6822 1745.4249 742.9535 0.0000 30943.6540 -67045.6127 301.3247 -66829.3466 -66832.5199 301.5490 -283.0272 -256.1019 458340.7539 -4.9375 -5.1529 TCL: membrane dimensions at step 158600: {16.3326657209 -15.1736313999} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5281 5284 5416 5422 5482 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 10797 14871 14880 14925 14979 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19636 19711 19837 20071 20485 20539 20818 21124 23800 25804 25852 26512 27397 28159 28291 28861 28984 30867 30921 30945 32819 34717 36642 36720 39217 43003 44644 46624 46627 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 10101 10113 10122 10188 10353 10383 10455 10461 10590 10596 10698 10818 10821 10971 11082 14913 14994 15066 15093 15357 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19177 19234 19246 19276 19333 19357 19558 19678 19744 19813 19861 19876 20764 20989 21346 22462 22978 23392 24928 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32894 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 38086 38197 38677 38833 39331 39715 40126 40234 43306 43387 43858 44932 45202 45634 TCL: Reassign waters to push at step: 158600 PRESSURE: 409600 -543.724 111.452 -56.5193 168.479 -117.25 341.892 -48.3476 233.051 18.2976 GPRESSURE: 409600 -413.052 133.655 17.5314 218.72 -244.121 335.685 9.19381 309.3 84.1734 PRESSAVG: 409600 45.3627 55.1437 104.161 146.607 78.3303 -41.7978 10.3066 86.836 23.7731 GPRESSAVG: 409600 47.2225 52.7224 121.032 152.276 70.3142 -32.2013 2.13864 89.6037 24.1137 ENERGY: 409600 2764.6909 11988.4798 6270.6832 232.9074 -121772.5179 1799.2448 694.6272 0.0000 31056.9205 -66964.9642 302.4276 -66752.3228 -66742.7393 301.8993 -214.2256 -191.0000 458859.2589 49.1554 47.2168 PRESSURE: 409650 369.741 164.911 172.15 -93.1039 -25.2358 535.224 171.486 134.464 -232.385 GPRESSURE: 409650 236.342 -9.8564 94.527 -321.187 108.396 645.256 81.8843 157.885 -187.98 PRESSAVG: 409650 68.2796 168.864 38.4169 60.2932 -33.6675 461.787 20.1238 123.9 6.77477 GPRESSAVG: 409650 63.2427 177.303 32.8606 53.0729 -29.7868 465.12 20.1303 127.124 4.3173 ENERGY: 409650 2829.8541 11997.3531 6359.6265 240.4900 -122128.3888 2000.1184 745.2439 0.0000 30948.5275 -67007.1753 301.3721 -66787.0697 -66804.5768 302.1391 37.3731 52.2526 458409.6543 13.7956 12.5911 TCL: membrane dimensions at step 158700: {16.2860920153 -15.1977628112} TCL: Waters to push Up: 4594 4630 4834 4840 4915 5218 5284 5416 5422 5482 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19189 19270 19300 19390 19432 19636 19711 19837 20071 20485 20539 20818 21124 23800 25804 25852 26512 27235 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 46627 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5068 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10101 10113 10122 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 10971 11082 14913 14955 14994 15066 15093 15357 15420 15471 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19195 19234 19246 19276 19357 19477 19558 19678 19717 19813 19861 19876 20764 21346 22462 22978 23392 24928 24979 25456 25732 25849 26110 26368 27346 28519 30876 30882 32765 32894 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 38086 38197 38671 38677 38833 39331 39715 39829 40126 40234 43306 43387 44932 45196 45634 TCL: Reassign waters to push at step: 158700 PRESSURE: 409700 664.58 12.7147 119.529 -139.574 276.973 293.831 390.344 166.066 -276.189 GPRESSURE: 409700 743.896 95.3904 126.179 -152.008 94.38 215.429 336.846 152.582 -125.059 PRESSAVG: 409700 -107.094 103.796 51.5766 -127.365 1.92112 386.389 160.298 131.775 -26.3475 GPRESSAVG: 409700 -115.688 89.1424 49.7045 -136.702 5.41505 376.029 156.515 138.328 -17.0316 ENERGY: 409700 2664.5777 12084.6429 6261.8624 253.2847 -121506.3219 1617.9197 725.0903 0.0000 30828.5999 -67070.3442 300.2043 -66853.1960 -66858.3448 301.0846 221.7880 237.7388 459021.2444 -43.8402 -42.4348 PRESSURE: 409750 171.318 -61.9451 -207.086 -66.7945 -273.675 -128.297 -71.7748 -18.7048 235.408 GPRESSURE: 409750 174.629 90.4369 -179.328 -101.498 -170.559 -154.945 125.399 -96.3128 226.846 PRESSAVG: 409750 11.7299 -130.249 -207.922 -156.414 -25.731 56.4661 25.2113 70.8459 70.7727 GPRESSAVG: 409750 17.0849 -131.976 -201.444 -145.085 -33.5879 46.6144 32.559 72.8526 72.024 ENERGY: 409750 2709.6160 11953.2102 6317.3465 250.9145 -121857.6391 1815.8243 729.5437 0.0000 30954.5768 -67126.6072 301.4310 -66913.1524 -66904.9119 300.3801 44.3503 76.9723 459607.2761 18.9238 18.5070 TCL: membrane dimensions at step 158800: {16.2607363855 -15.2101376698} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4915 4999 5218 5281 5284 5416 5422 5482 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10797 11181 14871 14880 14925 15240 15345 15633 15768 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19636 19711 19837 20071 20398 20485 20539 20818 21124 23800 25804 25852 26512 27235 27397 28159 28291 28861 28984 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5068 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10101 10113 10122 10188 10320 10353 10383 10455 10461 10545 10584 10590 10596 10698 10818 10821 10878 10971 11082 14913 15066 15093 15357 15420 15471 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19195 19234 19246 19276 19357 19558 19678 19717 19813 19861 19876 20764 20989 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 26368 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 38086 38197 38677 38833 39331 39715 39829 40126 40234 43387 44932 45202 45634 TCL: Reassign waters to push at step: 158800 PRESSURE: 409800 -470.261 81.9484 -408.929 -176.011 10.3903 -422.909 -299.828 -22.9242 -546.568 GPRESSURE: 409800 -513.357 -51.4696 -237.42 -230.437 75.6678 -484.256 -504.418 -53.9005 -466.937 PRESSAVG: 409800 40.2814 29.4573 -326.817 -137.167 -104.044 -394.724 -215.146 -113.041 -30.31 GPRESSAVG: 409800 36.9922 28.6508 -337.634 -134.063 -94.5895 -385.745 -220.673 -120.772 -33.0242 ENERGY: 409800 2743.5414 12051.5431 6369.7058 264.8914 -121814.8543 1631.9196 735.0164 0.0000 30937.9825 -67080.2541 301.2694 -66860.7810 -66878.5958 300.5168 -335.4797 -301.5420 459370.9082 -31.3576 -30.2072 PRESSURE: 409850 152.782 373.633 -7.11575 240.803 593.624 146.904 156.714 262.075 184.792 GPRESSURE: 409850 141.085 431.3 -134.657 188.368 614.134 41.2117 147.934 238.08 260.903 PRESSAVG: 409850 -66.0619 138.01 -370.394 -40.2095 -11.2159 -177.687 -225.858 83.4644 24.4094 GPRESSAVG: 409850 -64.4289 132.921 -366.435 -48.3906 -15.5632 -179.452 -227.65 98.2708 32.8775 ENERGY: 409850 2756.5784 11984.6121 6374.6053 259.6841 -122171.0389 1826.7069 740.0517 0.0000 31097.3499 -67131.4504 302.8213 -66917.6864 -66913.4108 301.7040 310.3994 338.7076 458953.1877 -17.6228 -15.7049 TCL: membrane dimensions at step 158900: {16.2797663921 -15.2278416072} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 4999 5218 5284 5416 5422 5482 5611 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 10797 11181 14871 14880 14925 14967 14982 15240 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19837 20071 20485 20539 20545 20818 21124 23452 23800 25804 25852 26512 27397 27916 28159 28291 28984 30834 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10101 10113 10122 10188 10320 10353 10383 10455 10461 10545 10590 10698 10818 10821 10878 10971 11082 14913 15066 15093 15357 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19195 19234 19246 19276 19357 19558 19678 19717 19744 19813 19861 19876 20764 20989 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 26368 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 43513 44842 44932 45634 TCL: Reassign waters to push at step: 158900 PRESSURE: 409900 -180.598 -108.763 -455.198 -351.327 -107.632 73.4893 -231.986 91.8888 316.881 GPRESSURE: 409900 -85.6574 -122.039 -372.273 -207.927 -13.3618 38.7992 -122.364 144.224 193.817 PRESSAVG: 409900 70.5637 128.08 -247.623 -50.9837 -63.3734 260.326 -47.9697 306.386 -26.7629 GPRESSAVG: 409900 78.0108 132.954 -249.306 -44.5549 -64.6195 260.128 -39.419 301.092 -35.2766 ENERGY: 409900 2809.8563 11934.4591 6312.4824 266.8979 -121645.0215 1534.2054 713.8341 0.0000 31021.1614 -67052.1249 302.0794 -66837.5862 -66834.9493 301.8314 9.5506 31.5994 458782.7295 -6.5242 -7.2951 PRESSURE: 409950 49.227 146.473 263.557 66.8266 246.296 -116.384 316.208 -122.811 258.222 GPRESSURE: 409950 134.633 128.517 215.37 150.965 83.6842 21.8189 204.187 -182.807 424.569 PRESSAVG: 409950 16.5444 23.0459 15.4437 -199.56 -24.4246 29.8474 174.341 6.15147 23.0799 GPRESSAVG: 409950 12.3793 12.0808 18.4557 -192.642 -12.7875 35.9101 169.925 5.45661 23.3312 ENERGY: 409950 2742.1473 12084.8758 6308.0929 257.0750 -121865.9975 1669.1760 717.6767 0.0000 30946.1041 -67140.8496 301.3485 -66924.5309 -66928.8951 301.4241 184.5817 214.2952 457607.9190 5.0666 7.6410 TCL: membrane dimensions at step 159000: {16.2874404583 -15.2912949272} TCL: Waters to push Up: 4594 4630 4834 4840 4915 4999 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 10797 11181 14871 14880 14925 14967 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20485 20539 20818 21124 23800 25804 25852 26512 27397 27916 28159 28291 28984 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10101 10113 10122 10188 10353 10383 10455 10461 10545 10590 10698 10818 10821 10971 10977 11082 14913 15066 15093 15357 15420 15471 15489 15522 15615 16032 16068 16077 16083 19030 19060 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 26368 27346 27514 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 44842 44932 45634 TCL: Reassign waters to push at step: 159000 WRITING COORDINATES TO DCD FILE AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES PRESSURE: 410000 242.046 -347.913 257.207 -168.481 147.44 33.7793 148.862 -93.5374 -561.196 GPRESSURE: 410000 274.401 -212.786 218.858 -158.717 182.824 87.374 154.138 -126.19 -508.029 PRESSAVG: 410000 10.3875 168.05 189.649 239.929 -10.2291 58.1024 166.98 7.21065 -7.16143 GPRESSAVG: 410000 10.4272 185.164 190.78 238.333 -16.0929 56.3841 162.364 5.48372 -3.78142 TIMING: 410000 CPU: 4471.04, 0.0280319/step Wall: 4471.04, 0.0280319/step, 0.716371 hours remaining, 88063 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410000 2709.8592 12071.4310 6348.4756 270.3099 -122091.9999 1920.1253 739.3110 0.0000 30802.7429 -67229.7451 299.9525 -67015.0768 -67011.7026 301.3921 -57.2364 -16.9346 457599.8795 -2.3343 -3.1490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 410050 362.105 118.342 125.023 113.146 -71.6688 586.646 194.178 340.875 142.643 GPRESSURE: 410050 395.726 28.1581 151.67 70.8886 49.3648 489.695 184.944 123.379 46.38 PRESSAVG: 410050 49.2172 -71.0301 156.828 16.6455 20.8393 215.459 126.772 -89.2639 0.373337 GPRESSAVG: 410050 39.4678 -79.8036 154.298 20.0784 24.1554 211.5 124.801 -96.2696 1.2092 ENERGY: 410050 2723.3631 12061.9679 6355.6484 277.3679 -122176.7514 1824.2833 745.8141 0.0000 30917.3555 -67270.9512 301.0686 -67053.4830 -67060.4876 300.9091 144.3596 163.8235 457252.3984 23.4766 21.6108 TCL: membrane dimensions at step 159100: {16.2783735071 -15.3135988973} TCL: Waters to push Up: 4594 4630 4834 4840 4915 4999 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 10797 11181 14871 14880 14925 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19432 19636 19711 19837 20071 20485 20539 20818 21124 23800 25804 25852 25921 26512 27916 28159 28291 30867 30921 30945 32819 34717 34744 36720 43939 44644 46624 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5068 5158 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10101 10113 10122 10188 10320 10353 10383 10455 10461 10545 10590 10698 10818 10821 10977 11082 14913 14994 15066 15093 15357 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19195 19246 19276 19333 19357 19558 19678 19717 19813 19861 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 44842 44932 44947 45319 45634 TCL: Reassign waters to push at step: 159100 PRESSURE: 410100 44.5029 -146.592 -173.942 -345.587 236.164 79.4963 17.0488 53.832 247.994 GPRESSURE: 410100 122.43 -10.3077 -144.326 -205.824 247.917 150.669 91.2554 132.85 209.435 PRESSAVG: 410100 -22.2757 33.5873 -49.1271 -143.019 -113.935 224.431 115.328 57.1596 -49.922 GPRESSAVG: 410100 -16.3934 41.8375 -44.3913 -142.457 -115.179 220.624 120.551 69.9397 -49.889 ENERGY: 410100 2775.1105 11936.2899 6339.2738 250.7429 -122053.3007 1857.0321 705.7965 0.0000 30840.4526 -67348.6025 300.3197 -67131.9743 -67139.4031 300.9295 176.2200 193.2605 456749.8622 -62.0442 -60.4870 PRESSURE: 410150 289.377 -39.4945 -43.3432 -139.763 -74.2752 2.01316 -78.3588 305.243 -149.613 GPRESSURE: 410150 315.339 -98.1329 -24.6292 -112.643 -64.4503 -64.2994 -13.8325 427.635 -140.802 PRESSAVG: 410150 36.1657 109.048 -168.561 -47.8903 32.7974 -11.392 -44.2899 181.201 -17.0031 GPRESSAVG: 410150 27.6524 105.252 -162.867 -49.584 40.21 -11.2348 -53.4163 172.149 -21.2848 ENERGY: 410150 2831.2070 11942.2010 6350.3893 244.8811 -122305.5666 2026.9362 721.5195 0.0000 30867.0348 -67321.3977 300.5786 -67104.7587 -67110.5641 301.0675 21.8297 36.6955 457632.3062 17.3200 15.5259 TCL: membrane dimensions at step 159200: {16.3022309177 -15.2828870703} TCL: Waters to push Up: 4456 4594 4630 4834 4840 4915 4999 5218 5284 5329 5416 5422 5482 5611 5737 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 10797 11181 14871 14880 14925 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19189 19270 19300 19390 19432 19636 19711 19837 20071 20485 20539 20818 21124 23800 25804 25852 26512 27916 28159 28291 30867 30921 30945 32819 34717 34744 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10101 10113 10122 10188 10320 10383 10455 10461 10545 10590 10596 10698 10818 10821 10977 11082 14913 14994 15066 15093 15357 15420 15471 15489 15522 15615 15987 16032 16068 16077 16083 18982 19030 19060 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 24403 24928 24979 25456 25732 25849 26110 26368 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 44842 44932 45319 45634 TCL: Reassign waters to push at step: 159200 PRESSURE: 410200 1.95268 57.8057 -320.807 101.156 -61.9689 -18.915 -608.261 -17.1083 128.344 GPRESSURE: 410200 4.22737 90.4076 -273.527 84.8971 -7.45083 -41.8071 -577.788 -22.0117 163.436 PRESSAVG: 410200 -67.0235 -66.0164 97.2766 -110.974 16.1925 -68.349 -113.794 66.2133 -3.77309 GPRESSAVG: 410200 -56.6933 -67.3886 93.7409 -114.049 8.79278 -63.7283 -96.0991 65.3174 -1.32029 ENERGY: 410200 2804.0502 12109.2041 6376.8486 243.1428 -122344.3393 1881.2158 728.9433 0.0000 30837.5106 -67363.4239 300.2911 -67148.0143 -67146.8892 300.7040 22.7758 53.4043 458163.8357 -18.2014 -16.4069 PRESSURE: 410250 249.934 -201.286 197.642 -7.28571 -45.86 64.3525 79.8013 0.0889139 1037.5 GPRESSURE: 410250 330.928 -139.423 96.968 99.2762 1.59436 118.341 -67.6805 89.6213 1052.62 PRESSAVG: 410250 36.108 -89.4106 87.7837 21.0542 -148.807 139.098 -134.78 123.59 -82.8221 GPRESSAVG: 410250 35.4589 -72.412 85.1235 14.5056 -146.42 140.235 -144.326 112.207 -85.5044 ENERGY: 410250 2720.6594 12119.2655 6330.5413 242.7797 -122047.1215 1662.4175 756.1196 0.0000 30921.9889 -67293.3494 301.1137 -67076.2421 -67082.9645 300.1614 413.8575 461.7153 458110.6526 -65.1738 -65.4886 TCL: membrane dimensions at step 159300: {16.3095468256 -15.2847370767} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 4999 5218 5284 5329 5416 5422 5482 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19837 20071 20398 20485 20539 20818 21124 23800 25804 25852 26512 28159 28291 30867 30921 30945 34717 36642 36720 44644 46624 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5068 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10113 10122 10188 10320 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 10878 10971 11082 14913 15066 15093 15357 15471 15489 15522 15615 15654 15987 16032 16068 16077 16083 18982 19030 19060 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 24403 24928 24979 25456 25732 25849 26110 26368 26746 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37195 37606 37693 38086 38197 38833 39331 39715 39829 40126 40234 43387 44842 44917 44932 45253 45319 45634 TCL: Reassign waters to push at step: 159300 PRESSURE: 410300 150.324 77.6101 86.2437 237.577 -606.979 125.95 209.394 9.98221 -97.2869 GPRESSURE: 410300 60.6033 38.4676 37.5578 83.7529 -419.468 206.449 166.827 33.8237 -100.008 PRESSAVG: 410300 24.8133 -120.033 -37.8462 38.9912 -3.44792 32.3848 -7.90756 -45.2979 -66.849 GPRESSAVG: 410300 25.8273 -122.439 -31.6415 42.3149 -7.79891 30.4445 -5.05038 -18.9918 -62.6018 ENERGY: 410300 2715.1595 12055.0633 6324.0869 248.9547 -121758.3691 1456.9263 742.8329 0.0000 30954.5538 -67260.7917 301.4308 -67044.4798 -67046.6409 300.3855 -184.6473 -152.9576 459261.4030 -15.1612 -14.8578 PRESSURE: 410350 526.925 -7.37347 -409.936 -112.195 516.894 121.867 -64.416 -81.4193 73.7914 GPRESSURE: 410350 476.403 -8.21935 -372.34 -93.2719 450.943 156.698 9.08188 -158.746 188.597 PRESSAVG: 410350 -8.43527 -104.911 -52.7149 -95.344 -2.83135 84.8866 245.308 -83.505 -56.3179 GPRESSAVG: 410350 -9.72602 -109.745 -55.2057 -83.7604 8.10599 83.0849 241.986 -105 -65.1689 ENERGY: 410350 2746.5963 12064.5563 6308.3297 241.2832 -122187.2457 1836.3274 735.2723 0.0000 31022.2951 -67232.5855 302.0905 -67017.4476 -67011.9077 301.6623 372.5366 371.9809 458400.1429 -22.5282 -22.2630 TCL: membrane dimensions at step 159400: {16.2937275541 -15.2957904139} TCL: Waters to push Up: 4594 4630 4834 4840 4915 5218 5284 5416 5422 5482 5533 5611 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19636 19711 19837 20071 20398 20485 20539 20818 21124 23800 25804 25852 26512 27220 28159 28291 30867 30921 30945 32819 34717 36642 36720 44644 46624 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5068 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 10101 10113 10188 10320 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 10971 11082 14913 15066 15093 15357 15420 15471 15489 15522 15615 15987 16032 16068 16077 16083 18982 19000 19030 19060 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37195 37606 37693 38086 38197 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 45319 45634 TCL: Reassign waters to push at step: 159400 PRESSURE: 410400 -81.3324 93.4163 -120.141 -31.2683 -146.56 -241.129 32.6867 -66.2855 -487.815 GPRESSURE: 410400 -35.0041 76.4415 -68.5161 -97.93 -105.956 -228.615 -10.9613 -256.274 -523.001 PRESSAVG: 410400 91.472 28.2106 -59.114 -126.49 38.1851 7.0442 240.239 -69.2222 -41.1377 GPRESSAVG: 410400 88.5747 32.3341 -58.2061 -121.69 34.6495 14.0967 239.583 -68.4461 -36.9072 ENERGY: 410400 2737.0550 12141.9926 6306.7308 254.3472 -122037.8132 1844.4233 705.7437 0.0000 30778.2142 -67269.3063 299.7136 -67055.2037 -67046.2898 300.7274 -238.5692 -221.3203 458571.9916 29.5065 28.7723 PRESSURE: 410450 157.092 -135.353 342.118 -139.367 -65.2034 38.7796 77.0551 24.9345 127.638 GPRESSURE: 410450 186.855 -37.709 342.708 -155.833 -54.7987 54.1739 -88.5287 18.2085 93.1361 PRESSAVG: 410450 -76.5559 -290.491 125.511 -364.464 -49.2308 -73.2156 70.5419 57.5296 36.2104 GPRESSAVG: 410450 -74.7246 -295.799 128.364 -361.872 -49.3968 -73.9417 65.5683 62.7104 31.5004 ENERGY: 410450 2821.3513 12143.6044 6346.1491 242.5071 -122038.7741 1484.6107 720.8695 0.0000 31045.8518 -67233.8301 302.3199 -67013.8081 -67029.1696 301.1062 73.1756 75.0643 457468.0370 -29.8588 -30.8737 TCL: membrane dimensions at step 159500: {16.2429209134 -15.2779284216} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5218 5284 5416 5422 5482 5611 5740 5800 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14967 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19636 19711 19837 20071 20398 20485 20539 20818 21124 21766 23452 23800 25804 25852 26512 27220 28159 28291 30702 30867 30921 30945 32819 36720 44644 46624 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5068 5158 5347 5425 5584 5662 5716 5809 9906 9939 10113 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 10878 11082 14913 15066 15093 15357 15471 15489 15522 15615 16032 16068 16077 16083 18982 19000 19030 19060 19234 19246 19276 19333 19357 19477 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 24403 24928 24979 25456 25732 25849 26110 26368 26746 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 38086 38197 38833 39331 39715 39829 40126 40234 43387 44842 44932 44947 45319 45634 TCL: Reassign waters to push at step: 159500 PRESSURE: 410500 -112.8 -240.61 316.608 -32.2265 -601.82 -125.291 -141.379 -21.445 -325.236 GPRESSURE: 410500 -53.5571 -190.906 306.817 24.2762 -538.308 -67.6792 -169.492 -143.509 -328.811 PRESSAVG: 410500 8.1405 -67.9408 268.645 11.262 135.166 21.6224 -130.761 73.8835 -106.331 GPRESSAVG: 410500 -1.49628 -75.8489 278.675 10.5557 136.29 25.7741 -135.467 67.0368 -101.561 TIMING: 410500 CPU: 4485.05, 0.0280243/step Wall: 4485.05, 0.0280243/step, 0.712285 hours remaining, 87818 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410500 2808.7054 12056.9639 6318.0533 239.2893 -122083.2272 1715.8166 708.8095 0.0000 31039.6424 -67195.9468 302.2594 -66983.6443 -66968.3716 301.6625 -346.6188 -306.8919 457467.2373 12.3252 11.0775 PRESSURE: 410550 314.366 -397.937 196.641 -253.733 446.781 169.834 -95.2905 275.73 -189.82 GPRESSURE: 410550 321.857 -409.566 310.739 -161.372 443.643 197.861 -9.35269 186.671 -126.898 PRESSAVG: 410550 117.84 -88.916 293.413 48.5188 11.9485 51.2789 -98.1962 112.628 128.852 GPRESSAVG: 410550 120.561 -86.8231 279.695 52.7871 13.2345 44.2207 -80.067 124.807 122.704 ENERGY: 410550 2801.7334 11992.9566 6312.8522 244.3190 -122225.7999 1774.2882 741.6956 0.0000 31084.1765 -67273.7785 302.6931 -67057.2850 -67057.0941 301.9289 190.4425 212.8670 456558.2024 86.2135 85.4997 TCL: membrane dimensions at step 159600: {16.2579234353 -15.2571032362} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5218 5284 5416 5422 5482 5611 5740 5827 5836 5905 9852 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14967 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19189 19300 19390 19432 19711 20071 20485 20539 20818 21124 21766 23800 25804 28159 28291 28861 28984 30702 30867 30921 30945 32819 34717 36720 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 4966 5068 5158 5323 5347 5425 5584 5662 5716 5809 9906 9939 10113 10122 10188 10320 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15357 15471 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 24403 24928 24979 25456 25732 25849 26110 26746 27346 27514 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 36856 37195 37693 38086 38197 38833 39331 39715 39829 40126 40234 43387 43858 44842 45253 45319 45634 TCL: Reassign waters to push at step: 159600 PRESSURE: 410600 116.868 -5.0367 12.6029 -84.2947 283.223 325.43 493.908 135.888 464.396 GPRESSURE: 410600 88.409 -220.752 -10.4205 -64.3167 370.238 231.593 329.708 67.4409 458.323 PRESSAVG: 410600 -3.69924 -198.768 -102.561 -132.644 -89.8476 81.2377 32.9167 54.4448 -42.2577 GPRESSAVG: 410600 -8.01565 -190.246 -102.554 -139.879 -89.1573 87.9324 32.1562 39.0261 -38.3578 ENERGY: 410600 2751.5922 12068.7305 6353.5304 255.4827 -122414.7894 1965.0253 736.1344 0.0000 30865.1418 -67419.1521 300.5601 -67205.3062 -67195.6071 300.9990 288.1624 305.6565 456232.9194 -45.2682 -45.1769 PRESSURE: 410650 -909.359 102.506 2.07394 -148.192 -88.6908 310.794 531.305 265.169 -758.722 GPRESSURE: 410650 -906.253 9.73477 -90.712 -167.792 -93.7501 295.781 630.628 267.009 -673.083 PRESSAVG: 410650 30.9823 13.724 -247.569 -184.013 44.6192 169.68 351.991 -75.6897 33.8645 GPRESSAVG: 410650 21.5304 11.4502 -245.827 -182.877 47.2715 173.18 342.987 -70.7873 40.6584 ENERGY: 410650 2737.7011 12059.9854 6318.0361 266.8782 -121778.0670 1426.1314 730.1578 0.0000 30767.7135 -67471.4635 299.6114 -67252.2848 -67263.6191 300.6015 -585.5907 -557.6954 457330.7621 36.4887 36.4867 TCL: membrane dimensions at step 159700: {16.2700896814 -15.2387780365} TCL: Waters to push Up: 4594 4630 4636 4768 4834 4840 4915 5218 5281 5284 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14982 15240 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20539 20818 21124 23800 25804 25852 26512 28159 28291 28861 28984 30702 30867 30921 30945 32819 34717 34744 36642 36720 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4777 4855 4966 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10122 10188 10320 10353 10383 10455 10461 10545 10590 10698 10818 10821 11082 14913 15066 15093 15288 15357 15396 15471 15489 15522 15615 15987 16032 16068 16077 16083 18982 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 24403 24928 24979 25456 25732 25849 26110 27346 27514 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36856 37693 38086 38197 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 45094 45253 45319 45634 TCL: Reassign waters to push at step: 159700 PRESSURE: 410700 -110.269 187.825 195.415 121.242 -325.038 41.3424 138.585 316.439 240.267 GPRESSURE: 410700 17.5971 189.413 311.428 90.838 -423.479 126.556 165.585 276.127 296.893 PRESSAVG: 410700 -8.08538 115.04 -66.8836 -36.2436 46.5937 96.8729 172.094 226.436 -30.6373 GPRESSAVG: 410700 -4.42234 114.396 -64.8983 -25.7345 40.7757 94.0829 173.076 220.096 -32.9844 ENERGY: 410700 2791.0992 12130.9717 6309.2963 250.7854 -121999.4060 1541.1583 719.1332 0.0000 30776.1668 -67480.7950 299.6937 -67264.1660 -67268.6576 299.6958 -65.0133 -36.3294 456248.3070 2.6237 1.1230 PRESSURE: 410750 -57.392 -6.95739 124.649 -0.270122 142.063 46.5056 -79.4147 297.965 476.861 GPRESSURE: 410750 -35.577 25.3876 106.155 85.28 209.586 -24.7119 -124.209 280.629 486.33 PRESSAVG: 410750 31.4471 31.645 65.6677 -29.6189 -29.5937 5.45472 -73.5188 328.525 -34.7015 GPRESSAVG: 410750 37.2055 25.0022 69.3699 -30.8269 -35.5247 3.38039 -70.6708 340.171 -30.7158 ENERGY: 410750 2837.3470 11960.5327 6362.7871 257.0108 -122140.3197 1650.6997 728.4213 0.0000 30886.9953 -67456.5260 300.7729 -67240.2951 -67245.2801 299.6899 187.1772 220.1130 456939.3230 -10.9493 -9.6783 TCL: membrane dimensions at step 159800: {16.2835421025 -15.2891765438} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4915 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14967 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 20539 20818 21124 23452 23800 25804 25852 26512 28159 28291 28861 30702 30867 30921 30945 32819 34717 36720 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4777 4855 4966 5158 5221 5347 5425 5584 5662 5716 5809 9855 9906 9939 9945 10113 10122 10188 10320 10353 10383 10455 10461 10545 10590 10698 10818 10821 11082 14913 14949 15066 15093 15357 15387 15396 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19000 19030 19060 19147 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 26368 27346 27514 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36856 37693 38086 38197 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 45094 45253 45319 45634 TCL: Reassign waters to push at step: 159800 PRESSURE: 410800 -185.113 -102.244 -43.493 106.397 -147.962 -388.492 -258.936 -221.764 -481.222 GPRESSURE: 410800 -222.999 -121.528 6.00021 248.374 -37.1868 -293.962 -293.663 -280.247 -548.992 PRESSAVG: 410800 23.3939 73.0277 112.243 165.845 103.112 -135.717 -92.2494 44.3723 10.6197 GPRESSAVG: 410800 18.4889 78.3238 107.839 169.361 112.569 -143.277 -97.8658 49.0901 5.41037 ENERGY: 410800 2847.1081 11952.2592 6303.6283 255.5026 -121775.6811 1647.7392 741.4918 0.0000 30644.2352 -67383.7167 298.4090 -67168.2072 -67169.6293 300.7040 -271.4324 -269.7259 456773.4800 45.7084 45.4894 PRESSURE: 410850 5.52569 -113.269 45.3132 -103.389 433.77 55.2076 119.987 -34.4867 -556.17 GPRESSURE: 410850 120.209 20.6607 131.539 -254.467 267.728 38.5702 107.509 72.5813 -411.605 PRESSAVG: 410850 144.995 -81.6261 -88.8113 49.9158 -79.1507 -230.096 -160.826 -170.688 118.145 GPRESSAVG: 410850 135.603 -81.4666 -89.0115 44.2142 -78.1781 -216.65 -161.232 -182.456 122.319 ENERGY: 410850 2774.1822 11993.7673 6368.3033 252.2119 -122047.7332 1645.7943 750.5494 0.0000 30730.7625 -67532.1623 299.2516 -67322.7896 -67302.6945 299.7925 -38.9581 -7.8893 456831.3815 61.3298 59.9145 TCL: membrane dimensions at step 159900: {16.2789333156 -15.2414692923} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5218 5281 5284 5329 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 20539 20818 23800 25804 26512 28159 28291 28861 30702 30867 30921 30945 32819 34717 36642 36720 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4537 4624 4651 4654 4681 4702 4771 4777 4855 4966 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10188 10320 10353 10383 10455 10461 10590 10698 10818 10821 11082 14913 14949 15066 15093 15186 15357 15396 15471 15486 15522 15615 16032 16068 16077 16083 18982 19000 19030 19060 19147 19195 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 26368 26497 26746 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36856 37693 38086 38197 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 45634 TCL: Reassign waters to push at step: 159900 PRESSURE: 410900 64.0631 -80.0537 129.541 -152.391 670.155 183.013 150.281 330.484 140.658 GPRESSURE: 410900 96.193 -37.5151 95.9407 -174.151 787.355 138.984 193.783 380.462 100.431 PRESSAVG: 410900 -1.3908 25.9181 -122.842 -55.6961 42.3184 -27.1391 -111.618 -25.5923 -87.8299 GPRESSAVG: 410900 3.57238 26.6855 -133.463 -32.1444 48.0558 -23.3843 -107.298 -19.7705 -88.6718 ENERGY: 410900 2819.8826 11824.7925 6321.2496 251.7765 -122386.2891 1958.3272 715.6375 0.0000 30968.8413 -67525.7820 301.5699 -67313.8707 -67305.2848 300.1574 291.6255 327.9930 456607.3234 -15.6341 -12.3479 PRESSURE: 410950 -169.143 -248.481 -218.969 -64.9588 -139.578 117.677 -18.3162 370.204 501.386 GPRESSURE: 410950 -125.291 -219.638 -150.857 -78.3396 -132.002 169.133 -268.194 356.105 521.454 PRESSAVG: 410950 -61.2031 -30.8368 -129.7 8.75868 -30.5917 59.4784 -41.3493 377.982 56.198 GPRESSAVG: 410950 -60.9283 -36.2745 -123.619 -2.72282 -31.4231 66.1245 -52.2594 376.492 56.9775 ENERGY: 410950 2776.0711 12100.2476 6367.7073 249.9847 -122093.6343 1715.5923 731.1332 0.0000 30674.3170 -67478.5810 298.7019 -67261.8053 -67270.8455 300.0088 64.2218 88.0534 457538.2221 -11.8656 -11.7913 TCL: membrane dimensions at step 160000: {16.2436213471 -15.2322716882} TCL: Waters to push Up: 4594 4630 4636 4768 4834 4840 5218 5284 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 20539 20818 21124 23800 25804 25852 26512 28159 28291 30702 30834 30921 30945 32819 34717 36642 36720 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5068 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10122 10188 10320 10353 10383 10455 10461 10590 10698 10818 10821 11082 14913 14949 14955 15066 15093 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19195 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25189 25456 25849 26110 26368 26497 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37195 37693 38086 38197 38677 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 45253 45319 45634 TCL: Reassign waters to push at step: 160000 WRITING COORDINATES TO DCD FILE AT STEP 411000 WRITING COORDINATES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 411000 15.8132 341.512 -51.8384 393.417 466.696 147.235 226.381 -12.2876 129.349 GPRESSURE: 411000 77.5424 530.905 -80.7024 306.931 548.531 1.00601 223.924 17.517 121.625 PRESSAVG: 411000 -22.0075 63.3495 -91.0314 190.726 -22.3986 294.441 169.884 336.487 -42.6537 GPRESSAVG: 411000 -22.6511 70.9124 -97.0251 181.808 -18.0433 273.04 165.984 347.081 -41.975 TIMING: 411000 CPU: 4499.22, 0.028329/step Wall: 4499.22, 0.028329/step, 0.716095 hours remaining, 88048 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 411000 2736.3114 12063.6827 6310.3447 261.9253 -122438.3377 1853.2935 733.1074 0.0000 30985.1514 -67494.5212 301.7288 -67277.5016 -67284.4781 300.2336 203.9526 249.2328 457109.7980 -29.0199 -27.5565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 411000 PRESSURE: 411050 157.777 128.325 184.137 180.107 -302.411 -270.925 32.5117 -476.433 -67.0349 GPRESSURE: 411050 122.894 203.831 138.585 -7.1463 -265.23 -252.786 69.9872 -365.714 77.4346 PRESSAVG: 411050 -43.1 190.522 93.8124 217.529 -57.2965 296.326 118.365 33.1874 -5.75998 GPRESSAVG: 411050 -43.6993 186.478 90.1071 227.892 -55.9012 310.119 131.523 24.8192 -7.82117 ENERGY: 411050 2771.1383 12001.3549 6339.8912 238.3532 -122060.4697 1665.8430 743.2469 0.0000 30811.0758 -67489.5664 300.0336 -67273.5567 -67275.8493 300.1897 -70.5563 -21.6336 457978.3845 -35.3855 -35.8072 TCL: membrane dimensions at step 160100: {16.2862585243 -15.2271766236} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5218 5281 5284 5329 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20539 20818 21124 23800 25804 25852 26311 26512 28159 28291 30702 30921 30945 32819 34717 36642 36720 43003 44644 46624 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4777 4855 4966 5158 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10383 10455 10461 10590 10623 10698 10818 10821 11082 14913 15066 15093 15357 15396 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25189 25456 25849 26110 26368 26497 26746 27346 27514 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 45253 45319 45634 TCL: Reassign waters to push at step: 160100 PRESSURE: 411100 -150.677 160.708 -97.9303 108.427 56.4611 -480.07 -157.071 -487.816 184.888 GPRESSURE: 411100 -94.0208 343.878 -91.2532 125.606 -72.8924 -445.989 -190.006 -543.35 361.246 PRESSAVG: 411100 55.0886 133.446 77.0547 127.465 -43.5267 -442.828 -18.1362 -510.649 61.0021 GPRESSAVG: 411100 52.9298 141.533 84.1263 116.794 -54.2207 -438.103 -13.4995 -504.536 68.6968 ENERGY: 411100 2793.3528 12089.0825 6303.5455 243.0963 -122385.5394 1777.7102 728.4063 0.0000 30905.5990 -67544.7469 300.9541 -67326.5383 -67334.4966 299.9033 30.2239 64.7777 457251.4364 24.1880 22.4686 PRESSURE: 411150 -508.768 2.51694 -150.323 78.6119 -983.268 -116.015 -133.476 0.3822 -99.2252 GPRESSURE: 411150 -503.881 75.8477 -206.219 -25.8613 -947.069 -68.1975 -135.122 -142.372 -86.2351 PRESSAVG: 411150 -51.4737 140.573 -57.7702 124.536 -51.8566 -316.954 -164.343 -229.841 -52.032 GPRESSAVG: 411150 -51.5387 138.085 -61.9865 138.091 -47.7705 -317.721 -169.824 -240.317 -58.4807 ENERGY: 411150 2789.6462 12128.9653 6390.5962 261.0390 -121880.3446 1394.5288 727.5407 0.0000 30786.6960 -67401.3324 299.7962 -67188.6524 -67176.2790 300.5681 -530.4204 -512.3950 457926.8770 -51.7874 -52.5966 TCL: membrane dimensions at step 160200: {16.2725389882 -15.2339380471} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5218 5284 5416 5422 5482 5611 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20539 20818 21124 23800 25804 25852 26311 26512 28159 28291 28861 30702 30921 30945 32819 34717 36720 43003 44644 46624 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10122 10320 10353 10383 10455 10461 10590 10596 10623 10698 10818 10821 11082 14913 15066 15093 15357 15420 15471 15489 15522 15615 15987 16032 16068 16077 16083 18982 19030 19060 19147 19195 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 26368 27346 27514 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 36856 37693 38086 38197 38677 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 45094 45253 45319 45634 TCL: Reassign waters to push at step: 160200 PRESSURE: 411200 -211.156 394.711 -30.844 590.868 655.62 -46.5334 81.0219 244.958 841.312 GPRESSURE: 411200 -99.9794 264.55 59.2277 411.387 591.059 -21.9978 177.515 214.992 818.779 PRESSAVG: 411200 -27.624 154.396 32.9118 303.23 -76.2685 -88.9884 68.5477 122.355 -131.283 GPRESSAVG: 411200 -31.6055 147.218 41.4305 293.929 -75.1222 -82.2315 65.6562 117.682 -132.566 ENERGY: 411200 2791.0808 12196.4218 6314.5361 258.7911 -122158.2035 1629.8271 708.2611 0.0000 30845.7519 -67413.5337 300.3713 -67196.7925 -67197.2970 300.3516 428.5918 436.6195 456636.2861 -78.3918 -79.7645 PRESSURE: 411250 138.278 -244.236 72.385 -24.1675 50.0216 -160.125 473.893 185.648 -206.4 GPRESSURE: 411250 227.956 -84.759 180.778 12.0921 66.5845 -104.787 477.043 234.326 -219.355 PRESSAVG: 411250 -44.3032 -75.81 22.6377 133.277 13.8541 -41.7593 291.668 294.379 -45.3542 GPRESSAVG: 411250 -34.7137 -70.6812 17.7171 139.27 -0.290833 -45.8053 289.863 300.756 -34.3118 ENERGY: 411250 2823.5995 12216.7742 6342.4191 251.9357 -122051.9537 1726.1135 725.5131 0.0000 30644.4535 -67321.1451 298.4111 -67098.7248 -67123.6079 300.6349 -6.0333 25.0619 457132.2212 -25.2677 -23.1055 TCL: membrane dimensions at step 160300: {16.2656097052 -15.2276978844} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5218 5284 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19189 19300 19390 19636 19711 20485 20539 20818 22450 23800 25804 25852 26512 28159 28291 28861 30921 30945 32819 34717 36720 43003 44644 46624 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5221 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10383 10455 10461 10590 10596 10623 10698 10818 10821 11082 14913 15066 15093 15357 15471 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 24403 24928 24979 25456 25732 25849 26110 26497 27346 27514 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 45253 45319 45634 TCL: Reassign waters to push at step: 160300 PRESSURE: 411300 102.705 86.8943 -16.5511 214.886 -546.194 -155.631 113.135 -164.676 43.9763 GPRESSURE: 411300 55.2692 2.61439 100.926 273.933 -466.577 -173.51 28.9364 -161.24 136.058 PRESSAVG: 411300 -2.55196 6.63519 -62.352 182.674 12.2712 -341.044 228.911 -134.934 -8.47548 GPRESSAVG: 411300 -10.4021 12.033 -64.4087 174.317 22.4323 -345.754 231.187 -123.11 -10.7042 ENERGY: 411300 2769.9423 12052.8401 6367.7285 257.5893 -122434.2823 1953.8444 731.9339 0.0000 30862.1226 -67438.2813 300.5307 -67222.1344 -67221.3338 301.3508 -133.1711 -91.7500 456718.4185 0.4146 0.4420 PRESSURE: 411350 169.703 47.4394 -168.519 261.218 -47.5643 -51.1023 -180.123 -168.846 -279.632 GPRESSURE: 411350 306.13 34.854 -128.41 98.1999 -118.657 91.267 -274.086 -189.562 -248.799 PRESSAVG: 411350 77.7335 -18.2479 -140.019 91.6452 -29.6138 -8.14755 -116.493 -129.006 91.9363 GPRESSAVG: 411350 77.7849 -25.8303 -140.003 92.2693 -26.8974 -10.0394 -119.393 -142.129 88.9154 ENERGY: 411350 2793.6289 12046.5758 6302.3690 232.3284 -122377.4136 1926.4852 720.3011 0.0000 30993.0544 -67362.6709 301.8057 -67146.5232 -67146.7509 301.6412 -52.4978 -20.4422 457013.7854 46.6853 46.6010 LDB: TIME 4519.43 LOAD: AVG 2.60883 MAX 2.74043 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.692355 LDB: TIME 4519.43 LOAD: AVG 2.60883 MAX 2.6602 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.692355 TCL: membrane dimensions at step 160400: {16.2797297963 -15.2503727437} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20071 20485 20539 20818 21124 23452 23800 25804 25852 26512 28159 28291 30702 30921 30945 32819 34717 36720 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5221 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10122 10320 10353 10383 10455 10461 10590 10623 10698 10818 10821 11082 14913 14955 15066 15093 15102 15357 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19000 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 26368 26497 27346 27514 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 43858 44842 44932 45094 45253 45634 TCL: Reassign waters to push at step: 160400 PRESSURE: 411400 -242.34 50.3468 -19.8791 291.859 -121.322 -221 29.0763 -46.0771 -96.4955 GPRESSURE: 411400 -110.369 83.3556 148.224 261.526 -100.258 -178.882 13.3167 -25.6914 -146.506 PRESSAVG: 411400 23.2709 -10.0884 -28.7708 229.624 20.7687 159.745 -21.9176 167.755 -62.0539 GPRESSAVG: 411400 24.9789 -4.57317 -24.5904 233.979 13.556 167.754 -30.9085 181.628 -62.8887 ENERGY: 411400 2844.6422 12128.7076 6357.6185 247.0265 -122325.0372 1818.3431 727.3923 0.0000 30758.4866 -67442.8205 299.5215 -67226.0817 -67227.8106 301.7131 -153.3860 -119.0440 457890.3178 -6.0048 -8.1180 PRESSURE: 411450 -224.946 241.992 127.903 299.775 -42.5649 -18.8161 161.787 343.514 -21.0773 GPRESSURE: 411450 -275.511 158.64 31.5123 311.047 72.8127 -180.864 34.4046 437.2 6.75188 PRESSAVG: 411450 42.6065 121.754 -13.3472 263.851 52.7175 -167.112 18.9041 81.1 66.1229 GPRESSAVG: 411450 39.6345 105.719 -8.44884 265.792 59.509 -179.641 14.2964 77.0405 67.1646 ENERGY: 411450 2789.0052 11977.1243 6340.4412 251.2650 -122222.8581 1773.8362 714.5534 0.0000 31017.8672 -67358.7656 302.0473 -67141.3719 -67147.2377 300.5383 -96.1961 -65.3154 458079.4275 53.8156 55.4360 TCL: membrane dimensions at step 160500: {16.2978596157 -15.2785097285} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4915 5218 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 20539 20818 23800 25804 25852 26512 28159 28291 30702 30867 30921 30945 32819 34717 36720 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5347 5425 5584 5662 5716 5809 9855 9906 10113 10188 10320 10353 10383 10455 10461 10590 10698 10818 10821 10971 11082 14913 14955 15066 15093 15102 15357 15420 15471 15486 15489 15522 15615 15849 15987 16032 16068 16077 16083 18982 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19744 19813 19834 19861 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 26368 26497 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 43858 44842 44932 45253 45319 45634 TCL: Reassign waters to push at step: 160500 PRESSURE: 411500 -333.506 -69.221 98.2064 20.3812 -520.806 -218.205 -159.862 341.364 887.233 GPRESSURE: 411500 -187.535 -29.9239 91.861 87.3946 -442.904 -183.082 -237.861 480.916 768.487 PRESSAVG: 411500 -167.02 132.553 344.854 176.06 -10.2012 -198.412 182.468 287.369 -62.0548 GPRESSAVG: 411500 -170.206 132.598 343.303 177.825 -16.2636 -189.824 178.889 285.178 -60.1649 TIMING: 411500 CPU: 4513.35, 0.0282648/step Wall: 4513.35, 0.0282648/step, 0.710546 hours remaining, 87813 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 411500 2749.7038 11994.0583 6296.7406 253.7995 -122157.0038 1892.7035 738.1747 0.0000 31033.9301 -67197.8934 302.2038 -66982.9078 -66979.6277 300.8160 10.9736 46.0161 458207.8378 -79.7588 -82.2114 PRESSURE: 411550 -154.746 -64.8916 -109.928 163.354 -164.746 -88.9666 -347.223 316.764 29.5915 GPRESSURE: 411550 -161.085 -206.798 -113.698 239.811 -136.553 -45.5323 -263.782 278.441 90.684 PRESSAVG: 411550 -0.0496781 -17.2252 63.9954 163.602 128.795 -219.537 -194.042 330.86 -5.75676 GPRESSAVG: 411550 4.68399 -10.1702 58.8645 168.425 129.121 -218.58 -174.452 335.697 -10.2265 ENERGY: 411550 2796.2538 12059.4399 6370.7865 248.6901 -122146.2455 1856.9615 750.2637 0.0000 30807.4735 -67256.3766 299.9986 -67039.8116 -67040.8933 300.9661 -96.6338 -68.9846 458025.9723 40.9962 41.1928 TCL: membrane dimensions at step 160600: {16.3179037124 -15.2747741656} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5218 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19636 19711 20071 20485 20539 20545 20818 21124 22450 23800 25804 25852 26512 28159 28291 28861 30702 30921 30945 32819 34717 36720 41287 43003 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5347 5425 5584 5662 5716 5809 9855 9906 10113 10188 10353 10383 10455 10461 10584 10590 10698 10818 10821 11082 14913 15066 15357 15420 15471 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19195 19234 19246 19276 19357 19558 19678 19744 19813 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 26368 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 37693 38086 38197 38833 39331 39715 40126 40234 43387 43858 44842 44932 45094 45634 TCL: Reassign waters to push at step: 160600 PRESSURE: 411600 -485.901 -119.359 -212.893 49.3824 -46.1091 -68.512 -275.224 17.4645 -775.092 GPRESSURE: 411600 -416.776 -123.911 -183.291 -47.0043 -60.9716 -110.339 -162.141 -5.04363 -757.123 PRESSAVG: 411600 -18.8855 -37.9018 -41.0033 160.668 41.3195 -47.7409 -158.498 169.344 41.6803 GPRESSAVG: 411600 -17.3265 -45.8803 -42.267 161.53 34.7829 -39.2773 -156.346 168.608 45.4813 ENERGY: 411600 2781.7126 12152.6544 6275.7215 240.8238 -122355.5667 1874.0186 734.4482 0.0000 30953.3081 -67342.8796 301.4187 -67129.1806 -67120.6001 301.1030 -435.7009 -411.6235 458309.5069 21.3714 20.9792 PRESSURE: 411650 -9.59092 79.4051 44.1839 161.486 -402.244 30.752 107.986 4.69646 -809.383 GPRESSURE: 411650 73.9305 106.773 60.4433 179.51 -380.079 -121.877 197.257 105.119 -783.088 PRESSAVG: 411650 6.45087 15.7393 -101.742 209.627 -74.5338 -209.821 -24.1803 -162.203 114.859 GPRESSAVG: 411650 -0.444814 20.8926 -98.6648 211.268 -71.2788 -221.839 -21.7588 -155.872 116.809 ENERGY: 411650 2724.0792 12003.5143 6381.7261 251.2253 -122102.7000 1791.5379 724.6111 0.0000 30764.5369 -67461.4691 299.5805 -67245.2437 -67248.8175 301.3538 -407.0725 -363.0789 458397.7004 15.5920 15.0284 TCL: membrane dimensions at step 160700: {16.2567203521 -15.2720049697} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5218 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5968 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20071 20485 20539 20818 21124 21766 23452 23800 25804 25852 26512 28159 28291 30702 30921 30945 32819 34717 36720 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10188 10320 10383 10455 10461 10590 10698 10818 10821 11082 14913 15066 15093 15357 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 26368 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38833 39331 39715 40126 40234 43387 43858 44932 45094 45634 TCL: Reassign waters to push at step: 160700 PRESSURE: 411700 220.646 51.1705 -60.5821 -0.264245 -514.855 314.169 -275.729 110.089 604.002 GPRESSURE: 411700 203.959 48.2189 -10.641 -180.375 -361.988 335.071 -146.436 25.3447 523.785 PRESSAVG: 411700 -24.6222 26.4206 177.342 5.8023 17.7267 149.57 163.025 -42.4233 -98.9112 GPRESSAVG: 411700 -28.6421 24.0805 174.419 0.780874 15.834 152.538 168.528 -59.4807 -102.543 ENERGY: 411700 2797.9153 11929.3549 6313.0539 257.4997 -122243.5469 1760.9680 724.3721 0.0000 30782.9871 -67677.3958 299.7601 -67464.2386 -67458.6818 299.6753 103.2643 121.9186 457803.6179 -35.2689 -38.4504 PRESSURE: 411750 57.8276 -151.633 467.308 -330.381 -126.11 54.7266 -37.0868 -3.70761 -578.611 GPRESSURE: 411750 114.566 -155.737 313.38 -330.422 -179.254 92.269 116.281 54.8213 -562.156 PRESSAVG: 411750 37.2985 -38.2156 430.996 -146.928 -45.2241 57.0704 27.3545 -11.5131 -66.1558 GPRESSAVG: 411750 37.0366 -34.6293 429.214 -156.801 -44.2658 60.8559 34.2986 3.73393 -64.0936 ENERGY: 411750 2774.0575 11948.7970 6307.5139 247.4955 -122089.8784 1576.4958 761.5221 0.0000 30860.2401 -67613.7566 300.5124 -67402.1571 -67393.1743 298.7946 -215.6310 -208.9478 458438.9239 -24.6938 -23.7743 TCL: membrane dimensions at step 160800: {16.2827384819 -15.3091923427} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5218 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19636 19711 20071 20485 20539 20818 21124 22450 23452 23800 25804 25852 25921 26512 28159 28291 30702 30867 30921 30945 32819 34717 36720 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10122 10188 10320 10353 10383 10455 10461 10545 10590 10698 10818 10821 11082 14913 15066 15093 15357 15420 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19834 19876 20764 21346 22462 22579 22978 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38833 39331 39715 40126 40234 43387 43858 44842 44932 45634 TCL: Reassign waters to push at step: 160800 PRESSURE: 411800 252.305 -392.142 344.514 -565.083 -485.228 117.153 271.379 -103.756 -79.3305 GPRESSURE: 411800 318.044 -142.001 211.055 -590.406 -376.012 130.522 228.594 -171.961 -163.569 PRESSAVG: 411800 60.8702 -33.1706 290.283 -189.508 6.38552 82.919 -31.0812 -27.0098 29.9737 GPRESSAVG: 411800 66.4642 -33.1242 290.87 -181.617 -0.161429 80.6038 -42.5724 -39.9722 29.7511 ENERGY: 411800 2756.3397 11981.0668 6349.0636 246.4935 -122296.2851 1763.8069 729.5450 0.0000 30912.6151 -67557.3545 301.0224 -67340.4810 -67348.2573 299.3984 -104.0845 -73.8457 458800.5934 32.4098 32.0180 PRESSURE: 411850 19.7464 -90.8218 -423.245 -40.6427 396.902 -238.441 57.0185 -455.352 503.078 GPRESSURE: 411850 -65.3279 -119.745 -466.435 -5.5399 528.83 -61.6103 34.6598 -469.342 502.601 PRESSAVG: 411850 61.4105 -66.5799 -115.565 -191.536 89.6838 14.0761 145.533 -167.11 -98.3804 GPRESSAVG: 411850 54.0316 -67.7413 -115.672 -189.197 94.6711 12.8527 146.221 -161.649 -97.756 ENERGY: 411850 2764.7278 11990.1903 6360.2538 247.6564 -122275.0429 1704.2282 746.0570 0.0000 30821.0386 -67640.8909 300.1307 -67423.0875 -67432.2703 300.3276 306.5755 322.0341 458543.9457 17.5713 16.9822 TCL: membrane dimensions at step 160900: {16.3101175671 -15.3103723668} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5218 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 20539 20818 21124 21766 23800 25804 25852 26512 28159 28291 30702 30867 30921 30945 32819 34717 36642 36720 41287 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10122 10188 10320 10353 10383 10455 10461 10584 10590 10698 10818 10821 11082 14913 15066 15093 15357 15471 15489 15522 15615 16032 16068 16077 16083 19000 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37099 37693 38086 38197 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 45094 45253 45319 45634 TCL: Reassign waters to push at step: 160900 PRESSURE: 411900 -144.423 -79.5959 -376.989 136.095 361.817 258.601 48.6641 210.713 -143.34 GPRESSURE: 411900 -72.8361 -73.5376 -482.005 62.1338 247.121 419.76 -146.565 21.3589 -24.4254 PRESSAVG: 411900 11.2655 -24.5979 -473.571 152.69 -39.0351 48.9686 -19.0865 -78.1514 64.3338 GPRESSAVG: 411900 6.22734 -18.6664 -475.164 149.668 -42.3589 42.0313 -25.4164 -83.5548 72.2681 ENERGY: 411900 2798.6708 12097.0745 6312.9380 260.4912 -122375.6670 1916.2191 732.2467 0.0000 30734.7556 -67523.2711 299.2904 -67309.1158 -67306.2254 298.6659 24.6849 49.9531 458828.6485 12.1881 12.0455 PRESSURE: 411950 -429.273 -41.2537 -52.5786 30.8332 -106.24 110.784 -327.41 81.4317 -863.034 GPRESSURE: 411950 -345.857 118.27 -56.8554 -202.949 -27.283 178.665 -399.111 100.6 -953.859 PRESSAVG: 411950 15.4338 93.429 -234.493 223.057 57.3851 39.3813 -158.075 -28.5848 14.149 GPRESSAVG: 411950 17.9195 106.184 -232.958 210.37 58.3031 53.0463 -154.948 -20.9579 0.926409 ENERGY: 411950 2775.6906 11955.3755 6357.1624 261.3684 -122081.0765 1651.9042 759.6040 0.0000 30775.2445 -67544.7268 299.6847 -67330.6174 -67328.3567 299.8798 -466.1823 -442.3329 459418.4830 28.9893 25.7164 TCL: membrane dimensions at step 161000: {16.2831005354 -15.2254558881} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5218 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15345 15633 15804 15870 15990 16029 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 20071 20485 20539 20818 21124 21766 23452 23800 25804 25921 26512 28159 28291 28984 30702 30867 30921 30945 32819 34717 36720 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4777 4966 5158 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10122 10188 10320 10353 10383 10455 10461 10590 10698 10818 10821 10971 11082 14913 15066 15093 15357 15420 15471 15489 15522 15615 16032 16068 16077 16083 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19834 19861 19876 20764 21346 22462 22579 22978 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38833 39331 39715 40126 40234 43387 43858 44842 44932 45094 45319 45634 TCL: Reassign waters to push at step: 161000 WRITING COORDINATES TO DCD FILE AT STEP 412000 WRITING COORDINATES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 412000 234.402 310.151 851.337 65.2676 570.502 -66.1913 76.732 -10.2329 719.967 GPRESSURE: 412000 311.439 427.815 679.622 121.8 581.087 -193.31 108.185 -135.336 692.078 PRESSAVG: 412000 83.3706 191.102 495.526 66.0051 -7.35556 14.7122 -55.6054 10.683 36.1042 GPRESSAVG: 412000 77.6533 178.783 490.325 66.9113 -4.67313 13.5385 -38.6338 14.2789 32.9365 TIMING: 412000 CPU: 4527.36, 0.0280181/step Wall: 4527.36, 0.0280181/step, 0.700452 hours remaining, 88118 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 412000 2725.9331 12002.6932 6361.5239 247.0086 -122227.1318 1902.2666 738.1839 0.0000 30730.2188 -67519.3038 299.2463 -67305.0456 -67301.3990 299.5419 508.2905 528.2014 458050.8597 37.3731 35.3056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 412000 PRESSURE: 412050 576.852 183.435 208.214 -12.4097 35.3549 315.413 16.9655 242.449 -25.0098 GPRESSURE: 412050 648.696 204.384 182.125 13.2198 63.3657 454.021 -14.9806 77.4398 19.4626 PRESSAVG: 412050 9.37593 67.212 448.438 -160.924 -79.3886 208.597 -150.482 190.316 -21.4743 GPRESSAVG: 412050 9.8812 64.8744 449.784 -156.33 -85.7648 215.621 -159.882 187.185 -11.6705 ENERGY: 412050 2729.8757 12052.7880 6345.3071 247.2263 -122230.8962 1869.5714 725.9465 0.0000 30820.5342 -67439.6469 300.1257 -67224.0380 -67225.3961 299.8175 195.7322 243.8416 457430.0119 -30.4956 -29.1847 TCL: membrane dimensions at step 161100: {16.2529429297 -15.2086924866} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5218 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20071 20485 20539 20545 20818 21124 21766 23452 23800 25804 25921 26512 28159 28291 28861 28984 30702 30867 30921 30945 32819 34717 36720 41287 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5347 5425 5584 5662 5716 5809 9906 9939 10113 10188 10320 10353 10383 10455 10461 10545 10590 10698 10818 10821 11082 14913 15066 15093 15357 15471 15489 15522 15615 16032 16068 16077 16083 19030 19060 19147 19195 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 43858 44842 44932 45094 45634 TCL: Reassign waters to push at step: 161100 PRESSURE: 412100 -185.827 -432.419 -301.084 -249.725 248.844 230.507 605.561 155.733 597.084 GPRESSURE: 412100 33.9692 -389.081 -372.121 -229.613 194.772 258.863 606.295 187.92 543.311 PRESSAVG: 412100 6.44786 -13.3998 -153.671 -13.0316 74.3502 157.69 217.7 80.6415 37.3862 GPRESSAVG: 412100 18.9135 -11.0054 -157.286 -24.9665 75.4192 168.003 208.18 77.8389 27.6776 ENERGY: 412100 2686.4299 12085.6492 6396.2684 239.7071 -122283.4276 1884.2242 751.6809 0.0000 30863.8447 -67375.6232 300.5475 -67160.9450 -67156.7739 300.6898 220.0334 257.3507 456855.1104 39.3948 40.6701 PRESSURE: 412150 -226.734 416.338 -536.952 533.835 369.937 50.2736 293.529 152.352 -488.892 GPRESSURE: 412150 -184.991 416.326 -487.14 525.505 364.838 43.541 462.802 139.429 -474.443 PRESSAVG: 412150 1.57789 -72.4948 -732.877 93.618 -16.4348 87.2462 269.455 73.4553 -0.254681 GPRESSAVG: 412150 2.62183 -72.9729 -731.313 100.719 -17.0347 89.3222 283.304 73.3419 1.88629 ENERGY: 412150 2747.8226 12044.4472 6319.3345 245.5129 -122084.1700 1789.4394 728.6030 0.0000 30820.0506 -67388.9599 300.1210 -67176.1138 -67166.6393 299.9106 -115.2295 -98.1988 457180.4206 -5.0372 -4.1755 TCL: membrane dimensions at step 161200: {16.262337246 -15.2631560984} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5218 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10671 10719 11181 14871 14880 14925 14967 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19270 19300 19390 19711 20071 20485 20539 20818 21124 21766 23800 25804 25852 25921 26512 28159 28291 28861 30702 30867 30921 30945 32819 34717 36720 41287 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5323 5347 5425 5584 5662 5716 5809 9855 9906 9939 10113 10122 10320 10353 10383 10455 10461 10584 10590 10698 10818 10821 11082 14913 15066 15093 15357 15471 15486 15489 15522 15615 16032 16068 16077 16083 18982 19030 19060 19147 19195 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38833 39331 39715 40126 40234 43387 43858 44917 44932 45634 TCL: Reassign waters to push at step: 161200 PRESSURE: 412200 83.5595 342.561 -126.722 318.787 -299.347 -378.583 -99.5938 -411.641 107.462 GPRESSURE: 412200 78.3261 370.358 -314.218 305.753 -304.893 -401.111 -28.1191 -357.882 156.123 PRESSAVG: 412200 24.2924 111.75 -559.27 144.684 20.0287 -3.95612 -127.594 36.0688 -84.039 GPRESSAVG: 412200 19.5807 99.9137 -563.934 141.089 23.3268 -17.4861 -124.483 43.5396 -86.442 ENERGY: 412200 2774.3155 12144.2986 6336.1232 256.2390 -122108.1602 1629.0385 749.1435 0.0000 30889.0668 -67329.9351 300.7931 -67114.5974 -67114.8105 300.6611 -36.1086 -23.4812 457434.5083 -13.2393 -14.5115 PRESSURE: 412250 62.3806 -160.437 115.805 -258.556 270.213 -40.0801 -286.22 -35.6657 -3.12728 GPRESSURE: 412250 166.624 -111.033 40.1868 -201.712 273.769 22.3456 -210.675 -28.6229 -11.9856 PRESSAVG: 412250 91.7679 30.2618 46.5104 -25.5747 32.3887 -36.4922 -173.317 -47.7997 40.5612 GPRESSAVG: 412250 87.1713 37.9283 49.3729 -29.7252 38.2805 -34.3895 -182.358 -51.1528 36.0931 ENERGY: 412250 2764.0089 12157.1606 6296.7895 252.2604 -122033.2146 1664.1661 740.0376 0.0000 30812.6882 -67346.1033 300.0493 -67129.2588 -67133.3372 300.2665 109.8221 142.8027 456753.9840 54.9059 53.8483 TCL: membrane dimensions at step 161300: {16.2619754091 -15.2347006405} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5284 5329 5416 5422 5482 5611 5737 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20485 20539 20818 21124 23800 25804 25852 25921 26512 28159 28291 29017 30702 30867 30921 30945 32819 34717 36642 36720 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5347 5425 5584 5662 5716 5809 9906 9939 10113 10122 10320 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 15066 15102 15249 15357 15387 15471 15486 15489 15522 15615 16068 16077 16083 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25393 25456 25732 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 40126 40234 43387 43858 44842 44932 45634 TCL: Reassign waters to push at step: 161300 PRESSURE: 412300 -92.1719 -145.013 73.2479 -22.4648 239.756 179.861 -271.78 342.572 137.893 GPRESSURE: 412300 -114.682 -253.774 20.9756 84.5921 324.32 119.995 -186.629 108.78 125.155 PRESSAVG: 412300 -68.0298 -97.7324 366.663 -42.7864 -21.339 83.908 -94.6157 88.9916 8.69137 GPRESSAVG: 412300 -71.641 -98.2641 353.886 -37.6949 -28.9521 78.9742 -85.9803 93.1062 8.86465 ENERGY: 412300 2763.7232 12097.0279 6367.8905 237.2683 -122132.4429 1714.3044 729.7294 0.0000 30897.0910 -67325.4082 300.8712 -67110.3809 -67107.7018 301.0489 95.1589 111.5978 456047.6277 -26.8925 -30.5762 PRESSURE: 412350 30.8292 -252.896 -284.176 -9.52604 -83.3451 73.3368 -134.409 314.536 -56.3693 GPRESSURE: 412350 81.3504 -91.4011 -282.795 -13.4502 48.8339 191.366 -155.869 269.616 -112.459 PRESSAVG: 412350 26.1912 -21.4393 116.666 172.521 41.2178 -133.007 19.6053 87.6302 16.4663 GPRESSAVG: 412350 28.5081 -25.8087 134.074 169.46 38.6272 -130.697 -0.604089 88.273 18.5626 ENERGY: 412350 2865.2327 11946.6749 6312.3942 235.4393 -122321.3397 1801.2724 732.0458 0.0000 31006.0464 -67422.2341 301.9322 -67204.9256 -67206.8712 300.7925 -36.2951 5.9085 455853.9625 27.9584 28.5660 TCL: membrane dimensions at step 161400: {16.2739763412 -15.2368314493} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5218 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15324 15633 15804 15870 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19636 19711 20071 20485 20539 20818 21124 23800 25804 25852 26512 28159 28291 29017 30702 30867 30921 30945 32819 34717 36642 36720 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5068 5158 5323 5347 5425 5584 5662 5716 5809 9906 9939 10113 10320 10353 10383 10455 10461 10590 10698 10818 10821 11082 14913 15066 15093 15357 15471 15486 15489 15522 15615 16032 16068 16077 16083 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19744 19813 19861 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38671 38833 39331 39715 40126 40234 43387 43858 44842 44932 45634 TCL: Reassign waters to push at step: 161400 PRESSURE: 412400 -41.3758 130.128 -502.531 197.674 28.9984 -530.796 -154.483 -289.676 -271.143 GPRESSURE: 412400 -38.9138 102.385 -511.283 142.76 54.5006 -568.384 -128.37 -164.414 -214.581 PRESSAVG: 412400 12.6383 51.5661 -227.166 213.319 55.963 -201.859 46.8761 27.808 -38.8725 GPRESSAVG: 412400 10.8963 51.9116 -236.326 218.992 57.0705 -195.792 51.8886 21.8629 -38.913 ENERGY: 412400 2734.5048 12100.6352 6338.2442 246.2910 -122140.7882 1619.8645 743.0515 0.0000 30844.3112 -67513.8859 300.3573 -67302.2476 -67286.1447 300.4093 -94.5069 -66.3315 456327.8056 9.9096 9.6846 PRESSURE: 412450 -29.4804 17.6943 -148.632 70.2065 -104.005 -227.5 15.3875 187.164 425.274 GPRESSURE: 412450 76.7624 48.2871 -196.482 -100.919 -71.423 -307.601 -223.335 176.585 313.958 PRESSAVG: 412450 35.1826 233.484 -162.599 259.161 -90.4154 -429.33 103.595 -127.73 13.9112 GPRESSAVG: 412450 40.6977 227.419 -166.087 245.908 -89.3816 -430.063 97.2342 -129.979 1.84156 ENERGY: 412450 2762.5360 11889.9822 6314.8722 251.9223 -121900.7912 1455.0572 702.2381 0.0000 30959.7809 -67564.4023 301.4817 -67349.1034 -67349.3337 299.5598 97.2629 106.4325 456754.6620 -13.7738 -15.6141 TCL: membrane dimensions at step 161500: {16.3195694622 -15.302103741} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5218 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20485 20539 20818 21124 22450 23452 23800 25804 25852 25921 26512 28159 28291 29017 30702 30834 30867 30921 30945 32819 34717 36642 36720 44644 46624 46627 47077 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5347 5425 5584 5662 5716 5809 9906 9939 10113 10122 10188 10320 10353 10383 10455 10461 10590 10596 10698 10818 10821 11082 14913 15066 15093 15357 15387 15471 15486 15489 15522 15615 15987 16032 16068 16077 16083 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19717 19813 19834 19876 20764 21346 22108 22462 22579 22978 23392 24403 24928 24979 25189 25456 25732 25849 26110 27346 27514 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 40126 40234 43387 43858 44842 44932 45634 TCL: Reassign waters to push at step: 161500 PRESSURE: 412500 515.286 -51.3333 16.3681 -54.9597 741.009 -40.8563 -218.324 89.2427 -159.141 GPRESSURE: 412500 504.593 -91.2794 -32.5969 -84.4603 787.978 -34.9665 -144.622 84.5729 -157.374 PRESSAVG: 412500 1.23734 -152.98 48.438 -78.1889 1.98541 -168.669 -62.2083 174.874 10.9753 GPRESSAVG: 412500 -1.85269 -139.93 52.388 -73.8554 -2.97837 -184.973 -61.2523 180.816 10.5516 TIMING: 412500 CPU: 4541.36, 0.0280093/step Wall: 4541.36, 0.0280093/step, 0.696342 hours remaining, 87850 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 412500 2800.0795 11987.3562 6367.1156 254.3629 -122187.9256 1654.3235 718.1237 0.0000 30885.0763 -67521.4880 300.7543 -67303.7201 -67313.1001 300.1665 365.7178 378.3991 456721.4947 4.7327 1.9069 PRESSURE: 412550 -103.784 -247.533 254.239 -358.923 616.329 -460.51 -46.1183 -646.443 121.133 GPRESSURE: 412550 11.588 -201.198 306.674 -302.934 527.878 -364.729 49.7888 -544.136 148.011 PRESSAVG: 412550 33.5009 -75.5229 241.175 -129.078 34.2967 -81.0976 -71.8914 -115.179 46.0329 GPRESSAVG: 412550 33.2454 -84.5441 248.716 -121.776 27.3947 -81.7415 -72.3023 -121.184 49.3957 ENERGY: 412550 2787.8436 12066.0725 6311.1765 257.4937 -122002.8471 1713.5809 730.5529 0.0000 30545.7930 -67590.3341 297.4504 -67376.8698 -67371.6516 299.8003 211.2261 229.1589 457492.0676 37.9435 36.6786 TCL: membrane dimensions at step 161600: {16.2690685366 -15.293999554} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5218 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 20539 20818 21124 23800 25804 25921 26512 27220 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5347 5425 5584 5662 5668 5716 5809 9906 9939 10113 10188 10320 10353 10383 10455 10461 10590 10596 10698 10818 10821 11082 14913 15066 15093 15357 15387 15471 15489 15522 15615 15654 15987 16032 16068 16077 16083 19030 19060 19147 19195 19234 19246 19276 19333 19357 19477 19558 19678 19717 19813 19861 19876 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 39964 40126 40234 43387 43858 44842 44932 45253 45634 TCL: Reassign waters to push at step: 161600 PRESSURE: 412600 -187.2 76.6177 62.8955 -36.1324 166.913 -116.537 -97.6123 -215.023 -126.599 GPRESSURE: 412600 -224.39 54.9148 155.529 -99.7915 234.195 21.5662 -66.1814 -149.047 -102.154 PRESSAVG: 412600 30.7253 -97.3315 220.8 -234.727 -32.8358 75.5347 26.0127 -60.9923 50.7687 GPRESSAVG: 412600 28.6343 -101.855 229.721 -239.124 -25.1664 85.7321 28.6927 -54.4061 42.4251 ENERGY: 412600 2790.6347 12041.7176 6303.1632 261.8256 -122063.4105 1496.5851 726.6518 0.0000 30673.0932 -67769.7393 298.6900 -67549.5112 -67569.6524 299.0134 -48.9617 -30.7832 458196.8424 16.2194 15.2977 PRESSURE: 412650 -1.15631 -62.4589 87.6434 -39.3835 -835.788 -99.0727 -147.796 91.9216 103.412 GPRESSURE: 412650 -10.9586 -91.39 144.993 34.2131 -765.626 -180.361 -256.102 54.7878 109.566 PRESSAVG: 412650 -76.9899 12.6088 28.7964 -42.5862 -27.2189 -93.191 -188.893 -52.6069 11.0833 GPRESSAVG: 412650 -75.9028 15.9896 27.4522 -42.5004 -33.6197 -103.669 -192.018 -50.5035 19.8678 ENERGY: 412650 2813.8910 11781.1062 6320.2623 258.6710 -122285.3529 1822.9735 749.0654 0.0000 30827.5566 -67711.8268 300.1941 -67499.5792 -67491.7945 298.8719 -244.5106 -222.3394 458259.1433 -31.0418 -29.8849 TCL: membrane dimensions at step 161700: {16.293274723 -15.3455848011} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5329 5416 5422 5482 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20539 20818 21124 23800 25804 25921 26512 27220 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 34744 36642 36720 44644 46624 46627 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4966 5068 5158 5347 5425 5584 5662 5668 5716 5809 9855 9906 9939 10113 10122 10188 10353 10383 10455 10461 10590 10596 10698 10818 10821 11082 14913 15066 15093 15357 15471 15489 15522 15615 15654 16032 16068 16077 16083 19030 19060 19147 19195 19246 19276 19333 19357 19558 19678 19717 19813 19861 20764 21346 22108 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 26497 27346 27514 28519 30876 30882 32765 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 40126 40234 43387 43858 44932 45253 45634 TCL: Reassign waters to push at step: 161700 PRESSURE: 412700 -66.2257 66.6718 10.0698 191.833 213.893 -242.493 -63.7808 -51.5024 -351.833 GPRESSURE: 412700 -122.674 134.445 119.861 197.349 259.757 -222.804 38.8847 -184.501 -284.825 PRESSAVG: 412700 -15.8701 -81.8935 67.174 -20.6977 -18.9761 -136.283 -132.793 101.572 56.3927 GPRESSAVG: 412700 -16.242 -77.7838 53.4872 -15.5188 -18.4001 -125.18 -117.037 92.8282 51.7326 ENERGY: 412700 2824.9037 11928.4319 6292.8929 249.9737 -122295.6288 1902.5723 736.5008 0.0000 30713.4875 -67646.8659 299.0833 -67433.8233 -67428.4304 299.1805 -68.0551 -49.2474 458216.4909 7.1821 5.6968 PRESSURE: 412750 144.08 -54.0473 142.695 241.355 904.014 285.044 324.946 276.281 -474.524 GPRESSURE: 412750 257.739 -121.848 114.218 102.812 834.79 246.984 269.534 327.046 -476.45 PRESSAVG: 412750 33.9694 5.37286 74.6539 196.326 16.7043 -125.913 209.316 -2.53985 29.5229 GPRESSAVG: 412750 35.283 4.46461 82.6982 186.838 15.0681 -131.129 198.505 2.17948 32.3207 ENERGY: 412750 2701.0847 12032.3418 6398.8279 256.7129 -122391.6096 1910.2438 709.9937 0.0000 30661.9981 -67720.4066 298.5819 -67502.5978 -67516.2405 299.1514 191.1903 205.3600 458278.6782 26.7322 27.5573 TCL: membrane dimensions at step 161800: {16.3467350547 -15.3582610534} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5086 5218 5284 5329 5416 5422 5482 5611 5740 5800 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 20539 20818 21124 23452 23800 25804 25852 25921 26512 27097 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 34744 36642 36720 44644 46624 46627 47077 TCL: Waters to push Down: 4480 4537 4582 4585 4624 4651 4654 4681 4702 4771 4855 4966 5068 5158 5347 5425 5584 5662 5716 5809 9876 9906 9939 10113 10188 10353 10383 10455 10461 10590 10596 10698 10818 10821 11082 14913 15066 15093 15357 15471 15489 15522 15615 15987 16032 16068 16077 16083 19000 19030 19060 19147 19195 19246 19276 19333 19357 19558 19678 19744 19813 19861 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 45634 TCL: Reassign waters to push at step: 161800 PRESSURE: 412800 -209.498 -321.911 -13.5823 -157.828 -281.799 313.426 55.2032 197.61 -505.696 GPRESSURE: 412800 -140.219 -327.019 -41.1566 -106.02 -215.894 227.334 125.191 255.602 -542.711 PRESSAVG: 412800 11.444 -205.441 -137.343 80.6825 52.8091 171.338 15.6648 52.2152 -40.5184 GPRESSAVG: 412800 8.32946 -203.367 -135.774 85.0564 53.7037 176.343 19.1955 50.8359 -33.3323 ENERGY: 412800 2747.3585 12026.5508 6299.7150 260.8117 -122229.8076 1830.4236 738.3004 0.0000 30659.4725 -67667.1752 298.5574 -67451.3692 -67457.7058 299.0656 -332.3310 -299.6079 458617.8201 7.9116 9.5670 PRESSURE: 412850 83.4992 277.279 239.499 307.872 -344.461 -43.6124 210.235 17.7668 153.007 GPRESSURE: 412850 73.1594 193.085 159.962 337.719 -208.645 -99.1638 311.015 -66.5621 141.401 PRESSAVG: 412850 -77.9381 -52.0105 -16.3544 56.4278 89.0081 78.2137 -33.2759 31.6129 -82.1663 GPRESSAVG: 412850 -77.2546 -51.4833 -21.6596 56.2359 97.5492 82.6547 -37.9782 23.1882 -90.4315 ENERGY: 412850 2798.9510 11914.3062 6323.0448 234.9766 -122205.7522 1699.1280 751.9937 0.0000 30907.8456 -67575.5064 300.9760 -67362.5571 -67358.8558 299.6218 -35.9850 1.9715 458914.4678 -23.6988 -23.3789 TCL: membrane dimensions at step 161900: {16.3139272689 -15.3515711326} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14982 15240 15345 15633 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19711 20071 20485 20539 20818 21124 23452 23800 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 42922 44644 46624 46627 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4966 5068 5158 5347 5425 5584 5662 5668 5716 5809 9906 9939 10101 10113 10122 10188 10320 10353 10383 10455 10461 10590 10596 10698 10818 10821 11082 14913 15066 15093 15102 15357 15471 15486 15489 15522 15615 15987 16032 16068 16077 16083 19000 19030 19060 19147 19195 19246 19276 19333 19357 19558 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 40126 40234 43387 43858 44932 45634 TCL: Reassign waters to push at step: 161900 PRESSURE: 412900 -59.1426 -187.674 -185.91 -173.407 471.847 -45.2912 37.7167 14.6622 18.1877 GPRESSURE: 412900 31.1476 -98.6332 -170.377 -157.005 422.492 -240.977 78.9479 136.218 8.90448 PRESSAVG: 412900 87.3195 14.8517 -57.4417 47.8833 -131.067 -60.8756 19.452 27.1962 -52.5435 GPRESSAVG: 412900 86.2847 10.5539 -55.0795 48.8446 -126.624 -61.0082 27.8748 42.4172 -48.8661 ENERGY: 412900 2782.6362 12076.1487 6294.0491 241.3253 -122044.5392 1574.0425 712.1277 0.0000 30837.7596 -67526.4502 300.2935 -67309.6898 -67315.9235 299.7811 143.6307 154.1813 458104.8426 -32.0969 -29.7350 PRESSURE: 412950 -513.82 183.638 -187.087 154.86 -123.752 47.4013 -217.51 -113.76 -317.546 GPRESSURE: 412950 -507.134 138.269 -185.347 237.29 -134.977 62.5638 -288.59 40.5273 -269.761 PRESSAVG: 412950 -26.4831 -30.4421 -305.169 -67.9928 1.62857 173.627 -185.738 129.646 30.1655 GPRESSAVG: 412950 -21.0743 -33.6066 -308.66 -65.8398 -13.2228 167.143 -192.027 124.84 37.0076 ENERGY: 412950 2812.4593 12074.0899 6357.2609 242.4880 -122310.7420 1857.4517 741.8546 0.0000 30718.7099 -67506.4276 299.1342 -67292.1124 -67287.9221 299.3554 -318.3730 -303.9574 458448.5867 1.7703 0.9035 TCL: membrane dimensions at step 162000: {16.3069218706 -15.3418252673} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14967 14982 15225 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20539 20818 21124 21766 23452 23800 25804 25852 25921 26512 28159 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 42922 44644 46624 46627 47077 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4948 4966 5068 5158 5347 5425 5584 5662 5668 5716 5809 9855 9906 9939 10101 10113 10122 10353 10383 10455 10461 10590 10698 10818 10821 11082 14913 15066 15093 15102 15357 15471 15486 15489 15522 15615 15987 16032 16068 16077 16083 19000 19030 19060 19147 19195 19234 19246 19276 19333 19357 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 40126 40234 43387 43513 43858 44932 45094 45634 TCL: Reassign waters to push at step: 162000 PRESSURE: 413000 146.011 -330.091 208.472 -41.8382 69.6508 165.717 -262.81 -15.9615 3.92878 GPRESSURE: 413000 168.276 -449.596 288.092 167.278 11.8557 30.17 -242.924 96.3699 147.809 PRESSAVG: 413000 38.3605 -46.7455 25.1253 69.3563 86.8714 168.414 -261.13 -26.6559 -24.2839 GPRESSAVG: 413000 28.357 -41.0616 15.3241 62.1482 96.2028 176.84 -242.157 -23.8183 -24.2358 TIMING: 413000 CPU: 4555.41, 0.0281056/step Wall: 4555.41, 0.0281056/step, 0.694833 hours remaining, 87998 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 413000 2779.6719 12037.6951 6284.4012 248.9600 -122743.7156 2190.7220 723.5372 0.0000 31016.7780 -67461.9503 302.0367 -67245.6946 -67246.9362 300.2356 73.1967 109.3136 456943.9147 33.6493 33.4413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 413000 WRITING COORDINATES TO DCD FILE AT STEP 413000 WRITING COORDINATES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 413050 -295.595 113.39 969.905 398.114 198.552 -167.393 383.06 -328.768 103.986 GPRESSURE: 413050 -236.871 112.363 1005.54 385.633 223.675 -145.189 247.339 -219.5 75.9698 PRESSAVG: 413050 -83.4367 -211.815 382.281 149.312 78.6403 99.1661 -173.861 -88.4572 107.033 GPRESSAVG: 413050 -78.7851 -205.099 396.436 148.729 85.4974 98.2468 -183.229 -99.0827 99.0758 ENERGY: 413050 2726.2050 12086.3477 6312.8681 241.3291 -122708.3459 1969.6498 746.1412 0.0000 31058.4617 -67567.3435 302.4427 -67352.7695 -67345.1749 301.3146 2.3145 20.9245 457194.4524 34.0788 35.2627 TCL: membrane dimensions at step 162100: {16.3417401822 -15.3612059295} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4915 5086 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14982 15225 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20539 20818 21124 21766 23452 23800 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 46627 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4948 4966 5068 5158 5347 5425 5584 5662 5716 5809 9906 9939 10101 10113 10122 10188 10353 10383 10455 10461 10590 10596 10698 10818 10821 11082 14913 15066 15150 15357 15471 15489 15522 15654 15987 16032 16068 16077 16083 19000 19030 19060 19147 19195 19246 19276 19357 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 32894 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39715 40126 40234 43387 43858 44932 45319 45634 TCL: Reassign waters to push at step: 162100 PRESSURE: 413100 -90.4569 78.9866 402.443 -109.708 145.72 -647.751 278.293 -802.616 199.69 GPRESSURE: 413100 -75.4665 48.577 289.557 -103.176 163.442 -514.589 240.607 -839.429 208.541 PRESSAVG: 413100 -58.7069 -13.2133 396.157 38.9197 71.7511 -106.546 31.8904 -293.975 -14.1433 GPRESSAVG: 413100 -55.4398 -13.0378 399.663 29.1155 69.3181 -89.1454 29.8685 -300.462 -13.7319 ENERGY: 413100 2810.3367 12077.9270 6328.1938 263.9200 -122368.8252 1837.0607 711.4155 0.0000 30795.9502 -67544.0212 299.8864 -67325.6315 -67336.1246 300.7059 84.9841 98.8388 457608.2343 -0.3664 0.0488 PRESSURE: 413150 -494.48 56.9608 -460.648 -255.132 179.995 144.619 -234.3 -53.6269 -346.362 GPRESSURE: 413150 -384.74 114.045 -404.606 -213.729 39.1775 154.893 -216.012 59.8497 -240.599 PRESSAVG: 413150 11.1265 209.406 -263.955 -118.588 70.7718 -28.9287 -187.754 -165.691 21.2381 GPRESSAVG: 413150 12.8496 200.582 -282.823 -94.264 67.4594 -37.8055 -187.861 -162.233 26.4528 ENERGY: 413150 2802.5956 12086.4857 6324.7884 261.9049 -122469.4803 1957.8929 738.5581 0.0000 30867.9591 -67429.2954 300.5876 -67215.1061 -67208.1909 300.7842 -220.2824 -195.3871 457511.1016 34.3788 35.5873 TCL: membrane dimensions at step 162200: {16.3733972125 -15.4098834025} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14925 14967 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19711 20071 20485 20539 21124 22582 23452 23800 25804 25852 25921 26512 27097 28159 28291 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5347 5425 5584 5662 5716 5809 9906 9939 10101 10113 10122 10188 10353 10383 10455 10461 10590 10596 10698 10818 10821 11082 14913 15066 15093 15150 15357 15471 15486 15489 15522 15654 15987 16032 16068 16077 16083 19030 19060 19147 19195 19246 19276 19357 19477 19558 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38671 38677 38833 39331 39715 40126 40234 43387 43513 43858 44842 44932 45634 TCL: Reassign waters to push at step: 162200 PRESSURE: 413200 489.218 229.922 -345.865 37.6566 352.14 264.969 -235.497 121.154 -413.59 GPRESSURE: 413200 530.258 237.537 -305.954 -72.0204 521.919 274.505 -193.906 41.6428 -502.274 PRESSAVG: 413200 5.09135 338.246 -379.971 33.7205 -22.0972 224.805 -173.282 26.6487 -37.8737 GPRESSAVG: 413200 3.86902 343.022 -362.558 15.0936 -19.6478 227.546 -168.647 26.4573 -40.6014 ENERGY: 413200 2728.9989 12127.2978 6270.6340 258.6320 -122405.5484 1923.0454 722.4287 0.0000 31003.3826 -67371.1290 301.9063 -67156.8716 -67150.2561 301.9947 142.5894 183.3007 456980.9438 -18.2932 -18.7934 PRESSURE: 413250 -39.2147 -91.1517 182.645 -62.4896 -99.243 134.2 -196.168 249.793 -34.6708 GPRESSURE: 413250 60.4034 -186.267 69.1251 -56.6287 -21.6949 157.318 -146.049 184.17 -126.863 PRESSAVG: 413250 -22.9836 124.83 10.7224 44.3821 -13.9483 302.553 -91.3387 280.721 -1.62595 GPRESSAVG: 413250 -24.4865 120.879 20.5088 49.1673 -9.924 303.702 -93.7556 271.931 -4.07102 ENERGY: 413250 2730.4647 12045.0657 6358.4677 236.7235 -121798.1776 1359.6670 725.9637 0.0000 30955.4123 -67386.4129 301.4392 -67171.2272 -67168.1878 301.2342 -57.7095 -29.3849 457869.7635 -12.8526 -12.8272 TCL: membrane dimensions at step 162300: {16.3856492661 -15.3857393056} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5086 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14925 14967 14982 15240 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20539 20818 21124 22582 23452 23800 25804 25852 25921 26512 27097 27220 28159 28984 29017 30702 30834 30867 30921 30945 32819 34717 36642 36720 43939 44644 46624 46627 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5347 5662 5716 5809 9906 9939 10113 10353 10383 10455 10461 10590 10698 10818 10821 11082 14913 15066 15093 15102 15357 15420 15471 15486 15489 15522 15615 15654 15987 16032 16068 16077 16083 19030 19060 19147 19195 19246 19276 19333 19357 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38671 38677 38833 39331 39715 40126 40234 43387 43858 44842 44932 44947 TCL: Reassign waters to push at step: 162300 PRESSURE: 413300 -282.48 -147.448 434.306 14.1875 -479.524 -373.746 -15.417 -413.638 -179.88 GPRESSURE: 413300 -337.153 -177.841 436.214 -35.3405 -393.196 -334.974 39.3708 -288.984 -74.2984 PRESSAVG: 413300 17.2214 -130.002 349.823 -22.4431 -20.9671 -270.668 -75.7586 -212.004 77.518 GPRESSAVG: 413300 14.1585 -124.744 328.667 -19.1731 -18.6183 -278.665 -64.6807 -198.022 81.9554 ENERGY: 413300 2820.2288 12074.2834 6351.4603 260.4755 -122352.9105 1730.4999 716.3457 0.0000 30978.3628 -67421.2542 301.6627 -67201.8919 -67210.7469 300.7965 -313.9612 -268.2158 457653.5096 24.5908 25.8319 PRESSURE: 413350 117.289 152.997 -152.469 404.339 90.0111 -219.916 -213.099 -341.105 391.963 GPRESSURE: 413350 131.553 136.844 -127.64 371.021 100.502 -202.823 -354.367 -321.823 504.882 PRESSAVG: 413350 -84.8787 -155.282 350.763 74.4013 -26.651 -160.348 31.357 -253.821 28.4562 GPRESSAVG: 413350 -72.5305 -157.57 344.11 67.5484 -35.8083 -152.358 23.6357 -266.205 27.9934 ENERGY: 413350 2812.1250 12086.1807 6327.5618 252.6239 -122483.6871 1903.6222 704.2565 0.0000 30907.8319 -67489.4851 300.9758 -67272.6460 -67272.2267 301.0313 199.7545 245.6456 457069.6240 -27.6912 -26.7818 TCL: membrane dimensions at step 162400: {16.3461184807 -15.4177749158} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5086 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 20071 20485 20539 20818 21124 21766 22450 22582 23452 23800 25804 25852 25921 26512 27220 27235 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 44644 46624 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4948 4966 5068 5158 5347 5425 5662 5716 5809 9906 9939 10113 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 15066 15093 15102 15357 15471 15486 15489 15522 15615 15654 15987 16068 16077 16083 19030 19060 19147 19195 19246 19276 19333 19357 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38671 38677 38833 39331 39715 40126 40234 43387 43858 44842 44932 45094 45253 45319 45634 TCL: Reassign waters to push at step: 162400 PRESSURE: 413400 88.7405 144.288 -504.709 271.699 -137.898 596.661 -246.769 432.414 367.968 GPRESSURE: 413400 230.113 202.856 -402.495 167.713 -143.9 559.038 -177.825 229.611 320.866 PRESSAVG: 413400 8.38518 4.73672 -89.3714 200.658 -3.82489 43.8527 -6.63192 -87.0764 47.1754 GPRESSAVG: 413400 2.93586 3.65902 -84.5671 199.313 4.64874 29.1067 -7.74849 -69.9149 44.102 ENERGY: 413400 2763.0752 11976.7329 6337.8983 264.2060 -122410.0374 1859.2630 727.6726 0.0000 30911.6683 -67569.5211 301.0132 -67353.7588 -67349.4381 300.5858 106.2702 135.6931 457212.4522 17.2452 17.2289 PRESSURE: 413450 -462.085 237.133 92.0497 102.547 -157.588 424.07 321.303 420.238 -371.607 GPRESSURE: 413450 -332.282 92.8157 11.1282 133.495 -113.924 335.632 250.471 285.332 -445.349 PRESSAVG: 413450 -6.93246 43.99 -225.414 53.1769 39.9657 158.404 60.3881 117.294 1.33746 GPRESSAVG: 413450 2.27613 51.185 -221.476 52.2008 28.7399 164.679 61.2866 112.493 -4.14904 ENERGY: 413450 2779.0151 12032.8830 6323.9091 260.1830 -122259.0167 1748.5935 708.8710 0.0000 30869.1720 -67536.3899 300.5994 -67317.4191 -67326.9438 300.8124 -330.4268 -297.1851 457576.8924 11.4569 8.9557 TCL: membrane dimensions at step 162500: {16.3368878867 -15.3951409604} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 4915 5086 5218 5284 5329 5416 5422 5482 5611 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10671 10719 11181 14871 14880 14925 14967 15225 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20818 21124 21766 23800 25804 25852 26512 27220 28159 28984 29017 30702 30867 30921 30945 32819 34717 36720 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4948 4966 5068 5158 5347 5425 5662 5716 5809 9906 9939 10101 10113 10188 10353 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 15066 15093 15357 15471 15486 15489 15522 15615 15711 15987 16068 16077 16083 19000 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19813 20764 21346 22108 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39715 40126 40234 43387 43858 44842 44932 45253 45634 TCL: Reassign waters to push at step: 162500 PRESSURE: 413500 568.786 185.8 29.4603 120.178 -106.379 172.877 80.0523 -18.8138 -162.602 GPRESSURE: 413500 625.845 262.58 105.947 -84.3882 -116.132 152.237 117.261 95.8502 -87.6392 PRESSAVG: 413500 16.701 68.5159 -43.6413 -48.3108 12.3123 285.649 128.565 205.57 45.4558 GPRESSAVG: 413500 13.2689 64.0566 -45.5853 -49.018 15.5753 296.612 127.349 204.661 49.4366 TIMING: 413500 CPU: 4569.48, 0.0281353/step Wall: 4569.48, 0.0281353/step, 0.69166 hours remaining, 87872 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 413500 2732.7711 12025.9222 6321.3473 265.7136 -122154.3892 1855.4330 716.0722 0.0000 30830.3574 -67406.7724 300.2214 -67192.5799 -67184.8922 300.2238 99.9347 140.6912 457416.9753 24.8231 26.0936 PRESSURE: 413550 476.209 -142.032 220.188 -180.762 187.977 147.737 -34.0587 -255.412 -255.961 GPRESSURE: 413550 596.616 -77.6094 433.651 -98.6772 93.073 10.637 -96.504 -288.952 -202.742 PRESSAVG: 413550 -39.6529 49.6436 272.212 -1.911 47.9817 242.015 146.58 -123.541 -54.7406 GPRESSAVG: 413550 -47.3291 53.4734 281.428 3.84373 46.5633 239.16 141.27 -115.777 -44.2885 ENERGY: 413550 2795.1824 12047.2500 6370.2005 237.5669 -122529.3055 1856.6490 746.7796 0.0000 30933.7808 -67541.8962 301.2285 -67324.8447 -67324.3815 300.8774 136.0749 162.3157 456531.0438 -15.4706 -15.0181 TCL: membrane dimensions at step 162600: {16.2809087267 -15.3237801298} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5086 5218 5284 5329 5416 5422 5482 5611 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 20818 21124 21766 23800 25804 25852 25921 26512 28159 28984 29017 30702 30834 30867 30921 30945 32819 34717 34744 36720 42922 44644 46624 TCL: Waters to push Down: 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4948 4966 5068 5158 5347 5425 5662 5716 5809 9855 9906 9939 10101 10113 10188 10353 10383 10455 10461 10590 10596 10698 10818 10821 11082 14913 15066 15093 15357 15420 15471 15486 15489 15522 15615 15654 15711 15987 16068 16077 16083 19000 19030 19060 19147 19195 19246 19276 19333 19357 19477 19558 19678 19813 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 36856 37195 37693 38086 38197 38671 38833 39331 39715 40126 40234 43387 43858 44842 44932 45634 TCL: Reassign waters to push at step: 162600 PRESSURE: 413600 -460.232 14.65 221.467 192.328 -293.975 155.575 9.49949 -352.285 -177.783 GPRESSURE: 413600 -464.152 -11.6566 228.977 217.153 -177.031 335.918 102.51 -527.738 -226.43 PRESSAVG: 413600 33.0529 -11.0771 377.648 123.413 -12.9918 131.147 128.282 -385.29 57.5734 GPRESSAVG: 413600 41.0317 -20.4904 377.55 117.506 -12.3377 131.439 135.554 -394.034 47.0156 ENERGY: 413600 2788.7023 12005.8647 6302.7436 242.8033 -121927.1984 1460.0105 714.0867 0.0000 30857.9382 -67555.0493 300.4900 -67343.0877 -67327.7334 299.7112 -310.6636 -289.2045 457552.9823 25.8781 25.2365 PRESSURE: 413650 -100.446 -57.4028 -65.2441 228.48 282.38 89.9584 141.401 -56.3784 -432.554 GPRESSURE: 413650 -165.158 -65.5454 35.7915 357.99 320.745 77.0524 111.925 16.5886 -281.258 PRESSAVG: 413650 15.4086 -96.8839 130.157 155.468 68.7665 76.3787 152.574 -369.209 -20.3153 GPRESSAVG: 413650 8.2376 -105.75 128.64 165.487 67.8812 68.4705 149.947 -359.958 -16.479 ENERGY: 413650 2801.2897 12068.8128 6340.9136 253.6793 -122266.4983 1712.0842 747.9686 0.0000 30872.8291 -67468.9210 300.6350 -67257.0365 -67243.2173 300.7955 -83.5398 -41.8901 456782.9329 21.2866 19.8799 TCL: membrane dimensions at step 162700: {16.2884570162 -15.3135647447} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14982 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 20818 21124 21766 23800 25804 25852 25921 26512 28159 28291 30702 30867 30921 30945 32819 34717 34744 36720 44644 46624 TCL: Waters to push Down: 4480 4537 4585 4624 4651 4654 4681 4702 4771 4948 4966 5068 5158 5221 5347 5425 5662 5716 5809 9855 9906 9939 10101 10113 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 15066 15102 15357 15471 15486 15489 15522 15615 15711 15987 16032 16068 16077 16083 19000 19030 19060 19147 19195 19246 19276 19333 19357 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38671 38677 38833 39331 39715 40126 40234 43387 43858 44842 44932 TCL: Reassign waters to push at step: 162700 PRESSURE: 413700 -609.487 -392.36 -64.5262 -312.476 -234.946 -420.64 334.627 49.3968 345.444 GPRESSURE: 413700 -609.402 -277.729 -178.025 -228.782 -60.5259 -323.274 323.939 90.3718 287.335 PRESSAVG: 413700 -7.12776 30.513 -129.504 264.818 141.079 48.3408 213.498 220.654 6.61367 GPRESSAVG: 413700 -4.01473 35.0997 -132.318 262.586 137.305 45.7517 210.015 215.522 4.45921 ENERGY: 413700 2821.5449 12050.4859 6367.7253 248.5424 -121989.9316 1680.1871 729.0783 0.0000 30744.1658 -67348.2018 299.3821 -67124.5360 -67152.3850 301.0038 -166.3299 -127.5310 457251.2621 46.8551 45.9164 PRESSURE: 413750 82.4111 424.293 288.726 318.146 -225.596 -258.259 198.189 151.824 231.295 GPRESSURE: 413750 -2.4817 283.054 288.889 275.707 -94.6887 -195.753 289.954 25.5768 208.543 PRESSAVG: 413750 54.8239 4.70915 -46.6871 -7.69529 48.602 -338.678 154.016 195.906 35.8047 GPRESSAVG: 413750 49.5783 -3.50877 -47.2833 -14.2666 53.4107 -330.723 157.55 192.289 37.4724 ENERGY: 413750 2767.6229 12146.6309 6332.8295 267.5076 -122276.6604 1810.3292 742.2277 0.0000 30913.2099 -67296.3028 301.0282 -67079.8154 -67078.5314 300.7121 29.3700 37.1241 457683.3946 46.4102 46.8205 TCL: membrane dimensions at step 162800: {16.3007224677 -15.3854010239} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5086 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 5905 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15225 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 20818 21124 21766 23800 25804 25852 26512 28159 28291 29017 30702 30834 30867 30921 30945 32819 34717 36720 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5221 5347 5425 5662 5716 5809 9876 9906 9939 10101 10113 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 15066 15249 15357 15387 15471 15486 15489 15522 15615 15711 15987 16068 16077 16083 19030 19060 19147 19195 19276 19333 19357 19558 19678 19813 20764 21346 22462 22579 22978 23392 24979 25393 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 36856 37606 37693 38086 38197 38671 38677 38833 39331 39715 40126 40234 43387 43858 44842 44932 45634 TCL: Reassign waters to push at step: 162800 PRESSURE: 413800 49.0469 -41.201 52.8428 -326.717 -138.565 -35.9718 -306.651 -243.161 -800.645 GPRESSURE: 413800 86.4911 -56.3435 131.769 -471.092 -213.659 -31.3275 -207.973 -185.886 -721.877 PRESSAVG: 413800 40.5164 18.9608 350.053 -222.933 -45.3961 -277.796 74.3168 -183.523 109.888 GPRESSAVG: 413800 40.4486 17.0556 360.703 -215.567 -49.2837 -284.126 71.3008 -172.331 113.452 ENERGY: 413800 2807.6362 12269.2090 6347.9784 237.6507 -122226.9328 1794.4456 716.4930 0.0000 30712.0842 -67341.4357 299.0697 -67126.6962 -67116.1611 301.1735 -296.7210 -283.0152 458306.0477 35.0027 34.8722 PRESSURE: 413850 -195.754 125.86 -110.888 58.6744 -258.486 213.644 -212.938 -69.9176 79.8363 GPRESSURE: 413850 -134.671 -40.626 -78.8365 179.53 -244.408 66.0406 -366.888 -114.288 68.3895 PRESSAVG: 413850 -30.3191 33.179 68.7336 -179.696 22.6818 48.3255 -127.304 -303.703 55.5228 GPRESSAVG: 413850 -10.342 33.5195 70.4246 -181.132 26.4997 52.9425 -131.467 -306.767 37.5266 ENERGY: 413850 2781.4801 12126.9957 6405.5477 248.4001 -122208.0047 1730.5042 733.1284 0.0000 30794.5598 -67387.3888 299.8728 -67171.7776 -67165.0756 301.3264 -124.8011 -103.5630 458175.1309 15.9618 17.8947 TCL: membrane dimensions at step 162900: {16.3020977991 -15.3414745924} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5086 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14967 14982 15225 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20818 21124 23800 25804 25921 26512 27235 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4948 4966 5068 5158 5221 5347 5425 5662 5716 5809 9876 9906 9939 10113 10188 10353 10383 10455 10461 10545 10590 10698 10818 10821 11082 14913 15066 15102 15357 15387 15471 15486 15489 15522 15615 15711 15987 16068 16077 16083 19030 19060 19147 19195 19246 19276 19333 19357 19411 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 27514 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 37693 38086 38197 38671 38833 39331 39715 40126 40234 43387 43858 44842 44932 45094 45634 TCL: Reassign waters to push at step: 162900 PRESSURE: 413900 69.5618 -234.84 -372.997 18.9504 -137.472 -285.465 -88.2413 -224.6 98.3613 GPRESSURE: 413900 -47.4276 -93.6071 -338.036 124.663 -89.0449 -123.598 -161.021 -191.071 251.63 PRESSAVG: 413900 -58.0508 -248.845 -81.0419 -104.979 8.00917 139.014 12.9395 -12.6732 64.8629 GPRESSAVG: 413900 -75.3389 -235.061 -80.1032 -105.919 8.03628 137.947 5.32245 -18.4541 73.0085 ENERGY: 413900 2781.0517 12080.8299 6343.4687 269.8693 -121784.7052 1508.4177 713.4571 0.0000 30907.1804 -67180.4304 300.9695 -66965.0607 -66961.9671 301.3377 10.1505 38.3859 458003.7570 4.9404 1.9020 PRESSURE: 413950 -616.303 -18.5223 -312.346 129.024 216.042 78.8427 137.394 239.931 49.7101 GPRESSURE: 413950 -466.754 -147.39 -300.677 75.3215 144.875 10.8593 270.809 223.634 71.3355 PRESSAVG: 413950 -20.8516 -88.7109 -235.499 93.3324 2.69106 -184.651 188.238 -22.1095 21.1748 GPRESSAVG: 413950 -22.9285 -101.229 -245.285 97.4083 1.47636 -175.582 209.007 -21.6083 22.4371 ENERGY: 413950 2847.1243 12063.6612 6350.6813 244.7105 -121974.4436 1836.4454 707.3561 0.0000 30799.1372 -67125.3276 299.9174 -66909.4139 -66905.4781 300.9713 -116.8506 -83.5144 457737.6592 1.0048 0.3283 TCL: membrane dimensions at step 163000: {16.3089816737 -15.2554655996} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5086 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 5968 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20539 20818 21124 23452 23800 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 34744 36642 36720 42922 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5347 5425 5662 5716 5809 9906 9939 10113 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 15066 15093 15102 15357 15387 15471 15486 15489 15522 15615 15711 15987 16068 16077 16083 19030 19060 19147 19234 19276 19357 19477 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38671 38833 39331 39715 40126 40234 43387 43858 44842 45094 45634 TCL: Reassign waters to push at step: 163000 PRESSURE: 414000 -229.483 -228.864 46.3324 -163.697 82.0982 9.06301 214.575 165.343 80.7367 GPRESSURE: 414000 -235.872 -40.8472 -35.2346 -59.2109 142.05 89.9683 173.271 158.557 113.36 PRESSAVG: 414000 -66.3079 172.599 -54.2607 265 30.6254 -25.7565 308.06 132.739 103.945 GPRESSAVG: 414000 -59.5838 172.971 -47.1353 255.42 27.3165 -33.334 303.425 134.947 99.3677 TIMING: 414000 CPU: 4583.5, 0.0280368/step Wall: 4583.5, 0.0280368/step, 0.685344 hours remaining, 88176 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 414000 2755.9847 12164.8398 6327.9036 248.5238 -121873.6559 1627.5825 733.1092 0.0000 30857.9532 -67157.7593 300.4901 -66936.5235 -66949.1982 301.5176 -22.2159 6.5128 458277.7508 22.7542 22.3668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 414000 WRITING COORDINATES TO DCD FILE AT STEP 414000 WRITING COORDINATES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 414050 -331.507 71.5479 9.44313 -132.699 -448.22 -38.6412 -120.423 -21.3035 -357.943 GPRESSURE: 414050 -323.473 190.399 146.479 -148.743 -487.615 71.671 -128.306 -139.065 -306.568 PRESSAVG: 414050 61.9559 69.5955 34.6091 3.43475 34.2989 -52.4836 68.098 81.7429 55.8211 GPRESSAVG: 414050 53.8181 78.8339 27.2029 12.8097 38.6363 -62.7675 78.8918 83.7067 58.4028 ENERGY: 414050 2767.8881 12093.8317 6412.6525 265.4217 -122012.0121 1460.3818 716.2032 0.0000 31145.5588 -67150.0743 303.2908 -66935.3885 -66923.2345 301.9650 -379.2236 -372.5519 457862.6534 50.6920 50.2857 TCL: membrane dimensions at step 163100: {16.3041520417 -15.2750428521} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5329 5416 5422 5482 5611 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15225 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20818 21766 22450 23452 23800 25804 25852 26512 27097 27220 27235 28159 28291 28861 28984 30702 30834 30867 30921 30945 32819 34717 34744 36642 36720 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4966 5158 5347 5662 5716 5809 9855 9906 9939 10113 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 15066 15093 15102 15357 15387 15471 15486 15489 15522 15615 15711 15825 15987 16032 16068 16077 16083 19030 19060 19147 19195 19234 19246 19276 19357 19477 19558 19678 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 26515 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 37693 38086 38197 38833 39331 39715 40126 40234 43387 43858 44842 45094 45319 45634 TCL: Reassign waters to push at step: 163100 PRESSURE: 414100 80.5845 163.124 200.961 -13.0594 -771.697 -262.464 -202.775 -294.959 348.422 GPRESSURE: 414100 71.0576 220.915 330.274 89.2105 -705.266 -229.7 -163.939 -309.47 372.393 PRESSAVG: 414100 153.199 21.4463 82.1626 -200.854 28.5439 -35.5084 -226.895 -117.122 -10.0729 GPRESSAVG: 414100 154.113 12.6492 85.9361 -202.418 23.8596 -19.3297 -229.229 -114.046 -5.20982 ENERGY: 414100 2826.2522 12111.4530 6310.3628 244.1848 -122210.2633 1891.7388 686.9838 0.0000 30948.0827 -67191.2052 301.3678 -66971.2822 -66978.4929 301.4699 -114.2302 -87.2717 457910.1978 57.2232 57.5875 PRESSURE: 414150 441.219 -281.818 231.573 -139.617 530.413 147.394 -117.051 173.383 141.04 GPRESSURE: 414150 476.029 -322.579 190.576 -91.7361 544.261 94.6184 -237.847 93.7449 129.368 PRESSAVG: 414150 -46.036 -176.093 340.013 -198.804 -44.1643 -168.264 -10.0411 -141.113 90.5073 GPRESSAVG: 414150 -44.8218 -174.365 329.472 -199.072 -38.2128 -175.04 -13.3124 -145.722 86.313 ENERGY: 414150 2797.4314 12134.2690 6324.7167 251.8136 -122202.5714 1807.7811 710.7850 0.0000 30932.1836 -67243.5909 301.2130 -67025.8210 -67024.4468 301.8673 370.8905 383.2192 457324.5174 0.1023 1.0928 TCL: membrane dimensions at step 163200: {16.2816117605 -15.2700846075} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5086 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19189 19300 19390 19432 19711 20071 20485 20818 21766 22450 23452 23800 25804 25852 26512 27097 27220 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 34744 36642 36720 42922 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4948 4966 5068 5158 5221 5347 5425 5662 5716 5809 5872 9876 9906 9939 10113 10188 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 15066 15093 15102 15357 15387 15471 15486 15489 15522 15615 15711 15825 15987 16068 16077 16083 19030 19060 19147 19195 19234 19246 19276 19333 19357 19558 19678 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 37693 38197 38677 38833 39331 39715 40126 40234 43387 43858 44842 45319 45634 TCL: Reassign waters to push at step: 163200 PRESSURE: 414200 546.953 -319.451 172.792 -129.404 -221.802 -198.975 -117.937 -248.195 304.653 GPRESSURE: 414200 572.132 -168.948 238.754 -53.8721 -148.365 -125.18 10.3973 -218.028 248.31 PRESSAVG: 414200 27.9427 -157.359 375.123 23.1152 68.0743 -45.9567 30.1271 -56.5596 -77.3335 GPRESSAVG: 414200 28.5153 -152.557 385.143 25.4888 67.3335 -52.3048 23.6078 -55.1593 -86.9052 ENERGY: 414200 2721.1538 12082.3859 6326.1906 282.4324 -121989.8862 1696.0995 691.2410 0.0000 30989.8065 -67200.5765 301.7741 -66986.4640 -66972.6205 301.6205 209.9345 224.0258 457851.8794 6.2278 2.9812 PRESSURE: 414250 -23.9455 -276.953 530.46 -96.3041 -164.073 -365.302 282.434 -213.408 9.1053 GPRESSURE: 414250 112.775 -238.918 448.4 -139.518 -280.569 -352.524 201.451 -188.641 58.3372 PRESSAVG: 414250 -70.5955 -212.895 387.915 -25.2859 28.8065 -3.3915 182.44 -28.3924 71.8922 GPRESSAVG: 414250 -75.3535 -196.867 386.936 -38.1125 30.0669 10.1361 187.76 -34.2107 72.9604 ENERGY: 414250 2802.3878 12135.3929 6377.9293 263.1260 -122252.5658 1894.8996 701.4394 0.0000 30865.9110 -67211.4797 300.5676 -66993.2239 -66993.2733 301.5850 -59.6377 -36.4856 458101.7728 10.0344 9.2246 TCL: membrane dimensions at step 163300: {16.3306970071 -15.2126092563} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4915 5086 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20818 21124 21766 22450 23800 25804 25852 25921 26512 27097 27220 28159 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 36642 36720 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4537 4585 4624 4651 4654 4681 4702 4771 4966 5158 5221 5347 5425 5662 5716 5809 5872 9876 9906 9939 10113 10188 10353 10371 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 15066 15102 15357 15471 15486 15489 15522 15615 15711 15825 15987 16068 16077 16083 19030 19060 19147 19195 19234 19246 19276 19333 19357 19477 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32807 32855 34603 34726 34732 34762 34780 36588 36657 37693 38086 38197 38677 38833 39331 39715 40126 40234 43858 44842 45634 TCL: Reassign waters to push at step: 163300 PRESSURE: 414300 269.912 68.9231 -285.517 119.637 199.501 180.918 -92.8593 375.49 913.447 GPRESSURE: 414300 318.322 -64.7829 -320.375 42.7969 221.649 73.2493 -163.605 398.793 881.789 PRESSAVG: 414300 -5.92997 -40.7647 95.8118 77.9206 21.0289 -116.057 44.7974 70.9157 -33.9542 GPRESSAVG: 414300 -2.90622 -56.6412 97.3555 80.5963 11.438 -130.268 43.8754 75.3306 -32.6518 ENERGY: 414300 2758.1447 12053.7836 6318.6692 253.2364 -122268.8772 1942.5173 721.8219 0.0000 31173.2030 -67047.5012 303.5600 -66834.6467 -66819.9093 302.0334 460.9533 473.9200 457205.8511 -6.2851 -8.0400 PRESSURE: 414350 -117.502 493.974 25.8667 258.452 101.032 -248.489 266.494 -229.079 -712.21 GPRESSURE: 414350 -74.7126 491.109 24.5422 226.216 93.3392 -257.271 195.855 -245.022 -686.441 PRESSAVG: 414350 -26.0024 -7.05169 -297.357 -63.2852 84.9776 -93.3448 -44.3067 70.2898 41.7235 GPRESSAVG: 414350 -32.2073 -3.2786 -286.402 -66.0765 85.2272 -94.9747 -41.697 66.4073 42.1886 ENERGY: 414350 2812.9266 12183.6654 6339.7399 263.9508 -122456.1841 1948.4073 735.2735 0.0000 31075.1363 -67097.0843 302.6050 -66881.1213 -66873.7570 302.9621 -242.8933 -222.6049 458399.0847 33.5662 31.7362 TCL: membrane dimensions at step 163400: {16.3815559487 -15.2121602654} TCL: Waters to push Up: 4630 4768 4834 4840 4915 5086 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20818 21124 21766 23800 25804 25852 25921 26512 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 34744 36642 36720 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4966 5158 5347 5425 5662 5716 5809 9876 9906 9939 10113 10122 10188 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 15066 15102 15150 15357 15471 15486 15489 15522 15615 15711 15825 15987 16032 16068 16077 16083 19030 19060 19147 19195 19246 19276 19333 19357 19477 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 39331 39715 39829 40126 40234 43858 44842 44932 44947 TCL: Reassign waters to push at step: 163400 PRESSURE: 414400 185.998 92.1788 159.307 -108.172 56.2049 -41.0468 134.08 -119.608 215.716 GPRESSURE: 414400 157.324 50.054 206.13 -144.459 90.3437 -136.923 134.288 -189.904 230.594 PRESSAVG: 414400 -108.944 74.9729 -62.6536 -158.859 -117.416 -241.926 16.264 -319.562 -101.082 GPRESSAVG: 414400 -106.384 72.1755 -63.0768 -151.719 -120.046 -239.968 6.62843 -313.043 -96.8497 ENERGY: 414400 2821.0167 12062.1485 6333.3886 259.4707 -122364.9362 1993.3874 746.7730 0.0000 30919.0020 -67229.7494 301.0846 -67012.2297 -67012.5336 301.8052 152.6396 159.4206 457963.2158 -109.1475 -107.7600 PRESSURE: 414450 -162.752 -232.194 23.318 -181.857 -420.503 -137.599 195.591 -70.916 87.0301 GPRESSURE: 414450 -93.4536 -264.801 53.312 -287.764 -435.256 -34.6231 258.44 -228.851 70.0023 PRESSAVG: 414450 -34.1502 -66.8502 199.534 -177.164 -50.5957 -178.441 264.172 -210.515 15.8887 GPRESSAVG: 414450 -27.4017 -72.1464 198.443 -180.715 -46.0274 -178.861 265.115 -220.948 3.8281 ENERGY: 414450 2735.7662 12135.0038 6318.7668 256.2880 -122470.9463 1990.9614 704.0862 0.0000 30998.7029 -67331.3711 301.8607 -67117.0304 -67109.0386 301.5711 -165.4083 -152.9025 457771.3741 -22.9524 -23.2003 TCL: membrane dimensions at step 163500: {16.4419580572 -15.1915778446} TCL: Waters to push Up: 4630 4768 4834 4840 5086 5218 5281 5284 5416 5422 5482 5611 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20818 21124 23800 25804 25921 26512 28159 28291 29017 30702 30867 30921 30945 32819 34717 36642 36720 42922 43003 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5425 5662 5716 5809 9906 9939 10113 10122 10188 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 15066 15102 15150 15357 15471 15486 15489 15522 15615 15711 15825 15987 16068 16077 16083 19030 19060 19147 19195 19246 19276 19357 19477 19558 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32807 32855 34603 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 39331 39829 40126 40234 43858 44842 44932 45094 46891 TCL: Reassign waters to push at step: 163500 PRESSURE: 414500 369.774 -166.393 302.406 115.024 -44.0132 -468.727 340.834 88.9208 466.964 GPRESSURE: 414500 314.534 -50.1117 403.936 128.922 114.274 -466.375 438.476 33.3068 453.689 PRESSAVG: 414500 45.3771 -39.363 231.458 131.929 -2.70779 -432.827 341.779 -111.901 -63.1144 GPRESSAVG: 414500 43.3674 -31.8782 230.848 126.821 -6.84706 -443.819 339.926 -105.521 -62.5668 TIMING: 414500 CPU: 4597.55, 0.0281029/step Wall: 4597.55, 0.0281029/step, 0.683058 hours remaining, 87854 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 414500 2746.9403 12192.1972 6329.2764 259.8962 -122362.9739 1862.8969 723.5186 0.0000 30892.0231 -67356.2253 300.8219 -67136.7994 -67146.8909 302.1314 264.2415 294.1658 457463.2336 -6.8150 -8.6822 PRESSURE: 414550 -249.865 -136.101 214.246 106.843 -477.085 -85.3187 352.418 258.847 -867.278 GPRESSURE: 414550 -255.266 -115.997 288.106 184.428 -510.489 -1.57943 307.714 290.792 -736.806 PRESSAVG: 414550 2.63812 -118.242 54.6873 137.455 -37.9578 -350.267 124.966 132.231 -16.9124 GPRESSAVG: 414550 0.260362 -111.479 66.3349 144.893 -37.6557 -351.805 116.916 137.081 -16.765 ENERGY: 414550 2821.5380 11936.0215 6295.3866 225.7692 -122014.5104 1649.3259 715.5156 0.0000 30965.8046 -67405.1489 301.5404 -67189.2982 -67187.0186 301.5677 -531.4094 -500.8539 457885.6315 -17.4107 -18.0534 TCL: membrane dimensions at step 163600: {16.4580684203 -15.2350557283} TCL: Waters to push Up: 4630 4768 4834 4840 5086 5218 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19636 19711 20071 20485 20818 21124 21766 23800 25804 25852 25921 26512 28159 28291 28861 29017 30702 30834 30867 30921 30945 32819 34717 36642 36720 43003 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4966 5221 5347 5662 5716 5809 9876 9906 9939 10113 10122 10371 10383 10455 10461 10545 10590 10698 10818 10821 11082 14913 15066 15093 15102 15357 15471 15489 15522 15615 15711 15825 15987 16068 16077 16083 19030 19060 19147 19195 19246 19276 19357 19477 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32807 32855 34603 34726 34732 34762 34780 36588 36657 37693 38086 38197 38371 38677 38833 39331 39829 40126 40234 43858 44842 44932 44947 45094 45634 TCL: Reassign waters to push at step: 163600 PRESSURE: 414600 101.69 138.917 -280.871 205.787 -76.9799 385.514 -60.6056 75.0933 -65.5771 GPRESSURE: 414600 51.9128 157.673 -364.633 177.126 -16.7766 347.163 -109.928 154.16 -2.93672 PRESSAVG: 414600 -3.59521 -51.6954 96.0589 135.334 29.9364 156.393 250.424 148.665 -68.726 GPRESSAVG: 414600 2.78128 -58.2173 76.8108 123.38 26.4199 154.34 256.019 142.073 -68.5006 ENERGY: 414600 2752.6027 12163.4266 6293.4241 253.1756 -122341.5929 1815.3247 742.0332 0.0000 31110.3858 -67211.2200 302.9483 -66998.8325 -66983.2462 301.8587 -13.6223 10.7332 457964.3380 -14.1282 -13.0998 PRESSURE: 414650 177.782 -49.3247 136.363 -290.826 -303.155 199.641 257.748 -264.565 -379.377 GPRESSURE: 414650 62.4873 33.8448 174.246 -284.227 -68.5292 410.526 147.611 2.60115 -447.195 PRESSAVG: 414650 -63.2097 117.028 -187.04 12.7248 41.9257 522.381 -14.5952 111.372 24.9288 GPRESSAVG: 414650 -70.0983 114.544 -180.614 17.2052 50.5359 533.488 -17.5612 125.511 18.4895 ENERGY: 414650 2707.7757 12124.9853 6347.8363 232.9496 -122141.8750 1783.1150 740.5525 0.0000 30983.0732 -67221.5873 301.7085 -67003.2522 -67008.4010 301.9740 -168.2499 -151.0789 458398.7919 1.2149 -0.3576 TCL: membrane dimensions at step 163700: {16.4972716606 -15.2288327243} TCL: Waters to push Up: 4630 4768 4834 4840 5086 5218 5281 5284 5416 5422 5482 5611 5737 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 18952 19126 19189 19300 19390 19711 20071 20485 20818 21124 21766 22450 23452 23800 25804 25852 25921 26512 27235 27916 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36642 36720 41287 43003 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4966 5158 5221 5347 5425 5662 5716 5809 9876 9906 9939 10113 10122 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15102 15288 15357 15396 15471 15489 15522 15615 15825 15987 16068 16077 16083 19030 19060 19147 19195 19246 19276 19333 19357 19477 19558 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32807 32855 34603 34726 34732 34762 34780 36588 36657 37693 38086 38197 38677 38833 39331 39829 40126 40234 43387 43858 44842 44932 44947 45094 45196 45634 TCL: Reassign waters to push at step: 163700 PRESSURE: 414700 35.5461 -432.232 245.174 -558.311 -54.4451 397.232 192.686 -46.0065 110.671 GPRESSURE: 414700 86.6713 -271.844 308.464 -600.178 -179.85 363.499 39.1397 -119.362 294.187 PRESSAVG: 414700 -2.25575 189.121 233.591 -41.1707 -101.856 294.389 229.449 -184.11 -60.7482 GPRESSAVG: 414700 0.511161 187.245 233.996 -38.6633 -97.6044 284.851 221.468 -194.092 -59.6928 ENERGY: 414700 2787.4244 12069.7748 6323.7855 236.6914 -122053.5811 1690.7913 746.2925 0.0000 30913.4416 -67285.3795 301.0305 -67064.8774 -67077.9338 301.3479 30.5905 67.0027 458367.3667 -54.9532 -52.2620 PRESSURE: 414750 214.298 -63.4746 264.567 209.735 -253.81 -193.828 133.646 -156.84 -112.617 GPRESSURE: 414750 179.002 -13.0582 285.257 230.809 -144.306 -69.8819 116.54 -117.638 -79.6039 PRESSAVG: 414750 8.0296 -85.2205 317.893 32.1277 -4.58253 16.0589 210.745 -248.946 -14.2581 GPRESSAVG: 414750 18.7445 -85.6341 304.781 23.5976 -9.51142 14.7905 208.838 -251.802 -17.3014 ENERGY: 414750 2820.3052 11992.3313 6311.4588 254.5269 -122131.9025 1745.5335 740.7721 0.0000 31061.0968 -67205.8778 302.4683 -66992.3158 -66979.6501 301.7203 -50.7095 -14.9694 457833.4852 -3.6037 -2.6894 TCL: membrane dimensions at step 163800: {16.4862037218 -15.2853831724} TCL: Waters to push Up: 4630 4768 4834 4840 5086 5218 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9918 9987 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 21124 22450 23800 25804 25852 26512 27097 28159 28291 28861 29017 30702 30867 30921 30945 32708 32819 34717 36720 43003 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4702 4771 4966 5158 5347 5662 5716 5809 9876 9906 9939 10113 10122 10188 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15102 15357 15471 15489 15522 15615 15825 15987 16068 16077 16083 19030 19060 19147 19195 19246 19276 19357 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38677 38833 39331 39829 40126 40234 43387 43858 44842 44932 45094 45253 45319 45634 TCL: Reassign waters to push at step: 163800 PRESSURE: 414800 -170.291 -74.1289 168.412 146.382 -97.9929 -178.032 122.742 -124.987 -136.902 GPRESSURE: 414800 -265.767 -12.2811 180.667 123.93 26.1781 -177.277 124.762 91.6566 -149.475 PRESSAVG: 414800 20.6434 37.8805 205.679 291.909 0.0906093 -36.0888 114.04 48.3732 8.68936 GPRESSAVG: 414800 10.5767 42.7629 202.944 291.476 5.80465 -31.377 122.88 48.5413 8.80091 ENERGY: 414800 2833.1039 11950.8789 6385.4708 242.6775 -121933.3880 1641.6422 748.5671 0.0000 30905.3907 -67225.6569 300.9521 -67007.6689 -67011.9948 300.7458 -135.0619 -129.6880 457801.5507 9.8078 8.3941 PRESSURE: 414850 86.5387 -454.435 275.509 -182.482 4.25022 181.284 292.67 160.417 16.918 GPRESSURE: 414850 149.355 -141.989 386.542 -169.856 -30.748 115.069 249.006 270.021 78.7541 PRESSAVG: 414850 -70.387 -84.6063 186.435 183.826 -7.9147 12.5817 191.241 -47.758 -0.680303 GPRESSAVG: 414850 -73.3133 -79.7684 195.472 189.578 -11.2308 9.38447 180.147 -58.3256 3.04417 ENERGY: 414850 2760.3415 12179.7451 6330.0213 238.9866 -122118.9946 1737.5861 719.1395 0.0000 30928.6969 -67224.4775 301.1790 -67005.2126 -67011.9524 301.1877 35.9023 65.7870 457304.5697 -26.3273 -27.1666 TCL: membrane dimensions at step 163900: {16.4525384019 -15.3394557265} TCL: Waters to push Up: 4630 4768 4834 4840 5086 5218 5284 5329 5416 5422 5482 5611 5740 5827 5836 9852 9882 9918 9987 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15291 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20485 20818 21124 22450 23800 25804 25852 26512 27097 28159 28291 28861 30702 30867 30921 30945 32819 34717 36720 43003 44644 46624 46627 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5347 5662 5716 5809 9876 9906 9939 10113 10122 10188 10353 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15102 15150 15249 15288 15357 15471 15486 15489 15522 15615 15825 15987 16068 16077 16083 19030 19060 19147 19195 19246 19276 19357 19477 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 37606 37693 38086 38197 38833 39331 39829 40126 40234 43387 43858 44842 44932 45196 45253 45319 45634 TCL: Reassign waters to push at step: 163900 PRESSURE: 414900 90.9846 69.6125 406.447 -8.56731 186.352 -216.818 361.054 135.808 -506.303 GPRESSURE: 414900 103.777 47.2737 406.208 -203.172 203.179 -348.547 240.125 176.647 -515.544 PRESSAVG: 414900 49.6176 -197.705 25.3628 -126.68 19.2844 75.4799 -17.7438 227.776 -34.2459 GPRESSAVG: 414900 50.3517 -208.004 19.6667 -128.743 21.0372 71.6229 -12.4041 233.486 -38.4537 ENERGY: 414900 2820.0976 12043.1510 6336.6685 269.7862 -121916.9420 1646.9479 748.0689 0.0000 30949.0605 -67103.1615 301.3773 -66888.9735 -66880.1507 301.4205 -76.3220 -69.5289 456933.3919 11.5520 10.9784 PRESSURE: 414950 -387.017 121.627 47.4072 -36.9259 135.97 89.0689 172.724 319.75 471.044 GPRESSURE: 414950 -344.857 93.5395 156.783 -222.932 200.496 151.44 155.009 393.986 420.698 PRESSAVG: 414950 -90.2347 -122.075 17.9758 -228.843 -34.0143 -100.177 -13.7006 248.115 -15.3645 GPRESSAVG: 414950 -87.1156 -124.697 20.0759 -233.718 -31.0112 -100.791 -13.8154 248.668 -17.5425 ENERGY: 414950 2770.5107 12048.9488 6336.1090 250.7691 -122066.6990 1891.2912 730.4034 0.0000 31010.4372 -67028.2295 301.9750 -66811.7999 -66809.5062 301.9824 73.3322 92.1124 457614.0488 -46.5378 -45.2231 TCL: membrane dimensions at step 164000: {16.4275910851 -15.3187679186} TCL: Waters to push Up: 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5740 5827 5836 9852 9858 9882 9918 9987 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19711 20485 20818 21124 23452 23800 25804 25852 25921 26512 27916 28159 28291 28861 30702 30867 30921 30945 32819 34717 36720 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5347 5584 5662 5716 5809 9876 9906 9939 10113 10122 10188 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15102 15150 15249 15357 15396 15471 15486 15489 15522 15615 15825 15987 16068 16077 16083 19030 19060 19147 19195 19276 19477 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24928 24979 25456 25732 25849 26110 27346 30876 30882 32765 32807 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44866 44932 44947 45253 45319 45634 TCL: Reassign waters to push at step: 164000 WRITING COORDINATES TO DCD FILE AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 415000 294.178 35.4443 319.787 -183.738 -233.36 391.046 283.15 193.822 14.9407 GPRESSURE: 415000 297.351 17.5256 293.842 -196.045 -198.439 358.612 432.166 225.684 -3.69131 PRESSAVG: 415000 31.4484 136.599 158.358 -39.7786 17.351 103.513 218.435 126.88 -81.1728 GPRESSAVG: 415000 31.7161 135.02 144.738 -35.3971 13.0266 96.8367 212.626 132.98 -71.9155 TIMING: 415000 CPU: 4611.61, 0.0281088/step Wall: 4611.61, 0.0281088/step, 0.679297 hours remaining, 88114 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 415000 2793.0019 12235.0053 6355.3147 247.1765 -122221.9816 1879.5068 727.2619 0.0000 30997.2049 -66987.5095 301.8461 -66770.8182 -66765.2873 302.8271 25.2531 31.7401 457670.9686 -10.7911 -9.0576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 PRESSURE: 415050 230.553 126.82 216.058 129.044 32.6106 443.546 298.81 -4.1828 432.774 GPRESSURE: 415050 318.052 99.343 133.885 68.4244 85.9182 369.086 414.256 68.2748 383.993 PRESSAVG: 415050 6.08897 46.1781 223.083 -67.4576 -77.8156 296.248 250.573 -40.6539 46.0416 GPRESSAVG: 415050 14.187 49.8069 230.756 -62.3594 -77.2237 299.16 269.516 -46.9563 44.5749 ENERGY: 415050 2748.2518 11867.4781 6380.7253 258.9077 -122171.6402 1880.0616 729.2005 0.0000 31169.5891 -67137.4259 303.5248 -66921.9864 -66911.4222 302.9500 231.9790 262.6543 457442.8072 -8.5617 -6.1539 TCL: membrane dimensions at step 164100: {16.4116876573 -15.3395721683} TCL: Waters to push Up: 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20485 20818 21124 23800 25804 25852 25921 26512 27916 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 42922 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5584 5662 5716 5809 9876 9906 9939 10113 10122 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14955 15066 15102 15150 15249 15357 15471 15486 15489 15522 15615 15711 15825 15987 16032 16068 16077 16083 19030 19060 19147 19195 19276 19333 19477 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30792 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 38833 39331 39829 40126 40234 43387 43858 44842 45319 45634 TCL: Reassign waters to push at step: 164100 PRESSURE: 415100 -34.6201 -252.494 -79.3547 -256.977 -232.673 420.831 99.9369 141.025 -276.94 GPRESSURE: 415100 -51.4093 -173.593 -102.492 -306.672 -238.842 404.142 -28.362 187.932 -213.96 PRESSAVG: 415100 40.4637 -82.0931 -45.9069 -59.3898 -30.0857 425.855 124.439 66.3588 -22.9248 GPRESSAVG: 415100 35.01 -87.6269 -40.9366 -63.6886 -26.6557 416.33 117.174 70.9643 -17.2818 ENERGY: 415100 2776.0054 12117.1907 6409.6669 253.5867 -121959.8788 1656.2837 721.7600 0.0000 30980.3261 -67045.0592 301.6818 -66824.4013 -66837.2352 301.5617 -181.4109 -168.0704 458426.4899 -4.1822 -2.9759 PRESSURE: 415150 -288.634 -25.7223 387.529 -122.43 -91.5228 -124.651 216.322 -129.268 -119.342 GPRESSURE: 415150 -159.83 41.7921 438.115 -250.279 -160.302 -25.4532 -88.2843 -90.1842 -133.962 PRESSAVG: 415150 -79.1608 -23.0393 -68.3109 -73.4577 40.1211 81.7935 -57.4128 -77.2458 38.0879 GPRESSAVG: 415150 -74.426 -24.5099 -68.159 -71.4789 42.3345 76.3421 -62.4881 -82.1524 32.7016 ENERGY: 415150 2818.4659 12196.9094 6374.4055 252.9635 -122225.5257 1859.9602 712.9269 0.0000 30866.1073 -67143.7869 300.5695 -66924.1978 -66931.2673 302.0326 -166.4997 -151.3646 458208.8925 -0.3173 0.2034 TCL: membrane dimensions at step 164200: {16.3402436961 -15.3185542847} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 15240 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20485 21124 21766 23800 25804 25852 26512 28159 28291 28861 30702 30867 30921 30945 32819 34717 36720 42922 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5662 5716 5809 9876 9906 9939 10113 10122 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14955 15066 15102 15150 15249 15357 15471 15486 15489 15522 15615 15825 15987 16068 16077 16083 18982 19030 19060 19147 19195 19276 19333 19477 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 26746 27346 30792 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 38833 39331 39829 40126 40234 43387 43858 44842 44932 45253 45634 TCL: Reassign waters to push at step: 164200 PRESSURE: 415200 -636.746 110.933 -520.823 -14.8327 -166.819 -51.7597 -610.136 174.219 -237.244 GPRESSURE: 415200 -512.799 73.4292 -347.742 80.5276 -184.325 20.0569 -437.439 263.397 -221.761 PRESSAVG: 415200 13.1342 -101.334 9.68057 -215.577 -14.5627 -21.9992 -204.16 105.228 -37.023 GPRESSAVG: 415200 5.86116 -95.5835 11.5386 -211.143 -6.88066 -9.51581 -203.577 105.883 -33.1416 ENERGY: 415200 2778.4036 12165.7717 6335.6983 251.5829 -122294.2366 1848.0007 735.2568 0.0000 30993.1619 -67186.3608 301.8068 -66968.8886 -66967.6575 301.9172 -346.9363 -306.2951 458737.9312 -12.8172 -11.3870 PRESSURE: 415250 -194.004 233.816 -166.49 97.9234 -5.27423 -315.176 93.3798 -71.3346 254.352 GPRESSURE: 415250 45.2722 142.157 -125.193 172.06 -46.1229 -148.69 -81.3197 -55.8519 98.5441 PRESSAVG: 415250 9.99221 144.437 -199.065 -1.88616 32.4156 -340.975 -118.33 -25.6154 52.2735 GPRESSAVG: 415250 22.7123 142.534 -195.242 -9.08309 19.9933 -332.386 -122.795 -30.258 49.0546 ENERGY: 415250 2894.4450 12085.4947 6286.2639 258.0205 -122654.4242 2132.5844 720.4715 0.0000 31042.6755 -67234.4687 302.2889 -67019.3430 -67011.7370 301.5260 18.3578 32.5645 458761.6748 31.5605 30.5867 TCL: membrane dimensions at step 164300: {16.3944424634 -15.3445119863} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20485 21124 21766 22450 23800 25804 25852 25921 26512 27916 28159 28291 28861 30702 30867 30921 30945 32708 32819 34717 36642 36720 42922 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5584 5662 5716 5809 9876 9906 9939 10113 10122 10188 10350 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15102 15249 15288 15357 15471 15489 15522 15615 15711 15825 15987 16068 16077 16083 19030 19060 19147 19195 19276 19477 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 26746 27346 30792 30876 30882 32765 34603 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44842 44866 44947 45634 TCL: Reassign waters to push at step: 164300 PRESSURE: 415300 468.597 34.5326 64.854 252.827 70.8839 -132.701 326.619 -72.7625 -39.1727 GPRESSURE: 415300 442.767 0.0807756 17.9818 77.1373 93.3346 -42.1522 324.045 -116.028 26.2744 PRESSAVG: 415300 8.15448 126.697 -68.683 148.097 6.46935 -80.5733 235.693 78.6099 -12.6412 GPRESSAVG: 415300 5.79964 112.363 -66.4526 161.119 7.78659 -89.6929 224.191 90.441 -8.54113 ENERGY: 415300 2769.0982 11975.9632 6330.3826 264.4732 -122229.8541 1890.5408 724.7523 0.0000 31024.7708 -67249.8731 302.1146 -67030.3192 -67041.0764 301.3255 166.7694 187.4588 458601.9586 0.6609 1.6817 PRESSURE: 415350 -34.7684 -261.491 -475.686 181.392 493.561 96.4485 -156.432 -39.9275 86.6682 GPRESSURE: 415350 24.001 -200.68 -446.908 31.6487 574.677 208.661 -201.463 43.7824 39.1322 PRESSAVG: 415350 -24.6301 -215.907 -192.685 138.859 16.3181 61.2169 67.4372 14.2606 -8.39052 GPRESSAVG: 415350 -30.164 -205.979 -195.04 131.472 22.9846 61.3728 77.2652 16.0314 -12.3741 ENERGY: 415350 2740.9835 12191.3218 6349.1321 247.7227 -122236.8446 1963.8462 758.2001 0.0000 30798.8789 -67186.7594 299.9149 -66967.0592 -66976.9994 301.8390 181.8204 212.6035 458725.3577 -5.5675 -6.5178 LDB: TIME 4631.75 LOAD: AVG 2.60685 MAX 2.70128 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.69505 LDB: TIME 4631.75 LOAD: AVG 2.60685 MAX 2.65637 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.69505 TCL: membrane dimensions at step 164400: {16.3750434769 -15.3505132821} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20485 21124 23452 23800 25804 25852 25921 26512 27097 28159 28291 28861 30702 30867 30921 30945 32819 34717 36720 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4897 4948 4966 5158 5584 5662 5716 5809 9876 9906 9939 10113 10122 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15102 15249 15288 15357 15471 15489 15522 15615 15825 16068 16077 16083 18982 19030 19060 19147 19195 19276 19558 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32807 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44842 44866 45253 45634 TCL: Reassign waters to push at step: 164400 PRESSURE: 415400 111.501 -196.799 -90.4613 102.705 -224.44 330.7 55.3968 254.788 10.366 GPRESSURE: 415400 211 -100.996 -222.231 141.451 -364.442 447.96 -88.7354 240.893 117.09 PRESSAVG: 415400 57.4518 -161.87 -86.7159 237.082 -16.7574 206.835 151.163 99.3618 -39.4074 GPRESSAVG: 415400 65.0541 -155.187 -98.5176 243.526 -28.5181 216.008 150.818 93.0321 -31.4898 ENERGY: 415400 2752.3532 12070.5602 6348.6946 268.6753 -122446.4311 1930.8097 730.8897 0.0000 31113.7348 -67230.7136 302.9809 -67014.2423 -67010.4979 300.9168 -34.1909 -12.1173 458687.5111 0.4290 1.6821 PRESSURE: 415450 534.567 228.411 -59.1433 286.831 -329.311 -78.732 -178.318 21.8373 -529.905 GPRESSURE: 415450 514.22 178.647 -72.9699 227.269 -182.714 33.0052 -187.795 -113.888 -520.608 PRESSAVG: 415450 -39.3337 27.5627 -47.8528 220.83 -13.4444 -88.242 -57.1195 -98.673 11.9049 GPRESSAVG: 415450 -36.6967 17.9131 -36.0162 227.647 -7.50902 -86.9363 -63.2175 -104.287 9.07394 ENERGY: 415450 2811.4161 12085.1909 6331.8177 256.5942 -121755.8453 1564.5905 718.5075 0.0000 30739.3169 -67248.4115 299.3349 -67028.2910 -67037.3270 300.8861 -108.2163 -63.0340 459053.4720 -13.6244 -11.7106 TCL: membrane dimensions at step 164500: {16.3444184446 -15.3147047943} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 5968 9852 9858 9882 9918 9987 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15324 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20485 20818 21124 21766 23800 25804 25852 25921 26512 28159 28291 28861 30702 30867 30921 30945 32819 34717 36720 42922 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5158 5584 5662 5716 5809 9876 9906 9939 10113 10122 10188 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15102 15249 15288 15357 15396 15471 15489 15522 15615 15987 16068 16077 16083 19030 19060 19147 19195 19276 19333 19477 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44866 44932 45634 TCL: Reassign waters to push at step: 164500 PRESSURE: 415500 -178.419 291.264 292.581 141.43 -572.925 -130.118 16.7947 -135.765 181.419 GPRESSURE: 415500 -151.885 230.149 348.359 181.158 -498.385 -125.864 82.0256 -161.703 156.692 PRESSAVG: 415500 15.9749 302.597 123.752 243.143 17.5356 -252.58 -43.1729 -151.958 -35.3882 GPRESSAVG: 415500 3.73606 311.488 120.743 235.257 24.676 -263.045 -38.5151 -144.396 -29.0333 TIMING: 415500 CPU: 4625.65, 0.0280895/step Wall: 4625.65, 0.0280895/step, 0.674928 hours remaining, 87965 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 415500 2783.1966 11916.1496 6324.0629 257.4353 -121905.5783 1637.9904 732.5788 0.0000 30907.1902 -67346.9744 300.9696 -67130.0684 -67125.2013 300.4475 -189.9748 -164.5258 459585.3368 -0.6259 -0.2071 PRESSURE: 415550 100.071 200.997 62.3432 200.288 767.267 -116.568 -24.793 -178.164 -51.5164 GPRESSURE: 415550 135.836 216.703 51.3597 143.917 826.513 -196.865 -192.271 -93.4579 -85.3507 PRESSAVG: 415550 2.25641 106.089 264.286 33.8036 22.3193 -63.6845 -10.0699 -155.877 -83.147 GPRESSAVG: 415550 10.3519 102.29 262.501 49.7577 17.4197 -64.5875 -10.2791 -158.081 -86.0234 ENERGY: 415550 2804.9122 12085.9695 6299.9550 270.2433 -121954.5631 1600.0856 728.5424 0.0000 30912.7367 -67252.1183 301.0236 -67033.8366 -67037.6354 300.6027 271.9404 292.3327 458632.2120 -19.5238 -19.4173 TCL: membrane dimensions at step 164600: {16.3363356183 -15.2912842752} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20485 20545 20818 21124 21766 23800 25804 25852 25921 26512 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 42922 43003 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5158 5347 5584 5662 5716 5809 9876 9906 9939 10113 10122 10188 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15150 15249 15288 15357 15471 15486 15489 15522 15615 15987 16068 16077 16083 18982 19030 19060 19147 19195 19276 19333 19477 19558 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39829 40126 40234 43387 43858 44842 44866 44932 45094 45253 45634 TCL: Reassign waters to push at step: 164600 PRESSURE: 415600 -280.503 77.2844 -40.6875 190.373 -291.377 -309.758 137.867 -311.555 -261.262 GPRESSURE: 415600 -193.139 18.134 46.0589 -10.5385 -238.031 -297.289 251.135 -193.982 -276.256 PRESSAVG: 415600 59.9961 -42.6733 136.091 43.2962 41.8165 -61.4192 199.767 -107.317 93.9836 GPRESSAVG: 415600 61.7247 -32.7372 135.676 24.6821 42.797 -65.563 198.826 -111.64 89.2996 ENERGY: 415600 2779.2506 12143.1296 6342.1303 261.4834 -122044.1709 1511.3890 729.5624 0.0000 30972.6248 -67304.6008 301.6068 -67088.3304 -67083.9753 301.2702 -277.7139 -235.8087 458530.6144 65.2654 64.6071 PRESSURE: 415650 -201.515 -142.819 153.947 -5.19725 465.286 -285.617 390.819 -326.645 727.478 GPRESSURE: 415650 -109.017 -148.54 100.818 45.7316 462.599 -429.397 395.843 -152.87 721.33 PRESSAVG: 415650 -43.6583 -83.204 2.00176 25.9894 -19.0736 -51.8671 220.673 -34.9772 -82.8736 GPRESSAVG: 415650 -48.1863 -82.9331 7.72475 15.3758 -11.5382 -38.5804 229.115 -24.9461 -88.8563 ENERGY: 415650 2810.5721 12141.8103 6317.5698 250.1434 -122570.2540 2067.0006 731.1920 0.0000 30909.1600 -67342.8057 300.9888 -67123.6050 -67131.0372 301.6961 330.4166 358.3041 457258.6404 -48.5352 -49.5269 TCL: membrane dimensions at step 164700: {16.3020481469 -15.319346881} TCL: Waters to push Up: 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9882 9918 9987 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19432 19636 19711 20485 21124 21766 23452 23800 25804 25852 26512 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 42922 43003 43939 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5347 5584 5662 5716 5809 9876 9906 9939 10113 10188 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15102 15249 15288 15357 15471 15486 15489 15522 15615 15825 15987 16068 16077 16083 18982 19030 19060 19147 19195 19276 19333 19477 19558 19678 19717 19744 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32807 32855 34603 34726 34732 34762 34780 36588 36657 36723 37195 37693 38086 38197 38677 38833 39331 39829 40126 40234 43387 43858 44842 44932 45634 TCL: Reassign waters to push at step: 164700 PRESSURE: 415700 -70.4732 -93.1045 -289.591 231.629 53.8202 -84.8319 46.3672 -144.906 3.08446 GPRESSURE: 415700 -47.6168 -4.27383 -408.065 241.612 94.9078 -20.7 32.4479 -291.782 63.3844 PRESSAVG: 415700 -50.7461 -136.469 -130.147 117.017 -14.2369 -58.8827 185.051 -68.1372 42.5665 GPRESSAVG: 415700 -53.2765 -143.587 -139.773 118.064 -18.1643 -62.0256 171.613 -82.1689 45.4076 ENERGY: 415700 2754.5235 12025.2482 6391.2241 242.6767 -122122.5998 1788.8220 714.5535 0.0000 30982.3221 -67223.2298 301.7012 -67005.2797 -67009.8490 301.3770 -4.5228 36.8918 457830.9888 -7.4722 -8.6777 PRESSURE: 415750 -41.6583 -85.0886 208.592 80.4825 -449.808 105.791 79.2433 -0.92932 9.98481 GPRESSURE: 415750 -92.2158 -138.341 188.364 61.0298 -312.846 166.654 39.2381 66.8843 36.233 PRESSAVG: 415750 35.2309 -106.661 -241.371 109.968 110.26 -62.7906 -92.0847 -124.197 -72.4509 GPRESSAVG: 415750 33.65 -113.232 -241.439 110.946 111.121 -57.8198 -85.7495 -129.209 -63.3364 ENERGY: 415750 2794.0322 12156.4278 6313.0522 250.9460 -122459.9674 1935.1248 733.8803 0.0000 30901.4746 -67375.0295 300.9139 -67159.3851 -67155.3233 301.6041 -160.4938 -122.9430 457228.6732 24.3466 27.1449 TCL: membrane dimensions at step 164800: {16.3275484458 -15.298596155} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 21124 21766 22450 23800 25804 25852 26512 28159 28291 28861 29017 30702 30834 30867 30921 30945 32819 34717 36720 42922 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5158 5347 5662 5716 5809 9906 9939 10113 10188 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15249 15288 15357 15471 15489 15522 15615 15711 15987 16068 16077 16083 19030 19060 19147 19195 19276 19333 19558 19678 19717 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37195 37693 38086 38197 38677 38833 39331 39829 40126 40234 43387 43858 44842 44932 45319 45634 TCL: Reassign waters to push at step: 164800 PRESSURE: 415800 458.847 -61.4407 249.756 -468.377 194.999 -149.677 194.541 -412.863 -285.993 GPRESSURE: 415800 522.328 -187.296 165.924 -386.727 130.188 -240.938 155.511 -411.317 -257.874 PRESSAVG: 415800 -36.138 -146.704 360.43 -234.012 -7.93277 11.3351 185.463 -152.266 66.7503 GPRESSAVG: 415800 -35.4223 -134.993 364.207 -228.737 -7.08223 9.02884 192.584 -145.709 63.5975 ENERGY: 415800 2723.7447 12199.7432 6272.8848 239.1277 -122162.7749 1668.3382 726.0412 0.0000 30992.5065 -67340.3885 301.8004 -67121.9844 -67133.1172 301.3781 122.6176 131.5474 457483.8865 7.5598 7.0310 PRESSURE: 415850 140.025 416.765 60.6327 -169.272 -276.148 -329.083 230.369 -653.482 326.53 GPRESSURE: 415850 97.1885 288.527 141.955 -123.561 -242.481 -278.334 178.514 -721.884 368.244 PRESSAVG: 415850 13.0681 286.712 36.2893 -202.195 63.2347 8.90255 136.846 -261.088 -2.29205 GPRESSAVG: 415850 13.0242 279.599 39.0376 -204.962 64.6994 10.1089 137.333 -268.493 -5.10534 ENERGY: 415850 2773.6473 12022.5094 6306.3635 270.1665 -122296.1070 1839.5054 739.2165 0.0000 30916.2196 -67428.4790 301.0575 -67213.5361 -67210.2467 300.2448 63.4692 74.3171 457524.6187 24.6702 24.2061 TCL: membrane dimensions at step 164900: {16.2835234247 -15.2594596129} TCL: Waters to push Up: 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20485 20545 21124 21766 22450 23800 25804 25852 25921 26512 28159 28291 28861 29017 30702 30834 30867 30921 30945 32819 34717 36720 43003 44644 46624 46627 47077 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5158 5347 5662 5716 5809 9855 9906 9939 10113 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15288 15357 15471 15489 15522 15615 15987 16068 16077 16083 19030 19060 19147 19195 19276 19333 19357 19558 19678 19717 19744 19813 20764 21346 22462 22579 22978 23392 24979 25456 25732 25849 26110 27346 27514 28519 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39829 40126 40234 43387 43858 44842 44932 45319 TCL: Reassign waters to push at step: 164900 PRESSURE: 415900 138.031 -192.839 298.74 -410.255 140.141 -316.981 205.44 -451.85 294.574 GPRESSURE: 415900 146.518 -161.308 363.867 -511.643 118.079 -301.414 103.597 -440.784 366.719 PRESSAVG: 415900 -20.3825 262.26 185.348 -203.694 36.074 -81.3937 243.745 -355.582 50.9492 GPRESSAVG: 415900 -28.6717 258.375 187.765 -203.316 30.3362 -83.5546 240.945 -353.923 63.1445 ENERGY: 415900 2825.1970 12036.6112 6292.3163 265.2811 -122295.1336 1862.0788 702.7955 0.0000 30939.9064 -67370.9474 301.2882 -67153.6941 -67158.7121 301.1308 190.9152 210.4384 458181.1158 22.2136 21.6030 PRESSURE: 415950 -113.352 -261.148 231.305 48.932 414.28 -107.867 80.0117 -37.7534 -192.145 GPRESSURE: 415950 -52.7854 -257.513 233.316 141.468 504.279 -85.7883 79.1562 46.3756 -224.654 PRESSAVG: 415950 64.9289 23.4909 125.544 105.484 103.359 -96.6063 -27.8094 -59.6586 -71.0706 GPRESSAVG: 415950 73.8082 14.1662 127.154 116.674 105.352 -107.508 -28.7448 -53.2461 -79.6944 ENERGY: 415950 2841.2021 12085.4878 6362.0231 250.0133 -122205.2598 1679.4658 719.9849 0.0000 30785.9605 -67481.1221 299.7891 -67264.7140 -67265.1644 301.0663 36.2609 75.6133 457642.9915 32.4058 33.1551 TCL: membrane dimensions at step 165000: {16.2959276348 -15.2518194634} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9987 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19711 20071 20485 20545 21124 21766 22450 23800 25804 25852 26512 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5068 5158 5347 5662 5716 5809 9906 9939 10113 10122 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15288 15357 15471 15486 15489 15522 15615 15711 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19477 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39829 40126 40234 43387 43858 44866 44932 45094 45253 45319 45634 TCL: Reassign waters to push at step: 165000 PRESSURE: 416000 -196.456 -230.563 -144.051 71.728 42.1 205.4 -174.78 188.876 -233.65 GPRESSURE: 416000 -228.145 -189.069 -189.534 172.876 55.4806 166.832 -130.807 90.0979 -172.769 PRESSAVG: 416000 -72.7907 -140.194 163.882 185.613 3.26316 -45.002 56.3796 4.30531 8.40072 GPRESSAVG: 416000 -79.8231 -132.299 161.867 179.438 4.97341 -34.4099 50.8205 -10.9707 9.77829 TIMING: 416000 CPU: 4639.61, 0.0279182/step Wall: 4639.61, 0.0279182/step, 0.666935 hours remaining, 87993 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 416000 2811.3454 12064.3657 6341.2549 256.4462 -122180.5071 1765.9487 746.9288 0.0000 30776.3108 -67417.9067 299.6951 -67203.3654 -67197.7298 300.2188 -129.3351 -115.1445 457927.2246 -20.3756 -21.6905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 416000 WRITING COORDINATES TO DCD FILE AT STEP 416000 WRITING COORDINATES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 416050 -228.27 468.778 -460.668 557.251 -165.007 -370.067 -222.611 -224.963 307.093 GPRESSURE: 416050 -111.731 270.408 -407.317 538.261 -207.078 -324.626 -148.365 -206.35 277.99 PRESSAVG: 416050 90.4877 -14.6894 -111.332 199.053 15.6012 -69.9613 -42.086 -26.9869 78.7397 GPRESSAVG: 416050 96.7908 -12.6539 -109.937 198.033 5.97329 -70.4283 -30.3351 -28.2986 76.8158 ENERGY: 416050 2760.8901 11927.1002 6441.2843 276.6210 -122077.5643 1760.1364 703.9450 0.0000 30796.7308 -67410.8566 299.8940 -67197.3742 -67189.2254 300.3702 -28.7280 -13.6066 458235.7379 61.6095 59.8599 TCL: membrane dimensions at step 165100: {16.2821872371 -15.2580187558} TCL: Waters to push Up: 4630 4768 4834 4840 5086 5218 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9987 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15345 15633 15804 15828 15870 15990 16029 16215 16221 16227 18952 19126 19132 19189 19300 19390 19570 19636 19711 20071 20485 20545 21124 21766 22450 23800 25804 25852 26512 27220 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5347 5662 5716 5809 9906 9939 10113 10122 10188 10353 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 11082 14913 14955 15066 15150 15288 15357 15471 15489 15522 15615 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19477 19558 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38833 39331 39829 40126 40234 43858 44842 44866 44932 44947 45319 45634 TCL: Reassign waters to push at step: 165100 PRESSURE: 416100 -104.847 216.289 -243.515 -59.7648 -89.8521 -150.206 -1.09637 74.8902 461.799 GPRESSURE: 416100 -90.7824 237.672 -300.922 -35.0649 19.6413 -85.4616 -51.6826 13.9935 419.759 PRESSAVG: 416100 -77.9522 251.374 -206.774 154.096 -81.3207 -103.361 34.5424 54.2494 -53.5082 GPRESSAVG: 416100 -82.5144 249.243 -213.775 151.221 -81.11 -97.2177 30.6954 59.0659 -52.3077 ENERGY: 416100 2806.4684 11936.1594 6358.0414 248.3720 -122390.7347 1741.7247 723.5867 0.0000 30990.3173 -67586.0647 301.7791 -67367.9315 -67377.9474 300.1372 89.0332 116.2059 456802.2812 -70.9270 -71.9774 PRESSURE: 416150 -225.788 274.327 -451.051 -93.9528 318.492 -39.3833 -186.969 292.159 119.582 GPRESSURE: 416150 -108.301 239.969 -341.772 -50.2062 292.628 63.5626 -35.0301 22.4012 131.746 PRESSAVG: 416150 17.3245 226.178 -232.599 -123.655 -26.1383 -281.397 -13.2267 16.9334 -42.443 GPRESSAVG: 416150 24.004 235.72 -225.464 -117.784 -28.1664 -289.316 -9.35597 26.4182 -49.7732 ENERGY: 416150 2793.4316 11856.5748 6344.8945 260.2830 -122448.2477 1705.1884 716.9016 0.0000 31018.6935 -67752.2803 302.0554 -67537.2783 -67535.4561 300.0395 70.7620 105.3575 456013.7183 -17.0856 -17.9785 TCL: membrane dimensions at step 165200: {16.2948369683 -15.2682599047} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9927 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10719 11181 14871 14880 14925 14967 15225 15240 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19570 19636 19711 20485 21124 21766 23800 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5347 5662 5716 5809 9906 9939 10101 10113 10122 10188 10353 10383 10455 10461 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15150 15288 15357 15471 15486 15489 15522 15615 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19477 19558 19678 19744 19813 20764 21346 22108 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 38086 38197 38677 38833 39331 39829 40126 40234 43387 43858 44842 44866 44932 45319 45634 TCL: Reassign waters to push at step: 165200 PRESSURE: 416200 -122.27 253.144 -285.827 72.9553 237.702 -657.938 -202.054 -341.664 -38.2959 GPRESSURE: 416200 -64.2984 283.663 -236.107 -10.3047 267.477 -694.469 -268.205 -423.883 -64.8445 PRESSAVG: 416200 9.08848 257.523 -57.9049 -45.1783 15.7114 -293.763 177.629 14.5178 -12.9395 GPRESSAVG: 416200 7.79421 261.18 -60.7039 -48.9058 8.6515 -296.932 168.086 2.51958 -4.19097 ENERGY: 416200 2756.5221 11978.1055 6355.8951 255.0656 -122068.1529 1609.2669 728.1887 0.0000 30748.3754 -67636.7336 299.4231 -67425.6045 -67412.2247 299.5158 25.7121 46.1115 456268.2637 3.9534 4.0849 PRESSURE: 416250 -524.638 4.58644 -174.938 132.724 -24.3106 -20.6977 -311.124 -28.2147 -331.133 GPRESSURE: 416250 -413.341 145.44 -271.676 226.033 -25.8005 -22.4172 -343.445 -65.1621 -313.621 PRESSAVG: 416250 -22.8905 56.6032 -18.2215 65.9744 -55.3594 -205.37 -54.4022 -63.211 -60.2927 GPRESSAVG: 416250 -27.5478 63.2177 -31.2098 59.7487 -46.2032 -206.436 -46.7892 -60.9251 -62.2276 ENERGY: 416250 2733.2616 12133.6629 6337.6173 238.8168 -122207.1428 1537.3237 714.8509 0.0000 30938.4883 -67573.1213 301.2744 -67359.5658 -67354.6348 300.0870 -293.3606 -250.9207 456196.2083 -46.1809 -45.3262 TCL: membrane dimensions at step 165300: {16.3229117826 -15.2386246932} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9927 9987 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 21124 21766 22450 23800 25804 25852 26512 27220 27916 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5347 5662 5716 5809 9906 9939 10113 10122 10188 10383 10455 10461 10590 10596 10623 10698 10818 10821 11082 14913 14955 15066 15093 15249 15288 15357 15471 15486 15489 15522 15615 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19477 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44842 44866 44932 45196 45319 45634 TCL: Reassign waters to push at step: 165300 PRESSURE: 416300 244.399 -109.725 -35.4493 67.0501 -149.019 271.871 -147.775 -143.526 210.146 GPRESSURE: 416300 211.2 1.90811 -45.0308 232.806 -161.987 378.213 -221.792 -120.642 295.881 PRESSAVG: 416300 30.8906 -61.8368 -103.849 80.7488 60.6327 44.4962 -283.152 -162.565 31.2951 GPRESSAVG: 416300 36.2671 -71.2128 -104.004 89.3662 59.0979 62.2563 -291.195 -163.284 34.9317 ENERGY: 416300 2731.3921 11906.8902 6364.6188 251.5280 -122396.6359 1870.3782 744.6288 0.0000 30969.5517 -67557.6481 301.5769 -67342.1307 -67343.9759 300.5556 101.8422 115.0317 455552.8219 40.9395 43.4322 PRESSURE: 416350 -29.3644 -163.367 -90.3606 -39.7916 19.3304 87.5005 -125.902 -648.861 60.3021 GPRESSURE: 416350 30.2791 -233.055 18.2509 -146.433 20.2412 -38.3165 -128.686 -655.084 13.1211 PRESSAVG: 416350 57.5629 50.3321 40.9062 191.379 -21.9134 226.438 -37.5718 -435.399 -31.4702 GPRESSAVG: 416350 44.3497 54.2933 40.1102 191.854 -16.9559 214.024 -26.1604 -429.227 -32.1687 ENERGY: 416350 2834.7443 12082.5189 6346.8300 270.7749 -122242.8211 1661.0337 733.3421 0.0000 30735.5012 -67578.0760 299.2977 -67359.5673 -67370.8557 300.7730 16.7560 21.2138 456719.5654 1.3931 -1.5916 TCL: membrane dimensions at step 165400: {16.3381819933 -15.2244277866} TCL: Waters to push Up: 4630 4768 4834 4840 5086 5218 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9918 9927 9942 9987 10047 10050 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 21124 21766 23800 25804 25852 26512 27220 27916 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5347 5662 5716 5809 9906 9939 10113 10122 10188 10353 10383 10455 10461 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15102 15249 15288 15471 15486 15489 15522 15615 15618 15987 16068 16077 16083 18982 19030 19060 19147 19195 19234 19276 19333 19357 19477 19558 19678 19744 19789 19813 20764 21346 22108 22462 22579 22978 23392 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44842 44932 45196 45319 45634 TCL: Reassign waters to push at step: 165400 PRESSURE: 416400 -275.486 -16.9089 361.773 -4.64113 261.4 407.631 578.79 186.36 -370.208 GPRESSURE: 416400 -240.306 -119.211 359.857 -90.1405 348.952 579.029 493.253 156.277 -430.272 PRESSAVG: 416400 50.0804 -113.577 23.684 -76.8002 -6.60842 207.828 180.515 -315.303 -64.4893 GPRESSAVG: 416400 56.6184 -114.391 26.2958 -77.2791 -5.76523 213 171.961 -323.6 -69.179 ENERGY: 416400 2742.2795 12040.4816 6341.4029 250.0588 -122196.3515 1764.3003 725.6601 0.0000 30774.5122 -67557.6560 299.6776 -67340.5130 -67346.0447 300.8567 -128.0982 -107.2086 457248.4716 -7.0058 -6.1086 PRESSURE: 416450 -41.0461 -194.539 -207.847 -322.826 483.818 44.7525 -46.2339 32.9092 111.327 GPRESSURE: 416450 1.08015 66.2467 -150.422 -332.899 474.114 36.8328 -10.5387 81.3622 187.545 PRESSAVG: 416450 -2.62925 -5.32937 -54.8425 -4.81118 -19.4507 162.496 134.898 111.258 -1.21646 GPRESSAVG: 416450 0.112783 0.439098 -62.4855 -2.03212 -23.4616 169.375 138.145 113.322 -3.25 ENERGY: 416450 2759.5053 12081.4848 6364.7004 260.4491 -122483.7310 1916.0177 724.3467 0.0000 30726.5212 -67650.7058 299.2103 -67434.9621 -67436.4429 300.1951 184.6995 220.9130 456993.9729 -7.7655 -8.8663 TCL: membrane dimensions at step 165500: {16.3268246408 -15.1654608645} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5281 5284 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9918 9927 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19570 19711 20485 21124 21766 23800 25804 25852 26512 27220 27916 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5347 5662 5809 9906 9939 10113 10122 10188 10353 10383 10455 10461 10590 10623 10698 10818 10821 11082 14913 14955 15066 15093 15150 15288 15357 15471 15486 15489 15522 15615 15987 16068 16077 16083 18982 19000 19030 19060 19147 19195 19234 19276 19333 19477 19558 19678 19744 19789 19813 20764 21346 22108 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44932 45196 45319 45634 TCL: Reassign waters to push at step: 165500 PRESSURE: 416500 -169.089 443.218 -206.317 69.0377 535.48 36.0843 -218.902 104.397 336.419 GPRESSURE: 416500 -11.0229 316.316 -282.642 -46.7195 467.513 -16.9412 -163.798 134.874 297.186 PRESSAVG: 416500 -54.3833 248.634 -10.0096 -53.8337 46.3611 3.07108 1.79292 53.7771 56.9105 GPRESSAVG: 416500 -59.8647 260.314 -8.3879 -66.9711 40.1097 -4.2215 9.57702 52.4678 63.7659 TIMING: 416500 CPU: 4653.64, 0.0280683/step Wall: 4653.64, 0.0280683/step, 0.666623 hours remaining, 87855 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 416500 2749.9541 12047.0510 6350.6980 260.4891 -122377.5126 1885.9164 735.9086 0.0000 30668.5162 -67678.9791 298.6454 -67463.5810 -67465.3056 299.8503 234.2699 251.2256 457198.8290 16.2961 14.6703 PRESSURE: 416550 -213.042 128.607 67.2264 -212.139 -83.558 -302.178 -11.6883 -295.3 -371.372 GPRESSURE: 416550 -181.025 68.1806 250.817 -266.851 48.1427 -310.704 -61.3883 -220.294 -475.46 PRESSAVG: 416550 17.232 42.6783 -242.514 -291.316 -20.9901 -79.6015 -299.895 -49.9695 -45.4669 GPRESSAVG: 416550 24.9492 28.6023 -239.163 -286.428 -19.142 -72.9998 -308.815 -54.4356 -53.8721 ENERGY: 416550 2832.3917 12066.8308 6366.7013 241.8568 -122407.6603 1642.9343 715.1779 0.0000 30907.2212 -67634.5463 300.9699 -67421.8442 -67412.8468 299.8659 -222.6574 -202.7808 457275.8181 -16.4084 -16.0216 TCL: membrane dimensions at step 165600: {16.3718049147 -15.2032756546} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9927 9987 9990 10047 10050 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19189 19300 19390 19636 19711 20485 21124 21766 23452 23800 25804 25852 25921 26512 27220 27916 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4966 5158 5347 5662 5809 9906 9939 10113 10122 10188 10353 10383 10455 10461 10545 10590 10623 10698 10818 10821 11082 14913 14955 15066 15093 15150 15288 15357 15471 15489 15522 15615 15987 16068 16077 16083 19000 19030 19060 19147 19195 19234 19276 19477 19558 19678 19744 19789 19813 20764 21346 22108 22462 22579 22978 23392 24403 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 37606 38086 38197 38677 38833 39331 39829 40126 40234 43858 44932 44947 45253 45319 45634 TCL: Reassign waters to push at step: 165600 PRESSURE: 416600 128.19 -106.923 66.343 -274.96 143.796 276.684 -101.146 -17.4888 256.359 GPRESSURE: 416600 70.6558 -5.68634 105.328 -331.742 203.721 126.957 -177.211 166.769 274.45 PRESSAVG: 416600 -162.242 16.9723 101.263 -247.127 -20.1453 -114.87 -98.3022 -242.742 -54.493 GPRESSAVG: 416600 -164.852 23.0519 102.527 -244.15 -20.5598 -115.637 -104.037 -240.595 -45.6295 ENERGY: 416600 2758.7277 11984.7092 6336.3021 244.0025 -122293.6618 1759.6341 727.7877 0.0000 30744.5635 -67737.9350 299.3860 -67525.8891 -67511.8615 300.0684 176.1153 182.9422 457348.9209 -78.9601 -77.0137 PRESSURE: 416650 -235.434 9.52477 81.7509 105.796 -176.773 439.427 45.957 266.034 -973.141 GPRESSURE: 416650 -231.406 -81.7285 -0.991578 195.841 -104.769 431.48 131.731 358.259 -1002.31 PRESSAVG: 416650 -25.1989 -5.80445 126.781 -9.02727 -13.7255 339.45 -2.66248 55.3349 -54.503 GPRESSAVG: 416650 -28.0258 -11.9975 117.118 -7.43073 -7.46423 338.539 9.21478 54.517 -49.5603 ENERGY: 416650 2790.6758 11944.7940 6323.4934 246.7611 -122406.7302 1758.7214 732.7250 0.0000 30807.7017 -67801.8577 300.0008 -67587.0739 -67581.2749 299.9489 -461.7827 -446.1612 457453.0319 -31.1425 -28.3501 TCL: membrane dimensions at step 165700: {16.3802289477 -15.2366952595} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9918 9927 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10719 11181 14871 14880 14925 14967 15240 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 21124 21766 23800 25804 25852 25921 26512 27220 27916 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5158 5347 5662 5809 9906 9939 10113 10122 10188 10353 10383 10455 10461 10545 10590 10698 10818 10821 11082 14913 14955 15066 15093 15150 15249 15288 15471 15489 15522 15615 15711 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19411 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23392 24229 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44842 44932 45253 45319 45634 TCL: Reassign waters to push at step: 165700 PRESSURE: 416700 330.833 80.3882 -51.3284 282.7 -55.2569 382.648 -12.2596 383.137 601.597 GPRESSURE: 416700 423.625 82.5066 -97.5218 337.938 -47.4594 440.958 -178.251 282.134 547.478 PRESSAVG: 416700 -1.51641 -5.2603 6.74191 207.571 -4.22575 371.899 56.2219 303.834 -24.5915 GPRESSAVG: 416700 6.92022 1.41287 6.76401 209.407 -5.30443 376.393 41.0147 294.087 -30.6829 ENERGY: 416700 2753.3409 11957.4036 6349.9551 224.5344 -122756.9060 2037.9031 728.0328 0.0000 30863.2209 -67842.5152 300.5414 -67627.5415 -67624.0862 299.8626 292.3911 307.8811 457787.2534 -10.1112 -9.6890 PRESSURE: 416750 -428.818 102.793 -527.114 63.8141 -92.5638 -9.93047 -453.26 116.599 -83.0351 GPRESSURE: 416750 -476.735 144.67 -422.497 47.3384 -24.4349 -21.0179 -297.754 28.576 12.8683 PRESSAVG: 416750 -112.03 77.8962 -148.656 128.995 -125.891 345.598 -97.4857 390.657 45.5114 GPRESSAVG: 416750 -111.233 77.2897 -153.968 130.168 -134.877 343.42 -86.6741 389.228 55.7594 ENERGY: 416750 2789.4282 12048.1427 6310.3621 231.0381 -122512.5630 1911.0288 708.7863 0.0000 30737.8299 -67775.9469 299.3204 -67561.5807 -67555.4102 299.6516 -201.4723 -162.7671 458175.5071 -64.1365 -63.4503 TCL: membrane dimensions at step 165800: {16.4280594798 -15.215745282} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5737 5740 5827 5836 9852 9858 9918 9927 9987 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15264 15345 15633 15804 15828 15870 15990 16029 16215 16221 16227 19126 19189 19300 19390 19711 20071 20485 21124 21766 23800 25804 25852 26512 27097 27220 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4966 5158 5347 5662 5809 9906 9939 10113 10122 10188 10353 10383 10455 10461 10545 10590 10698 10818 10821 11082 14913 14955 15066 15093 15150 15249 15288 15471 15489 15522 15615 15987 16032 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19411 19477 19558 19678 19813 20764 21346 22462 22579 22978 23392 24229 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37195 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44842 44932 45253 45634 TCL: Reassign waters to push at step: 165800 PRESSURE: 416800 194.633 -187.719 -153.186 -234.978 -120.368 -556.235 126.86 -683.994 230.725 GPRESSURE: 416800 161.473 -53.6904 -226.339 -168.327 -81.378 -467.258 123.769 -594.967 237.478 PRESSAVG: 416800 -127.171 33.3483 -258.082 -85.4726 49.1187 -199.161 -62.9626 -219.823 -46.2458 GPRESSAVG: 416800 -121.297 32.4477 -250.736 -97.9554 62.6538 -207.073 -67.7623 -207.9 -54.6077 ENERGY: 416800 2774.0180 11973.6019 6324.8415 258.4560 -122068.4156 1753.7502 716.1059 0.0000 30683.9913 -67583.6510 298.7961 -67369.8248 -67365.4317 299.0109 101.6637 105.8577 458390.3426 -41.4328 -37.7502 PRESSURE: 416850 -83.3163 -164.454 -428.312 22.8206 688.308 78.625 -163.779 -58.4009 599.002 GPRESSURE: 416850 14.2292 -162.28 -610.244 70.8669 617.268 206.6 -205.163 -107.371 680.727 PRESSAVG: 416850 -50.2629 -150.529 -354.561 -53.3602 -24.3474 -342.221 -57.1091 -480.578 -28.4056 GPRESSAVG: 416850 -48.7221 -155.827 -363.365 -39.2632 -27.6424 -342.742 -60.9797 -493.224 -22.4824 ENERGY: 416850 2718.8189 11927.2389 6349.9889 262.8609 -122426.5694 1905.1856 727.4097 0.0000 30979.6497 -67555.4169 301.6752 -67344.0929 -67327.0315 299.6645 401.3314 437.4082 457880.8399 -34.3386 -32.9490 TCL: membrane dimensions at step 165900: {16.4644752988 -15.2014466074} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5281 5284 5416 5422 5482 5611 5737 5827 5836 9852 9858 9882 9918 9927 9987 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15264 15345 15633 15804 15828 15870 15990 16029 16215 16221 16227 18952 19126 19132 19189 19300 19390 19711 20071 20485 21124 21766 22450 23800 25804 25852 26512 27220 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5347 5662 5809 9906 9939 10113 10122 10188 10353 10383 10455 10461 10545 10590 10698 10818 10821 11082 14913 14955 15066 15093 15150 15249 15288 15471 15486 15489 15522 15615 15849 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19558 19678 19789 19813 20764 21346 22462 22579 22978 23392 24229 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37195 37693 38086 38197 38677 39331 39829 40126 40234 43858 44842 44866 44932 44947 TCL: Reassign waters to push at step: 165900 PRESSURE: 416900 -102.634 362.129 -224.573 354.283 61.2665 -219.762 -135.036 -222.09 314.522 GPRESSURE: 416900 -27.012 290.974 -59.904 225.719 144.36 -215.957 -14.939 -248.194 264.583 PRESSAVG: 416900 -27.6142 -85.5859 -194.508 16.0443 11.0898 -257.688 -40.9687 -272.467 21.0006 GPRESSAVG: 416900 -32.6876 -71.2778 -191.85 8.96944 21.8395 -242.423 -38.9199 -274.924 19.6927 ENERGY: 416900 2796.4740 12057.8538 6349.3372 252.9278 -122128.6701 1630.7234 753.1462 0.0000 30716.4177 -67571.7898 299.1119 -67353.8017 -67358.6004 300.0558 91.0514 127.3104 457768.4000 1.4921 2.9482 PRESSURE: 416950 -139.082 -41.3518 526.24 16.1537 -238.572 -300.205 253.271 -247.612 -100.598 GPRESSURE: 416950 -4.17971 -63.1032 394.653 124.043 -277.893 -223.438 296.655 -235.611 -85.5614 PRESSAVG: 416950 93.4504 140.181 96.9608 89.1294 10.7414 -180.476 15.1154 -138.416 -22.844 GPRESSAVG: 416950 99.0915 129.654 97.1792 88.0044 -2.05258 -190.891 9.50041 -138.989 -20.1642 ENERGY: 416950 2752.5583 12071.1016 6282.7387 256.1652 -122263.6164 1763.9783 713.8364 0.0000 30833.5409 -67589.6969 300.2524 -67374.8830 -67366.7636 300.7628 -159.4171 -122.5448 457758.2674 27.1159 25.6249 TCL: membrane dimensions at step 166000: {16.5027819033 -15.1896898547} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5284 5329 5416 5422 5482 5611 5737 5827 5836 9852 9858 9882 9918 9927 9987 10047 10050 10062 10110 10140 10224 10245 10275 10332 10386 10413 10479 10575 10719 11181 14871 14880 14925 14967 15240 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19711 20071 20485 21124 21766 23800 25804 25852 25921 26512 27220 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5347 5662 5809 9906 9939 10113 10122 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15150 15249 15288 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23392 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37195 37606 37693 38086 38197 38677 39331 39829 40126 40234 43858 44842 44866 44932 45634 46891 TCL: Reassign waters to push at step: 166000 PRESSURE: 417000 -226.625 -186.394 471.641 -57.1009 -21.2059 254.936 23.643 388.774 -327.94 GPRESSURE: 417000 -244.016 -169.439 436.43 68.1311 -73.5294 326.846 180.387 347.9 -205.846 PRESSAVG: 417000 -14.4029 -161.391 269.425 -23.5604 46.8833 -24.1672 -134.292 81.3135 125.44 GPRESSAVG: 417000 -20.9671 -154.069 270.081 -17.2301 50.0636 -16.0924 -136.421 86.818 129.36 TIMING: 417000 CPU: 4667.74, 0.028197/step Wall: 4667.74, 0.028197/step, 0.665762 hours remaining, 87995 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 417000 2853.1016 12074.8125 6334.5340 242.4269 -122238.0460 1716.3161 757.5511 0.0000 30760.5203 -67498.7835 299.5413 -67283.6505 -67276.2605 300.2718 -191.9235 -174.4638 458134.3891 52.6402 52.8190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 417000 WRITING COORDINATES TO DCD FILE AT STEP 417000 WRITING COORDINATES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 417050 -330.484 324.363 188.592 198.457 -857.424 207.158 196.754 72.5691 539.931 GPRESSURE: 417050 -367.719 163.003 312.805 141.121 -780.883 202.147 226.002 31.0664 522.608 PRESSAVG: 417050 61.052 -169.448 422.284 -169.239 -39.3047 74.0746 176.106 87.3646 -50.6146 GPRESSAVG: 417050 52.5869 -165.824 403.726 -175.028 -38.176 66.7331 193.047 96.5781 -48.8469 ENERGY: 417050 2710.8843 12031.2289 6373.9829 252.8008 -122222.6059 1749.7811 717.7106 0.0000 31002.3330 -67383.8844 301.8961 -67171.2499 -67155.5829 301.1088 -215.9921 -208.6649 458416.7620 -9.6224 -11.4787 TCL: membrane dimensions at step 166100: {16.5075708389 -15.1719739526} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5284 5329 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9927 9987 9990 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10719 11181 14871 14880 14925 14967 14982 15240 15264 15345 15633 15804 15870 15990 16029 16086 16215 16221 16227 18952 19126 19189 19270 19300 19390 19711 20485 21124 21766 23800 25804 25852 25921 26512 27220 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5347 5662 5809 9906 9939 10113 10122 10188 10353 10383 10455 10461 10590 10698 10818 10821 11082 14913 14955 15066 15093 15249 15288 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19558 19678 19789 19813 20764 21346 22462 22579 22978 24487 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37195 37606 37693 38086 38197 38677 39331 39829 40126 40234 43813 43858 44866 44932 45319 45634 46891 TCL: Reassign waters to push at step: 166100 PRESSURE: 417100 292.692 -178.315 -66.7658 -248.144 302.236 -40.866 80.768 -221.897 -48.8231 GPRESSURE: 417100 357.185 -285.995 53.8962 -193.768 272.341 -102.836 115.79 -105.91 -27.265 PRESSAVG: 417100 -9.6925 -105.643 324.579 -248.645 -48.384 67.454 417.465 -88.8269 -76.2091 GPRESSAVG: 417100 -6.94887 -110.333 343.338 -238.193 -49.6355 69.0599 409.191 -86.4028 -77.527 ENERGY: 417100 2770.8509 12038.5656 6335.9423 265.6953 -122401.2293 1809.2998 706.0354 0.0000 31040.5703 -67434.2697 302.2684 -67218.5224 -67215.1659 301.0660 182.0348 200.7538 457916.9451 -44.7618 -44.7038 PRESSURE: 417150 66.3482 31.7571 -77.9677 47.657 -135.989 -600.404 -128.105 -595.791 -350.297 GPRESSURE: 417150 39.1105 -103.725 58.916 -24.3293 -119.807 -650.23 -188.967 -405.156 -277.367 PRESSAVG: 417150 -54.097 8.06465 33.6601 -28.6779 -35.0786 -194.353 116.374 -357.54 -40.2268 GPRESSAVG: 417150 -43.1589 13.1188 27.8521 -38.6027 -33.6952 -195.459 113.943 -360.681 -40.7509 ENERGY: 417150 2786.1251 12024.6986 6299.2245 235.7533 -122228.0958 1837.4532 725.1497 0.0000 30953.5709 -67366.1205 301.4212 -67150.1713 -67145.4719 300.4720 -139.9792 -119.3546 458346.3743 -43.1341 -39.2017 TCL: membrane dimensions at step 166200: {16.4680321333 -15.1140258226} TCL: Waters to push Up: 4564 4630 4768 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9927 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10719 11181 14871 14880 14925 15225 15240 15267 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19711 20485 20539 21124 21766 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5347 5662 5809 9906 9939 10113 10188 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14955 15066 15093 15249 15288 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 18982 19030 19060 19147 19195 19234 19276 19357 19558 19678 19789 19813 20764 21346 22462 22579 22978 24487 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37195 37606 37693 38086 38197 39331 39829 40126 40234 43858 44932 45319 45634 46891 TCL: Reassign waters to push at step: 166200 PRESSURE: 417200 -60.2612 -126.223 175.573 188.638 -206.791 -84.4258 -27.832 261.851 -37.9448 GPRESSURE: 417200 -69.007 -118.737 149.095 145.773 -119.006 -34.7108 129.981 264.7 28.9408 PRESSAVG: 417200 45.1724 -106.067 -89.7193 74.9283 12.562 -402.066 -239.921 -138.771 52.9659 GPRESSAVG: 417200 46.1726 -105.453 -98.8181 70.567 12.4611 -399.068 -237.052 -147.018 54.6599 ENERGY: 417200 2801.3381 12033.8527 6344.7478 238.7120 -122079.7055 1765.6289 722.3600 0.0000 30714.4621 -67458.6038 299.0928 -67239.6833 -67245.2364 300.5595 -101.6658 -53.0241 457761.2555 36.9001 37.7646 PRESSURE: 417250 278.313 196.931 113.282 443.83 -44.0894 266.868 -101.166 255.478 191.408 GPRESSURE: 417250 392.527 402.255 42.3547 394.62 -50.9077 58.3517 -54.698 125.909 152.535 PRESSAVG: 417250 93.9623 -160.266 -62.3619 143.391 28.8816 -130.95 -247.859 65.9198 57.2528 GPRESSAVG: 417250 101.495 -156.183 -62.0467 143.545 28.1885 -130.467 -237.131 85.4519 52.0749 ENERGY: 417250 2748.3832 12096.6080 6338.2657 246.7318 -122264.7127 1860.7408 713.4651 0.0000 30664.0415 -67596.4766 298.6018 -67379.9529 -67378.1341 299.7804 141.8774 164.7181 456974.6046 60.0322 60.5862 TCL: membrane dimensions at step 166300: {16.446980974 -15.1400728} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5827 5836 9852 9858 9918 9987 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15264 15267 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19189 19270 19300 19390 19711 20485 21124 21766 23800 25804 25852 26512 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5347 5662 5809 9906 9939 10113 10188 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14955 15066 15093 15102 15249 15288 15471 15486 15489 15522 15615 15618 15711 15987 16032 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23392 24979 25456 25732 25849 26110 27346 28240 30876 30882 32765 32855 34732 34762 34780 36588 36657 36723 37195 37693 38086 38197 38677 39331 39829 40126 40234 43858 44866 44932 45253 45319 45634 46891 TCL: Reassign waters to push at step: 166300 PRESSURE: 417300 -367.765 -84.9406 89.5856 -35.4864 -513.968 612.234 12.1821 367.738 210.923 GPRESSURE: 417300 -403.083 -182.423 68.4567 -84.816 -438.724 549.878 -104.881 286.965 206.237 PRESSAVG: 417300 -19.311 46.9553 19.2033 173.097 87.3971 298.761 -145.491 157.917 -10.751 GPRESSAVG: 417300 -22.9893 43.7428 19.5957 168.294 83.6717 306.524 -154.765 149.081 -10.0481 ENERGY: 417300 2798.6314 12123.6178 6363.5603 268.5785 -122127.6194 1666.4614 738.1402 0.0000 30754.7420 -67413.8879 299.4851 -67196.2731 -67205.6071 300.0256 -223.6031 -211.8567 457413.1687 19.1117 16.8781 PRESSURE: 417350 533.183 84.2666 -101.839 216.621 -483.968 790.42 -119.48 743.657 -170.863 GPRESSURE: 417350 584.118 54.8304 -32.8415 462.234 -469.059 750.221 21.0222 667.709 -132.811 PRESSAVG: 417350 -32.4174 -235.035 88.6282 -121.922 6.70656 518.196 79.4827 417.412 -52.1113 GPRESSAVG: 417350 -40.2011 -240.833 78.5892 -125.803 12.7304 514.757 85.5645 410.629 -49.6103 ENERGY: 417350 2813.1403 11993.7367 6326.8256 254.5613 -122417.3257 1865.0825 741.2076 0.0000 30878.4434 -67544.3284 300.6897 -67330.7880 -67320.0441 300.3598 -40.5493 -5.9176 456873.4606 -25.9407 -25.6937 TCL: membrane dimensions at step 166400: {16.4861280351 -15.1554399511} TCL: Waters to push Up: 4564 4594 4630 4768 4834 4840 5020 5086 5281 5284 5416 5422 5482 5611 5827 5836 9852 9858 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19270 19300 19390 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28861 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4855 4966 5158 5662 5809 9906 9939 10113 10122 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14955 15066 15093 15249 15288 15357 15471 15486 15489 15522 15615 15618 15711 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24979 25456 25732 25849 26110 27346 28240 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37195 37693 38086 38197 38677 39331 39829 40126 40234 43858 44842 44866 44932 44947 45319 TCL: Reassign waters to push at step: 166400 PRESSURE: 417400 -611.766 77.9373 263.925 -26.9456 -289.514 -162.203 192.916 95.8291 37.0213 GPRESSURE: 417400 -508.791 112.446 219.166 -16.92 -306.441 -132.486 197.025 16.4453 -14.5266 PRESSAVG: 417400 -27.9085 -48.4969 86.4245 -0.327818 -83.8642 164.658 110.624 303.412 -141.655 GPRESSAVG: 417400 -9.7748 -43.0525 93.8553 6.48975 -89.94 159.846 101.979 299.502 -147.194 ENERGY: 417400 2867.5510 12054.4573 6282.5926 247.3979 -122140.2390 1522.7793 713.0890 0.0000 30970.2361 -67482.1358 301.5835 -67265.2379 -67269.7536 300.9132 -288.0864 -276.5862 457891.8474 -84.4760 -82.3030 PRESSURE: 417450 127.871 720.986 -264.386 208.601 -217.548 -507.038 -232.659 -125.95 533.112 GPRESSURE: 417450 39.0883 679.314 -211.68 84.2302 -100.466 -418.585 -278.668 -247.291 581.098 PRESSAVG: 417450 -85.3609 268.61 105.042 -50.6254 97.0937 -331.919 99.1831 35.895 123.073 GPRESSAVG: 417450 -87.2874 264.978 103.462 -55.1487 101.302 -327.795 95.1919 42.7481 124.73 ENERGY: 417450 2761.6852 12064.6456 6309.7009 255.5727 -121896.3761 1570.9290 706.6424 0.0000 30773.8104 -67453.3899 299.6708 -67240.5553 -67232.2169 300.1941 147.8117 173.2403 458160.9484 44.9352 46.2480 TCL: membrane dimensions at step 166500: {16.4880568966 -15.1246865999} TCL: Waters to push Up: 4564 4630 4768 4834 4840 5020 5086 5284 5416 5422 5482 5611 5827 5836 9852 9858 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19189 19300 19390 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5347 5662 5809 9906 9939 10113 10122 10188 10350 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14919 14955 15066 15093 15249 15288 15357 15471 15486 15489 15522 15615 15618 15711 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19477 19558 19678 19789 19813 20764 21346 22462 22579 22978 23392 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 36723 37195 37693 38086 38677 39331 39829 40126 40234 43858 44842 44866 44932 44947 45319 45634 46891 TCL: Reassign waters to push at step: 166500 PRESSURE: 417500 556.941 135.061 211.311 -90.4194 560.417 -704.416 260.687 -499.953 -142.943 GPRESSURE: 417500 665.282 53.849 218.007 -19.2351 523.732 -676.259 211.993 -519.196 -124.267 PRESSAVG: 417500 -79.7479 394.69 165.11 -59.8905 -184.903 -480.231 170.812 -190.895 -77.9489 GPRESSAVG: 417500 -83.3034 392.624 162.829 -58.0081 -180.103 -479.73 169.442 -196.466 -71.0725 TIMING: 417500 CPU: 4681.79, 0.028092/step Wall: 4681.79, 0.028092/step, 0.659382 hours remaining, 87853 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 417500 2773.4764 12052.2102 6328.9874 269.1567 -122239.6238 1857.6616 729.6351 0.0000 30843.1920 -67385.3044 300.3464 -67166.2162 -67178.3949 301.6633 324.8049 354.9158 457428.2668 -114.1999 -111.4931 PRESSURE: 417550 -25.7029 -164.411 109.643 138.547 121.077 29.5437 -8.41672 -130.376 -424.834 GPRESSURE: 417550 51.4904 -168.338 35.3 12.3317 125.255 39.5017 56.665 -157.516 -415.068 PRESSAVG: 417550 86.7486 -114.474 28.8721 -78.2038 43.7604 -66.5461 14.1409 -131.784 59.7343 GPRESSAVG: 417550 96.6114 -112.896 32.3905 -76.4846 34.6399 -67.8934 8.50586 -123.086 52.5411 ENERGY: 417550 2756.5276 12185.2088 6311.3305 239.1262 -122079.9756 1626.4436 733.4797 0.0000 30957.2950 -67270.5642 301.4575 -67055.1796 -67051.9707 301.6951 -109.8198 -79.4409 457461.3940 63.4144 61.2641 TCL: membrane dimensions at step 166600: {16.4819052613 -15.1434804892} TCL: Waters to push Up: 4564 4594 4630 4768 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9927 9942 9987 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 29017 30702 30834 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5347 5662 5809 9906 9939 10113 10122 10188 10350 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 10971 14913 14919 14955 15066 15093 15249 15288 15357 15471 15486 15489 15522 15615 15618 15711 15987 16032 16068 16077 16083 19030 19060 19147 19195 19234 19276 19411 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34732 34762 34780 36657 36723 37693 38086 38197 38677 39331 39829 40126 43858 44842 44932 44947 45196 45253 45319 45634 46891 TCL: Reassign waters to push at step: 166600 PRESSURE: 417600 13.614 -253.206 86.0412 169.685 417.551 271.85 -159.598 213.241 -338.224 GPRESSURE: 417600 -9.47151 -379.24 59.8863 103.183 492.066 311.083 -197.425 168.258 -297.502 PRESSAVG: 417600 -3.42479 -274.667 59.687 98.4435 -42.7272 121.547 -150.441 3.55819 -37.5792 GPRESSAVG: 417600 -5.76419 -275.92 60.9828 94.4079 -48.7604 124.78 -142.514 1.16237 -26.0233 ENERGY: 417600 2794.6859 12037.2868 6293.5733 262.3719 -122138.4563 1722.6262 720.0200 0.0000 30861.3165 -67446.5759 300.5229 -67228.5423 -67234.0615 300.8916 30.9803 61.6973 457121.0520 -27.9104 -26.8493 PRESSURE: 417650 -403.823 -92.7983 136.001 154.389 55.1484 -154.703 163.876 -81.5248 562.451 GPRESSURE: 417650 -342.213 -14.8194 141.084 159.357 34.5499 -100.288 344.103 -98.9956 511.674 PRESSAVG: 417650 -17.548 -217.808 -32.0195 97.0634 -22.9789 11.3655 -167.507 -11.767 112.375 GPRESSAVG: 417650 -19.2496 -208.683 -28.3493 91.2899 -10.3771 -1.75132 -170.454 -3.50057 102.211 ENERGY: 417650 2697.3685 11992.4319 6276.7463 250.0211 -122181.5834 1816.5932 719.4562 0.0000 30982.7687 -67446.1976 301.7056 -67233.2377 -67220.3562 300.5948 71.2589 68.0037 456951.4739 23.9495 24.1949 TCL: membrane dimensions at step 166700: {16.4915902484 -15.1641352775} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5827 5836 9852 9858 9918 9927 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 20539 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5347 5662 5809 9906 9939 10113 10122 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 10821 14913 14919 14955 15066 15093 15249 15288 15357 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19411 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24403 24487 24979 25456 25732 25849 26110 27346 27514 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44842 44866 44932 45196 45319 45634 46891 TCL: Reassign waters to push at step: 166700 PRESSURE: 417700 -101.548 343.955 -9.93213 279.397 9.87006 -286.382 -51.9865 -354.822 -342.24 GPRESSURE: 417700 -15.7537 344.102 -3.25518 272.213 -150.668 -161.44 10.4247 -309.164 -179.729 PRESSAVG: 417700 -53.3877 71.6799 -69.4315 114.44 104.061 -115.562 -36.6813 -73.6937 30.6793 GPRESSAVG: 417700 -47.7997 67.9475 -75.748 112.99 100.709 -98.1219 -34.3594 -84.4345 29.5034 ENERGY: 417700 2783.0979 11990.4978 6262.7783 242.0206 -122079.5232 1762.0062 685.9279 0.0000 30931.1404 -67422.0539 301.2028 -67204.1277 -67209.8800 300.9469 -144.6394 -115.3835 457533.4732 27.1175 27.4708 PRESSURE: 417750 -17.7167 149.604 438.803 141.069 32.1511 21.9375 386.09 -222.328 91.8692 GPRESSURE: 417750 -47.8051 36.5546 466.315 105.502 75.1515 -55.9857 329.925 -376.555 117.019 PRESSAVG: 417750 63.1347 306.256 351.081 197.543 -48.4909 55.7264 271.892 -122.026 133.396 GPRESSAVG: 417750 58.8694 308.87 352.75 200.349 -51.1245 54.127 268.004 -125.681 144.084 ENERGY: 417750 2808.5744 11961.1987 6314.5298 255.8883 -122109.9637 1724.5782 743.5487 0.0000 30893.3740 -67408.2717 300.8351 -67189.0300 -67199.8570 301.3294 35.4345 48.1218 457819.8208 49.3467 50.6097 TCL: membrane dimensions at step 166800: {16.4726004305 -15.1318421483} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9927 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14967 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 21124 21766 23800 25804 25852 26512 28159 28291 28861 28984 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4771 4966 5158 5347 5662 5809 9906 9939 10113 10122 10188 10350 10353 10383 10455 10461 10590 10698 10818 10821 14913 14919 14955 15066 15093 15102 15249 15288 15396 15471 15489 15522 15615 15618 15987 16032 16068 16077 16083 19000 19030 19060 19147 19195 19234 19276 19357 19477 19558 19678 19789 19813 20764 21346 22462 22579 22978 24229 24403 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34603 34732 34762 34780 36588 36657 37606 37693 38197 38677 38833 39331 39829 40126 40234 43858 44842 44932 44947 45196 45634 46891 TCL: Reassign waters to push at step: 166800 PRESSURE: 417800 -445.696 -436.142 290.218 -176.435 102.553 349.426 251.551 162.946 -112.254 GPRESSURE: 417800 -454.012 -500.894 331.586 -82.5847 280.67 210.313 307.285 181.865 -238.098 PRESSAVG: 417800 -6.34629 -116.674 159.394 34.2125 137.207 -16.0519 167.454 -253.581 102.426 GPRESSAVG: 417800 -5.73868 -122.257 159.241 46.9258 138.555 -18.3511 176.155 -255.375 99.2173 ENERGY: 417800 2790.6376 12090.8017 6268.7969 247.3173 -122073.7297 1574.6768 708.6349 0.0000 30956.7165 -67436.1479 301.4519 -67217.3894 -67225.2964 302.0740 -151.7987 -137.1466 457389.3570 77.7623 77.3447 PRESSURE: 417850 -204.964 261.075 -40.7536 433.039 -536.202 304.767 -180.239 -31.1559 -261.36 GPRESSURE: 417850 -125.892 264.983 69.6651 381.187 -590.185 311.637 -399.963 -14.805 -172.417 PRESSAVG: 417850 18.6226 -138.886 8.75757 108.014 4.24158 248.179 -111.305 -21.5516 -87.1651 GPRESSAVG: 417850 23.924 -133.768 22.8808 93.1723 0.240588 243.76 -128.062 -10.3516 -91.9834 ENERGY: 417850 2788.0774 12014.8523 6251.9797 265.9252 -121996.5386 1453.8072 720.0447 0.0000 30967.3876 -67534.4645 301.5558 -67319.7692 -67309.6163 300.6694 -334.1753 -296.1646 457845.4107 -21.4337 -22.6063 TCL: membrane dimensions at step 166900: {16.4742153292 -15.1064830696} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5281 5284 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9927 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20485 20539 20545 21124 21766 23800 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5347 5662 5809 9906 10113 10122 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 10821 14913 14919 14955 15066 15093 15249 15288 15387 15396 15471 15486 15489 15522 15615 15618 15711 15987 16032 16068 16077 16083 19030 19060 19147 19195 19276 19333 19357 19477 19558 19678 19744 19813 20764 21346 22462 22579 22978 23392 24229 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36657 37195 37606 37693 38197 38677 38833 39331 39829 40126 40234 43858 44842 44932 46891 TCL: Reassign waters to push at step: 166900 PRESSURE: 417900 -291.009 42.7537 216.633 175.029 132.054 64.8947 178.075 4.44471 -277.26 GPRESSURE: 417900 -330.838 146.839 162.748 91.3295 198.218 78.3179 189.541 21.389 -227.787 PRESSAVG: 417900 8.55415 -17.6082 -2.59745 67.9122 -8.18378 170.92 -162.044 -69.2701 -68.537 GPRESSAVG: 417900 7.88918 -9.28326 -10.802 64.6607 -5.58824 175.341 -144.688 -74.6272 -61.0494 ENERGY: 417900 2809.8640 12193.1374 6301.2349 257.6742 -122518.7898 1959.2908 712.0448 0.0000 30781.6404 -67503.9032 299.7470 -67284.5685 -67295.0934 300.7390 -145.4049 -120.1355 457589.8918 -22.7222 -19.5828 PRESSURE: 417950 251.408 -46.4679 -163.285 33.3099 112.894 -192.085 182.543 71.2363 268.245 GPRESSURE: 417950 210.826 -24.5381 -207.825 0.405681 209.467 -218.62 192.266 78.3527 268.119 PRESSAVG: 417950 -7.35875 -67.9166 -156.295 64.1514 -24.3587 -242.946 17.7767 -53.3709 -16.0173 GPRESSAVG: 417950 -9.78844 -71.6695 -154.47 63.5884 -21.2292 -245.677 13.952 -56.7339 -19.4867 ENERGY: 417950 2711.1884 12029.6117 6289.6721 273.5871 -122384.5550 1846.9528 706.1664 0.0000 31088.4665 -67438.9101 302.7348 -67221.4450 -67223.6238 301.6569 210.8487 229.4709 456979.1438 -15.9116 -16.8348 TCL: membrane dimensions at step 167000: {16.4304872344 -15.1157642131} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5281 5284 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9927 9987 9990 10047 10050 10062 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5323 5662 5716 5809 9906 9939 10113 10188 10350 10353 10383 10455 10461 10590 10596 10698 10818 10821 10971 14913 14919 14955 15066 15093 15249 15288 15387 15471 15486 15489 15522 15615 15618 15711 15987 16068 16077 16083 19030 19060 19147 19195 19276 19333 19357 19450 19477 19558 19678 19789 19813 20764 21346 22462 22579 22978 24229 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36657 37195 37693 38086 38197 38677 39331 39829 40126 40234 43858 44842 44932 44947 45196 45634 46891 TCL: Reassign waters to push at step: 167000 PRESSURE: 418000 98.2819 4.05731 -260.202 82.7973 -626.777 21.3989 -135.781 130.906 108.556 GPRESSURE: 418000 90.8969 73.3014 -264.277 143.941 -671.694 240.954 -125.302 2.53938 150.423 PRESSAVG: 418000 28.6949 33.8576 -55.3944 84.3679 34.0883 -315.834 204.885 -143.537 103.308 GPRESSAVG: 418000 27.9711 17.9214 -49.327 88.0835 27.4397 -311.173 209.468 -146.501 102.819 TIMING: 418000 CPU: 4695.87, 0.028168/step Wall: 4695.87, 0.028168/step, 0.657254 hours remaining, 88037 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 418000 2794.2904 12056.7118 6301.5087 258.3851 -122228.9078 1701.1380 694.0033 0.0000 30934.9814 -67487.8892 301.2402 -67270.0353 -67271.1902 301.7305 -139.9798 -143.4582 457547.2707 55.3638 52.7431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 418000 WRITING COORDINATES TO DCD FILE AT STEP 418000 WRITING COORDINATES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 418050 113.449 -374.626 -73.3729 -248.1 -33.2945 131.445 -123.921 -29.6313 67.5724 GPRESSURE: 418050 217.251 -268.132 9.50964 -250.749 18.6203 159.841 -157.791 -27.8743 16.1791 PRESSAVG: 418050 -9.27773 -145.34 107.834 6.36704 -52.7902 0.151592 161.556 5.13801 87.0563 GPRESSAVG: 418050 -2.89431 -124.628 107.253 5.9333 -56.0018 -8.85324 156.386 11.3721 84.9017 ENERGY: 418050 2806.9767 11992.4924 6356.2320 257.9715 -121753.7141 1290.7273 713.4781 0.0000 30938.9373 -67396.8990 301.2787 -67178.8724 -67181.4253 300.7364 49.2422 84.0169 457211.8556 8.3294 8.6685 TCL: membrane dimensions at step 167100: {16.3617793369 -15.1351837998} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5281 5284 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9927 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 36720 40735 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4855 4966 5158 5323 5662 5809 9906 9939 10113 10122 10188 10350 10383 10455 10461 10590 10596 10698 10818 10821 14913 14919 14955 15066 15093 15249 15288 15471 15486 15489 15522 15615 15618 15711 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19477 19558 19678 19789 19813 20764 21346 22462 22579 22978 24229 24979 25456 25732 25849 26110 26746 27346 30792 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 37693 38086 38197 38677 39331 39829 40126 40234 43858 44842 44932 45634 46891 TCL: Reassign waters to push at step: 167100 PRESSURE: 418100 118.101 -270.848 -184.274 -23.9252 -138.688 106.67 -89.9963 -91.629 -286.043 GPRESSURE: 418100 86.9923 -237.934 -116.434 -63.8404 -54.9991 31.4835 -112.681 -76.8248 -272.837 PRESSAVG: 418100 -89.2782 -247.712 106.854 -67.4259 39.0148 115.25 112.601 -88.6418 45.1034 GPRESSAVG: 418100 -94.2844 -253.212 106.793 -67.1977 42.1171 122.679 109.699 -89.9313 40.7732 ENERGY: 418100 2807.4600 12077.3813 6336.4204 255.8688 -122305.7558 1856.8438 709.6366 0.0000 30773.7752 -67488.3698 299.6704 -67271.7501 -67268.7546 299.7989 -102.2102 -80.2814 457733.6355 -1.7200 -3.7981 PRESSURE: 418150 -322.083 51.9399 244.142 156.796 199.949 40.5654 200.979 -194.489 118.973 GPRESSURE: 418150 -159.27 -58.4447 243.654 210.977 101.297 129.439 135.762 -280.474 133.502 PRESSAVG: 418150 -44.9959 -206.229 66.3761 -7.70606 -58.2695 114.534 81.5666 -87.0259 -19.5915 GPRESSAVG: 418150 -49.9456 -208.693 62.7671 -10.4438 -51.7425 115.839 76.2733 -86.3544 -20.1317 ENERGY: 418150 2754.8674 12073.7161 6299.2423 262.5357 -122101.2962 1641.0647 715.2110 0.0000 30954.7442 -67399.9149 301.4327 -67184.9253 -67176.8598 300.6626 -1.0537 25.1761 457863.7970 -40.9523 -40.6066 TCL: membrane dimensions at step 167200: {16.3723963151 -15.1155333207} TCL: Waters to push Up: 4564 4630 4768 4834 4840 5020 5086 5218 5281 5284 5416 5422 5482 5611 5827 5836 9852 9858 9918 9927 9942 9990 10047 10050 10062 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19189 19270 19300 19390 19711 20485 20545 21124 21766 23452 23800 25804 25921 26512 27916 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 40735 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4966 5158 5323 5347 5662 5809 9906 9939 10113 10122 10188 10350 10383 10455 10461 10590 10596 10698 10818 10821 14913 14919 14955 15066 15093 15150 15249 15288 15396 15471 15486 15489 15522 15615 15618 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19558 19678 19789 19813 20764 21346 22462 22579 22978 24487 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 37195 37606 37693 38086 38677 39331 39829 40126 40234 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 167200 PRESSURE: 418200 -22.0176 -15.3254 235.375 -70.1945 495.942 -485.098 287.15 -411.71 497.344 GPRESSURE: 418200 -7.6369 69.004 164.613 14.8549 454.325 -587.575 314.991 -341.3 587.906 PRESSAVG: 418200 -3.6108 41.7853 103.043 28.3398 -12.3994 123.01 114.381 33.3766 -2.4393 GPRESSAVG: 418200 1.86067 38.2749 92.4559 26.1359 -19.1167 129.186 113.57 29.3052 -2.13557 ENERGY: 418200 2762.9551 11960.7276 6338.3588 243.5360 -122117.0413 1744.7459 719.5801 0.0000 30995.1912 -67351.9468 301.8265 -67134.9762 -67134.2079 300.9055 323.7560 344.8648 457444.4154 -6.1498 -6.4639 PRESSURE: 418250 -28.5972 324.801 -318.959 77.0661 55.1046 -477.559 -105.751 -162.009 -189.006 GPRESSURE: 418250 -78.6529 275.135 -217.329 18.2407 154.21 -368.593 -33.7858 -124.425 -183.782 PRESSAVG: 418250 -40.2548 -91.7729 65.0708 -255.922 -47.6248 -420.493 198.12 -190.416 2.88413 GPRESSAVG: 418250 -48.168 -95.6104 61.4437 -246.918 -48.8403 -425.453 203.493 -177.699 11.0245 ENERGY: 418250 2787.2238 12063.7949 6337.2623 264.7975 -122237.2423 1706.4766 725.7773 0.0000 31018.8690 -67333.0408 302.0571 -67115.0803 -67117.5285 300.8958 -54.1662 -36.0749 457502.6449 -28.3318 -28.6613 TCL: membrane dimensions at step 167300: {16.3967209666 -15.1159495993} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9927 9942 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14967 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19270 19300 19390 19711 20071 20485 21124 21766 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5323 5347 5662 5809 9906 9939 10113 10122 10188 10350 10353 10383 10455 10461 10545 10590 10698 10818 10821 14913 14919 14949 14955 15066 15093 15150 15249 15288 15396 15471 15486 15489 15522 15615 15618 15987 16032 16068 16077 16083 19030 19060 19147 19195 19276 19333 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 37195 37693 38086 38197 38677 39331 39829 40126 40234 43858 44842 44932 44947 46891 TCL: Reassign waters to push at step: 167300 PRESSURE: 418300 -77.4278 24.7532 -7.03113 44.3295 103.581 -372.895 51.7661 -277.619 521.909 GPRESSURE: 418300 -24.7775 -9.30778 45.3038 151.365 166.162 -227.631 153.714 -266.375 494.222 PRESSAVG: 418300 -59.9459 107.51 -82.2983 -37.6785 67.7438 -305.058 126.67 -61.6377 80.5921 GPRESSAVG: 418300 -56.8952 108.25 -83.0878 -43.0448 73.1424 -301.875 130.722 -76.1723 75.1444 ENERGY: 418300 2788.8581 12017.7549 6375.0716 262.1118 -122272.9456 1771.0846 705.3970 0.0000 31059.4381 -67293.2294 302.4522 -67079.6484 -67067.8755 301.7279 182.6874 211.8687 456995.0156 29.4633 30.4639 PRESSURE: 418350 86.5074 143.7 518.141 216.417 11.7971 -68.9882 305.359 129.398 73.0647 GPRESSURE: 418350 105.586 39.815 404.755 254.002 -19.2498 -230.287 267.419 349.354 188.3 PRESSAVG: 418350 1.11177 36.5292 121.663 97.618 -59.4721 -173.896 31.7476 -50.1452 -173.989 GPRESSAVG: 418350 1.3362 38.8248 118.671 98.8478 -55.4459 -184.778 28.5284 -35.3988 -177.075 ENERGY: 418350 2702.6249 12096.6803 6381.4609 255.5057 -121949.2053 1624.8014 754.7262 0.0000 30675.1508 -67458.2552 298.7100 -67238.7213 -67249.9196 301.1562 57.1230 91.5454 457229.2510 -77.4498 -77.0614 TCL: membrane dimensions at step 167400: {16.4139211693 -15.0894747569} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5482 5611 5827 5836 9852 9858 9918 9927 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14967 14982 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19270 19300 19390 19636 19711 20071 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5662 5809 9906 9939 10113 10122 10188 10320 10350 10383 10455 10461 10545 10590 10698 10818 10821 14913 14919 14949 14955 15066 15093 15150 15249 15288 15471 15486 15489 15522 15615 15618 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19477 19558 19678 19744 19789 20764 21346 22462 22579 22978 24229 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 39331 39829 40126 40234 43858 44842 44932 44947 45319 45634 46891 TCL: Reassign waters to push at step: 167400 PRESSURE: 418400 49.4304 237.202 -73.7098 -86.4514 72.4121 -15.1373 -191.696 107.635 -293.414 GPRESSURE: 418400 79.6754 177.223 -53.4532 -104.842 101.113 -73.8779 -284.869 149.472 -289.293 PRESSAVG: 418400 49.1788 178.65 144.992 35.1442 5.22914 -145.948 -30.8683 100.801 -30.1603 GPRESSAVG: 418400 47.5459 173.497 158.517 37.2791 1.98387 -138.774 -35.3686 90.6267 -17.4647 ENERGY: 418400 2797.4443 11994.9099 6368.7423 242.1607 -122082.2427 1649.0926 714.5206 0.0000 30831.6430 -67483.7291 300.2339 -67267.2345 -67267.7073 300.4920 -57.1905 -36.1681 456678.0052 8.0826 10.6883 PRESSURE: 418450 226.779 -64.8913 -240.022 -279.132 -285.14 -45.6786 -219.555 265.141 137.336 GPRESSURE: 418450 253.486 57.2872 -218.62 -231.805 -239.103 -59.0535 -167.082 153.653 133.834 PRESSAVG: 418450 -19.8673 193.076 114.262 -85.3067 -93.0777 -165.633 78.8568 16.5705 -39.0438 GPRESSAVG: 418450 -16.898 185.832 101.914 -83.5031 -84.3639 -156.683 87.0442 17.5783 -54.8523 ENERGY: 418450 2761.7945 12020.4666 6362.5325 248.9467 -121964.5554 1571.8668 713.5286 0.0000 30767.9296 -67517.4899 299.6135 -67298.6873 -67309.4230 299.7426 26.3251 49.4057 457714.6511 -50.6630 -52.0381 TCL: membrane dimensions at step 167500: {16.4095667975 -15.0842833944} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4900 5020 5086 5218 5281 5284 5329 5416 5482 5611 5740 5827 5836 9852 9858 9918 9927 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4537 4585 4624 4651 4654 4681 4771 4777 4966 5158 5323 5662 5809 9906 9939 10113 10188 10350 10383 10455 10461 10545 10590 10698 10818 10821 14913 14949 14955 15066 15093 15150 15249 15288 15396 15471 15489 15522 15615 15618 15711 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19477 19558 19678 19744 19789 20764 21346 22462 22579 22978 24229 24403 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37195 37606 37693 38086 38197 38677 39331 39829 40126 40234 43858 44842 44932 44947 45634 46891 TCL: Reassign waters to push at step: 167500 PRESSURE: 418500 90.0746 -47.625 348.25 -73.7352 -160.704 -526.131 432.222 -258.51 4.15129 GPRESSURE: 418500 60.4368 -105.551 326.841 -102.986 -195.838 -580.781 491.124 -116.594 148.79 PRESSAVG: 418500 -78.3207 77.8881 22.4288 -65.2961 105.441 -310.308 70.4131 -17.7961 -33.2866 GPRESSAVG: 418500 -81.2905 75.696 28.5114 -69.1503 99.6975 -316.876 64.0341 -11.8417 -21.2681 TIMING: 418500 CPU: 4709.97, 0.0281947/step Wall: 4709.97, 0.0281948/step, 0.653962 hours remaining, 87852 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 418500 2792.9913 12122.1428 6306.3392 248.8129 -122550.2544 1795.6361 741.7887 0.0000 30825.2497 -67717.2938 300.1717 -67503.9904 -67493.2828 299.9509 -22.1592 4.4630 456448.5997 -2.0556 -0.9537 PRESSURE: 418550 447.585 -285.776 -4.39312 -65.1686 563.199 -177.896 36.6712 -304.376 394.909 GPRESSURE: 418550 491.994 -369.044 -25.0173 -49.297 594.487 -250.434 1.77643 -385.333 408.827 PRESSAVG: 418550 -24.9275 20.2693 -20.9854 156.847 75.518 -167.965 26.459 -123.972 60.6172 GPRESSAVG: 418550 -15.7957 19.3768 -38.3683 159.995 76.7468 -160.41 31.6903 -142.8 58.1038 ENERGY: 418550 2738.1576 12044.1292 6340.8060 256.6613 -122532.6855 1885.2140 713.1306 0.0000 30892.2399 -67662.3468 300.8240 -67440.5929 -67463.2595 299.9425 468.5645 498.4360 456309.8808 37.0692 39.6850 TCL: membrane dimensions at step 167600: {16.4215799141 -15.1702933182} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5482 5611 5827 5836 9852 9858 9918 9927 9942 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20071 20485 21124 21766 23452 23800 25804 25852 25921 26512 27916 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4426 4480 4585 4624 4651 4654 4681 4771 4966 5158 5323 5347 5662 5809 9906 9939 10113 10188 10320 10350 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14949 14955 15066 15093 15102 15150 15249 15288 15471 15489 15522 15615 15618 15987 16068 16077 16083 19030 19060 19147 19195 19276 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 39331 39829 40126 40234 43858 44842 44932 44947 45319 46891 TCL: Reassign waters to push at step: 167600 PRESSURE: 418600 135.559 -152.883 -161.15 -26.3661 70.0939 211.595 -391.065 92.9739 -185.405 GPRESSURE: 418600 129.235 -172.139 -216.385 63.8667 71.6047 136.116 -230.411 56.5572 -106.781 PRESSAVG: 418600 -5.52871 -26.0821 17.3242 144.546 26.2979 90.517 -68.4871 -73.0378 17.1117 GPRESSAVG: 418600 -11.2113 -23.5033 23.7815 127.624 29.3945 75.1272 -66.3768 -61.3531 12.1232 ENERGY: 418600 2754.8701 11992.0562 6353.0583 255.5806 -122400.8879 1812.3230 715.9559 0.0000 30711.5790 -67805.4649 299.0648 -67589.6015 -67585.3431 300.7086 6.7492 31.3531 456580.4599 12.6270 10.1021 PRESSURE: 418650 -319 -29.0549 -198.171 -89.2397 -419.468 284.306 -158.999 -47.2495 18.1626 GPRESSURE: 418650 -114.769 117.801 -6.9104 -148.595 -503.538 348.884 -243.242 -176.778 42.7878 PRESSAVG: 418650 112.097 19.3248 -14.4426 63.7351 -36.5884 125.552 -93.8314 -36.838 -62.4356 GPRESSAVG: 418650 115.103 20.8218 -5.38321 70.9137 -41.1689 131.434 -95.8745 -38.777 -54.6327 ENERGY: 418650 2773.5427 12138.5540 6321.2157 253.5695 -122719.5580 1732.0942 725.6809 0.0000 30905.3346 -67869.5663 300.9515 -67651.6381 -67657.7167 299.8886 -240.1018 -191.8400 456334.4219 4.3576 6.4339 TCL: membrane dimensions at step 167700: {16.3960690665 -15.1698175095} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5827 5836 9852 9858 9918 9942 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14967 14982 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19300 19390 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5323 5347 5662 5809 9906 9939 10113 10188 10350 10383 10461 10545 10590 10596 10698 10818 10821 11082 14913 14919 14949 14955 15066 15093 15150 15249 15288 15387 15396 15471 15489 15522 15615 15618 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19333 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 167700 PRESSURE: 418700 63.9657 1.04324 -337.259 -114.181 -121.176 117.519 55.8571 -366.439 -33.3745 GPRESSURE: 418700 170.647 222.703 -196.052 -146.271 -10.0552 275.439 -13.2584 -471.755 -101.235 PRESSAVG: 418700 -12.2846 127.114 39.691 6.17334 36.0063 328.845 274.907 -134.004 -6.7888 GPRESSAVG: 418700 -12.5816 126.699 30.9623 12.4809 46.3912 328.404 277.238 -132.101 -12.1806 ENERGY: 418700 2828.6012 12018.1230 6309.8825 268.3569 -122730.1663 1787.7719 742.5437 0.0000 30867.6332 -67907.2539 300.5844 -67692.2622 -67685.8129 300.1038 -30.1950 19.7855 456150.3789 5.6443 7.2097 PRESSURE: 418750 225.212 -184.306 56.1455 -66.4604 449.68 247.122 290.922 -69.8783 392.603 GPRESSURE: 418750 396.575 -141.557 295.725 -159.058 411.226 311.421 180.251 -155.451 293.276 PRESSAVG: 418750 39.4698 -32.8263 -107.992 30.4271 27.6423 221.347 185.812 -170.668 69.8273 GPRESSAVG: 418750 34.4008 -43.7924 -106.619 35.0871 20.3092 231.155 189.392 -177.36 68.4073 ENERGY: 418750 2656.6317 11991.8764 6320.7335 254.1514 -122638.6628 1866.3967 727.6514 0.0000 30980.4019 -67840.8199 301.6825 -67626.3124 -67620.6083 300.2724 355.8315 367.0256 456127.9593 45.6464 41.0391 TCL: membrane dimensions at step 167800: {16.4164668971 -15.194021483} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5827 5836 9852 9858 9918 9942 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14967 14982 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20485 20539 21124 21766 23452 23800 25804 25852 25921 26512 27916 28159 28291 28861 29017 30702 30867 30921 30945 32819 34717 36720 43003 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5347 5662 5809 9855 9906 9939 10113 10350 10383 10455 10461 10545 10590 10698 10818 10821 11082 14913 14919 14949 14955 15066 15093 15102 15150 15249 15288 15396 15471 15489 15522 15615 15618 15987 16068 16077 16083 19000 19030 19060 19147 19195 19234 19276 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23392 23614 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 167800 PRESSURE: 418800 603.133 191.289 -410.101 277.53 193.062 138.034 -143.961 -117.96 233.61 GPRESSURE: 418800 546.487 267.752 -465.879 273.312 215.576 57.9382 -242.362 -41.477 313.754 PRESSAVG: 418800 9.82933 -8.79473 -170.735 108.587 -68.759 131.808 51.6384 -216.281 -71.9825 GPRESSAVG: 418800 6.4633 5.4442 -173.26 92.8596 -69.9429 127.364 47.2506 -212.235 -68.5426 ENERGY: 418800 2691.2664 12088.5578 6327.7555 246.3082 -122744.8224 1937.8739 718.3804 0.0000 30894.9960 -67839.6842 300.8508 -67628.3555 -67611.1813 299.5865 343.2685 358.6056 455857.0787 -43.6374 -44.0074 PRESSURE: 418850 -65.8471 445.32 284.536 211.676 91.6304 -329.229 -151.24 -132.332 263.525 GPRESSURE: 418850 19.0635 407.531 188.367 219.605 75.3027 -276.305 -210.077 -71.6869 283.908 PRESSAVG: 418850 54.0469 213.497 88.2454 115.814 93.9041 65.7213 49.7405 59.909 123.335 GPRESSAVG: 418850 56.3434 202.086 97.2175 131.147 87.5604 63.8363 53.2163 60.6059 126.925 ENERGY: 418850 2706.0008 12011.3975 6325.9735 267.5168 -122442.5156 1952.0907 712.3984 0.0000 30536.3889 -67930.7491 297.3588 -67710.6085 -67725.3652 299.6807 96.4361 126.0914 456524.9019 90.4285 90.2762 TCL: membrane dimensions at step 167900: {16.4218082679 -15.1572888033} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9942 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14967 14982 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19189 19300 19390 19711 20485 20539 21124 21766 23452 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5662 5809 9906 9939 10113 10122 10350 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14919 14949 14955 15066 15093 15102 15150 15249 15288 15396 15471 15489 15522 15615 15618 15711 15987 16068 16077 16083 18982 19000 19030 19060 19147 19195 19234 19276 19333 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23392 24229 24403 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 36850 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44932 44947 45634 46891 TCL: Reassign waters to push at step: 167900 PRESSURE: 418900 94.851 130.696 359.69 -475.284 -47.2368 -48.5846 -110.033 224.961 -218.579 GPRESSURE: 418900 16.3021 189.004 394.161 -449.334 -1.32145 69.8073 -153.142 221.688 -94.9535 PRESSAVG: 418900 -20.411 217.049 462.067 -175.522 -59.7102 -60.0318 -64.2766 256.32 -38.8604 GPRESSAVG: 418900 -18.0105 227.679 459.069 -173.332 -56.1893 -57.2886 -63.7671 260.704 -37.1466 ENERGY: 418900 2794.7290 11935.1648 6329.8932 265.0081 -122447.1442 1894.3422 738.7432 0.0000 30791.4482 -67697.8154 299.8425 -67480.4485 -67489.3840 298.9376 -56.9883 -26.6576 456330.5398 -39.6606 -37.1155 PRESSURE: 418950 -177.183 435.488 483.297 -25.3303 103.141 153.402 29.3662 30.7369 -68.2251 GPRESSURE: 418950 -214.248 275.47 520.074 -87.5462 176.159 238.575 -180.534 -30.6959 -39.359 PRESSAVG: 418950 92.2773 372.986 321.733 -182.687 -22.8031 -139.976 -146.66 -39.8884 -28.1945 GPRESSAVG: 418950 83.545 364.357 324.793 -181.143 -15.337 -136.204 -148.445 -31.7576 -27.8855 ENERGY: 418950 2732.5189 12088.0324 6275.4800 246.6676 -122184.6367 1715.7485 692.7265 0.0000 30787.2223 -67646.2405 299.8014 -67433.4069 -67427.2009 299.0596 -47.4225 -25.8160 456976.1926 13.7599 13.4408 TCL: membrane dimensions at step 168000: {16.4245632434 -15.1361102189} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5827 5836 9852 9858 9918 9990 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14967 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5662 5809 9906 9939 10113 10188 10350 10383 10461 10545 10590 10698 10818 10821 14913 14919 14949 14955 15066 15093 15102 15249 15288 15396 15471 15489 15522 15615 15618 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19333 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23392 23614 24229 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37693 38086 38197 38677 38833 39331 39829 40126 40234 43858 44842 44932 44947 45634 46891 TCL: Reassign waters to push at step: 168000 PRESSURE: 419000 -141.592 -203.465 -65.6643 -126.436 -261.824 328.278 -53.0252 -181.487 -88.4597 GPRESSURE: 419000 -181.274 -145.641 9.51576 -32.8563 -208.083 271.266 -14.0203 -180.17 -34.8117 PRESSAVG: 419000 -67.6468 37.2811 247.675 -163.523 -1.78896 260.24 -9.18792 -82.141 6.57731 GPRESSAVG: 419000 -70.0589 47.1725 242.553 -176.007 1.81955 255.955 -10.1505 -83.2428 7.4304 TIMING: 419000 CPU: 4724.08, 0.0282188/step Wall: 4724.08, 0.0282188/step, 0.650601 hours remaining, 87992 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 419000 2782.7728 11799.0047 6347.5122 259.3004 -122017.5297 1534.9652 715.3221 0.0000 30850.3525 -67728.2999 300.4161 -67514.5025 -67509.6920 298.9704 -163.9588 -141.3895 457095.1059 -20.9528 -20.2696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 419000 WRITING COORDINATES TO DCD FILE AT STEP 419000 WRITING COORDINATES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 419050 272.823 247.227 -651.463 575.377 86.5477 -133.842 -108.346 -475.528 -620.203 GPRESSURE: 419050 285.627 227.136 -616.38 526.266 58.4758 12.2424 198.038 -424.276 -579.241 PRESSAVG: 419050 72.4031 -20.7829 -385.33 207.838 33.9826 179.621 -86.8506 -260.918 -37.9187 GPRESSAVG: 419050 72.2627 -23.7587 -392.261 221.482 22.9832 191.577 -78.9755 -252.644 -31.9136 ENERGY: 419050 2800.7497 11977.8301 6267.8988 256.3304 -122044.2207 1639.6344 748.6462 0.0000 30693.8688 -67659.2621 298.8923 -67444.8492 -67442.4304 299.5469 -86.9441 -78.3794 457380.9061 22.8224 21.1108 TCL: membrane dimensions at step 168100: {16.4203429405 -15.1515649661} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5284 5329 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9927 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14967 14982 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19189 19300 19390 19711 20485 21124 21766 23452 23800 25804 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5425 5662 5809 9906 9939 10113 10122 10188 10350 10371 10383 10455 10461 10545 10590 10698 10818 10821 14913 14919 14949 14955 15066 15093 15150 15249 15288 15387 15396 15471 15489 15522 15615 15618 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19333 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23392 23614 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34726 34732 34762 34780 36657 36723 37693 38086 38197 38677 38833 39331 39829 40126 40234 43387 43858 44842 44932 44947 45196 45634 46891 TCL: Reassign waters to push at step: 168100 PRESSURE: 419100 168.392 14.115 -109.219 180.223 133.954 239.377 192.271 323.546 -309.44 GPRESSURE: 419100 233.167 85.0164 -75.9944 111.034 171.883 56.5563 184.938 290.956 -332.812 PRESSAVG: 419100 -26.9759 2.99218 -528.58 234.868 -23.6607 149.188 -31.3008 -10.5281 -37.0246 GPRESSAVG: 419100 -30.0099 -2.74392 -527.39 238.736 -22.9226 141.505 -31.0276 -8.4399 -37.9487 ENERGY: 419100 2776.5847 12159.3071 6274.5885 232.3450 -122065.2058 1550.7087 713.9962 0.0000 30769.1788 -67588.4968 299.6257 -67371.1160 -67380.0608 300.3193 -2.3645 24.0794 456803.9080 -29.2204 -30.2938 PRESSURE: 419150 217.046 -113.935 215.346 -223.303 -112.205 -446.876 43.2019 76.8909 -448.093 GPRESSURE: 419150 164.92 -11.2014 194.211 -154.629 -28.3355 -441.148 101.74 40.3997 -437.635 PRESSAVG: 419150 21.314 -60.8188 53.3362 -53.3662 11.548 -57.8394 103.837 286.755 4.02968 GPRESSAVG: 419150 22.9738 -49.0816 64.5097 -59.2236 8.36354 -61.7255 92.2009 270.68 1.01802 ENERGY: 419150 2823.0309 12037.7103 6273.8214 242.3257 -122148.8226 1615.1184 718.0687 0.0000 30786.5163 -67652.2309 299.7945 -67433.7353 -67445.8922 300.2855 -114.4171 -100.3503 456812.5244 12.2972 10.7851 TCL: membrane dimensions at step 168200: {16.445922673 -15.1707773229} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9942 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 20545 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 40735 43003 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5425 5662 5809 9855 9906 9939 10113 10188 10350 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14919 14949 14955 15066 15093 15102 15150 15249 15288 15396 15471 15489 15522 15615 15618 15711 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19333 19357 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37195 37693 38086 38197 38677 38833 39331 39829 40126 40234 43387 43813 43858 44842 44932 44947 45319 45634 46891 TCL: Reassign waters to push at step: 168200 PRESSURE: 419200 -369.505 106.699 330.808 -127.588 196.87 -357.86 -48.0528 -131.663 -621.77 GPRESSURE: 419200 -301.38 132.355 415.509 -140.167 142.953 -356.68 -73.0852 48.7999 -581.309 PRESSAVG: 419200 85.0842 185.547 358.938 -30.5503 40.8084 -147.421 21.9328 262.488 39.9753 GPRESSAVG: 419200 82.7076 178.558 362.604 -28.9787 38.2374 -143.306 20.1484 262.971 41.9817 ENERGY: 419200 2789.3794 11974.9951 6266.1559 252.1390 -121965.6442 1564.0190 745.8394 0.0000 30594.5685 -67778.5480 297.9253 -67566.2900 -67555.6233 299.4604 -264.8020 -246.5786 456804.2225 55.2893 54.3089 PRESSURE: 419250 -50.9573 44.3042 -160.636 46.3575 311.629 -63.5861 -247.113 -205.656 -224.326 GPRESSURE: 419250 -13.1932 -26.5477 -137.751 92.6412 319.127 -53.8461 -208.592 -347.376 -147.195 PRESSAVG: 419250 -128.711 66.5225 103.019 -63.099 3.94804 -61.463 -132.262 -85.1151 12.6318 GPRESSAVG: 419250 -123.512 62.6498 90.008 -71.7849 -2.82855 -52.6402 -123.156 -85.6139 13.6374 ENERGY: 419250 2782.9338 11970.0516 6336.6373 253.1831 -121883.7704 1447.8967 716.6104 0.0000 30780.5745 -67595.8831 299.7366 -67380.8606 -67384.6497 299.1325 12.1153 52.9128 456049.3694 -37.3772 -37.5676 TCL: membrane dimensions at step 168300: {16.4837359515 -15.1863535678} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9942 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19189 19300 19390 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5662 5809 9855 9906 9939 10113 10188 10350 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15093 15102 15150 15249 15387 15396 15471 15489 15522 15615 15618 15711 15987 16068 16077 16083 19000 19030 19060 19147 19195 19234 19276 19357 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23614 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37195 37606 37693 38086 38197 38677 38833 39331 39829 40126 40234 43387 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 168300 PRESSURE: 419300 267.833 -49.1235 -330.464 18.6502 -132.83 67.6651 -7.12392 -206.02 -293.974 GPRESSURE: 419300 307.438 51.3147 -392.634 191.461 -52.3185 -151.545 35.2287 -261.228 -336.013 PRESSAVG: 419300 -49.6244 84.1126 -211.32 134.349 60.5206 -79.4095 -54.5703 -298.622 33.3413 GPRESSAVG: 419300 -55.6653 82.4081 -204.981 147.511 63.6665 -78.818 -72.6439 -306.991 37.2182 ENERGY: 419300 2733.8377 11938.6357 6280.4674 236.7502 -122464.5417 1777.7576 739.8958 0.0000 31063.8334 -67693.3639 302.4950 -67480.6523 -67470.2754 299.9745 -52.9901 -26.9648 456079.7798 14.7458 15.0731 PRESSURE: 419350 66.8281 194.243 61.5624 354.145 164.322 77.7087 303.611 -214.463 -61.6827 GPRESSURE: 419350 101.616 133.184 -92.3633 286.6 179.958 152.556 325.814 -50.9034 71.7595 PRESSAVG: 419350 81.9426 162.229 -202.48 301.742 -21.634 28.3641 103.892 -245.675 -22.1067 GPRESSAVG: 419350 84.5155 159.254 -208.833 306.612 -17.1093 20.0083 114.404 -237.066 -27.6793 ENERGY: 419350 2797.2185 12104.7622 6334.2403 237.1413 -122122.3983 1611.5885 731.7455 0.0000 30669.4072 -67636.2947 298.6541 -67418.9770 -67425.5423 300.1989 56.4890 117.7776 456081.2700 12.7340 13.2423 LDB: TIME 4744.31 LOAD: AVG 2.61418 MAX 2.71678 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693567 LDB: TIME 4744.31 LOAD: AVG 2.61418 MAX 2.66552 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.693567 TCL: membrane dimensions at step 168400: {16.4647510325 -15.1255570219} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9942 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19711 20485 20545 21124 21766 22450 23800 25804 25852 25921 26512 27916 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4966 5158 5662 5809 9906 9939 10113 10188 10350 10353 10383 10455 10461 10482 10545 10590 10596 10698 10818 10821 11082 14913 14949 14955 15066 15093 15102 15150 15249 15288 15387 15396 15471 15489 15522 15615 15618 15711 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19477 19558 19678 19744 19789 20764 21346 22462 22579 22978 23614 24403 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 37195 37606 37693 38086 38497 38677 39331 39829 40126 40234 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 168400 PRESSURE: 419400 286.677 127.124 277.004 103.253 -141.719 -84.6293 -36.9798 46.651 238.106 GPRESSURE: 419400 362.414 194.363 328.684 22.2805 -166.7 -2.63501 -70.2194 -60.7131 236.829 PRESSAVG: 419400 -10.1407 86.9117 138.153 144.019 -2.42065 19.257 44.301 -25.1349 -27.4591 GPRESSAVG: 419400 -11.1576 94.147 148.752 129.424 2.01069 13.6132 27.8451 -18.027 -35.0344 ENERGY: 419400 2724.4438 11908.7916 6322.8166 230.3402 -122281.6208 1728.3604 723.3216 0.0000 30971.6899 -67671.8566 301.5977 -67457.0254 -67456.0599 299.6793 127.6879 144.1808 455491.2112 -13.3402 -14.7271 PRESSURE: 419450 -43.4357 106.047 337.75 138.742 -328.178 330.565 -39.2622 349.431 -510.746 GPRESSURE: 419450 -113.893 81.7041 325.86 178.493 -206.701 398.621 -68.3397 475.337 -508.999 PRESSAVG: 419450 -30.5648 -11.3383 434.979 -22.8225 -104.724 156.153 18.4956 308.792 11.893 GPRESSAVG: 419450 -31.0269 -1.63295 425.743 -28.1645 -109.196 165.234 19.1222 298.487 15.8439 ENERGY: 419450 2723.2811 11973.1562 6351.7495 249.4525 -122008.3696 1649.4569 728.1508 0.0000 30606.0063 -67727.1161 298.0367 -67510.3341 -67516.3409 299.6185 -294.1202 -276.5312 455971.3872 -41.1319 -41.4597 TCL: membrane dimensions at step 168500: {16.460037813 -15.1182772168} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9942 9987 9990 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 20545 21124 21766 22450 23800 25804 25852 26512 27916 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4966 5158 5662 5809 9855 9906 9939 10113 10122 10188 10350 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14949 14955 15066 15093 15102 15150 15249 15288 15387 15396 15471 15489 15522 15615 15618 15711 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19333 19357 19558 19678 19744 19813 20764 21346 22462 22579 22978 23614 24229 24979 25456 25732 25849 26110 26746 27346 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 37195 37606 37693 38086 38497 38677 39331 39985 40126 40234 43858 44842 44932 44947 45319 45634 46891 TCL: Reassign waters to push at step: 168500 PRESSURE: 419500 708.587 -11.9347 -150.575 102.433 292.546 110.344 11.0462 74.772 417.101 GPRESSURE: 419500 729.865 -48.9738 -60.7871 172.726 342.015 141.131 67.7953 91.0806 439.111 PRESSAVG: 419500 -4.78615 -24.6957 240.074 81.6444 43.5557 41.5465 115.532 12.2729 -56.5383 GPRESSAVG: 419500 -4.17626 -34.9604 232.435 85.0733 46.841 42.0607 127.368 24.4465 -61.491 TIMING: 419500 CPU: 4738.23, 0.0283059/step Wall: 4738.23, 0.0283059/step, 0.648677 hours remaining, 87811 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 419500 2811.2204 12005.2516 6288.2090 249.9732 -122466.8667 1910.6589 715.0194 0.0000 30682.7187 -67803.8155 298.7837 -67585.6340 -67599.2997 298.6796 472.7447 503.6633 455259.2797 -5.9229 -6.2754 PRESSURE: 419550 -271.089 -45.7457 -89.5198 107.679 -427.299 -164.082 285.154 -170.515 563.678 GPRESSURE: 419550 -310.26 -183.153 -73.5862 223.159 -294.519 -47.7635 286.748 -86.2392 572.431 PRESSAVG: 419550 36.5297 70.2416 -176.481 153.361 14.2418 70.8571 132.251 49.6571 29.8647 GPRESSAVG: 419550 33.2167 57.6991 -162.446 165.436 15.6477 65.2891 128.807 48.3812 33.7441 ENERGY: 419550 2774.8224 11965.2086 6321.6061 233.9978 -122420.9184 1881.1385 691.6819 0.0000 30745.0705 -67807.3926 299.3909 -67593.0306 -67595.9052 299.2641 -44.9032 -10.7829 456147.6711 26.8787 27.5362 TCL: membrane dimensions at step 168600: {16.4429132413 -15.1672067876} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9927 9987 9990 10047 10062 10140 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19711 20071 20485 21124 21766 22450 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 43003 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5425 5662 9906 9939 10113 10188 10320 10350 10353 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 11082 14913 14949 14955 15066 15093 15102 15150 15249 15288 15387 15396 15471 15489 15522 15615 15618 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19333 19477 19558 19678 19744 19813 19861 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37693 38086 38497 38677 38833 39331 39829 39985 40126 40234 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 168600 PRESSURE: 419600 -576.833 -191.552 -366.377 -63.5241 53.7379 20.876 55.8185 195.338 53.9274 GPRESSURE: 419600 -538.59 -240.249 -432.134 -10.2641 7.49107 -3.94053 -53.8335 110.227 137.326 PRESSAVG: 419600 -20.0544 22.0763 -301.009 131.274 22.6334 -261.338 148.262 -197.697 -13.7487 GPRESSAVG: 419600 -12.478 29.2489 -302.784 122.789 15.8762 -259.073 141.735 -201.724 -12.7973 ENERGY: 419600 2787.8872 11980.9085 6273.4572 249.2314 -122422.0764 1906.2613 726.0933 0.0000 30720.2670 -67777.9705 299.1494 -67565.1934 -67563.5833 299.4041 -156.3892 -131.2576 456396.5099 -3.7233 -3.1330 PRESSURE: 419650 301.521 -72.6856 -381.849 -18.5952 -447.578 -339.313 -241.838 -29.3844 -451.178 GPRESSURE: 419650 178.641 -118.702 -362.352 -53.9529 -426.506 -206.768 -394.464 -78.1883 -302.84 PRESSAVG: 419650 91.3012 -146.653 -229.307 -58.5191 -14.2562 -337.487 75.4818 -56.7015 51.3421 GPRESSAVG: 419650 81.9667 -141.089 -225.091 -67.9428 -9.4718 -333.013 82.3383 -59.3691 56.4206 ENERGY: 419650 2700.6948 11947.6035 6324.3579 242.7351 -121725.4123 1610.3570 697.3707 0.0000 30551.4671 -67650.8263 297.5056 -67438.5453 -67435.4857 299.1237 -199.0784 -183.5683 456457.8315 42.7957 42.9718 TCL: membrane dimensions at step 168700: {16.4496832554 -15.2114563599} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5281 5284 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9927 9942 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19711 20071 20485 20545 21124 21766 22450 23800 25804 25852 25921 26512 27097 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 43003 44644 46624 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5425 5662 5809 9906 9939 10113 10188 10350 10371 10383 10455 10461 10545 10590 10623 10698 10818 10821 11082 14913 14949 14955 15066 15093 15102 15150 15249 15288 15357 15387 15396 15471 15489 15522 15615 15618 15987 16068 16077 16083 19030 19060 19147 19195 19276 19333 19357 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23614 24229 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38497 38677 38833 39331 39715 39829 40126 40234 43387 43858 44842 44932 45094 45319 45634 46891 TCL: Reassign waters to push at step: 168700 PRESSURE: 419700 -487.74 -49.0449 451.671 -72.3665 -10.0486 -82.9511 47.8938 221.271 422.071 GPRESSURE: 419700 -279.542 90.7913 425.438 -209.172 -67.1766 -122.342 148.895 268.876 329.125 PRESSAVG: 419700 -76.2468 181.389 1.73814 194.147 51.2545 -85.1273 -173.478 197.64 -39.5961 GPRESSAVG: 419700 -68.62 184.827 4.06891 191.17 45.5621 -89.5956 -175.388 207.405 -41.2266 ENERGY: 419700 2774.2777 11956.5759 6286.6763 272.2800 -122038.2103 1784.2354 698.6586 0.0000 30666.7824 -67598.7240 298.6285 -67384.0601 -67388.5504 298.6361 -25.2394 -5.8645 456799.1188 -21.5295 -21.4281 PRESSURE: 419750 -223.695 88.4192 248.655 -343.74 -259.554 397.43 -132.35 478.112 -3.4111 GPRESSURE: 419750 -183.669 -76.4501 174.036 -431.096 -185.779 320.163 -182.437 465.21 24.5759 PRESSAVG: 419750 -94.8864 57.8478 263.34 -180.976 -140.253 -16.773 -90.231 174.989 -92.8661 GPRESSAVG: 419750 -96.5157 46.9201 270.533 -172.277 -140.614 -6.54106 -96.08 172.573 -93.1316 ENERGY: 419750 2758.2506 11998.4685 6352.0543 267.2056 -122208.2292 1836.8736 735.6494 0.0000 30699.6508 -67560.0764 298.9486 -67346.4361 -67345.0467 299.5729 -162.2200 -114.9575 457686.1621 -109.3352 -110.0872 TCL: membrane dimensions at step 168800: {16.4126019464 -15.1778635762} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4900 5020 5086 5218 5284 5329 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9927 9942 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19711 20071 20485 20539 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 40810 43003 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4777 4855 4966 5158 5425 5662 5809 9906 9939 10113 10188 10350 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14949 14955 15066 15093 15102 15150 15249 15288 15357 15396 15471 15489 15522 15615 15618 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19357 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23614 24229 24979 25456 25732 25849 26110 27346 30876 30882 32765 32855 34603 34726 34732 34762 34780 36588 36657 36723 37693 38086 38497 38677 38833 39331 39829 40126 40234 43387 43858 44932 45319 45634 46891 TCL: Reassign waters to push at step: 168800 PRESSURE: 419800 128.35 -22.3592 116.021 -322.246 429.235 101.877 175.339 -149.937 381.368 GPRESSURE: 419800 263.153 -36.2938 129.677 -335.299 371.677 151.722 120.485 -172.379 354.591 PRESSAVG: 419800 65.9097 94.0444 154.072 -320.228 -24.6563 256.539 -31.7268 173.69 113.769 GPRESSAVG: 419800 64.7241 92.6894 146.715 -319.614 -27.3582 254.599 -24.4251 177.052 113.317 ENERGY: 419800 2802.2159 11949.2627 6312.9561 250.6102 -122357.4407 1927.5154 706.8163 0.0000 30834.1336 -67573.9304 300.2582 -67354.8138 -67370.0123 299.7165 312.9844 329.8074 456884.5605 51.6741 50.2277 PRESSURE: 419850 -197.99 140.597 -150.308 91.4987 -339.925 435.76 10.3125 -22.8627 219.029 GPRESSURE: 419850 -271.762 116.991 -39.5642 18.1001 -202.514 378.285 19.3426 159.121 208.925 PRESSAVG: 419850 -30.527 5.80519 -252.38 -170.619 -27.9923 370.721 -102.765 -43.3542 0.531854 GPRESSAVG: 419850 -34.288 10.4519 -250.125 -174.614 -27.2346 368.247 -104.17 -47.1535 -2.61267 ENERGY: 419850 2772.6447 11949.2114 6285.1014 261.3329 -121994.0907 1607.1189 721.2912 0.0000 30781.8456 -67615.5447 299.7490 -67399.2174 -67401.4287 300.4263 -106.2954 -88.4501 458025.1278 -19.3291 -21.3784 TCL: membrane dimensions at step 168900: {16.3894697757 -15.1949800955} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5284 5329 5416 5422 5482 5611 5827 5836 9852 9858 9918 9927 9942 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19189 19300 19390 19636 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 40810 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4966 5158 5662 5809 9855 9906 9909 9939 10113 10122 10188 10350 10353 10371 10383 10455 10461 10509 10545 10590 10596 10617 10698 10821 14913 14949 14955 15066 15093 15102 15150 15249 15288 15396 15471 15489 15522 15615 15618 15987 16068 16077 16083 19000 19030 19060 19147 19195 19234 19276 19333 19357 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24403 24979 25456 25732 25849 26110 26746 27346 27514 30876 30882 32765 32807 32855 34603 34732 34762 36657 36723 37606 37693 38086 38497 38677 38833 39331 39829 39985 40126 40234 43387 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 168900 PRESSURE: 419900 21.652 -330.354 126.743 -125.36 191.244 -377.423 272.293 -443.747 142.869 GPRESSURE: 419900 -81.3781 -423.016 153.326 -245.992 288.482 -347.39 247.788 -427.399 260.916 PRESSAVG: 419900 -14.0081 -97.8836 -172.619 -4.24346 -3.81913 106.004 -52.2518 -121.699 1.13318 GPRESSAVG: 419900 -12.6693 -106.846 -168.821 4.05934 0.655683 110.807 -56.0791 -120.731 -4.80215 ENERGY: 419900 2770.5285 12003.0291 6283.1793 242.2540 -122284.6276 1856.1909 728.2342 0.0000 30788.0368 -67613.1748 299.8093 -67400.2176 -67393.9407 299.7011 118.5881 156.0068 456950.8162 -5.5647 -5.6053 PRESSURE: 419950 -490.086 -153.951 74.8141 82.8051 -204.392 359.822 301.709 319.789 -605.123 GPRESSURE: 419950 -448.615 -227.924 113.398 166.362 -242.498 382.32 372.265 239.752 -537.863 PRESSAVG: 419950 35.0254 -211.046 -71.6284 26.3845 13.2737 -82.6083 83.9328 -168.841 -53.9765 GPRESSAVG: 419950 33.7506 -212.55 -64.995 30.493 5.07034 -78.6608 82.0141 -173.009 -41.5972 ENERGY: 419950 2745.5571 12101.3605 6323.6626 259.2626 -122274.3217 1673.0318 719.1814 0.0000 30902.6725 -67549.5931 300.9256 -67333.0706 -67336.9292 300.5147 -433.2006 -409.6588 457171.2371 -1.8925 -0.9254 TCL: membrane dimensions at step 169000: {16.4091875968 -15.2460732284} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5284 5329 5416 5422 5482 5611 5827 5836 9852 9858 9918 9927 9987 9990 10047 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19189 19270 19300 19390 19636 19711 20485 20545 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36720 43003 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4966 5158 5662 5809 9855 9906 9909 9939 10113 10122 10188 10350 10383 10455 10461 10545 10590 10617 10623 10698 10818 10821 11082 14913 14949 14955 15066 15093 15150 15249 15288 15396 15471 15486 15489 15522 15615 15618 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19333 19357 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24403 24979 25456 25732 25849 26110 27346 27514 30876 30882 32765 32855 34732 34762 34780 36588 36657 36723 37693 38086 38497 38677 39331 39829 39985 40126 40234 43387 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 169000 WRITING COORDINATES TO DCD FILE AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 420000 -569.101 219.161 -545.195 225.268 18.2188 41.8013 -298.305 -10.7772 -678.961 GPRESSURE: 420000 -496.094 141.032 -506.789 245.11 -55.8061 38.1401 -288.617 26.1312 -633.424 PRESSAVG: 420000 -61.4176 71.6146 -160.183 181.718 13.2005 0.0495605 68.5502 -25.6371 32.4883 GPRESSAVG: 420000 -60.779 75.9481 -166.407 164.779 16.6503 -10.946 67.9001 -22.269 28.3064 TIMING: 420000 CPU: 4752.27, 0.0280683/step Wall: 4752.27, 0.0280683/step, 0.639334 hours remaining, 88061 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420000 2819.9428 12105.8428 6319.7498 256.0351 -122446.6288 1550.2014 707.9182 0.0000 30998.6971 -67688.2415 301.8607 -67468.4378 -67485.2287 301.0276 -409.9477 -395.1083 457625.2418 -5.2429 -5.2741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 PRESSURE: 420050 608.798 158.752 -169.89 248.698 8.91522 461.357 48.3093 370.948 558.866 GPRESSURE: 420050 612.258 203.196 -280.665 169.503 78.4629 460.909 66.2558 262.191 623.786 PRESSAVG: 420050 -116.442 87.4923 -196.992 131.162 -22.1301 264.982 42.3478 227.098 -13.7418 GPRESSAVG: 420050 -118.788 83.2582 -201.929 137.038 -21.4557 269.971 39.5787 222.641 -20.7391 ENERGY: 420050 2713.6272 11992.3367 6328.1477 240.5949 -122543.5992 1929.2521 706.7080 0.0000 30939.7374 -67693.1953 301.2865 -67481.8047 -67467.7559 300.1760 392.1932 438.1689 456478.9268 -50.7712 -53.6609 TCL: membrane dimensions at step 169100: {16.3712876314 -15.2156881057} TCL: Waters to push Up: 4594 4630 4834 4840 5086 5218 5284 5329 5416 5422 5482 5611 5827 5836 9852 9858 9918 9927 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19189 19300 19390 19570 19636 19711 20485 20539 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30867 30921 30945 32819 34717 40810 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5662 5809 9855 9906 9939 10113 10188 10350 10371 10383 10455 10461 10509 10545 10590 10596 10623 10698 10818 10821 11082 14913 14949 14955 15066 15093 15150 15249 15288 15396 15471 15486 15489 15522 15615 15618 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19333 19357 19411 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24403 24979 25456 25732 25849 26110 27346 27514 28519 30876 30882 32765 32855 34732 34762 34780 36588 36657 36723 37693 38086 38497 38677 38833 39331 39829 40126 40234 43387 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 169100 PRESSURE: 420100 476.354 103.66 -31.6754 158.911 119.208 -9.12876 -82.1925 32.9268 235.793 GPRESSURE: 420100 443.489 46.4932 -9.92295 63.6438 205.291 82.5751 -183.277 85.7968 245.648 PRESSAVG: 420100 79.1286 -2.06348 -24.8081 82.0437 -28.0238 80.3845 113.296 79.9538 -63.7196 GPRESSAVG: 420100 77.222 -2.23162 -30.2306 86.353 -24.4155 75.5947 117.65 83.5783 -70.4407 ENERGY: 420100 2723.4997 12023.6566 6315.4766 240.9256 -122459.7016 1956.1542 728.6338 0.0000 30651.7660 -67819.5891 298.4823 -67607.5174 -67597.7048 299.5413 277.1182 298.1427 456823.0102 -4.2049 -5.8781 PRESSURE: 420150 164.426 225.849 227.776 75.0037 156.415 -287.905 21.9033 -11.3175 -280.844 GPRESSURE: 420150 226.095 136.824 288.779 88.6154 170.694 -350.803 90.398 -6.84507 -253.66 PRESSAVG: 420150 81.3042 135.153 344.034 108.604 60.5471 -211.374 113.296 -0.62155 -92.168 GPRESSAVG: 420150 78.3715 144.269 351.687 95.4691 57.0317 -210.493 119.029 4.13489 -89.2528 ENERGY: 420150 2832.0622 12085.7402 6313.1097 261.1171 -122357.2915 1916.3010 729.3227 0.0000 30629.8720 -67589.7666 298.2691 -67371.3545 -67388.1498 299.1718 13.3322 47.7097 457320.3678 16.5611 15.3835 TCL: membrane dimensions at step 169200: {16.3915039692 -15.1993695812} TCL: Waters to push Up: 4594 4630 4834 4840 4900 5020 5086 5218 5281 5284 5329 5416 5422 5482 5611 5827 5836 5905 5968 9852 9858 9918 9927 9987 9990 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19189 19300 19390 19636 19711 20485 20539 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5662 5809 9906 9939 10113 10188 10350 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14949 14955 15066 15093 15102 15150 15249 15288 15396 15471 15486 15489 15522 15615 15618 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19333 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24403 24487 24979 25456 25732 25849 26110 26746 27346 27514 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36723 37606 37693 37852 38086 38677 38833 39331 39829 39985 40126 40234 43387 43858 44842 44932 44947 45253 45319 45634 46891 TCL: Reassign waters to push at step: 169200 PRESSURE: 420200 145.522 158.588 224.522 94.7713 12.1608 -77.4317 -59.6903 -29.9557 -631.172 GPRESSURE: 420200 194.345 218.815 218.821 438.68 55.8122 -124.58 -176.414 -28.2704 -595.35 PRESSAVG: 420200 -104.911 82.3373 345.938 -21.4238 -24.4809 -252.824 141.346 -44.0272 -93.5939 GPRESSAVG: 420200 -105.341 80.5645 343.343 -5.14416 -17.4539 -255.772 141.981 -44.9691 -97.9429 ENERGY: 420200 2779.5648 12193.0308 6316.8183 251.4564 -122135.3486 1651.1395 732.6218 0.0000 30569.8681 -67640.8488 297.6848 -67425.3924 -67426.4520 299.4972 -157.8300 -115.0641 457469.9237 -74.3286 -73.5791 PRESSURE: 420250 -44.8586 -136.439 353.917 72.7299 234 166.291 182.667 -42.3716 -93.1735 GPRESSURE: 420250 -32.2467 -78.8025 296.149 -79.257 246.176 355.187 174.665 -147.054 -77.6591 PRESSAVG: 420250 -11.4159 70.453 357.836 127.516 -42.6323 -19.8123 123.809 -135.147 47.9454 GPRESSAVG: 420250 -14.1835 65.9808 356.362 117.128 -44.6282 -14.0266 122.679 -137.352 51.5805 ENERGY: 420250 2709.9092 12079.9889 6339.8053 250.9205 -122160.3990 1555.4570 748.4959 0.0000 30801.6958 -67674.1264 299.9423 -67458.3694 -67459.0094 299.8810 31.9892 45.4234 457357.9860 -2.0343 -2.4104 TCL: membrane dimensions at step 169300: {16.3759421105 -15.195226501} TCL: Waters to push Up: 4594 4630 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5827 5836 5905 9852 9858 9918 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5662 5809 9855 9906 9939 10113 10122 10188 10320 10350 10383 10455 10461 10482 10545 10590 10596 10698 10818 10821 11082 14913 14949 14955 15066 15102 15150 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 15987 16068 16077 16083 19030 19060 19147 19195 19276 19333 19357 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24979 25456 25732 25849 26110 26746 27346 27514 28519 30876 30882 32765 32855 34732 34762 34780 36588 36657 36723 37693 38086 38497 38677 38833 39331 39829 40126 40234 43387 43858 44842 44932 44947 45634 46891 TCL: Reassign waters to push at step: 169300 PRESSURE: 420300 -352.525 -94.9752 499.052 358.067 -427.883 228.454 362.877 235.93 -294.022 GPRESSURE: 420300 -285.677 -8.22314 243.903 449.376 -473.855 174.372 376.639 280.004 -267.872 PRESSAVG: 420300 4.09078 -83.545 179.449 284.018 45.4217 319.884 42.4994 189.511 46.1604 GPRESSAVG: 420300 3.44076 -89.5624 186.017 298.22 44.285 315.491 35.4042 180.298 52.1677 ENERGY: 420300 2780.4033 12019.1806 6282.8244 240.2740 -122067.1299 1323.0437 722.0266 0.0000 31028.9170 -67670.4602 302.1549 -67460.5408 -67436.9883 299.7226 -358.1435 -342.4682 457479.1697 31.8910 33.2978 PRESSURE: 420350 -186.6 -367.83 -157.213 -130.987 247.401 98.0179 -226.864 210.57 -355.248 GPRESSURE: 420350 -127.023 -300.622 -75.7122 -178.919 321.043 106.08 -218.654 115.984 -383.25 PRESSAVG: 420350 191.762 -257.345 -43.2029 122.351 3.07647 -24.7326 -121.63 79.3762 94.254 GPRESSAVG: 420350 185.896 -245.432 -41.3147 105.428 11.6402 -17.1187 -124.415 68.2048 88.3854 ENERGY: 420350 2849.1024 12017.7750 6314.9013 256.4976 -122357.7500 1762.5288 732.8303 0.0000 30748.7723 -67675.3423 299.4269 -67464.3558 -67446.6583 299.6183 -98.1491 -63.0768 456861.8194 96.3641 95.3071 TCL: membrane dimensions at step 169400: {16.3878890432 -15.2221076931} TCL: Waters to push Up: 4594 4630 4834 4840 4900 5020 5086 5218 5284 5329 5416 5482 5611 5827 5836 5905 9852 9858 9918 9987 9990 10047 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 40735 40810 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5662 5809 9855 9906 9939 10113 10122 10188 10320 10350 10383 10434 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14949 14955 15066 15249 15288 15396 15471 15486 15489 15522 15615 15618 15849 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19357 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24403 24979 25456 25732 25849 26110 27346 27514 28519 30876 30882 32765 32855 34732 34762 34780 36588 36657 36723 37606 37693 38086 38497 38677 38833 39331 39829 39985 40126 40234 43387 43846 44842 44932 45634 46891 TCL: Reassign waters to push at step: 169400 PRESSURE: 420400 -37.4304 143.953 362.507 -28.6875 -457.972 -494.336 82.2667 -312.132 36.4638 GPRESSURE: 420400 47.546 206.256 459.742 -52.1046 -467.699 -427.356 168.763 -323.403 43.7164 PRESSAVG: 420400 -219.227 -161.599 58.4688 -91.1424 -35.9146 -161.679 -145.338 -19.3395 39.7326 GPRESSAVG: 420400 -212.342 -169.915 60.841 -81.6037 -43.4918 -164.278 -145.026 -4.06162 42.3616 ENERGY: 420400 2683.2361 11983.3459 6307.7317 250.7829 -122241.1086 1653.1738 712.1412 0.0000 30949.5535 -67701.1435 301.3821 -67483.8040 -67491.9205 299.9734 -152.9795 -125.4790 456922.8467 -71.8029 -71.1574 PRESSURE: 420450 -142.154 322.581 168.629 202.114 103.728 -170.722 34.8401 68.5968 -576.409 GPRESSURE: 420450 -201.854 198.506 110.284 238.861 151.55 -155.304 -24.2134 -135.016 -512.669 PRESSAVG: 420450 -57.1416 151.973 127.484 -52.7885 20.5763 -226.904 -83.1779 -21.8208 -59.9347 GPRESSAVG: 420450 -60.1371 153.954 120.98 -50.6684 24.5113 -233.409 -81.062 -19.2075 -59.3007 ENERGY: 420450 2761.5654 12079.6049 6278.7361 261.0924 -122280.0910 1579.7040 727.9622 0.0000 30919.4261 -67672.0000 301.0887 -67455.5263 -67463.2393 299.7482 -204.9453 -187.6577 456327.9427 -32.1667 -31.6422 TCL: membrane dimensions at step 169500: {16.4802750362 -15.2426356523} TCL: Waters to push Up: 4594 4630 4834 4840 4900 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19636 19711 20485 20539 20545 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 29017 30702 30834 30867 30921 30945 32819 34717 36642 36720 40810 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4777 4855 4966 5158 5662 5809 9855 9906 9939 10113 10188 10320 10350 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15987 16068 16077 16083 19000 19030 19060 19147 19195 19234 19276 19333 19357 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24403 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37693 38086 38497 38677 38833 39331 39829 39985 40126 40234 43387 43858 44842 44932 45253 45634 46891 TCL: Reassign waters to push at step: 169500 PRESSURE: 420500 120.203 172.58 46.4294 186.725 59.4332 -179.466 -34.1786 -161.642 352.505 GPRESSURE: 420500 102.005 77.9374 73.989 183.767 164.464 -237.603 23.5655 -66.9186 390.244 PRESSAVG: 420500 -43.6083 185.794 221.516 108.18 -1.33042 -410.499 64.3707 -246.174 9.27301 GPRESSAVG: 420500 -34.5741 193.344 229.859 102.569 -3.80759 -399.473 62.7587 -253.901 4.84342 TIMING: 420500 CPU: 4766.26, 0.0279908/step Wall: 4766.26, 0.0279908/step, 0.63368 hours remaining, 87811 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420500 2819.4648 11950.5111 6262.7815 262.8975 -122436.4893 1866.1168 695.6030 0.0000 30910.6528 -67668.4617 301.0033 -67457.5667 -67442.7244 299.9570 177.3801 218.9043 456017.7558 -11.8886 -11.1794 PRESSURE: 420550 -380.937 -224.477 273.836 -33.9453 -368.655 160.051 247.694 -181.626 -532.142 GPRESSURE: 420550 -445.19 -150.609 218.415 -101.805 -231.117 235.203 187.525 -167.746 -543.961 PRESSAVG: 420550 113.116 -119.047 151.842 8.43752 64.0856 187.552 89.9282 -100.973 -22.8227 GPRESSAVG: 420550 106.054 -117.898 139.787 10.5463 64.1861 184.193 85.7727 -93.0474 -13.2169 ENERGY: 420550 2833.3739 11814.3739 6378.4852 242.3607 -121937.3728 1487.1671 724.1214 0.0000 30810.9979 -67646.4930 300.0329 -67428.8118 -67440.1685 300.0034 -427.2447 -406.7559 456804.7548 51.4596 52.3412 TCL: membrane dimensions at step 169600: {16.5226636545 -15.3001982452} TCL: Waters to push Up: 4594 4630 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9942 9987 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19189 19300 19390 19711 20485 20539 20545 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 36720 40735 40810 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4777 4966 5158 5425 5662 5809 9906 9909 9939 10113 10122 10188 10320 10350 10371 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 11082 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 15987 16068 16077 16083 19000 19030 19060 19147 19276 19333 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24403 24979 25456 25732 25849 26110 26746 27346 27514 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37195 37693 38086 38497 38677 38833 39331 39829 39985 40126 40234 43387 43858 44842 44932 45634 46891 TCL: Reassign waters to push at step: 169600 PRESSURE: 420600 99.9905 47.2509 311.754 173.719 295.776 176.714 273.166 167.553 135.809 GPRESSURE: 420600 347.551 -2.93358 305.243 183.772 261.19 191.861 330.029 168.679 34.9747 PRESSAVG: 420600 1.76623 44.4216 173.953 203.482 29.1106 136.081 160.434 -12.4045 39.4332 GPRESSAVG: 420600 14.7278 35.3641 183.892 203.845 26.2422 132.79 160.984 -11.7898 37.14 ENERGY: 420600 2756.7918 11901.1062 6277.5943 254.1984 -122342.8848 1875.6880 696.2709 0.0000 30834.6839 -67746.5514 300.2635 -67533.5405 -67529.9873 298.6845 177.1920 214.5719 456587.6670 23.4367 26.0367 PRESSURE: 420650 -46.9497 -106.197 233.712 -34.0141 -608.384 -121.131 146.308 -159.141 -1339.24 GPRESSURE: 420650 -266.188 -260.211 322.29 62.1888 -444.46 -101.62 76.9465 -166.514 -1154.79 PRESSAVG: 420650 13.612 -167.714 -11.1365 -43.5309 63.255 229.604 -36.0801 197.011 -21.928 GPRESSAVG: 420650 8.72532 -163.622 -8.79924 -44.932 67.4754 232.99 -39.6375 198.249 -23.5028 ENERGY: 420650 2782.0233 11842.3670 6312.8811 231.9197 -121876.4548 1408.3534 718.3547 0.0000 30942.6564 -67637.8993 301.3150 -67423.2768 -67427.0003 299.8905 -664.8576 -621.8120 458392.0352 18.3130 17.5660 TCL: membrane dimensions at step 169700: {16.5049063914 -15.2902699263} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5284 5329 5416 5422 5482 5611 5827 5836 5905 9852 9858 9918 9942 9987 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19189 19300 19390 19711 20485 20539 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 29017 30702 30834 30867 30921 30945 32819 34717 40735 40810 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5158 5323 5662 9855 9906 9939 10113 10188 10320 10350 10383 10455 10461 10509 10545 10590 10596 10698 10818 10821 11082 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 15987 16068 16077 16083 19000 19030 19060 19147 19276 19333 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24487 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37195 37693 38086 38497 38677 38833 39331 39829 40126 40234 43207 43387 43579 43858 44842 44932 44947 45319 45634 46891 TCL: Reassign waters to push at step: 169700 PRESSURE: 420700 -102.837 212.44 -16.8605 36.1602 -142.567 171.097 154.891 -143.828 383.785 GPRESSURE: 420700 -70.4038 216.683 -51.6621 -1.75283 -169.535 78.7236 270.506 -36.269 402.931 PRESSAVG: 420700 -29.1588 145.818 64.0352 71.1292 -27.2932 50.8733 110.868 -112.744 64.2748 GPRESSAVG: 420700 -36.9717 134.463 55.7236 72.8762 -32.9505 45.2518 108.176 -120.92 64.078 ENERGY: 420700 2700.8840 11946.4930 6354.7081 273.5334 -122138.7507 1788.7563 738.1466 0.0000 30819.3176 -67516.9116 300.1139 -67304.6212 -67297.2362 299.2824 46.1273 54.3307 458199.1129 2.6076 -1.9480 PRESSURE: 420750 215.064 -207.165 -143.996 -271.193 547.047 -117.348 21.8548 -481.848 -49.7057 GPRESSURE: 420750 309.656 -309.932 -104.818 -261.74 530.105 -85.0885 22.4343 -288 -1.86377 PRESSAVG: 420750 14.5152 188.465 145.371 17.594 -57.6357 63.4577 323.972 -267.723 -135.2 GPRESSAVG: 420750 11.9406 207.431 146.362 16.0321 -53.5765 60.6855 338.852 -250.134 -143.742 ENERGY: 420750 2740.5350 12120.9034 6289.8448 241.3517 -122120.7048 1847.0908 728.6523 0.0000 30701.7702 -67450.5566 298.9692 -67238.2747 -67227.2742 299.9008 237.4685 279.2990 457748.6920 -59.4402 -61.7926 TCL: membrane dimensions at step 169800: {16.5121014027 -15.3178935245} TCL: Waters to push Up: 4594 4630 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9942 9987 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19189 19300 19390 19636 19711 20485 20539 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5158 5323 5425 5662 5809 9906 9939 10113 10188 10350 10383 10455 10461 10509 10545 10590 10596 10698 10821 11082 14913 14919 14949 14955 15066 15093 15150 15249 15288 15396 15471 15486 15489 15522 15615 15618 15711 15825 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19333 19477 19558 19678 19744 19789 19813 19834 20764 21346 22462 22579 22978 24229 24403 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37195 37693 38086 38497 38677 38833 39331 39829 40126 40234 43207 43387 43858 44842 44932 44947 45253 45319 45634 46891 TCL: Reassign waters to push at step: 169800 PRESSURE: 420800 -176.243 -92.057 310.506 -51.6712 356.433 458.691 282.39 209.505 -285.436 GPRESSURE: 420800 -152.24 -121.787 222.764 -98.0039 253.863 437.918 292.29 151.761 -131.249 PRESSAVG: 420800 -12.4578 -58.5642 113.936 -45.9528 51.7978 224.961 211.261 -130.309 -103.351 GPRESSAVG: 420800 -8.08964 -74.9178 118.758 -40.9018 44.2028 225.136 208.364 -134.753 -99.1215 ENERGY: 420800 2714.2654 11898.0732 6355.5828 256.1653 -121963.9658 1820.3577 724.6967 0.0000 30648.3432 -67546.4815 298.4490 -67333.0884 -67323.6752 299.7589 -35.0819 -9.8753 458761.2348 -21.3369 -21.0028 PRESSURE: 420850 -464.57 -13.76 126.635 101.682 -62.8279 -250.869 -119.632 49.8156 500.108 GPRESSURE: 420850 -416.898 11.9441 135.255 166.876 -31.3151 -167.064 -182.588 75.9303 484.736 PRESSAVG: 420850 -21.2882 -55.561 189.672 -46.6011 -2.77586 202.615 48.5179 219.289 28.18 GPRESSAVG: 420850 -24.5349 -60.4844 183.037 -41.2338 2.64795 199.094 42.0317 208.979 23.6572 ENERGY: 420850 2693.9944 11895.4924 6343.1341 259.2954 -122264.7234 1847.0991 729.4206 0.0000 30900.8554 -67595.4318 300.9079 -67382.4005 -67375.5505 299.6465 -9.0967 12.1742 457952.9882 1.3720 0.5901 TCL: membrane dimensions at step 169900: {16.5382799039 -15.3445922804} TCL: Waters to push Up: 4456 4594 4630 4768 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9942 9987 10047 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19189 19300 19390 19711 20485 20539 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 4966 5425 5662 5809 9906 9939 10113 10188 10320 10350 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14919 14949 14955 15066 15150 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 15987 16068 16077 16083 19000 19030 19060 19147 19195 19276 19333 19357 19450 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 24229 24403 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37606 37693 37852 38086 38497 38677 38833 39331 39829 40126 40234 43207 43387 43858 44842 44932 44947 45634 TCL: Reassign waters to push at step: 169900 PRESSURE: 420900 -128.068 125.274 -379.271 349.216 11.1529 -485.925 -437.644 -83.0541 -520.165 GPRESSURE: 420900 -126.582 64.7238 -377.216 373.469 24.5594 -441.041 -512.874 21.794 -452.753 PRESSAVG: 420900 2.70453 -178.139 -164.772 29.1509 86.0664 -18.9759 -352.782 358.741 -14.0248 GPRESSAVG: 420900 1.73413 -176.519 -158.014 21.4739 82.3714 -5.29088 -344.183 363.443 -10.8006 ENERGY: 420900 2758.2099 11858.3354 6350.7219 260.0904 -122264.3352 1799.8424 754.6523 0.0000 30894.5190 -67587.9639 300.8462 -67372.3223 -67375.0427 300.2627 -212.3600 -184.9253 457392.8920 24.9154 24.4350 PRESSURE: 420950 -747.473 -104.611 59.5353 29.5736 -20.2868 182.83 273.987 407.356 -188.818 GPRESSURE: 420950 -589.243 -105.829 15.4966 161.693 -146.3 226.611 202.348 313.395 -131.611 PRESSAVG: 420950 -14.5846 -121.493 -103.908 53.3084 -1.18249 -119.892 13.052 232.959 -59.9525 GPRESSAVG: 420950 -11.4423 -110.933 -122.504 48.8265 -0.88971 -128.403 22.8838 240.636 -59.2914 ENERGY: 420950 2708.2391 12063.5381 6321.0162 252.8876 -122024.6534 1469.8081 732.8454 0.0000 31007.6057 -67468.7130 301.9474 -67248.3717 -67265.9063 300.6672 -318.8591 -289.0511 457430.9434 -25.2398 -23.8745 TCL: membrane dimensions at step 170000: {16.5410428344 -15.356687833} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9942 9987 10047 10050 10062 10110 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19189 19300 19390 19711 20485 20539 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 36642 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4771 4777 4966 5158 5662 5809 9906 9939 10113 10188 10320 10350 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 15987 16068 16077 16083 19000 19030 19060 19147 19234 19276 19357 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38497 38677 38833 39331 39829 40126 40234 43207 43387 43858 44842 44932 45094 45634 TCL: Reassign waters to push at step: 170000 WRITING COORDINATES TO DCD FILE AT STEP 421000 WRITING COORDINATES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 421000 -329.208 -126.694 -90.5986 -132.496 -2.694 586.584 142.363 316.684 -477.866 GPRESSURE: 421000 -260.66 -136.272 -12.9967 -190.901 -9.78775 490.412 84.6628 274.341 -444.119 PRESSAVG: 421000 -46.0605 -19.9046 -37.8528 24.8004 -11.4607 124.609 194.218 77.7885 100.592 GPRESSAVG: 421000 -39.5388 -22.9793 -24.3348 30.1724 -11.1145 125.248 183.699 73.8458 99.0988 TIMING: 421000 CPU: 4780.31, 0.0280899/step Wall: 4780.31, 0.0280899/step, 0.632022 hours remaining, 88066 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 421000 2804.4340 11929.3213 6344.1596 260.6018 -122068.8071 1571.8775 725.3777 0.0000 30809.7566 -67623.2786 300.0208 -67408.6086 -67401.8959 300.2013 -269.9228 -238.1890 456912.3406 14.3568 16.1485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 421000 PRESSURE: 421050 -274.776 84.18 -71.8605 82.4444 -287.606 719.877 155.907 180.894 -356.351 GPRESSURE: 421050 -262.178 66.2717 9.16571 113.758 -152.09 633.828 152.006 188.062 -384.355 PRESSAVG: 421050 30.4748 123.14 -20.5883 138.775 -75.3428 445.13 151.825 -48.9415 -61.039 GPRESSAVG: 421050 33.3224 124.388 -24.1834 135.516 -76.5281 444.864 156.598 -46.0125 -61.0341 ENERGY: 421050 2663.1556 12029.0283 6349.4386 256.5356 -121807.3887 1587.0107 728.2331 0.0000 30648.8270 -67545.1598 298.4537 -67328.3982 -67330.2717 300.0498 -306.2441 -266.2075 457745.8532 -35.3023 -34.7466 TCL: membrane dimensions at step 170100: {16.5613127418 -15.4179336712} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9942 9987 10047 10050 10062 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19189 19300 19390 19711 20485 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 36720 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4897 4966 5158 5425 5662 5809 9906 9939 10113 10188 10320 10350 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15711 15987 16068 16077 16083 19000 19030 19060 19147 19195 19234 19276 19411 19450 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 26746 27346 28519 30792 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38497 38677 38833 39331 39829 40126 40234 43387 43579 43813 43858 44842 44932 45319 45634 TCL: Reassign waters to push at step: 170100 PRESSURE: 421100 49.9502 156.196 -310.023 261.736 740.581 67.6295 -297.42 -247.085 4.16701 GPRESSURE: 421100 192.828 268.287 -259.461 231.82 603.842 81.5369 -195.545 -144.811 78.877 PRESSAVG: 421100 -151.604 -24.4351 -16.3873 47.9186 36.92 532.646 165.113 73.0843 -5.31571 GPRESSAVG: 421100 -148.322 -29.925 -11.2678 52.0258 37.7184 539.16 154.503 72.6061 -5.55897 ENERGY: 421100 2757.8563 12071.1862 6291.1276 251.4531 -122154.4595 1801.2815 742.2380 0.0000 30643.6690 -67595.6479 298.4035 -67377.1608 -67383.2433 299.4611 264.8993 291.8492 457079.7558 -39.9999 -38.7209 PRESSURE: 421150 394.563 -10.2102 279.894 -42.5678 -69.1812 -59.5616 -105.041 -25.2075 -392.566 GPRESSURE: 421150 438.308 -12.2257 324.628 -129.454 -49.5053 -78.1693 -210.121 -13.8609 -407.865 PRESSAVG: 421150 66.3683 -61.8912 164.546 -18.4554 129.873 154.857 -50.6882 39.2094 -4.16721 GPRESSAVG: 421150 73.2366 -57.9849 172.265 -27.5086 120.216 148.379 -49.229 43.0143 -2.51036 ENERGY: 421150 2797.9348 12139.5977 6305.3466 230.8555 -122199.0253 1638.8189 745.5077 0.0000 30716.4947 -67624.4693 299.1126 -67406.9828 -67413.4911 300.0963 -22.3949 -6.3542 456318.6612 64.0246 63.6473 TCL: membrane dimensions at step 170200: {16.5551491666 -15.4053950645} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5422 5482 5611 5827 5836 5905 9852 9858 9918 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15051 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 20485 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30921 30945 32819 34717 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5425 5662 5809 9906 9939 10113 10188 10350 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15711 15987 16068 16077 16083 19030 19060 19147 19234 19276 19411 19558 19678 19744 19789 19813 19834 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 26746 27346 28519 30792 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38497 38677 38833 39331 39829 40126 40234 43387 43579 43846 43858 44842 44932 44947 45634 TCL: Reassign waters to push at step: 170200 PRESSURE: 421200 14.5226 -324.398 197.109 -131.209 78.2061 -500.103 81.5616 -360.922 -347.398 GPRESSURE: 421200 -25.1347 -358.402 187.508 -96.8877 214.878 -412.649 103.08 -227.786 -332.9 PRESSAVG: 421200 -21.7019 -18.8243 272.748 35.5788 -22.0706 -152.744 -37.6431 -16.3559 -38.282 GPRESSAVG: 421200 -24.9479 -17.758 266.386 41.4122 -13.447 -144.85 -35.5929 -25.5849 -44.7224 ENERGY: 421200 2750.2309 12018.0286 6281.7046 257.6069 -122431.4142 1895.1051 711.3723 0.0000 31054.5283 -67462.8374 302.4043 -67244.2604 -67254.3011 301.5125 -84.8896 -47.7190 455840.9520 -27.3515 -27.7058 PRESSURE: 421250 -600.121 -66.003 179.739 243.037 -306.495 -358.308 274.809 -167.297 645.596 GPRESSURE: 421250 -533.178 38.6865 143.113 191.919 -198.649 -242.469 322.107 -264.459 509.776 PRESSAVG: 421250 9.63578 -68.0661 129.308 197.99 104.492 -327.408 129.855 -165.722 -9.54375 GPRESSAVG: 421250 4.08177 -64.14 135.949 204.471 102.21 -327.461 128.15 -148.164 -11.5824 ENERGY: 421250 2785.4287 11929.4362 6305.3410 261.1441 -122473.9415 2002.6137 716.8552 0.0000 31010.6410 -67462.4816 301.9770 -67249.0386 -67238.0139 301.4879 -87.0068 -74.0171 455866.4165 34.8615 31.5698 TCL: membrane dimensions at step 170300: {16.609195711 -15.4336380625} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5827 5836 5905 9852 9858 9918 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19270 19300 19390 19711 20485 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30921 30945 32819 34717 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5158 5425 5662 9906 9939 10113 10122 10188 10350 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19411 19558 19678 19744 19789 19813 19834 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 26746 27346 27514 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38497 38677 38833 39331 39829 40090 40126 40234 43387 43846 43858 44842 44932 45094 45319 45634 TCL: Reassign waters to push at step: 170300 PRESSURE: 421300 216.235 242.661 -134.904 371.236 513.768 77.1437 182.452 282.238 78.8334 GPRESSURE: 421300 312.338 158.391 -65.32 237.244 432.108 34.9616 321.54 192.047 191.873 PRESSAVG: 421300 66.8435 196.118 259.919 472.923 26.3385 -72.4828 471.619 87.0818 54.9687 GPRESSAVG: 421300 74.9496 186.885 252.256 465.321 21.9384 -70.9709 481.982 73.0645 57.3464 ENERGY: 421300 2657.6213 11983.2927 6265.1607 240.0567 -122119.8677 1769.5489 711.3624 0.0000 30899.6945 -67593.1304 300.8966 -67379.3304 -67371.4252 301.1319 269.6122 312.1061 456383.6650 49.3836 51.4115 PRESSURE: 421350 142.824 -70.7185 108.038 -124.218 -591.413 -476.072 214.349 -473.361 -77.5002 GPRESSURE: 421350 73.5442 -23.1151 100.101 -171.069 -500.495 -531.651 188.685 -469.683 -57.8256 PRESSAVG: 421350 -22.059 194.641 97.9634 177.592 35.2982 -173.467 344.385 -72.0506 -30.7056 GPRESSAVG: 421350 -22.1105 198.385 103.624 184.093 34.8403 -189.02 337.607 -50.4888 -26.4049 ENERGY: 421350 2829.5568 11988.9906 6316.6069 245.8746 -122354.6012 1783.6232 730.5350 0.0000 30864.4383 -67594.9758 300.5533 -67380.8652 -67375.0023 300.2990 -175.3629 -161.5920 455925.7985 -5.8222 -4.5584 TCL: membrane dimensions at step 170400: {16.6101672976 -15.4041027165} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 10797 11181 14871 14880 14925 14967 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19189 19300 19390 19711 20485 20539 20545 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 42922 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4897 4948 4966 5158 5323 5425 5662 5809 9906 9939 10113 10122 10188 10383 10455 10461 10545 10590 10596 10698 10818 10821 11082 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19411 19558 19678 19744 19789 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 26515 26746 27346 27514 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38497 38677 38833 39331 39829 40126 40234 43387 43579 43846 43858 44842 44932 45634 TCL: Reassign waters to push at step: 170400 PRESSURE: 421400 129.755 31.1326 111.958 -8.80494 -331.763 522.622 -141.131 564.369 260.752 GPRESSURE: 421400 200.186 169.82 101.818 -52.5293 -274.457 456.532 -74.723 400.014 224.127 PRESSAVG: 421400 16.9776 77.2665 -51.5937 16.1865 -17.1953 -22.4372 -154.64 3.01712 80.1474 GPRESSAVG: 421400 18.317 89.8129 -57.2747 8.21348 -15.0268 -8.22859 -162.578 -7.41086 76.2627 ENERGY: 421400 2816.0666 12092.4003 6356.5448 252.9691 -122177.1619 1661.7423 722.1635 0.0000 30636.1141 -67639.1612 298.3299 -67420.4680 -67434.5379 299.9521 19.5812 49.9519 456347.2866 26.6433 26.5176 PRESSURE: 421450 -480.318 -394.663 278.665 -234.031 -491.818 339.351 -61.226 469.464 -332.46 GPRESSURE: 421450 -274.253 -353.074 362.614 -312.159 -673.303 435.587 -4.58552 431.789 -280.871 PRESSAVG: 421450 19.2986 -71.0078 136.567 -17.618 52.4368 198.894 -141.677 280.243 -4.3122 GPRESSAVG: 421450 20.5145 -75.4112 143.886 -17.8294 49.937 200.391 -138.657 273.569 -0.356306 ENERGY: 421450 2804.8490 12062.4415 6292.9354 254.9673 -121687.7806 1333.1433 709.9947 0.0000 30731.3108 -67498.1385 299.2569 -67285.4130 -67276.6125 299.6266 -434.8655 -409.4756 457735.4387 22.4744 23.3650 TCL: membrane dimensions at step 170500: {16.5943399629 -15.3807208567} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 9852 9858 9918 9942 9987 10047 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19189 19270 19300 19390 19711 20485 20539 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32708 32819 34717 40735 42922 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4777 4966 5158 5425 5662 5809 9855 9906 9939 10113 10122 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14919 14949 14955 15066 15249 15288 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19411 19477 19558 19678 19744 19789 19834 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37693 38086 38497 38677 38833 39331 39829 40126 40234 43207 43387 43858 44842 44932 45319 45634 TCL: Reassign waters to push at step: 170500 PRESSURE: 421500 22.513 143.312 254.998 348.761 28.1574 238.342 452.364 406.911 14.4742 GPRESSURE: 421500 10.7106 154.472 112.551 294.659 46.6368 309.262 354.739 377.429 17.1043 PRESSAVG: 421500 83.5894 -216.301 108.988 -27.3993 -61.2351 324.156 -19.8182 540.295 80.1262 GPRESSAVG: 421500 77.3451 -218.649 118.087 -27.1847 -59.8069 324.647 -16.8827 541.561 82.3477 TIMING: 421500 CPU: 4794.26, 0.0278964/step Wall: 4794.26, 0.0278964/step, 0.623794 hours remaining, 87769 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 421500 2722.2774 11888.4551 6282.9615 269.2881 -121965.0578 1649.8071 719.3329 0.0000 30890.5353 -67542.4003 300.8074 -67326.6012 -67328.3234 299.4955 21.7149 24.8173 457302.3127 34.1602 33.2953 PRESSURE: 421550 30.3689 -39.7252 -116.675 42.1359 310.755 162.954 190.001 182.337 -377.306 GPRESSURE: 421550 135.899 33.4047 -206.247 53.6514 227.126 136.914 223.86 178.014 -360.999 PRESSAVG: 421550 -38.3169 -128.876 -125 73.1075 180.716 139.446 224.448 223.291 -49.9352 GPRESSAVG: 421550 -42.2404 -121.96 -138.399 77.9975 184.731 137.638 225.883 228.609 -58.53 ENERGY: 421550 2801.8215 11913.4799 6349.4428 250.6683 -122233.2438 1730.2522 723.3449 0.0000 30833.2369 -67630.9973 300.2494 -67413.7056 -67419.8841 300.0831 -12.0607 0.6752 457078.6542 30.8213 27.9869 TCL: membrane dimensions at step 170600: {16.6051470094 -15.4003561931} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 5905 9852 9858 9918 9942 9987 10047 10050 10062 10110 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19189 19300 19390 19636 19711 20485 20539 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 40810 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5158 5425 5662 5809 9855 9906 9939 10113 10122 10188 10320 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14919 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19000 19030 19060 19147 19234 19276 19333 19411 19558 19678 19744 19789 19834 20764 21346 22462 22579 22978 24229 24403 24979 25456 25732 25849 26110 26515 26746 27346 27514 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37606 37693 37852 38086 38497 38677 38833 39331 39829 40126 40234 43207 43858 44842 44932 45634 TCL: Reassign waters to push at step: 170600 PRESSURE: 421600 329.822 328.651 234.247 -119.798 -395.068 127.197 132.802 51.1953 -43.9216 GPRESSURE: 421600 325.621 183.883 165.058 -145.369 -447.928 100.262 231.932 106.411 27.068 PRESSAVG: 421600 12.3052 39.8593 323.214 -152.736 -50.0805 24.471 327.958 42.8276 -8.00461 GPRESSAVG: 421600 9.80151 38.3939 331.502 -153.176 -58.1755 28.9892 334.334 40.7628 -4.55109 ENERGY: 421600 2833.7894 11926.6634 6296.1753 262.0006 -122194.1103 1812.2554 726.8102 0.0000 30590.6456 -67745.7703 297.8871 -67533.0558 -67520.6805 298.5667 -36.3893 -31.7463 457423.6494 -15.2600 -17.6417 PRESSURE: 421650 -261.583 194.525 -215.045 -236.172 -195.934 69.9826 -138.476 -165.542 -23.3327 GPRESSURE: 421650 -152.01 251.99 -179.896 -103.813 -161.968 -17.2291 -82.1786 -115.704 -85.3428 PRESSAVG: 421650 75.0514 432.477 132.014 -58.986 27.5529 129.015 140.878 -70.0721 46.335 GPRESSAVG: 421650 73.3481 426.93 134.298 -54.8089 32.1367 112.639 147.222 -67.4005 46.4717 ENERGY: 421650 2739.6147 12020.7626 6333.8717 261.4947 -122024.6039 1606.2231 721.6557 0.0000 30663.0417 -67677.9394 298.5921 -67460.2641 -67469.4262 298.8389 -160.2829 -133.1071 457643.7241 49.6464 50.6522 TCL: membrane dimensions at step 170700: {16.5663538167 -15.3717222183} TCL: Waters to push Up: 4564 4630 4768 4834 4840 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 9852 9858 9888 9918 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19189 19270 19300 19390 19711 20485 20539 21124 21766 23800 25804 25852 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4897 4966 5158 5425 5662 5809 9855 9906 9939 10113 10188 10353 10383 10455 10461 10545 10590 10596 10698 10821 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19234 19276 19333 19411 19477 19558 19678 19744 19789 19813 19834 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 26515 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37606 37693 38086 38497 38677 38833 39331 39829 40090 40126 40234 43207 43813 43858 44842 44932 45634 TCL: Reassign waters to push at step: 170700 PRESSURE: 421700 474.178 61.3906 -358.453 13.3934 -428.141 111.505 -221.833 -130.056 282.916 GPRESSURE: 421700 549.87 92.0302 -322.966 72.3918 -365.94 -10.0739 -413.389 -2.88155 193.37 PRESSAVG: 421700 21.4317 211.153 -139.866 -47.1374 4.12353 157.135 58.4058 -124.053 55.4703 GPRESSAVG: 421700 31.2287 218.776 -138.26 -41.0438 3.72091 163.773 34.8876 -122.137 52.6663 ENERGY: 421700 2785.6757 12003.0232 6290.3306 249.3547 -122117.0410 1686.2001 710.6844 0.0000 30588.3941 -67803.3782 297.8652 -67583.9269 -67598.3481 298.7358 109.6510 125.7668 456709.3033 27.0085 29.2053 PRESSURE: 421750 268.183 -337.731 68.4122 -3.66585 8.42603 256.334 -135.33 252.33 -796.165 GPRESSURE: 421750 264.299 -341.564 104.715 -39.9956 -58.2735 244.215 -34.5996 374.518 -626.132 PRESSAVG: 421750 52.3336 -144.726 70.579 4.12049 19.2172 275.714 -16.7382 162.625 -0.557935 GPRESSAVG: 421750 54.3997 -143.539 62.9481 5.90517 15.7826 279.076 -7.60633 160.625 -1.51605 ENERGY: 421750 2756.8197 11973.0120 6298.9444 243.9578 -122406.6428 1793.3783 733.8486 0.0000 30697.5157 -67909.1664 298.9278 -67696.2993 -67687.5006 298.4971 -173.1853 -140.0357 456697.7382 23.6643 22.8888 TCL: membrane dimensions at step 170800: {16.542134145 -15.3555541036} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 5968 9852 9858 9888 9918 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19189 19300 19390 19711 20485 20539 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4897 4948 4966 5425 5662 5809 9855 9906 9939 10113 10122 10188 10383 10461 10545 10590 10596 10698 10818 10821 14913 14919 14949 14955 15066 15102 15249 15396 15471 15486 15489 15522 15615 15618 15825 15987 16068 16077 16083 19030 19060 19147 19234 19276 19333 19411 19477 19558 19564 19678 19744 19789 19813 20764 21346 22462 22579 22978 23614 24229 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 37693 38086 38497 38677 38833 39331 39829 40090 40126 43207 43858 44842 44932 45253 45634 TCL: Reassign waters to push at step: 170800 PRESSURE: 421800 -167.49 -144.753 380.525 112.32 -194.888 222.32 125.67 262.017 253.957 GPRESSURE: 421800 -78.2319 -85.1653 307.685 268.566 -122.39 202.559 -0.618774 407.425 154.144 PRESSAVG: 421800 61.302 -128.001 91.8613 214.013 38.1168 157.326 -167.502 184.919 -21.1195 GPRESSAVG: 421800 53.9328 -122.464 89.6219 210.98 39.1442 166.583 -163.731 181.408 -16.0638 ENERGY: 421800 2721.3882 11996.9823 6261.2195 247.5760 -122305.0459 1625.7907 724.1630 0.0000 30832.7887 -67895.1374 300.2451 -67681.5353 -67673.6384 299.4980 -36.1403 -15.4924 456795.5858 26.0998 25.6711 PRESSURE: 421850 -26.2897 -21.5056 151.887 -191.951 -86.6358 141.78 10.8793 -153.045 -147.226 GPRESSURE: 421850 -50.3683 53.5184 40.1893 -240.035 -66.1789 213.068 -37.5922 -368.933 -72.1242 PRESSAVG: 421850 -18.8699 -58.0929 230.629 -28.9947 12.3594 286.527 63.9591 150.2 31.4789 GPRESSAVG: 421850 -14.4023 -56.0206 228.552 -36.383 10.5987 283.349 60.3976 150.677 26.8034 ENERGY: 421850 2724.8184 12050.4638 6247.5341 252.4237 -122249.3223 1689.2991 720.3692 0.0000 30753.2285 -67811.1856 299.4703 -67594.6565 -67598.6801 299.5693 -86.7172 -62.8905 457067.9296 8.3228 7.6666 TCL: membrane dimensions at step 170900: {16.4723008133 -15.3309325406} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 20539 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4966 5158 5323 5662 5809 9855 9906 9939 10113 10122 10188 10320 10350 10383 10461 10545 10590 10596 10698 10818 10821 14913 14919 14949 14955 15066 15102 15249 15396 15471 15486 15489 15522 15615 15618 15825 15987 16068 16077 16083 19030 19060 19147 19234 19276 19333 19411 19450 19477 19558 19564 19678 19744 19789 19813 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 37606 37693 38086 38497 38677 38833 39331 39829 40090 40126 40234 43207 43579 43858 44842 44932 44947 45634 TCL: Reassign waters to push at step: 170900 PRESSURE: 421900 298.535 219.745 -550.42 -87.1748 152.718 -50.524 -159.348 -219.129 501.911 GPRESSURE: 421900 314.918 253.993 -501.783 -14.3184 186.569 49.6061 -129.723 -144.8 502.774 PRESSAVG: 421900 46.0541 191.169 -50.7842 -86.8971 17.2874 134.26 65.7666 -163.906 10.9434 GPRESSAVG: 421900 40.9915 187.785 -39.7332 -74.7726 24.6688 124.627 70.7151 -166.477 11.2844 ENERGY: 421900 2695.1658 12033.2671 6291.8419 249.8368 -122340.0710 1752.9071 702.6730 0.0000 30797.7820 -67816.5973 299.9042 -67603.0160 -67595.4576 299.5435 317.7212 334.7538 456282.4153 24.7616 25.6483 PRESSURE: 421950 -330.331 187.806 -275.424 -7.02947 19.8826 -379.175 113.498 -190.119 26.1209 GPRESSURE: 421950 -278.659 146.685 -362.696 -32.9115 30.0518 -321.449 81.9156 -212.401 22.3221 PRESSAVG: 421950 -21.4552 154.657 -373.604 -74.9803 -30.2568 -227.719 93.4656 -200.318 64.4686 GPRESSAVG: 421950 -12.1578 169.52 -382.171 -91.1398 -35.6938 -215.545 86.4418 -198.509 58.1601 ENERGY: 421950 2741.0969 11994.5273 6335.1266 242.6010 -122080.1176 1558.2858 719.2545 0.0000 30636.2175 -67853.0079 298.3309 -67635.9335 -67643.1034 299.0622 -94.7759 -75.4283 456977.2767 4.2522 3.4362 TCL: membrane dimensions at step 171000: {16.4495395801 -15.3289115235} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5827 5836 5968 9852 9858 9918 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 20539 20545 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4897 4966 5158 5323 5425 5662 5809 9855 9906 9939 10113 10188 10353 10383 10461 10545 10590 10596 10617 10698 10818 10821 14913 14919 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19276 19333 19411 19477 19558 19564 19678 19744 19789 19813 19834 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 26515 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 37693 38086 38497 38677 38833 39331 39829 40126 40234 43207 43579 43846 43858 44842 44932 44947 45094 TCL: Reassign waters to push at step: 171000 WRITING COORDINATES TO DCD FILE AT STEP 422000 WRITING COORDINATES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 422000 111.446 337.624 -134.29 595.22 -466.46 -45.3788 -107.814 291.683 666.589 GPRESSURE: 422000 49.7079 332.81 -80.0871 408.115 -308.323 -162.39 -62.0793 209.284 581.471 PRESSAVG: 422000 50.2152 118.517 -265.999 146.451 21.4353 -277.177 -110.873 22.965 76.5672 GPRESSAVG: 422000 39.4608 96.5581 -266.529 161.241 26.8693 -275.304 -96.4532 16.706 79.4783 TIMING: 422000 CPU: 4808.33, 0.02815/step Wall: 4808.33, 0.02815/step, 0.625556 hours remaining, 88038 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 422000 2749.0899 11985.5366 6336.1367 257.4936 -122180.5238 1621.1237 733.0735 0.0000 30694.1167 -67803.9531 298.8947 -67589.9934 -67585.4649 298.9612 103.8584 107.6185 456422.1061 49.4059 48.6028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 422000 PRESSURE: 422050 187.486 313.392 422.161 561.345 277.386 208.254 437.903 372.364 205.693 GPRESSURE: 422050 274.755 262.276 510.211 630.368 233.684 134.349 341.842 276.345 237.996 PRESSAVG: 422050 55.0557 0.215671 144.279 353.613 -12.8458 -94.1517 68.2994 138.24 38.7133 GPRESSAVG: 422050 62.8154 4.57074 148.072 343.789 -24.8695 -98.2679 55.3828 137.159 45.0272 ENERGY: 422050 2815.7550 11849.4246 6308.1608 244.5640 -122149.8460 1824.6518 713.0386 0.0000 30687.8753 -67706.3759 298.8339 -67492.4193 -67488.4105 298.7083 223.5220 248.8119 456194.3299 26.9744 27.6577 TCL: membrane dimensions at step 171100: {16.46383279 -15.3299901316} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5086 5218 5284 5416 5422 5482 5611 5737 5827 5836 5968 9852 9858 9882 9918 9927 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19132 19189 19300 19390 19432 19711 20485 20539 20545 21124 21766 23800 25804 25852 25921 27916 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 40810 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4966 5158 5323 5662 5809 9855 9906 9939 10113 10122 10188 10320 10353 10371 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14919 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19411 19558 19678 19744 19789 19813 19834 20764 21346 22462 22579 22978 23614 24229 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 37606 37693 38086 38497 38677 38833 39331 39829 40126 40234 43207 43579 43813 43846 43858 44842 44866 44932 45634 TCL: Reassign waters to push at step: 171100 PRESSURE: 422100 -559.232 338.171 402.539 -1.8507 -617.313 -32.0129 608.518 18.065 -462.445 GPRESSURE: 422100 -578.591 402.052 325.095 -86.4102 -569.804 -119.795 753.108 82.4456 -423.74 PRESSAVG: 422100 -21.2362 122.759 319.343 73.6401 34.7474 -101.838 428.991 -11.4018 32.4064 GPRESSAVG: 422100 -16.2071 131.61 321.609 80.9865 30.6802 -108.09 434.004 -8.4327 31.4444 ENERGY: 422100 2809.4542 11968.8263 6314.6387 260.1878 -122228.2490 1612.8275 700.4042 0.0000 30824.9829 -67736.9273 300.1691 -67516.7916 -67530.9897 300.1354 -546.3302 -524.0448 456556.3871 15.3059 15.3058 PRESSURE: 422150 371.786 -35.6579 -55.9364 -530.456 108.889 2.68491 153.951 45.7245 138.982 GPRESSURE: 422150 279.067 -46.099 -203.093 -575.371 186.936 -44.0131 196.796 2.08747 226.794 PRESSAVG: 422150 -33.9771 332.019 151.587 -138.121 6.39534 119.231 394.97 165.358 101.602 GPRESSAVG: 422150 -38.0938 328.83 158.81 -145.449 13.3877 122.358 395.987 162.345 96.7645 ENERGY: 422150 2670.9384 11985.6549 6322.1749 255.6870 -122108.7744 1662.7997 735.7392 0.0000 30677.4518 -67798.3284 298.7324 -67583.8154 -67579.5977 299.9228 206.5523 230.9324 456372.9806 24.6734 24.0195 TCL: membrane dimensions at step 171200: {16.4200079479 -15.2804012996} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5827 5836 5968 9852 9858 9882 9918 9927 9942 9987 10047 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19189 19300 19390 19711 20485 20539 20545 21124 21766 23800 25804 25852 27916 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4966 5158 5323 5662 5809 9906 9939 10113 10122 10188 10320 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19276 19333 19411 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23614 24229 24487 24979 25456 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 37606 37693 38086 38677 39331 39829 40126 40234 43207 43387 43813 43846 43858 44842 44932 45253 45634 TCL: Reassign waters to push at step: 171200 PRESSURE: 422200 86.0685 -190.18 123.117 -340.427 -690.297 358.603 147.012 291.71 467.936 GPRESSURE: 422200 201.418 -248.656 -3.36538 -308.23 -655.522 376.891 289.768 289.044 388.652 PRESSAVG: 422200 -9.44483 -30.7746 -69.0413 -398.506 -61.219 161.095 59.4202 152.718 29.9758 GPRESSAVG: 422200 -10.6268 -38.8602 -75.719 -394.699 -64.9658 162.626 60.8959 142.712 33.8274 ENERGY: 422200 2636.2957 11997.3938 6328.2157 265.0180 -122020.9934 1599.6393 695.3057 0.0000 30793.6623 -67705.4630 299.8641 -67492.0130 -67484.5959 299.1645 -45.4310 -21.8172 457081.3434 -13.5627 -13.9218 PRESSURE: 422250 323.348 56.3356 -196.558 129.131 151.623 -169.594 -336.439 -278.78 -396.888 GPRESSURE: 422250 307.355 128.494 -42.9979 26.1237 165.511 -68.8992 -486.431 -214.871 -282.162 PRESSAVG: 422250 33.3173 -18.497 -194.53 -16.4349 20.5539 79.0571 -296.858 -54.5695 -100.222 GPRESSAVG: 422250 46.9526 -9.02917 -199.707 -27.2549 19.1119 73.3725 -300.276 -43.527 -102.38 ENERGY: 422250 2778.5160 12092.6305 6329.5490 256.2492 -122263.5583 1707.2740 718.8220 0.0000 30766.8949 -67613.6226 299.6034 -67400.4616 -67390.4192 299.1745 26.0275 63.5677 456956.3049 -15.4503 -12.1051 TCL: membrane dimensions at step 171300: {16.4511726314 -15.2947749094} TCL: Waters to push Up: 4456 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5827 5836 5968 9852 9858 9888 9918 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19189 19300 19390 19711 20485 20539 20545 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4897 4966 5158 5323 5662 9855 9906 9939 10113 10188 10320 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 15066 15102 15249 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19558 19564 19678 19744 19789 19813 20764 21346 22462 22579 22978 23614 23905 24229 24403 24487 24979 25456 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 37693 38086 38677 38833 39331 39829 40090 40126 40234 43207 43387 43579 43813 43846 43858 44842 44932 45319 45634 TCL: Reassign waters to push at step: 171300 PRESSURE: 422300 -225.671 -145.952 -588.134 87.2103 -339.582 -553.116 -553.846 -698.005 366.666 GPRESSURE: 422300 -357.188 -226.716 -453.957 207.293 -175.885 -526.329 -538.378 -677.332 389.182 PRESSAVG: 422300 -2.46514 -63.7528 -278.009 93.5696 -57.8749 -127.59 -367.724 -256.224 -22.1234 GPRESSAVG: 422300 -11.1433 -66.9805 -270.362 94.4532 -46.1091 -114.142 -365.799 -273.856 -26.3049 ENERGY: 422300 2759.8479 12174.9211 6332.0733 261.0606 -122020.9489 1573.3208 752.1108 0.0000 30616.3774 -67551.2370 298.1377 -67331.0453 -67348.1253 299.6401 -66.1958 -47.9638 457574.7977 -27.4878 -27.8524 PRESSURE: 422350 -178.095 -41.5285 15.2601 192.377 -70.2552 -6.58431 87.0208 -30.3143 -369.903 GPRESSURE: 422350 -3.82401 27.5949 -18.2463 125.017 -179.001 -73.4541 137.578 114.743 -339.491 PRESSAVG: 422350 82.4907 -39.8486 -146.11 179.326 44.4974 -87.9216 -71.6366 -166.119 -67.5687 GPRESSAVG: 422350 81.277 -44.4341 -149.554 178.03 36.8068 -107.744 -74.1274 -154.777 -57.3646 ENERGY: 422350 2816.1353 12025.1982 6312.1782 247.4570 -122192.1085 1574.6785 725.0327 0.0000 30836.2905 -67655.1381 300.2792 -67439.2024 -67438.4425 299.6875 -206.0841 -174.1051 457799.0125 19.8064 20.2397 TCL: membrane dimensions at step 171400: {16.474439871 -15.3250702897} TCL: Waters to push Up: 4456 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5827 5836 5968 9852 9858 9918 9927 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19132 19189 19300 19390 19636 19711 20485 20539 21124 21766 23800 25804 25852 26512 27916 28159 28291 28984 29017 30702 30867 30921 30945 32819 34717 36642 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4966 5158 5323 5662 5809 9855 9906 9939 10113 10188 10320 10353 10371 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 15066 15102 15249 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19000 19030 19060 19147 19234 19276 19333 19357 19477 19558 19678 19744 19813 20764 21346 22462 22579 22978 23614 23905 24229 24403 24487 24979 25456 25732 25849 26110 26515 26746 27346 28519 30792 30876 30882 32765 32855 34726 34732 34780 36588 36657 36723 36850 37606 37693 38086 38677 38833 39331 39829 40090 40126 40234 43207 43387 43579 43846 43858 44866 44932 45253 45319 45634 TCL: Reassign waters to push at step: 171400 PRESSURE: 422400 -231.178 113.409 -276.498 148.965 273.939 -11.0053 -243.423 78.257 -937.018 GPRESSURE: 422400 -164.77 64.1613 -287.768 172.149 293.619 -0.397179 -203.049 290.566 -930.04 PRESSAVG: 422400 75.674 -73.1388 226.538 35.7287 52.9118 101.43 281.79 129.497 77.3765 GPRESSAVG: 422400 76.7709 -84.7234 219.594 47.6018 61.2235 108.054 290.628 134.725 64.2775 ENERGY: 422400 2861.9592 12107.2839 6359.6418 259.8048 -122440.9064 1744.0834 738.3766 0.0000 30878.9577 -67490.7990 300.6947 -67272.7577 -67280.9521 300.9275 -298.0853 -267.0638 457597.6959 68.6541 67.4240 PRESSURE: 422450 348.793 -242.61 -156.579 -164.14 -292.393 107.793 -177.141 315.702 20.0026 GPRESSURE: 422450 331.744 -208.806 -185.563 -166.781 -218.35 107.673 -306.617 92.9829 22.4121 PRESSAVG: 422450 -1.21695 -169.799 96.6362 -121.138 -2.97663 -70.7071 85.2223 136.986 4.96053 GPRESSAVG: 422450 -12.8619 -161.711 106.574 -125.983 -5.01085 -70.3348 82.5097 124.604 15.3057 ENERGY: 422450 2807.4961 12064.5184 6370.0766 272.7972 -122362.6068 1800.6838 728.1869 0.0000 30834.1931 -67484.6547 300.2588 -67266.7264 -67271.7094 300.2907 25.4674 45.2687 456893.4569 0.2556 -0.8557 TCL: membrane dimensions at step 171500: {16.4659960851 -15.3244512306} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5827 5836 5968 9852 9858 9918 9927 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19132 19189 19300 19390 19636 19711 20485 20539 21124 21766 22450 23800 25804 25852 26512 27916 28159 28291 28984 29017 30702 30867 30921 30945 32819 34717 36642 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4771 4777 4897 4966 5158 5323 5662 5809 9855 9906 9939 10113 10122 10188 10371 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19411 19558 19678 19744 20764 21346 22462 22579 22978 23614 23905 24229 24403 24487 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34780 36588 36657 36850 37606 37693 38086 38497 38677 38833 39331 39829 40126 40234 43387 43813 43846 43858 44842 44866 44932 45253 45319 45634 TCL: Reassign waters to push at step: 171500 PRESSURE: 422500 212.052 -71.5287 -164.437 -217.696 -36.1855 -7.95642 22.0578 158.725 563.827 GPRESSURE: 422500 291.024 -52.7109 -121.681 -82.0328 -3.21538 106.033 97.9366 110.681 449.291 PRESSAVG: 422500 -59.489 -195.511 -179.879 -206.953 18.922 -133.142 -40.8537 94.2468 -34.2144 GPRESSAVG: 422500 -53.9331 -200.548 -167.06 -205.941 14.5808 -131.1 -52.3383 99.1797 -39.3072 TIMING: 422500 CPU: 4822.41, 0.0281588/step Wall: 4822.41, 0.0281588/step, 0.621841 hours remaining, 87779 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 422500 2755.5246 11977.4471 6385.5287 260.8376 -122374.3741 1775.0143 739.6004 0.0000 30994.0551 -67486.3662 301.8155 -67268.9915 -67268.5591 301.1912 246.5644 245.6999 456895.0276 -24.9271 -26.2198 PRESSURE: 422550 65.3905 77.9848 93.069 9.26675 -470.215 -62.3779 23.135 -76.4293 -131.926 GPRESSURE: 422550 48.3853 163.666 -17.3933 -32.8015 -442.273 37.814 135.773 -91.8136 -95.153 PRESSAVG: 422550 -9.3595 -23.8293 -186.678 -146.644 68.2526 -134.528 -128.338 -108.548 -88.6105 GPRESSAVG: 422550 -8.73564 -21.7034 -197.45 -149.743 62.9209 -126.087 -130.343 -111.491 -90.0821 ENERGY: 422550 2799.8855 12046.8156 6343.8629 266.4385 -122093.8728 1685.8067 757.8987 0.0000 30760.9058 -67432.2589 299.5451 -67213.1192 -67215.4550 300.3880 -178.9169 -163.0135 457416.7935 -9.9058 -11.9656 TCL: membrane dimensions at step 171600: {16.5622983744 -15.3237992574} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19132 19300 19390 19636 19711 20485 20539 20545 21124 21766 22450 23452 23800 25804 25852 26512 27916 28159 28291 28984 29017 30702 30867 30921 30945 32819 34717 36642 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4966 5158 5323 5662 5809 9855 9906 9939 10113 10188 10320 10350 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19000 19030 19060 19147 19234 19276 19333 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 22978 23614 23905 24229 24487 24979 25456 25732 25849 26110 26746 26833 27346 28519 30876 30882 32765 32855 34726 34732 34780 36588 36657 36850 37606 38086 38497 38677 38833 39331 39829 40126 40234 43207 43387 43813 43846 43858 44866 44932 45634 TCL: Reassign waters to push at step: 171600 PRESSURE: 422600 -44.1156 431.978 219.441 359.201 -556.169 79.344 117.366 -133.874 -221.375 GPRESSURE: 422600 -56.3872 299.287 175.398 227.286 -520.861 231.888 50.1646 -121.501 -214.372 PRESSAVG: 422600 126.494 281.593 -37.0358 240.243 -68.6492 160.324 -131.318 74.1037 151.47 GPRESSAVG: 422600 123.623 282.496 -28.8086 235.828 -63.4843 148.513 -133.758 75.7515 151.617 ENERGY: 422600 2813.0147 12171.0901 6324.3764 257.0880 -122182.2201 1571.8306 719.2631 0.0000 30951.3486 -67374.2086 301.3996 -67157.8866 -67151.5791 301.7247 -273.8866 -263.8734 457535.8499 69.7716 70.5855 PRESSURE: 422650 285.257 321.076 -64.7656 373.692 -93.4046 207.973 66.0843 -32.5059 68.338 GPRESSURE: 422650 303.606 454.13 -25.7018 276.906 -101.583 107.259 143.744 6.23382 98.5683 PRESSAVG: 422650 -96.9806 384.483 60.5493 353.811 4.72164 139.183 36.1876 -76.2865 -10.9603 GPRESSAVG: 422650 -103.291 386.921 51.5108 360.012 -1.33124 144.935 32.2278 -70.3742 -4.36935 ENERGY: 422650 2773.0139 12180.1268 6256.1689 264.9806 -122514.2889 1818.8336 728.8007 0.0000 30896.4827 -67595.8818 300.8653 -67378.3382 -67375.9654 300.9629 86.7301 100.1968 456944.6024 -34.4064 -36.3306 TCL: membrane dimensions at step 171700: {16.5341170784 -15.3024487571} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5329 5416 5482 5611 5737 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19132 19300 19390 19636 19711 20485 20539 20545 21124 21766 22450 23800 25852 27916 28159 28291 28984 29017 30702 30867 30921 30945 32819 34717 36642 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4966 5158 5323 5662 9855 9906 9939 10113 10188 10320 10353 10383 10461 10545 10590 10596 10623 10698 14913 14949 14955 15066 15102 15186 15249 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19000 19030 19060 19147 19234 19276 19333 19357 19411 19477 19558 19564 19678 19744 19789 19813 19834 20764 21346 22462 22579 22978 23614 23905 24229 24403 24487 24979 25456 25732 25849 26110 26833 27346 28519 30876 30882 32765 32855 34726 34732 34780 36588 36657 36850 38086 38677 38833 39331 39829 40090 40126 40234 43207 43387 43813 43846 43858 44866 44932 45094 45319 45634 TCL: Reassign waters to push at step: 171700 PRESSURE: 422700 -349.198 -80.9749 177.769 46.2751 -251.119 -178.577 395.681 144.468 -289.204 GPRESSURE: 422700 -232.71 -135.676 136.413 -26.9076 -203.257 -228.04 476.334 156.153 -322.207 PRESSAVG: 422700 71.9181 35.3865 -86.5248 184.289 -50.6738 257.934 103.091 272.927 38.0359 GPRESSAVG: 422700 78.8058 38.0418 -91.0935 186.29 -58.545 261.464 108.839 277.175 44.8476 ENERGY: 422700 2818.3741 12055.6201 6359.3971 245.5965 -122487.9244 1709.8445 733.1631 0.0000 31004.8109 -67561.1182 301.9202 -67342.7986 -67346.2228 300.9995 -296.5069 -252.7249 457259.2403 19.7601 21.7028 PRESSURE: 422750 413.838 -264.651 -93.2037 -455.011 86.0331 240.743 -18.6195 678.409 101.214 GPRESSURE: 422750 414.661 -133.403 61.5403 -401.049 155.561 134.519 -72.7681 675.088 71.2926 PRESSAVG: 422750 50.8319 -146.13 89.0862 -117.613 17.3562 -40.3674 194.097 445.186 23.9646 GPRESSAVG: 422750 47.8663 -150.907 91.5122 -117.705 26.8977 -41.863 198.79 437.431 15.9486 ENERGY: 422750 2797.8041 11931.9102 6333.1837 251.4057 -122458.2910 1882.3842 734.8244 0.0000 30950.5552 -67576.2235 301.3919 -67359.5534 -67356.1452 300.3745 200.3619 213.8382 456905.1107 30.7176 30.2375 TCL: membrane dimensions at step 171800: {16.5684714885 -15.280809363} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5827 5836 5968 9852 9858 9888 9918 9942 9987 9990 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 15225 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19189 19300 19390 19711 20485 20539 20545 21124 21766 22450 23452 23800 25852 26512 27916 28159 28291 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4966 5158 5323 5662 9855 9906 9939 10113 10188 10320 10353 10383 10455 10461 10545 10590 10596 10617 10698 14913 14949 14955 15066 15102 15186 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19000 19030 19060 19147 19234 19276 19333 19357 19411 19477 19558 19564 19678 19744 19813 20764 21346 22462 22579 22978 23392 23614 24229 24403 24487 24979 25456 25732 25849 26110 26746 26833 27346 28519 30876 30882 32765 32855 34726 34732 36588 36657 36850 37606 38086 38677 39331 39829 40090 40126 40234 43207 43387 43813 43846 44842 44866 44932 45634 TCL: Reassign waters to push at step: 171800 PRESSURE: 422800 310.264 3.06299 225.223 -50.804 155.407 -300.046 173.275 -274.989 -164.626 GPRESSURE: 422800 277.503 -0.299366 224.575 100.112 231.612 -315.734 157.988 -263.841 -119.81 PRESSAVG: 422800 14.7938 -188.564 -56.2663 -336.863 83.1938 -155.081 -31.6832 79.3069 -34.2389 GPRESSAVG: 422800 9.81599 -195.481 -57.0118 -318.923 78.2062 -158.053 -21.303 68.5916 -26.0495 ENERGY: 422800 2727.7426 12069.2589 6313.4698 248.4964 -122251.3022 1831.4003 770.0988 0.0000 30845.4962 -67445.3392 300.3688 -67229.4521 -67228.1179 300.5801 100.3483 129.7685 456954.3475 21.2496 20.6575 PRESSURE: 422850 -391.734 175.675 291.707 233.429 -821.173 -312.926 -20.1818 -521.763 782.372 GPRESSURE: 422850 -249.569 166.903 215.661 201.65 -880.084 -144.632 5.18372 -606.314 719.275 PRESSAVG: 422850 -74.3787 81.2663 104.583 62.8392 -39.9379 -254.415 -31.7532 -371.548 -32.9808 GPRESSAVG: 422850 -65.7623 86.4739 114.478 47.6314 -42.1576 -257.733 -51.6473 -365.018 -35.2674 ENERGY: 422850 2762.3935 12012.5802 6345.4847 258.9092 -122322.8870 1859.7475 731.3266 0.0000 31056.9361 -67295.5093 302.4278 -67080.0871 -67078.5329 301.0394 -143.5116 -136.7930 458235.3730 -49.0991 -47.7291 TCL: membrane dimensions at step 171900: {16.616697419 -15.3225875609} TCL: Waters to push Up: 4456 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5740 5827 5836 5968 9852 9858 9888 9918 9942 9987 9990 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19132 19189 19300 19390 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 26512 27916 28159 28291 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4966 5158 5323 5662 9855 9906 9939 10113 10188 10353 10383 10455 10461 10545 10590 10596 10617 10623 10698 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19411 19477 19558 19564 19678 19744 20764 21346 22462 22579 22978 23614 23905 24229 24403 24487 24979 25456 25732 25849 26110 26746 26833 27346 28519 30876 30882 32765 32855 34726 34732 34780 36588 36657 36850 37606 37693 38086 38677 39331 39829 40126 40234 43207 43387 43579 43813 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 171900 PRESSURE: 422900 253.711 83.0939 96.0721 374.39 -191.716 24.5596 -121.652 -254.074 99.7263 GPRESSURE: 422900 242.123 120.882 197.115 459.523 -183.217 -39.9369 49.3509 -127.284 198.954 PRESSAVG: 422900 55.992 140.214 129.046 343.811 -74.1516 -183.435 -115.872 -394.569 7.67065 GPRESSAVG: 422900 47.9289 147.05 126.577 349.106 -66.1148 -190.392 -112.255 -385.114 11.4853 ENERGY: 422900 2762.9731 12025.9043 6355.3789 253.4527 -122204.7502 1834.2387 728.7611 0.0000 30859.8099 -67384.2315 300.5082 -67166.0305 -67173.1830 300.9178 53.9071 85.9531 458044.2116 -3.4963 -2.2335 PRESSURE: 422950 -241.745 -195.288 -80.1584 -64.5665 30.8276 102.905 -225.083 -16.829 297.67 GPRESSURE: 422950 -115.952 -248.29 -183.2 -162.167 -38.7852 194.587 -122.378 -47.1177 268.866 PRESSAVG: 422950 15.5893 18.8005 97.1258 265.034 27.383 30.1094 -95.1607 -165.39 -22.8232 GPRESSAVG: 422950 19.8017 9.24105 89.1017 274.016 25.7058 40.7711 -88.4511 -164.07 -27.0641 ENERGY: 422950 2741.9283 11954.0933 6315.1365 251.4616 -122169.9983 1908.1812 711.4313 0.0000 30873.3454 -67414.4207 300.6400 -67196.4466 -67201.0891 300.5210 28.9176 38.0430 457949.2981 6.7164 6.1478 TCL: membrane dimensions at step 172000: {16.6349611117 -15.338672023} TCL: Waters to push Up: 4630 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5968 9852 9858 9888 9918 9942 9987 10047 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15165 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19132 19300 19390 19711 20485 20539 20545 21124 21766 22450 23452 23800 25804 25852 25921 26512 27220 27916 28159 28291 28984 29017 30702 30867 30921 30945 32819 34717 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4966 5158 5323 5662 9855 9906 9939 10113 10188 10353 10383 10434 10455 10461 10545 10590 10596 10617 10623 10698 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19000 19030 19060 19147 19234 19276 19333 19357 19411 19477 19558 19678 19744 20764 21346 22462 22579 22978 23614 23905 24229 24403 24487 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36850 37606 38086 38677 38833 39331 39829 40126 40234 43387 43813 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 172000 WRITING COORDINATES TO DCD FILE AT STEP 423000 WRITING COORDINATES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 423000 68.9791 -165.508 408.275 -325.22 222.934 -268.594 -96.3297 -39.7593 -262.986 GPRESSURE: 423000 77.4824 -147.042 438.158 -285.553 241.59 -268.391 -24.7052 -66.1915 -260.189 PRESSAVG: 423000 -68.2261 2.24281 184.905 -42.1053 38.4871 17.0731 -172.76 34.5003 -2.81572 GPRESSAVG: 423000 -70.749 11.9228 190.861 -58.8711 45.7359 10.0192 -175.11 25.697 -2.34162 TIMING: 423000 CPU: 4836.46, 0.0281027/step Wall: 4836.46, 0.0281027/step, 0.616699 hours remaining, 88052 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 423000 2720.5972 12011.8747 6375.9176 261.6627 -121988.9473 1705.2898 720.4476 0.0000 30736.6778 -67456.4799 299.3092 -67238.2197 -67244.4724 300.6061 9.6423 19.6275 457980.9072 -10.8516 -9.1182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 423000 PRESSURE: 423050 1.67397 -38.5827 157.161 -166.161 -20.4781 -217.907 8.87955 80.2054 435.44 GPRESSURE: 423050 93.7575 -64.0232 160.801 59.3262 -50.4397 -202.073 207.961 126.831 420.174 PRESSAVG: 423050 79.9748 -35.0329 321.849 -247.168 -71.7599 -186.504 -83.8801 101.396 -13.5323 GPRESSAVG: 423050 78.7344 -41.8548 318.339 -236.639 -74.3915 -189.651 -81.5607 96.6532 -14.285 ENERGY: 423050 2769.5608 11953.5032 6279.6061 262.8978 -122276.0642 1935.7944 731.3572 0.0000 30989.1863 -67354.1584 301.7681 -67136.9989 -67136.3958 300.5114 138.8785 154.4973 457428.5868 -1.7725 -3.3140 TCL: membrane dimensions at step 172100: {16.622092809 -15.3006091695} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5284 5416 5482 5611 5737 5740 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19300 19390 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30867 30921 30945 32819 34717 36642 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5158 5323 5662 9855 9906 9939 10113 10188 10353 10383 10455 10461 10545 10590 10596 10617 10698 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19558 19678 19744 20764 21346 22462 22579 22978 23614 23905 24229 24403 24487 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36850 37606 38086 38497 38677 38833 39331 39829 40126 40234 43813 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 172100 PRESSURE: 423100 190.96 243.246 -380.011 200.165 -237.056 -90.3904 33.7701 73.085 -403.264 GPRESSURE: 423100 323.029 159.371 -348.87 334.415 -353.136 -2.00361 -144.356 274.567 -372.555 PRESSAVG: 423100 -88.7753 256.87 -231.013 186.915 -30.3018 -219.083 -75.7637 84.1781 4.08022 GPRESSAVG: 423100 -79.2146 247.994 -226.19 188.844 -31.5194 -217.236 -75.1478 95.7877 2.28263 ENERGY: 423100 2719.2463 12018.8678 6303.3097 259.5741 -122281.8353 1814.1803 720.9468 0.0000 31039.6384 -67406.0720 302.2594 -67189.8088 -67186.1613 301.3598 -149.7869 -134.2209 458256.3185 -38.3323 -36.1505 PRESSURE: 423150 -270.079 107.319 73.2618 172.984 385.007 -121.646 345.071 -178.986 38.7164 GPRESSURE: 423150 -310.722 113.44 67.1494 208.796 379.346 -117.262 445.997 -253.493 180.161 PRESSAVG: 423150 -20.0839 148.912 -300.906 172.406 -40.3398 191.644 102.715 234.099 36.5756 GPRESSAVG: 423150 -23.6187 155.088 -302.33 174.334 -34.4096 194.707 99.3802 230.168 37.9507 ENERGY: 423150 2773.2718 12095.3182 6372.6975 247.3101 -122278.7166 1764.5335 734.7539 0.0000 30959.0121 -67331.8195 301.4742 -67112.9673 -67120.8960 300.9602 51.2147 82.9284 458143.5844 -7.9494 -6.6925 TCL: membrane dimensions at step 172200: {16.5919525585 -15.2855615264} TCL: Waters to push Up: 4456 4630 4768 4834 4840 5020 5086 5218 5284 5416 5482 5611 5737 5740 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19711 20485 20539 20545 21124 21766 22450 23800 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 43003 43939 44644 46624 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 9855 9906 9939 10113 10188 10353 10371 10383 10455 10461 10545 10590 10596 10617 10698 14913 14949 14955 15066 15102 15249 15396 15471 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19411 19558 19678 19744 20764 21346 22462 22579 22978 23614 24229 24403 24487 24979 25456 25732 25849 26110 27346 27514 30876 30882 32765 32855 34726 34732 34762 36588 36657 36850 37606 37693 38086 38497 38677 38833 39331 39829 40126 40234 43387 43813 43846 43858 44842 44932 45634 46891 TCL: Reassign waters to push at step: 172200 PRESSURE: 423200 -12.2055 51.9663 424.525 198.246 171.519 110.985 383.525 2.79295 126.327 GPRESSURE: 423200 52.0173 188.928 376.545 239.881 264.463 132.439 380.7 39.4914 60.9888 PRESSAVG: 423200 36.6014 163.037 -45.1093 236.483 81.4409 382.594 62.5869 220.964 18.8897 GPRESSAVG: 423200 39.8353 163.703 -46.2159 230.182 80.2984 381.164 67.2768 214.92 17.1263 ENERGY: 423200 2856.9905 11996.3812 6327.4138 253.4991 -121917.6624 1711.5310 722.1640 0.0000 30832.8374 -67216.8454 300.2456 -66999.1429 -67004.4686 301.0966 95.2133 125.8232 458847.3218 45.6440 45.7533 PRESSURE: 423250 112.384 100.97 -104.591 171.737 -148.639 -108.405 -138.801 -37.3943 -235.822 GPRESSURE: 423250 187.297 51.7946 -32.9336 181.943 -149.337 -151.297 -116.13 -37.8406 -250.691 PRESSAVG: 423250 -70.4188 -129.825 111.796 9.30394 -22.4855 -21.8178 42.5684 -54.3776 75.7451 GPRESSAVG: 423250 -67.6454 -129.898 112.496 13.5632 -19.2798 -20.3888 38.4819 -60.01 69.9655 ENERGY: 423250 2793.0147 12190.8493 6306.5679 252.8881 -122222.1829 1852.1467 725.4199 0.0000 30823.9119 -67277.3843 300.1586 -67062.0470 -67056.1536 300.3806 -90.6924 -70.9105 459404.4750 -5.7197 -5.6532 TCL: membrane dimensions at step 172300: {16.5623964689 -15.3204157611} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5284 5416 5482 5611 5737 5740 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19711 20485 20539 20545 21124 21766 22450 23452 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 9855 9906 9939 10113 10188 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15711 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19411 19558 19678 19744 20764 21346 22579 22978 23614 24229 24403 24487 24979 25456 25732 25849 26110 26746 26833 27346 30876 30882 32765 32855 34726 34732 34762 36588 36657 36850 37606 37693 38086 38497 38677 38833 39331 39829 40126 40234 43387 43813 43846 43858 44842 44866 44932 45319 45634 46891 TCL: Reassign waters to push at step: 172300 PRESSURE: 423300 -342.713 216.931 -121.593 224.246 -393.29 104.767 -228.49 -76.6032 -232.375 GPRESSURE: 423300 -327.249 222.465 68.501 151.737 -409.085 288.612 -163.714 -136.931 -148.648 PRESSAVG: 423300 90.7311 -23.9051 -49.1217 2.85882 73.5373 -8.69204 -94.885 -67.356 -115.838 GPRESSAVG: 423300 98.8311 -8.84127 -43.5475 -10.9654 59.7907 -14.3131 -90.6836 -55.416 -109.155 ENERGY: 423300 2713.0693 12124.7270 6284.6898 257.2610 -121889.2952 1691.7735 723.5802 0.0000 30776.3039 -67317.8906 299.6950 -67099.2893 -67108.5983 300.4293 -322.7925 -294.9941 460225.1465 16.1436 16.4890 PRESSURE: 423350 -249.255 4.0174 -43.3008 -65.482 228.344 156.163 58.6453 -160.349 93.9933 GPRESSURE: 423350 -284.916 -38.7819 -78.6848 63.3286 448.507 223.023 -43.1929 -251.354 -7.58694 PRESSAVG: 423350 24.255 -15.6633 -70.4229 -38.2861 -89.3244 131.82 -56.9699 -141.298 -21.4875 GPRESSAVG: 423350 16.9309 -21.198 -68.3743 -23.244 -81.2097 124.982 -59.935 -141.292 -21.1849 ENERGY: 423350 2767.8774 12044.9469 6318.0995 257.1745 -122152.7145 1797.6119 731.9122 0.0000 30793.5935 -67441.4985 299.8634 -67222.6709 -67233.7871 299.6466 24.3608 52.0015 459411.3819 -28.8523 -28.4879 LDB: TIME 4856.62 LOAD: AVG 2.59772 MAX 2.69956 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.69209 LDB: TIME 4856.62 LOAD: AVG 2.59772 MAX 2.64775 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.69209 TCL: membrane dimensions at step 172400: {16.5761781308 -15.3038536091} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5218 5284 5416 5482 5611 5737 5740 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 26512 27220 27916 28159 28291 28984 29017 30702 30867 30921 30945 32819 34717 36642 40735 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 9906 9939 10113 10188 10350 10353 10371 10383 10455 10461 10545 10590 10596 10698 14913 14949 14955 15066 15102 15249 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19411 19477 19558 19678 19744 19834 20764 21346 22579 22978 23614 24229 24487 24979 25456 25732 25849 26110 26746 26833 27346 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36850 37606 38086 38497 38677 38833 39331 39829 40126 40234 43387 43813 43846 44842 44866 44932 45634 46891 TCL: Reassign waters to push at step: 172400 PRESSURE: 423400 214.079 321.449 -212.134 118.881 280.63 682.001 -162.494 475.509 407.698 GPRESSURE: 423400 252.035 392.666 -366.5 69.15 246.401 694.976 94.2745 410.27 461.699 PRESSAVG: 423400 -18.6114 106.368 -43.3183 -36.6428 -14.7115 151.601 98.5303 -75.4337 -62.4838 GPRESSAVG: 423400 -23.8976 105.989 -49.1609 -35.3391 -16.6051 158.841 97.8271 -91.8564 -60.4101 ENERGY: 423400 2750.3485 11938.3380 6312.2412 244.3041 -121824.5682 1755.5060 705.3437 0.0000 30724.7422 -67393.7445 299.1929 -67178.0848 -67178.8159 299.8341 300.8021 320.0450 460159.9766 -31.9356 -33.6376 PRESSURE: 423450 -527.369 -308.66 367.335 -265.797 6.18544 20.123 124.116 -0.914004 -782.682 GPRESSURE: 423450 -505.97 -154.148 414.65 -330.77 71.578 8.22554 67.8497 -100.525 -753.072 PRESSAVG: 423450 -85.7319 55.6199 185.921 -116.611 9.27919 211.312 135.607 47.1419 42.3276 GPRESSAVG: 423450 -73.2392 61.0635 197.016 -120.665 3.97792 214.411 144.59 49.7102 38.7552 ENERGY: 423450 2751.0817 11924.3728 6322.2946 248.5061 -121957.6297 1768.2550 720.8698 0.0000 30807.3376 -67414.9121 299.9972 -67201.6818 -67193.5443 299.7970 -434.6218 -395.8214 459633.2380 -11.3750 -10.1687 TCL: membrane dimensions at step 172500: {16.5372425767 -15.2867238344} TCL: Waters to push Up: 4630 4834 4840 4900 5020 5086 5284 5416 5482 5611 5713 5737 5740 5827 5836 5968 9852 9858 9918 9927 9942 9987 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15240 15324 15633 15768 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19300 19390 19711 20485 20539 20545 21124 21766 22450 23452 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 40735 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 9906 9945 10113 10188 10350 10353 10371 10383 10461 10545 10590 10596 10698 11082 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19411 19477 19558 19678 19744 19834 20764 21346 22462 22579 22978 23392 23614 24229 24403 24487 24979 25456 25732 25849 26110 26746 26833 27346 28519 30876 30882 32765 32855 34726 34732 34762 36657 36850 37606 38086 38497 38677 38833 39331 39829 40126 40234 43207 43387 43813 43846 44842 44866 44932 45319 TCL: Reassign waters to push at step: 172500 PRESSURE: 423500 -67.0645 -368.128 242.36 -283.162 289.423 91.2984 73.5516 245.449 -98.9431 GPRESSURE: 423500 -111.459 -418.55 265.083 -294.854 416.867 43.1807 68.9081 328.769 -135.899 PRESSAVG: 423500 76.9825 -213.897 139.479 -117.532 103.014 -55.6071 -88.5722 70.3435 77.3389 GPRESSAVG: 423500 70.3623 -211.716 132.619 -119.671 104.208 -56.4442 -99.5046 77.4519 79.3237 TIMING: 423500 CPU: 4850.52, 0.0281164/step Wall: 4850.52, 0.0281164/step, 0.613094 hours remaining, 87826 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 423500 2697.3279 11942.8432 6334.4914 249.5785 -121982.4882 1851.7371 726.4240 0.0000 30794.2782 -67385.8080 299.8701 -67170.4045 -67173.0567 299.7325 41.1384 56.5031 458972.6071 85.7785 84.6313 PRESSURE: 423550 -384.725 101.897 80.9182 109.613 -421.785 -682.152 -43.4084 -231.517 -180.735 GPRESSURE: 423550 -464.687 33.3156 -52.4118 -61.7101 -460.984 -576.206 92.7986 -151.983 -58.319 PRESSAVG: 423550 -42.3101 -55.8069 55.7686 22.5282 1.73431 -363.449 -178.114 -40.044 -52.7085 GPRESSAVG: 423550 -42.9685 -49.6587 44.3293 12.1334 -0.178316 -369.59 -161.256 -23.1509 -48.4229 ENERGY: 423550 2737.4977 12014.4464 6322.7645 230.9628 -121931.4495 1552.0753 722.8146 0.0000 31023.1519 -67327.7363 302.0988 -67113.7321 -67108.6116 300.6622 -329.0813 -327.9965 459122.8859 -31.0948 -30.5232 TCL: membrane dimensions at step 172600: {16.5269214128 -15.2753790228} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5086 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5968 9852 9858 9918 9927 9942 9987 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15225 15240 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19711 20485 20539 20545 21124 21766 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 42922 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 9855 9906 9939 10098 10113 10188 10353 10371 10383 10461 10545 10590 10596 10617 10698 10704 10818 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 22978 24229 24403 24487 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 37606 38086 38497 38677 38833 39331 39829 40126 40234 43207 43387 43813 43846 43858 44842 44866 44932 45319 TCL: Reassign waters to push at step: 172600 PRESSURE: 423600 -190.369 -209.055 -74.0226 -388.003 375.949 -359.577 162.168 155.067 -446.415 GPRESSURE: 423600 -51.5018 -98.5669 -36.7776 -336.979 253.668 -356.426 65.5716 338.213 -426.448 PRESSAVG: 423600 36.1689 160.417 -100.39 7.55529 -42.0114 -477.719 -23.8606 39.4527 -37.4503 GPRESSAVG: 423600 38.078 152.793 -91.1905 13.2725 -43.6309 -481.656 -30.7428 33.8868 -31.1581 ENERGY: 423600 2724.9340 12112.9963 6356.0054 225.6479 -122104.3447 1650.4846 744.2909 0.0000 31048.7429 -67241.2428 302.3480 -67026.3474 -67022.8188 301.6373 -86.9448 -74.7607 458066.8096 -14.4309 -12.2370 PRESSURE: 423650 481.723 19.4987 -218.298 292.984 -147.337 -270.477 -41.169 -187.938 817.776 GPRESSURE: 423650 480.325 -138.665 -93.3615 344.393 -57.7715 -116.259 7.37261 -160.862 828.844 PRESSAVG: 423650 -45.36 -11.0936 -204.835 58.5744 46.6167 -392.6 -9.24367 -103.122 40.6266 GPRESSAVG: 423650 -38.0521 -12.5914 -202.188 70.6934 38.2253 -378.982 -6.10056 -108.558 39.9943 ENERGY: 423650 2771.6342 12073.9699 6324.6116 267.3405 -121969.6506 1596.4538 720.8080 0.0000 30977.9776 -67236.8551 301.6589 -67018.7318 -67025.1269 301.2069 384.0538 417.1324 457563.2811 13.9611 13.3892 TCL: membrane dimensions at step 172700: {16.5410446858 -15.2786275292} TCL: Waters to push Up: 4594 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5968 9852 9858 9882 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15225 15240 15264 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19636 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 42922 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4855 4897 4948 4966 5158 5323 5662 9855 9906 9939 9945 10113 10188 10350 10371 10383 10455 10461 10545 10590 10596 10617 10698 10704 10818 11082 14913 14949 14955 15066 15102 15249 15288 15387 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19411 19477 19558 19678 19744 19789 19813 20764 21346 22462 22579 22978 23614 24229 24487 24979 25456 25732 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 38086 38497 38677 38833 39331 39829 40126 43207 43387 43813 43846 43858 44842 44866 44932 45319 45634 TCL: Reassign waters to push at step: 172700 PRESSURE: 423700 -202.211 95.7699 -62.7891 215.685 -538.94 -42.9706 161.593 -22.1866 -224.389 GPRESSURE: 423700 -289.853 49.0527 -104.954 64.8805 -425.793 -55.9934 115.184 -35.535 -181.616 PRESSAVG: 423700 49.4445 -50.6129 -220.041 146.39 -115.247 -101.701 -37.1091 -110.616 18.3764 GPRESSAVG: 423700 43.1417 -42.6271 -230.072 128.823 -108.277 -98.1555 -40.1641 -107.68 16.1503 ENERGY: 423700 2812.1330 12048.3397 6366.0751 252.1415 -121688.9223 1556.0512 738.4820 0.0000 30692.2294 -67223.4705 298.8763 -67003.8096 -67018.6867 300.4131 -321.8465 -299.0875 458317.5226 -15.8089 -16.3285 PRESSURE: 423750 48.3619 -154.202 37.5312 -159.916 6.01413 124.558 -70.0306 172.542 -235.482 GPRESSURE: 423750 135.659 -21.0202 62.2807 -156.821 -40.6124 40.9972 -155.636 150.579 -205.648 PRESSAVG: 423750 72.2028 43.1741 -108.925 100.672 38.6187 -51.7122 9.82899 54.5689 42.699 GPRESSAVG: 423750 74.7492 34.4268 -114.97 103.469 34.3777 -58.359 6.52735 54.1427 45.6991 ENERGY: 423750 2761.1853 11972.9242 6335.6209 241.8522 -121967.0939 1679.7828 719.1882 0.0000 31008.2303 -67248.3100 301.9535 -67034.1910 -67025.5469 301.1597 -60.3688 -36.8669 458311.1641 51.1735 51.6087 TCL: membrane dimensions at step 172800: {16.5246373417 -15.2962838163} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5740 5827 5836 5968 9852 9858 9882 9918 9927 9942 9987 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19132 19300 19390 19636 19711 20485 20539 20545 21124 21766 22450 23452 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 40735 42922 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 5809 9855 9906 9939 10113 10122 10188 10350 10383 10455 10461 10509 10545 10590 10596 10698 10818 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 15849 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19411 19477 19558 19678 19744 19789 19813 19834 20764 21346 22462 22579 22978 23392 24229 24403 24487 24979 25456 25732 25849 26110 26746 26833 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 37606 37693 38086 38497 38677 38833 39331 39829 40126 40234 43846 44842 44866 44932 45094 45634 46891 TCL: Reassign waters to push at step: 172800 PRESSURE: 423800 181.736 -394.229 175.589 -156.112 -321.687 9.78415 -214.449 -142.078 551.078 GPRESSURE: 423800 113.668 -385.58 348.224 -223.322 -223.921 -51.526 -271.198 -103.249 659.223 PRESSAVG: 423800 -52.621 -139.351 250.643 -63.3508 10.6567 93.4924 -19.8888 25.7314 -80.5125 GPRESSAVG: 423800 -52.5993 -134.539 266.432 -65.4156 13.6126 97.2283 -26.5317 18.0208 -80.4088 ENERGY: 423800 2778.8637 12074.5697 6374.4150 259.0483 -122124.9654 1821.7526 712.7886 0.0000 30807.9727 -67295.5547 300.0034 -67079.4531 -67077.9980 301.4216 137.0423 182.9898 458150.7380 -40.8256 -39.7985 PRESSURE: 423850 -19.6471 -19.1624 336.679 71.5296 73.6295 109.647 101.652 86.2857 -266.008 GPRESSURE: 423850 -14.8846 -69.9689 158.102 -10.4314 78.5462 151.179 194.519 -117.014 -217.212 PRESSAVG: 423850 89.8219 -195.544 194.953 -6.65742 -18.777 81.7573 -163.181 -0.677319 1.12323 GPRESSAVG: 423850 92.3621 -188.96 179.642 -11.9841 -24.13 80.3359 -151.561 -4.40217 1.7847 ENERGY: 423850 2678.8145 12119.3191 6299.2630 266.9905 -121858.6276 1649.9207 711.6645 0.0000 30719.2910 -67413.3644 299.1399 -67193.5622 -67206.7483 299.9550 -70.6752 -51.1834 457471.8312 24.0560 23.3389 TCL: membrane dimensions at step 172900: {16.4771484138 -15.2805507888} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5740 5827 5836 5968 9852 9858 9882 9918 9927 9942 9987 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19636 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 34717 36642 36720 40810 42922 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 5809 9906 9939 10113 10188 10350 10383 10455 10461 10509 10545 10590 10596 10698 10818 11082 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 15849 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19411 19477 19678 19744 19789 19813 19834 20764 21346 22462 22579 22978 23614 24229 24487 24979 25456 25732 25849 26110 26746 26833 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 37606 37693 38086 38497 38677 38833 39331 39829 40090 40126 40234 43846 44842 44866 44932 45634 46891 TCL: Reassign waters to push at step: 172900 PRESSURE: 423900 -438.362 98.5572 -211.315 355.728 -231.341 134.264 -0.983925 -90.7107 516.605 GPRESSURE: 423900 -130.82 170.917 -189.881 371.488 -324.496 96.1197 -77.4316 -122.971 413.433 PRESSAVG: 423900 -20.9912 -62.2935 118.12 106.907 56.5189 117.795 90.3773 -18.7862 -4.93898 GPRESSAVG: 423900 -16.0435 -69.5175 126.942 124.541 52.0724 113.164 81.2749 -18.838 -10.1053 ENERGY: 423900 2735.5599 11916.5232 6366.8816 240.2392 -121882.7013 1493.8293 722.6903 0.0000 30961.7525 -67445.2252 301.5009 -67227.2271 -67236.0384 300.4450 -51.0328 -13.9611 457387.7183 10.1962 8.6412 PRESSURE: 423950 116.163 112.903 -152.211 287.501 -44.4992 284.207 124.697 -128.489 156.244 GPRESSURE: 423950 144.753 146.011 -305.222 319.609 -35.0074 347.828 264.644 -139.911 232.862 PRESSAVG: 423950 -20.1373 64.1088 -247.325 307.973 35.0548 229.858 32.1526 -93.2093 41.9871 GPRESSAVG: 423950 -22.0504 65.1841 -247.643 304.576 32.9589 231.403 42.2613 -82.763 51.6422 ENERGY: 423950 2744.2272 12067.8332 6380.7569 247.4655 -121963.7372 1693.2544 704.2039 0.0000 30740.3849 -67385.6112 299.3453 -67170.4148 -67168.1472 299.3818 75.9691 114.2026 457812.1683 18.9682 20.8502 TCL: membrane dimensions at step 173000: {16.478670383 -15.2970751042} TCL: Waters to push Up: 4453 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5740 5827 5836 5968 9852 9858 9882 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19636 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 42922 43003 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 9906 9939 10113 10188 10350 10371 10383 10455 10461 10545 10590 10596 10698 10818 11082 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19411 19678 19744 19813 19834 20764 21346 22462 22579 22978 23392 23614 24229 24403 24487 24979 25732 25849 26110 26746 26833 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 37606 37693 38086 38497 38677 38833 39331 39829 40090 40126 40234 43387 43579 43813 43846 44842 44932 45634 46891 TCL: Reassign waters to push at step: 173000 PRESSURE: 424000 67.4579 -142.587 -231.782 -261.348 -114.737 72.9031 -1.52388 176.181 170.414 GPRESSURE: 424000 109.882 -111.41 -250.057 -390.263 -130.629 -45.833 19.9887 119.317 230.489 PRESSAVG: 424000 11.1708 116.806 -261.823 92.07 -14.7997 126.401 -24.3396 -62.2669 32.0226 GPRESSAVG: 424000 16.9953 123.546 -266.474 89.8974 -15.9154 127.595 -9.42873 -63.0268 27.9093 TIMING: 424000 CPU: 4864.48, 0.0279274/step Wall: 4864.48, 0.0279274/step, 0.605094 hours remaining, 87957 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 424000 2801.7834 12074.8006 6366.0404 235.0538 -122174.8582 1730.4670 715.9399 0.0000 30898.3855 -67352.3875 300.8839 -67133.3238 -67142.3922 300.1517 41.0451 69.9143 457118.3050 9.4646 9.6630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 424000 WRITING COORDINATES TO DCD FILE AT STEP 424000 WRITING COORDINATES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 424050 -175.967 -388.606 80.6692 -94.4269 274.134 -248.04 -15.225 15.8233 75.2623 GPRESSURE: 424050 -62.0926 -364.345 -157.595 -87.0576 302.408 -206.437 -23.7963 122.04 -26.397 PRESSAVG: 424050 39.2299 -294.785 163.607 -213.431 -29.6242 -39.9872 190.891 194.4 35.2431 GPRESSAVG: 424050 37.1095 -297.791 161.17 -212.838 -26.934 -44.4695 181.108 201.198 31.295 ENERGY: 424050 2754.4379 12030.4270 6364.9079 252.7748 -122156.6934 1592.6819 734.4610 0.0000 31017.3334 -67409.6695 302.0422 -67192.8879 -67195.8461 301.1401 57.8100 71.3061 457847.2938 14.9496 13.8235 TCL: membrane dimensions at step 173100: {16.440909536 -15.2777008475} TCL: Waters to push Up: 4453 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5482 5611 5737 5740 5827 5836 5968 9852 9858 9882 9918 9927 9942 9987 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15051 15225 15240 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19636 19711 20485 20539 21124 21766 23452 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30921 30945 32708 34717 36642 36720 42922 43003 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5323 5662 9906 9939 10113 10188 10320 10350 10371 10383 10455 10461 10545 10590 10596 10623 10698 10818 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19477 19678 19744 19813 20764 21346 22462 22579 22978 23392 24229 24403 24487 24979 25456 25849 26110 26746 26833 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 37693 38086 38497 38677 38833 39331 39829 40090 40126 40234 43207 43579 43813 43846 43858 44932 45319 45634 46891 TCL: Reassign waters to push at step: 173100 PRESSURE: 424100 -490.529 -268.405 436.097 -48.8668 -204.905 24.5762 -107.736 179.494 111.052 GPRESSURE: 424100 -419.161 -125.688 531.901 -43.672 -151.668 -22.8786 -6.77425 257.251 61.0424 PRESSAVG: 424100 -26.8331 -409.786 442.765 -75.6989 -108.678 -20.8257 105.233 204.011 52.9832 GPRESSAVG: 424100 -20.1342 -418.697 447.163 -68.4792 -111.869 -16.6 105.974 212.548 47.306 ENERGY: 424100 2746.3939 11961.8502 6407.7180 269.6859 -122420.6062 1942.1843 737.5352 0.0000 30784.6093 -67570.6293 299.7759 -67353.8592 -67357.0430 300.4175 -194.7941 -169.9289 457446.2792 -27.5092 -28.2323 PRESSURE: 424150 63.8999 -0.111138 414.993 -91.379 -477.448 -286.989 -16.8731 -89.216 287.427 GPRESSURE: 424150 128.843 130.664 468.942 -269.674 -448.876 -243.656 -25.0314 -59.7703 257.349 PRESSAVG: 424150 49.3918 -190.968 537.198 -157.334 54.9599 -118.055 -5.27338 62.0608 -13.9866 GPRESSAVG: 424150 39.85 -185.845 538.743 -152.541 56.1988 -119.469 3.338 60.14 -2.18439 ENERGY: 424150 2659.3348 12092.3217 6373.2052 241.8062 -122348.8468 1784.2759 734.1398 0.0000 30773.5926 -67690.1706 299.6686 -67475.4990 -67473.7354 299.7170 -42.0404 -20.8949 457563.9843 30.1217 31.2881 TCL: membrane dimensions at step 173200: {16.4245525739 -15.2328994027} TCL: Waters to push Up: 4630 4768 4834 4840 4900 5020 5086 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 5968 9852 9858 9882 9918 9927 9942 9987 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19636 19711 19981 20539 21124 21766 22450 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30867 30921 30945 32708 34717 36642 36720 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4855 4966 5158 5323 5662 5809 9906 9939 10113 10188 10320 10350 10383 10461 10545 10590 10596 10698 10818 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19477 19678 19744 19813 19861 20764 21346 22462 22579 22978 24229 24403 24487 24979 25456 25849 26110 26746 26833 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 37693 37852 38086 38497 38677 38833 39331 39829 39931 40126 40234 43207 43813 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 173200 PRESSURE: 424200 -21.8468 -195.274 318.007 -379.412 152.477 -218.906 44.8325 277.729 388.389 GPRESSURE: 424200 103.54 -222.349 239.395 -430.615 133.749 -169.69 -170.517 148.794 408.624 PRESSAVG: 424200 -38.9038 57.7743 302.131 -117.904 -45.4874 -288.141 -50.469 50.0194 -15.0769 GPRESSAVG: 424200 -36.1919 63.2977 293.951 -140.463 -41.8712 -292.108 -65.1162 52.0574 -22.7856 ENERGY: 424200 2759.7636 11918.6380 6309.0709 248.4403 -122163.5268 1784.1342 706.4038 0.0000 30701.2292 -67735.8467 298.9640 -67522.2920 -67517.8769 299.3307 173.0064 215.3041 457597.2690 -33.1561 -33.6162 PRESSURE: 424250 460.556 -48.3517 339.71 -38.4728 -177.02 -472.467 205.726 -87.3577 82.5711 GPRESSURE: 424250 454.145 -88.1052 242.145 60.5785 -89.9395 -496.59 273.404 -129.013 101.649 PRESSAVG: 424250 -63.3275 35.2304 130.666 -39.3121 -23.4382 -418.094 -51.7679 55.2882 61.8757 GPRESSAVG: 424250 -50.0135 24.6152 140.112 -23.0241 -28.8646 -419.743 -48.3564 48.2834 61.0044 ENERGY: 424250 2742.3690 12013.1058 6367.9818 228.1043 -122462.4245 1771.9343 714.2184 0.0000 30760.9144 -67863.7966 299.5452 -67647.7622 -67651.8785 299.2600 122.0357 155.2849 457530.6320 -8.2967 -5.9579 TCL: membrane dimensions at step 173300: {16.4088443615 -15.2314648712} TCL: Waters to push Up: 4630 4834 4840 4900 5020 5086 5284 5416 5482 5611 5737 5740 5827 5836 5968 9858 9882 9888 9918 9927 9942 9987 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15165 15225 15240 15264 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19300 19390 19636 19711 19981 20485 20539 21124 21766 22450 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32708 34717 36642 36720 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 5809 9906 9939 10113 10188 10320 10350 10353 10371 10383 10461 10545 10590 10596 10698 10818 14913 14949 14955 15066 15102 15249 15288 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19477 19558 19678 19744 19813 19834 19861 20764 21346 22462 22579 22978 24229 24403 24487 24979 25456 25849 26110 26746 26833 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 38086 38497 38677 38833 39331 39829 39964 40126 43207 43813 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 173300 PRESSURE: 424300 48.5796 138.401 -128.742 172.103 -191.545 -301.263 -131.708 -229.343 -249.486 GPRESSURE: 424300 91.4068 82.6387 31.8918 185.942 -332.084 -251.141 -239.969 -307.119 -115.546 PRESSAVG: 424300 43.4357 1.10183 -34.5774 -34.1498 -16.2075 -216.519 -87.9952 4.28479 -53.8348 GPRESSAVG: 424300 34.8415 0.759097 -41.5535 -39.8424 -22.6273 -206.358 -94.6994 6.73056 -37.0556 ENERGY: 424300 2727.2176 11946.4135 6355.2142 253.1252 -122212.0440 1735.2648 741.6245 0.0000 30701.1060 -67752.0782 298.9628 -67535.8096 -67541.4934 299.2055 -130.8173 -118.7410 458439.6046 -8.8689 -8.2804 PRESSURE: 424350 -326.32 -604.07 -136.709 -223.214 -152.841 333.841 60.7214 -93.844 -539.366 GPRESSURE: 424350 -409.874 -575.805 -159.482 -282.96 -63.8211 460.265 -21.5792 -149.431 -472.528 PRESSAVG: 424350 -5.76472 -227.031 -243.686 -67.1337 -56.0071 50.7165 -120.149 -162.164 -145.96 GPRESSAVG: 424350 -12.9495 -226.345 -237.714 -64.0351 -54.2128 38.2212 -106.721 -156.497 -141.922 ENERGY: 424350 2778.1926 12092.2404 6328.7003 256.8658 -122370.1521 1839.5580 705.3471 0.0000 30658.4025 -67710.8455 298.5469 -67494.0623 -67502.0144 299.3122 -339.5088 -315.4076 458013.6994 -69.2440 -69.6947 TCL: membrane dimensions at step 173400: {16.3734692943 -15.2245356949} TCL: Waters to push Up: 4630 4834 4840 4900 5086 5218 5284 5416 5482 5737 5740 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19711 20485 20539 21124 21766 22450 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 40810 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 9906 9939 10113 10188 10350 10353 10383 10455 10461 10545 10590 10596 10698 10818 11082 14913 14949 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15987 16068 16077 19030 19060 19147 19195 19234 19276 19333 19357 19411 19477 19558 19678 19744 19813 19861 20764 21346 22462 22579 22978 24229 24403 24487 24979 25456 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 38086 38497 38677 38833 39331 39829 39964 40126 40234 43207 43579 43813 43846 43858 44842 44932 45253 45319 45634 46891 TCL: Reassign waters to push at step: 173400 PRESSURE: 424400 182.209 -5.4077 -100.504 397.466 2.66806 372.556 114.034 -146.542 302.156 GPRESSURE: 424400 219.862 32.0204 -32.7043 177.484 21.5576 320.377 -76.1007 -54.18 358.467 PRESSAVG: 424400 48.3948 -333.645 -281.237 114.674 -65.0953 382.066 -9.0694 -127.903 -54.9001 GPRESSAVG: 424400 53.4338 -342.872 -286.829 108.29 -61.597 384.225 -13.4551 -125.489 -65.2683 ENERGY: 424400 2684.5750 12038.4334 6299.9789 246.1476 -122356.7443 1802.0347 698.1322 0.0000 30840.2812 -67747.1613 300.3180 -67532.3318 -67530.4000 299.1243 162.3444 199.9622 457925.5580 -23.8669 -24.4772 PRESSURE: 424450 227.593 -259.016 -386.94 -123.296 -163.333 -153.797 -380.988 -180.766 492.32 GPRESSURE: 424450 195.547 -141.916 -319.474 -100.011 -1.63303 -221.719 -387.598 -298.246 447.134 PRESSAVG: 424450 -120.473 -216.859 -148.55 20.2829 37.1815 171.642 -13.8617 -119.204 58.7943 GPRESSAVG: 424450 -120.092 -215.851 -144.856 15.6712 31.7795 173.505 -16.1091 -122.048 64.2531 ENERGY: 424450 2812.0723 12005.5814 6363.7529 231.6705 -122604.4080 2041.1618 724.4636 0.0000 30753.9350 -67671.7704 299.4772 -67450.9594 -67473.7696 299.9942 185.5266 213.6825 457718.7221 -8.1656 -8.0198 TCL: membrane dimensions at step 173500: {16.420113758 -15.2504980012} TCL: Waters to push Up: 4594 4630 4834 4840 4900 5086 5284 5416 5482 5737 5740 5827 5836 5968 9852 9858 9882 9888 9918 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15165 15225 15240 15264 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19300 19390 19636 19711 20485 20539 21124 21766 22450 23452 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 34717 36642 36720 40810 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 9906 9939 10113 10188 10350 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 11082 14913 14949 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19411 19477 19558 19678 19744 19813 20764 21346 22462 22579 22978 23614 24229 24487 24979 25456 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 38086 38497 38677 38833 39331 39829 40126 43387 43579 43846 43858 44842 44932 45634 46891 TCL: Reassign waters to push at step: 173500 PRESSURE: 424500 94.8166 -112.552 -240.39 -303.791 -150.488 -549.424 -296.908 -45.5247 -156.516 GPRESSURE: 424500 125.97 -88.05 -207.431 -278.263 -74.2034 -637.323 -248.088 69.5011 -194.562 PRESSAVG: 424500 14.6076 -44.8972 -4.29717 -61.0258 20.0042 -219.634 -57.8665 101.392 40.4588 GPRESSAVG: 424500 8.95895 -40.7471 -9.67373 -58.6104 27.6089 -221.4 -47.5662 101.019 39.8624 TIMING: 424500 CPU: 4878.48, 0.0279998/step Wall: 4878.48, 0.0279998/step, 0.602773 hours remaining, 87806 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 424500 2753.7558 11858.1937 6287.4450 242.2563 -122318.7173 1841.4577 708.0677 0.0000 30990.8503 -67636.6907 301.7843 -67423.0195 -67416.1967 300.8920 -70.7291 -47.5984 458658.6271 25.0236 25.4767 PRESSURE: 424550 -333.522 264.264 -202.105 -73.9276 697.673 -80.3272 -262.907 118.783 386.414 GPRESSURE: 424550 -172.602 258.04 -114.705 -15.1531 646.338 -41.8665 -292.746 -85.9191 305.922 PRESSAVG: 424550 -56.1716 102.939 -21.0866 -212.597 -34.9696 -322.095 -80.134 136.587 -1.47185 GPRESSAVG: 424550 -46.9399 112.595 -14.7863 -204.925 -36.9214 -322.013 -73.5724 130.998 -9.81679 ENERGY: 424550 2768.2205 12035.6679 6316.6333 221.2212 -122553.6247 2028.7917 713.5414 0.0000 30955.5533 -67513.9955 301.4405 -67299.6403 -67293.3802 300.6929 250.1886 259.8859 457847.9385 -30.8710 -31.2260 TCL: membrane dimensions at step 173600: {16.3901213938 -15.2413472749} TCL: Waters to push Up: 4630 4834 4840 4900 5086 5284 5416 5422 5482 5713 5737 5740 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19300 19390 19636 19711 20485 20539 21124 21766 22450 23452 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30867 30921 30945 34717 36720 40810 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 9906 9939 10113 10188 10350 10353 10371 10383 10461 10509 10545 10590 10596 10698 10818 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19411 19558 19678 19744 19813 20764 21346 22462 22579 22978 23614 24229 24403 24487 24979 25456 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 38086 38497 38677 38833 39331 39829 40126 43207 43387 43579 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 173600 PRESSURE: 424600 -89.7928 149.681 -304.037 164.9 -654.51 -111.743 -333.749 -379.707 -111.666 GPRESSURE: 424600 -84.3153 206.229 -262.473 152.55 -544.519 -174.277 -228.863 -318.377 -135.217 PRESSAVG: 424600 22.1932 112.394 -178.532 -70.1144 27.5117 -165.587 -273.638 -255.438 116.092 GPRESSAVG: 424600 14.378 116.828 -186.554 -77.335 23.3867 -156.977 -277.711 -251.852 127.181 ENERGY: 424600 2699.6550 11913.5337 6363.3754 240.4091 -122009.0653 1673.3063 716.2003 0.0000 30775.2519 -67627.3336 299.6848 -67410.8065 -67415.2286 300.2482 -285.3230 -254.6837 457395.0639 55.2657 54.9820 PRESSURE: 424650 10.5848 -31.8074 -516.611 251.34 173.08 -64.3268 -400.461 -355.617 499.231 GPRESSURE: 424650 143.399 -3.97343 -478.587 353.488 205.961 -42.5077 -275.42 -392.407 453.381 PRESSAVG: 424650 76.2835 -25.4708 -349.797 163.758 -86.6558 -109.861 -272.142 -364.552 45.5205 GPRESSAVG: 424650 76.6457 -23.5115 -336.649 162.807 -81.7072 -117.105 -272.652 -370.719 42.132 ENERGY: 424650 2734.0649 12000.7249 6279.4995 243.7969 -122583.6540 1970.7400 707.6619 0.0000 30961.3199 -67685.8461 301.4967 -67472.4149 -67468.1114 299.7310 227.6318 267.5804 456467.6446 11.7161 12.3568 TCL: membrane dimensions at step 173700: {16.3613187563 -15.277918811} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5284 5416 5422 5482 5713 5737 5740 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19270 19300 19390 19636 19711 20485 20539 21124 21766 23800 25804 25852 25921 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 34717 36720 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4681 4702 4771 4948 4966 5158 5662 9906 9939 10113 10122 10188 10350 10353 10371 10383 10455 10461 10509 10545 10590 10596 10698 10818 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15849 16068 16077 16083 19030 19060 19147 19234 19276 19357 19558 19678 19744 19813 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 38086 38497 38677 38833 39331 39829 40126 40234 43207 43579 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 173700 PRESSURE: 424700 -122.351 -215.043 -57.0853 135.34 135.857 113.172 -109.748 -61.3211 352.794 GPRESSURE: 424700 -12.1542 -182.964 -63.7333 46.4502 162.354 44.8141 -12.205 -89.0371 325.855 PRESSAVG: 424700 -89.9979 -58.8656 -21.2326 279.977 28.132 -24.6681 40.224 -275.257 34.8755 GPRESSAVG: 424700 -87.2395 -60.5723 -28.3103 282.653 25.4605 -26.5749 31.1016 -271.417 33.374 ENERGY: 424700 2713.8221 12069.5290 6363.8369 252.0301 -122484.5995 1878.4384 735.1109 0.0000 30903.8021 -67568.0299 300.9366 -67353.7465 -67353.7273 300.5246 122.0998 158.6851 456840.5805 -8.9968 -9.4683 PRESSURE: 424750 159.183 -314.627 155.344 -199.248 222.9 233.901 -209.864 204.852 240.149 GPRESSURE: 424750 188.507 -184.48 168.582 -189.052 259.251 164.867 -184.669 248.197 239.123 PRESSAVG: 424750 -81.7149 -283.724 95.7416 -41.3965 43.3085 156.517 -137.337 132.77 -49.2599 GPRESSAVG: 424750 -86.1896 -277.96 97.8776 -37.9528 42.4793 160.289 -141.084 125.685 -46.2873 ENERGY: 424750 2720.4017 11975.1520 6363.0214 261.3362 -122430.4094 1923.7670 705.5719 0.0000 30747.0216 -67734.1376 299.4099 -67520.7230 -67514.8840 299.3647 207.4107 228.9604 456740.8995 -29.2221 -29.9992 TCL: membrane dimensions at step 173800: {16.3831679298 -15.3305532028} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5284 5416 5422 5482 5737 5740 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19132 19300 19390 19636 19711 20485 20539 21124 21766 23800 25804 25852 25921 26512 27220 27916 28159 28291 28861 28984 29017 30867 30921 30945 32819 34717 36720 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4681 4702 4771 4948 4966 5158 5662 9906 9939 10113 10188 10350 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19477 19558 19678 19744 19813 19861 20764 21346 22462 22579 22978 23614 24229 24403 24979 25456 25732 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39331 39829 40126 40234 43579 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 173800 PRESSURE: 424800 615.911 -68.7109 407.617 -183.318 102.83 0.0675715 -37.634 -29.1413 685.236 GPRESSURE: 424800 607.042 74.4263 458.254 -111.044 131.713 -72.3759 -139.005 68.9566 749.152 PRESSAVG: 424800 44.6162 -128.046 433.374 -150.714 12.3864 110.475 21.9947 139.334 25.3477 GPRESSAVG: 424800 36.5365 -127.097 436.449 -160.36 19.5741 111.834 24.3633 145.714 23.0947 ENERGY: 424800 2771.1702 11980.5603 6340.5457 276.0466 -122128.5134 1756.5576 694.3509 0.0000 30734.2327 -67575.0494 299.2854 -67359.6533 -67365.8616 299.8544 467.9926 495.9694 456357.3843 27.4501 26.4017 PRESSURE: 424850 42.1809 -12.4626 -149.319 -240.349 104.659 137.645 -270.338 -110.355 -329.779 GPRESSURE: 424850 116.06 -89.2881 -154.837 -210.648 160.815 47.1294 -99.5595 -60.3159 -398.003 PRESSAVG: 424850 89.1383 97.1858 299.709 -141.426 -35.3012 80.6715 -27.3567 -60.8414 47.768 GPRESSAVG: 424850 91.2902 94.1009 297.634 -151.988 -39.5427 86.4771 -37.3251 -62.2561 50.1469 ENERGY: 424850 2739.2263 11952.9366 6348.1870 250.3039 -122077.2862 1699.3770 721.9631 0.0000 30778.1148 -67587.1775 299.7127 -67373.1815 -67371.7360 300.2901 -60.9798 -40.3757 456795.8617 33.8684 33.9648 TCL: membrane dimensions at step 173900: {16.389285289 -15.334335399} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5284 5416 5422 5482 5611 5737 5740 5827 5836 5968 9858 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15165 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19711 20485 20539 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30867 30921 30945 32819 34717 36720 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4681 4702 4771 4948 4966 5158 5323 5662 5809 9906 9939 10113 10188 10350 10353 10371 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19276 19333 19357 19558 19678 19744 19813 19861 20764 21346 22462 22579 22978 23614 24229 24487 24979 25456 25732 25849 26110 26746 27346 27514 28519 30876 30882 32765 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39331 39829 40126 40234 43207 43579 43813 43846 43858 44842 44932 45253 45319 45634 46891 TCL: Reassign waters to push at step: 173900 PRESSURE: 424900 334.446 -446.473 -621.122 -332.67 -252.065 236.243 -276.338 135.047 136.364 GPRESSURE: 424900 457.434 -443.886 -583.726 -316.497 -309.831 248.461 -166.943 139.108 139.443 PRESSAVG: 424900 46.5323 10.1302 -235.45 -38.7991 56.662 72.7147 -91.7157 -137.544 3.90643 GPRESSAVG: 424900 47.301 7.98865 -234.706 -30.9297 59.0408 63.2642 -80.8394 -139.241 4.29955 ENERGY: 424900 2763.0983 11955.4223 6365.0090 263.8723 -122228.0087 1728.8003 726.0737 0.0000 30913.7175 -67512.0153 301.0332 -67296.3913 -67302.5461 300.3065 72.9151 95.6820 457078.7038 35.7002 36.8805 PRESSURE: 424950 -113.831 -499.737 -1.17874 -182.291 182.407 -414.372 430.99 -59.8892 -441.594 GPRESSURE: 424950 -125.295 -495.719 38.4186 -154.568 255.162 -355.715 512.5 -64.6976 -413.219 PRESSAVG: 424950 -119.743 -342.823 -253.255 -91.5228 -79.1749 -137.536 189.065 -62.1858 -70.3117 GPRESSAVG: 424950 -121.897 -340.259 -241.589 -90.9322 -84.1643 -142.837 187.629 -50.5927 -60.4493 ENERGY: 424950 2757.4791 11844.4961 6380.0655 245.9269 -122084.4089 1686.8606 727.1369 0.0000 30850.2315 -67592.2123 300.4149 -67376.9334 -67379.2445 300.3953 -124.3393 -94.4507 457041.3071 -89.7433 -88.8370 TCL: membrane dimensions at step 174000: {16.3565685965 -15.3490610686} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5218 5284 5416 5422 5482 5611 5737 5740 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15165 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19300 19390 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30867 30921 30945 34717 36720 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4681 4702 4771 4948 4966 5158 5323 5662 9906 9939 10113 10188 10350 10353 10371 10383 10455 10461 10545 10590 10596 10617 10698 10818 14913 14949 14955 15066 15249 15288 15396 15471 15486 15489 15522 15615 15618 15825 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19477 19558 19678 19744 19813 19861 20764 21346 22315 22462 22579 22978 23614 24229 24403 24487 24979 25456 25849 26110 27346 27514 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37606 38086 38497 38677 38833 39331 39829 40126 40234 43207 43579 43846 43858 44842 44932 45253 45319 45634 TCL: Reassign waters to push at step: 174000 WRITING COORDINATES TO DCD FILE AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 425000 -293.912 -1.36462 338.161 80.9175 -64.5549 -706.58 60.4776 -132.449 -217.941 GPRESSURE: 425000 -281.168 -22.1173 201.531 58.2478 -125.422 -632.45 190.502 -248.804 -166.969 PRESSAVG: 425000 69.0527 -210.14 244.867 -60.1149 68.2674 -555.733 319.277 -77.4349 22.9742 GPRESSAVG: 425000 61.4912 -208.277 232.44 -60.1691 78.5279 -556.694 319.947 -89.2861 14.6167 TIMING: 425000 CPU: 4892.46, 0.027957/step Wall: 4892.46, 0.027957/step, 0.597969 hours remaining, 88084 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 425000 2791.6378 12039.5963 6384.7790 257.0383 -122352.1842 1743.9633 712.9661 0.0000 30694.2508 -67727.9527 298.8960 -67510.9961 -67521.5675 300.2452 -192.1358 -191.1864 456874.4165 53.4314 51.5453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 PRESSURE: 425050 66.3068 -335.145 386.226 -243.512 136.371 -144.57 -140.455 177.176 -212.796 GPRESSURE: 425050 115.158 -378.723 397.616 -377.997 87.9554 -200.647 -105.954 160.746 -148.275 PRESSAVG: 425050 8.50339 -388.998 429.526 -289.466 138.994 -539.518 -51.0016 -34.3809 42.7094 GPRESSAVG: 425050 9.87431 -390.26 431.932 -296.488 137.119 -528.499 -57.9449 -36.4044 50.9759 ENERGY: 425050 2782.3348 11951.5797 6367.1256 252.7830 -122426.8823 1848.2037 740.1312 0.0000 30819.4782 -67665.2460 300.1155 -67451.5908 -67452.8877 299.6604 -3.3727 18.2794 456636.3859 63.4023 65.9897 TCL: membrane dimensions at step 174100: {16.4102631923 -15.3071195218} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5218 5284 5416 5422 5482 5737 5740 5827 5836 5968 9852 9858 9888 9918 9927 9942 9987 10047 10050 10062 10140 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15051 15165 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19711 19981 20539 20545 21124 21766 22450 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30867 30921 30945 32819 34717 36720 40810 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4681 4702 4771 4948 4966 5158 5323 5662 9855 9906 9939 10113 10122 10188 10350 10353 10371 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 14913 14949 14955 15066 15102 15249 15288 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19477 19558 19678 19744 19813 19861 20764 21346 22315 22462 22579 22978 23614 24229 24403 24979 25456 25849 26110 26746 27346 27514 28519 30876 30882 32765 32807 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39331 39829 40126 40234 43207 43579 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 174100 PRESSURE: 425100 222.353 -323.063 186.359 -344.39 -50.8354 -77.0362 -207.68 -292.477 388.291 GPRESSURE: 425100 261.153 -309.854 104.236 -391.803 12.3605 -199.957 -175.778 -387.375 309.551 PRESSAVG: 425100 -94.2629 -345.758 278.028 -333.69 -51.8189 -240.045 -197.457 -169.994 4.42225 GPRESSAVG: 425100 -94.1949 -351.281 272.807 -331.243 -48.4325 -246.693 -191.853 -170.952 1.77139 ENERGY: 425100 2811.1695 11821.3274 6340.9782 239.9975 -122162.1717 1805.8870 706.1155 0.0000 30746.4506 -67690.2460 299.4043 -67475.6267 -67479.1536 300.3540 186.6030 194.3548 456386.8680 -47.2198 -46.9520 PRESSURE: 425150 -37.86 -277.636 -152.416 -201.535 811.373 193.02 -97.1445 -255.428 289.213 GPRESSURE: 425150 -1.49768 -231.023 -175.107 -100.218 736.794 164.692 -225.346 -213.972 439.794 PRESSAVG: 425150 118.318 -271.01 -166.734 -253.707 -25.1466 56.1669 -348.415 -340.444 -86.2656 GPRESSAVG: 425150 123.043 -265.343 -160.545 -258.675 -17.9607 55.441 -344.776 -341.438 -94.1635 ENERGY: 425150 2755.6616 11891.3455 6350.0413 254.1323 -122134.6835 1737.9883 747.6824 0.0000 30763.1033 -67634.7288 299.5665 -67420.5752 -67424.7129 299.3814 354.2421 391.6967 455731.2774 2.3020 3.6395 TCL: membrane dimensions at step 174200: {16.3992599593 -15.2692339778} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5086 5284 5416 5482 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19636 19711 19981 20539 20545 21124 21766 22450 23800 25804 25852 25921 26512 27220 27916 28159 28861 28984 29017 30702 30867 30921 30945 32819 34717 36642 36720 40735 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4681 4702 4771 4948 4966 5158 5323 5662 9855 9906 9939 10113 10188 10371 10383 10455 10461 10545 10590 10596 10617 10698 10818 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15489 15522 15615 15618 15711 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19477 19558 19678 19744 19813 19861 20764 21346 22315 22462 22579 22978 23614 24229 24403 24979 25456 25849 26110 26746 27346 28519 30876 30882 32765 32807 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39331 39829 40126 43207 43813 43846 43858 44842 45253 45319 45634 46891 TCL: Reassign waters to push at step: 174200 PRESSURE: 425200 -244.819 -75.0478 -296.413 -16.6516 456.219 -3.32135 153.219 -425.209 -96.1679 GPRESSURE: 425200 -282.984 112.897 -223.286 -140.796 482.709 44.423 220.753 -527.822 -27.803 PRESSAVG: 425200 29.5875 -193.114 -277.342 -140.844 128.487 178.877 35.2917 -302.391 -81.982 GPRESSAVG: 425200 26.7844 -188.059 -282.253 -145.643 122.481 191.181 31.1965 -304.179 -74.1007 ENERGY: 425200 2776.0391 11927.8381 6291.5379 289.6373 -122119.4593 1732.4198 720.8622 0.0000 30724.4380 -67656.6871 299.1900 -67441.3272 -67448.6269 300.3870 38.4107 57.3075 456077.3503 25.3643 25.0549 PRESSURE: 425250 -227.476 38.6824 -356.349 54.4947 22.9492 -115.922 -7.83839 -223.191 -476.483 GPRESSURE: 425250 -140.475 -24.5659 -247.407 -1.0088 -17.6443 -30.5194 37.7133 -274.225 -458.452 PRESSAVG: 425250 9.27028 71.3487 -193.586 106.592 -65.7957 47.232 220.949 -236.702 -59.4996 GPRESSAVG: 425250 9.9875 68.1611 -199.664 106.573 -63.5653 37.4945 224.835 -246.227 -61.195 ENERGY: 425250 2820.8727 11909.9583 6338.2274 237.6278 -122421.9217 1714.0219 725.7164 0.0000 30943.1242 -67732.3730 301.3195 -67517.7825 -67521.4279 300.4321 -227.0032 -205.5237 455907.6506 -38.6750 -38.2576 TCL: membrane dimensions at step 174300: {16.3874912551 -15.2712915052} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5086 5218 5284 5416 5482 5611 5737 5740 5827 5836 5905 5968 9858 9882 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19300 19390 19636 19711 19981 20485 20539 20545 21124 21766 22450 23800 25804 25852 25921 26512 27916 28159 28291 28984 29017 30702 30867 30921 30945 32819 34717 36720 42922 43930 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4681 4702 4771 4948 4966 5158 5323 5662 9906 9945 10113 10122 10188 10350 10353 10371 10383 10461 10545 10590 10596 10698 10818 14913 14949 14955 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15711 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19477 19558 19678 19744 19813 19861 20764 21346 22315 22462 22579 22978 24229 24403 24979 25456 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39109 39829 40126 43813 43846 43858 44842 44932 45253 45319 45634 46891 TCL: Reassign waters to push at step: 174300 PRESSURE: 425300 -370.801 217.985 72.8183 265.671 258.605 -191.956 106.96 -81.4697 -131.91 GPRESSURE: 425300 -256.647 66.5065 80.1725 341.057 257.904 -146.332 62.6111 -2.24401 -166.84 PRESSAVG: 425300 14.8635 71.3218 -329.41 76.8042 62.4424 42.9303 -104.267 2.63749 -16.508 GPRESSAVG: 425300 20.135 75.4611 -321.775 64.0081 61.1733 45.4996 -96.8403 10.0831 -16.3964 ENERGY: 425300 2777.4070 11874.4408 6344.1612 243.3925 -122081.1252 1523.2312 747.6912 0.0000 30899.3670 -67671.4343 300.8934 -67460.9445 -67450.9518 300.7169 -81.3689 -55.1946 456185.1737 20.2660 21.6373 PRESSURE: 425350 269.967 18.2663 213.367 117.97 -148.733 330.677 -126.63 261.941 -204.322 GPRESSURE: 425350 257.084 13.6579 212.219 84.915 -65.303 244.362 -83.8909 98.7991 -180.411 PRESSAVG: 425350 -11.8904 -42.3978 -42.2497 8.00793 -141.6 29.7913 -226.69 127.931 90.0947 GPRESSAVG: 425350 -16.0921 -48.551 -35.8841 32.6503 -138.603 20.4128 -237.956 115.052 85.3479 ENERGY: 425350 2747.0103 11873.6311 6386.7433 255.6566 -122017.0800 1520.8248 735.0888 0.0000 30751.5543 -67746.5708 299.4540 -67534.0134 -67531.5911 300.1306 -27.6959 3.7899 456108.4957 -21.1320 -23.1156 TCL: membrane dimensions at step 174400: {16.3924993275 -15.2548825729} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5020 5284 5416 5482 5611 5737 5740 5827 5836 5905 5968 9858 9882 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19300 19390 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30867 30945 32708 34717 36642 36720 42922 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4681 4702 4771 4948 4966 5158 5323 5662 5809 9855 9906 10113 10188 10350 10353 10371 10383 10455 10461 10545 10590 10596 10623 10698 10818 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15849 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19477 19558 19678 19744 19813 19834 19861 20764 21346 22315 22462 22579 22978 24229 24403 24487 24979 25456 25849 26110 27346 27514 28519 30876 30882 32765 32855 34726 34732 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 43813 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 174400 PRESSURE: 425400 67.1632 87.7686 165.55 227.51 -461.296 242.419 -271.206 280.342 287.513 GPRESSURE: 425400 137.194 -51.4831 90.5691 234.135 -496.652 151.044 -324.393 350.649 344.814 PRESSAVG: 425400 -75.9351 109.275 224.706 225.503 -8.95911 9.80821 -205.888 -58.641 31.9574 GPRESSAVG: 425400 -72.207 104.352 219.845 223.54 -15.8355 6.61771 -193.528 -53.764 33.5485 ENERGY: 425400 2775.8764 12029.8698 6304.6330 250.6747 -122332.4947 1677.6342 743.1170 0.0000 30819.0864 -67731.6033 300.1117 -67512.6828 -67529.6043 299.6351 -35.5401 -4.8813 456603.0594 -17.6456 -18.1647 PRESSURE: 425450 -33.8125 -357.046 72.6486 97.0675 -120.86 -36.4916 98.0053 -95.0864 -419.742 GPRESSURE: 425450 -37.0523 -400.673 38.6916 144.853 -84.6707 49.5951 204.806 -193.932 -407.255 PRESSAVG: 425450 10.2923 -134.328 137.623 164.17 36.6711 -5.28949 -87.5532 33.2074 -61.5925 GPRESSAVG: 425450 8.48156 -130.169 150.521 171.107 41.2885 1.71761 -91.6038 38.1776 -56.717 ENERGY: 425450 2707.5523 11907.7904 6426.0185 256.8344 -122034.2115 1601.1705 751.4857 0.0000 30630.2346 -67753.1250 298.2726 -67541.3770 -67531.6135 299.1164 -191.4716 -176.3260 457298.1386 -4.8764 -2.3157 TCL: membrane dimensions at step 174500: {16.4200281827 -15.2908417066} TCL: Waters to push Up: 4630 4768 4834 4840 5218 5284 5416 5482 5737 5740 5827 5836 5905 5968 9858 9882 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19132 19300 19390 19711 19981 20485 20539 20545 21124 21766 22450 23800 25804 25852 25921 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30945 32708 32819 34717 36642 36720 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4681 4702 4771 4948 4966 5158 5323 5662 5809 9855 9906 10113 10188 10350 10353 10371 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15102 15150 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15849 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19477 19558 19678 19744 19813 19861 20764 21346 22315 22462 22579 22978 24229 24403 24979 25456 25849 26110 27346 28519 30792 30876 30882 32765 32807 32855 34726 34732 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 174500 PRESSURE: 425500 66.6641 -256.916 -290.82 198.614 91.1018 23.9728 -64.7204 -81.7816 428.098 GPRESSURE: 425500 115.77 -406.477 -234.866 246.212 93.8423 -125.484 43.1991 -161.311 424.562 PRESSAVG: 425500 71.2238 -258.299 -136.381 250.831 -76.7548 -124.53 51.0543 -175.9 -36.6698 GPRESSAVG: 425500 72.6105 -263.703 -134.089 240.618 -73.422 -141.225 46.3295 -178.243 -41.5131 TIMING: 425500 CPU: 4906.47, 0.0280228/step Wall: 4906.47, 0.0280228/step, 0.595484 hours remaining, 87788 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 425500 2809.7517 11928.7534 6344.1885 259.9964 -122238.7536 1754.0445 747.2341 0.0000 30809.7536 -67585.0314 300.0208 -67367.0291 -67380.8229 299.4172 195.2879 211.3914 456928.7045 -14.0669 -14.1082 PRESSURE: 425550 -18.3672 -41.2705 -366.305 109.191 46.3402 -254.86 -389.117 -182.73 330.615 GPRESSURE: 425550 76.7498 2.3491 -485.743 208.505 103.906 -328.038 -254.607 -161.665 231.468 PRESSAVG: 425550 -37.8869 -259.866 -43.5517 73.0907 49.6197 -73.0534 78.0284 -75.0132 -67.4194 GPRESSAVG: 425550 -40.5533 -263.123 -51.7716 91.0453 57.7944 -68.7078 81.0988 -78.0937 -71.9853 ENERGY: 425550 2766.6748 12006.7394 6348.2305 246.3308 -122308.3004 1734.8623 735.2605 0.0000 30755.3766 -67714.8255 299.4913 -67499.6347 -67502.0951 299.9599 119.5293 137.3746 457321.2565 -18.5622 -18.2481 TCL: membrane dimensions at step 174600: {16.4766499477 -15.3053751685} TCL: Waters to push Up: 4630 4768 4834 4840 5284 5416 5482 5737 5740 5827 5836 5905 5968 9858 9882 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19132 19300 19390 19711 20485 20539 20545 21124 21766 22450 23452 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30945 32819 34717 36642 36720 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4681 4702 4771 4948 4966 5158 5662 9855 9906 9939 10113 10122 10350 10353 10371 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 16068 16077 19030 19060 19147 19195 19234 19276 19357 19477 19558 19678 19744 19813 19861 20764 21346 22315 22462 22579 22978 24229 24403 24979 25732 25849 26110 27346 28519 30876 30882 32765 32807 32855 34726 34732 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39331 39829 43846 43858 44842 44932 45094 45253 45319 45634 46891 TCL: Reassign waters to push at step: 174600 PRESSURE: 425600 -329.785 27.7754 -199.323 -224.297 122.384 195.876 -193.037 302.67 -380.218 GPRESSURE: 425600 -308.028 -124.055 -231.787 -207.639 74.0564 82.8891 -298.566 389.139 -288.255 PRESSAVG: 425600 -43.0099 -1.73835 -167.545 -68.4761 -104.363 -5.80396 -216.297 79.6811 -39.4789 GPRESSAVG: 425600 -46.1892 -8.19088 -170.601 -76.9913 -112.796 3.81516 -219.502 87.9403 -31.3241 ENERGY: 425600 2717.9533 11933.5786 6272.1614 259.3113 -122144.0299 1663.5916 725.9515 0.0000 30768.1171 -67803.3652 299.6153 -67592.1903 -67580.3992 299.0803 -195.8729 -174.0755 457743.1338 -62.2839 -63.4366 PRESSURE: 425650 -277 -129.796 -519.477 -296.873 338.908 20.4737 -190.669 170.163 506.343 GPRESSURE: 425650 -137.567 0.111021 -595.929 -69.4391 368.719 -100.019 -59.2582 68.1955 408.517 PRESSAVG: 425650 100.81 60.4377 -427.606 -158.176 62.0802 -138.857 -238.035 1.7468 76.8996 GPRESSAVG: 425650 103.405 62.2269 -429.59 -157.56 66.4688 -144.211 -235.549 -8.62653 73.3653 ENERGY: 425650 2770.8747 11938.7168 6327.7009 254.8611 -122222.1356 1727.5488 747.2338 0.0000 30660.5937 -67794.6058 298.5683 -67579.1834 -67581.0837 298.9557 189.4171 213.2231 456741.6113 79.9298 81.0797 TCL: membrane dimensions at step 174700: {16.4182889435 -15.2821058131} TCL: Waters to push Up: 4564 4594 4630 4768 4834 4840 5284 5416 5482 5737 5740 5827 5836 5905 9858 9918 9942 9987 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30834 30867 30945 34717 36642 36720 40810 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 5809 9855 9906 9939 9945 10113 10188 10350 10353 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15987 16068 16077 19030 19060 19147 19195 19234 19276 19357 19477 19558 19678 19744 19813 19834 19861 20764 21346 22315 22462 22579 22978 24229 24403 24979 25456 25849 26110 26746 27346 28519 30792 30876 30882 32765 32855 34726 34732 34780 36588 36657 36723 36850 38086 38497 38677 38833 39331 39829 39931 43207 43846 44842 44932 45253 45319 45634 46891 TCL: Reassign waters to push at step: 174700 PRESSURE: 425700 474.616 30.0092 -34.1328 68.2663 260.172 -27.6051 284.887 113.203 477.213 GPRESSURE: 425700 624.542 131.408 -63.6687 -27.4683 203.261 -114.387 248.612 42.4722 455.226 PRESSAVG: 425700 -28.6137 65.5728 -366.386 -8.35122 3.86507 -24.5698 -15.2719 100.048 35.0169 GPRESSAVG: 425700 -33.7437 69.6169 -374.32 -14.7814 3.18407 -32.9324 -1.69049 110.415 35.2666 ENERGY: 425700 2712.2004 11792.0151 6284.5130 248.4438 -122308.6704 1725.3894 750.5476 0.0000 31004.1778 -67791.3834 301.9140 -67578.1251 -67571.6831 299.1004 404.0005 427.6763 456941.3751 3.4228 1.5690 PRESSURE: 425750 -311.224 131.143 294.538 356.339 -472.676 163.678 136.478 143.838 -434.554 GPRESSURE: 425750 -187.493 149.301 163.694 406.656 -518.004 231.993 140.946 -38.2468 -413.028 PRESSAVG: 425750 -33.1445 -39.0178 -151.561 88.5558 33.5083 -54.0753 -86.1484 -9.46379 -0.146417 GPRESSAVG: 425750 -27.6621 -45.3929 -154.422 101.898 25.7988 -46.2154 -98.8588 -25.3749 2.93828 ENERGY: 425750 2789.0804 12054.8084 6342.7945 263.0229 -122058.1713 1542.1364 743.1844 0.0000 30564.0219 -67759.1224 297.6279 -67539.7449 -67554.7700 298.4189 -406.1516 -372.8419 457687.4094 0.0725 0.3583 TCL: membrane dimensions at step 174800: {16.4169356207 -15.2464462916} TCL: Waters to push Up: 4564 4594 4630 4768 4834 4840 5284 5416 5482 5737 5740 5827 5836 5905 9852 9858 9882 9918 9927 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20545 21124 21766 22450 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30921 30945 34717 36720 40810 42922 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 5809 9855 9906 9939 10113 10188 10350 10353 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15987 16068 16077 19030 19060 19147 19195 19234 19276 19357 19558 19678 19744 19861 20764 21346 22315 22462 22579 22978 24229 24979 25849 26110 26746 27346 28519 30876 30882 32765 32807 32855 34726 34732 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 43207 43846 44932 45253 45319 45634 TCL: Reassign waters to push at step: 174800 PRESSURE: 425800 423.403 -224.012 150.349 -222.611 -51.0483 -36.3484 -407.959 3.6446 3.56057 GPRESSURE: 425800 304.189 -190.278 93.1432 -171.789 52.5488 -89.7528 -388.822 8.55948 35.0507 PRESSAVG: 425800 57.1212 -13.7935 278.983 86.921 -17.2707 14.3778 -63.9099 20.9395 38.86 GPRESSAVG: 425800 55.1589 -12.8551 282.105 89.6522 -8.74173 9.13922 -51.143 20.7626 37.6765 ENERGY: 425800 2797.0835 12099.1458 6280.5850 248.7227 -122454.1955 1695.5627 729.1789 0.0000 30967.4318 -67636.4851 301.5562 -67417.9206 -67428.2024 300.0406 125.3051 130.5963 457274.8911 26.2368 28.0312 PRESSURE: 425850 126.535 -55.4762 582.285 -405.258 -110.248 -35.6849 72.4134 -70.8633 180.673 GPRESSURE: 425850 272.809 -96.8685 687.685 -412.481 -146.416 30.8513 12.6638 -194.338 179.326 PRESSAVG: 425850 -93.8362 -136.962 476.185 -308.018 -7.34594 -163.915 -130.641 -169.004 -24.7334 GPRESSAVG: 425850 -88.4861 -138.188 484.444 -309.451 -10.9202 -154.956 -143.46 -169.229 -23.0324 ENERGY: 425850 2778.3214 12128.6142 6395.6848 246.9078 -122349.1816 1855.5965 721.4363 0.0000 30701.3491 -67521.2715 298.9651 -67300.8231 -67318.0550 299.7383 65.6535 101.9063 457844.9147 -41.9719 -40.8129 TCL: membrane dimensions at step 174900: {16.4748837335 -15.2888311917} TCL: Waters to push Up: 4594 4630 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 10047 10050 10062 10110 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19300 19390 19636 19711 20485 20539 21124 21766 22450 23800 25804 25852 25921 26512 27220 27916 28159 28291 28861 28984 29017 30702 30834 30867 30945 32819 34717 36642 36720 42922 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5323 5662 5809 9855 9906 10113 10122 10188 10350 10353 10371 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19558 19678 19744 19813 20764 21346 22315 22462 22579 22978 24229 24403 24979 25849 26110 27346 28519 30876 30882 32765 32807 32855 34726 34732 34780 36588 36657 36723 38086 38497 38677 38833 39331 39829 43387 43846 44842 44932 45253 45319 45634 TCL: Reassign waters to push at step: 174900 PRESSURE: 425900 299.381 166.507 -535.696 -103.711 -125.436 -165.452 -610.297 -210.969 -380.247 GPRESSURE: 425900 290.063 213.069 -519.105 -149.753 -40.4841 -202.31 -464.222 -261.254 -352.509 PRESSAVG: 425900 -51.2698 49.1438 55.3475 -335.294 -77.4234 55.642 -228.713 -8.26835 15.8704 GPRESSAVG: 425900 -48.4733 49.3422 51.2585 -330.543 -74.7159 60.5865 -217.753 -12.4478 14.5582 ENERGY: 425900 2792.0591 12185.5933 6320.6179 250.3724 -122266.0942 1889.0895 737.4945 0.0000 30652.4380 -67438.4294 298.4889 -67218.3101 -67232.7885 300.9677 -68.7673 -34.3101 457843.7004 -37.6076 -36.2103 PRESSURE: 425950 -206.537 -549.928 -239.836 -226.911 -321.064 161.633 35.0215 264.437 -373.503 GPRESSURE: 425950 -227.832 -407.467 -195.666 -184.315 -389.666 153.577 -23.0789 234.649 -280.986 PRESSAVG: 425950 -71.9599 -174.589 -68.596 -137.661 -0.150827 -54.7749 47.0383 12.7292 26.8191 GPRESSAVG: 425950 -68.1529 -162.966 -75.8957 -143.016 -3.08608 -44.1436 46.8512 12.034 25.9118 ENERGY: 425950 2781.7534 12069.8137 6341.8895 249.3807 -121942.3724 1488.0251 769.8743 0.0000 30731.0193 -67510.6164 299.2541 -67298.0068 -67285.2499 300.5683 -300.3683 -299.4950 458233.3361 -15.0972 -15.1091 TCL: membrane dimensions at step 175000: {16.4561895361 -15.2760219459} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5284 5416 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19132 19300 19390 19570 19636 19711 20539 20545 21124 21766 22450 23800 25804 25852 25921 26512 27220 27916 28159 28291 28861 28984 29017 30702 30834 30867 30945 32819 34717 36642 36720 42922 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5323 5662 5809 9855 9906 9939 10113 10188 10353 10371 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19411 19558 19678 19744 19813 20764 21346 22315 22462 22579 22978 24229 24403 24979 25849 26110 27346 28519 30792 30876 30882 32765 32807 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39331 39829 43387 43846 44842 44932 45319 45634 TCL: Reassign waters to push at step: 175000 WRITING COORDINATES TO DCD FILE AT STEP 426000 WRITING COORDINATES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 426000 222.66 -411.45 -24.5724 105.791 150.662 37.9669 290.043 184.012 -594.913 GPRESSURE: 426000 235.059 -363.558 -136.441 79.8998 214.291 -3.87085 215.867 151.837 -591.05 PRESSAVG: 426000 62.0165 -469.548 -251.349 20.1453 -7.80627 157.295 102.799 278.636 27.1721 GPRESSAVG: 426000 52.7453 -462.667 -238.876 15.2727 -6.54125 149.946 95.4613 286.624 28.647 TIMING: 426000 CPU: 4920.52, 0.0280958/step Wall: 4920.52, 0.0280958/step, 0.593134 hours remaining, 88079 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 426000 2819.0354 12098.8647 6341.8478 261.6052 -122445.7724 1906.3057 732.1878 0.0000 30867.3035 -67418.6224 300.5812 -67204.5236 -67197.6196 300.0793 -73.8637 -47.2332 457420.3732 27.1274 24.9503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 426000 PRESSURE: 426050 111.531 -139.439 -283.483 39.2175 -353.083 -99.8527 -85.2587 8.14477 810.579 GPRESSURE: 426050 217.186 -148.735 -190.059 -144.895 -377.54 -58.109 75.2633 93.4487 784.267 PRESSAVG: 426050 -7.57465 -392.458 18.9319 -58.9701 -83.6289 -27.0521 296.341 117.05 43.5548 GPRESSAVG: 426050 -9.21919 -401.938 17.6669 -51.8772 -79.5865 -38.5593 305.515 121.394 44.1137 ENERGY: 426050 2749.8425 11893.9168 6298.7470 250.2549 -122345.3749 1927.2075 754.9153 0.0000 30938.1536 -67532.3373 301.2711 -67320.5508 -67303.9786 301.0440 189.6758 207.9708 457572.3263 -15.8829 -14.8973 TCL: membrane dimensions at step 175100: {16.4977132232 -15.3088629441} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19132 19300 19390 19432 19636 19711 20539 20545 21124 21766 22450 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30945 32819 34717 36642 36720 42922 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5323 5662 9855 9876 9906 9939 10113 10188 10353 10371 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 16032 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19411 19558 19678 19744 19813 19861 20764 21346 22315 22462 22579 22978 24229 24403 24979 25849 26110 27346 28519 30792 30876 30882 32765 32807 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39331 39829 39964 43387 43846 44932 45094 45319 45634 46891 TCL: Reassign waters to push at step: 175100 PRESSURE: 426100 425.114 -239.935 167.621 -318.564 249.257 -251.948 433.8 -375.105 521.69 GPRESSURE: 426100 570.84 -183.113 179.932 -215.077 216.968 -157.341 284.985 -412.844 420.296 PRESSAVG: 426100 -13.647 -80.8068 12.0223 -57.4496 -54.1984 -166.443 281.901 -165.384 -51.0563 GPRESSAVG: 426100 2.1321 -90.6299 9.22579 -57.3399 -59.2229 -158.874 291.899 -157.995 -59.047 ENERGY: 426100 2766.0500 11984.1795 6328.5012 251.6456 -122439.1615 1901.5265 742.5338 0.0000 30959.3260 -67505.3990 301.4773 -67294.4238 -67276.7703 300.6342 398.6870 402.7014 457199.6742 -39.6339 -38.7126 PRESSURE: 426150 -211.946 -337.295 -256.2 -512.403 -225.967 68.1718 -129.219 -163.557 -45.394 GPRESSURE: 426150 -189.489 -385.536 -158.858 -483.164 -220.831 -46.4931 -139.99 -175.432 -5.91527 PRESSAVG: 426150 29.5877 -46.2295 -195.141 -173.405 22.1683 -9.57695 -32.0744 -274.895 114.315 GPRESSAVG: 426150 28.9393 -47.9283 -187.62 -167.275 21.7121 -10.5288 -44.2395 -277.662 109.617 ENERGY: 426150 2774.5359 12046.1033 6304.5781 255.4447 -122192.2828 1626.6700 727.0764 0.0000 30860.6994 -67597.1750 300.5169 -67379.6835 -67384.7312 301.1840 -161.1021 -138.7449 457910.7097 55.3572 53.4228 TCL: membrane dimensions at step 175200: {16.5320164799 -15.3195811606} TCL: Waters to push Up: 4594 4630 4768 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9858 9882 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19636 19711 20539 20545 21124 21280 21766 22450 23473 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30834 30867 30945 32708 34717 36642 36720 42922 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4681 4702 4771 4855 4948 4966 5158 5323 5662 5809 9876 9906 9939 10113 10188 10350 10353 10371 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19411 19558 19678 19744 19813 19861 20764 21346 22315 22462 22579 22978 24229 24403 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 38086 38497 38677 38833 39829 39964 43207 43387 43846 44932 45094 45253 45319 45634 46891 TCL: Reassign waters to push at step: 175200 PRESSURE: 426200 -85.8376 -255.014 -110.322 -372.143 161.446 -72.8962 -133.862 -125.259 -443.774 GPRESSURE: 426200 -78.7786 -306.115 -91.8967 -604.645 192.091 -96.4543 -180.525 57.4201 -432.174 PRESSAVG: 426200 -50.4952 -181.856 -173.356 -353.935 -9.39491 194.138 -151.557 48.235 -57.0188 GPRESSAVG: 426200 -51.5373 -173.397 -168.696 -366.208 -10.2716 192.281 -153.373 47.2357 -53.1311 ENERGY: 426200 2765.0527 12019.9027 6393.0393 235.0738 -122273.3289 1620.4330 728.8779 0.0000 30948.0872 -67562.8623 301.3678 -67351.7823 -67332.8330 300.6303 -122.7218 -106.2872 457650.2632 -38.9696 -38.3133 PRESSURE: 426250 355.971 -315.444 -207.496 -265.457 -202.985 111.95 -249.075 276.588 -134.509 GPRESSURE: 426250 493.527 -366.288 -148.929 -262.235 -162.157 121.814 -172.413 310.72 -203.141 PRESSAVG: 426250 -21.6728 -159.106 -96.7035 -188.48 73.8493 198.945 -191.95 261.541 80.45 GPRESSAVG: 426250 -20.2443 -165.314 -94.7221 -175.783 78.8007 199.822 -187.953 266.083 76.6537 ENERGY: 426250 2824.1666 12084.8167 6342.6773 251.4018 -122384.4403 1862.4426 740.6109 0.0000 30626.8015 -67651.5228 298.2392 -67430.2251 -67449.4646 299.9691 6.1588 42.7432 458162.4018 44.2088 45.0700 TCL: membrane dimensions at step 175300: {16.5295701609 -15.3570609734} TCL: Waters to push Up: 4630 4768 4834 4840 5020 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9858 9888 9918 9927 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19132 19300 19390 19711 19981 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30945 34717 36720 41470 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4624 4651 4654 4681 4702 4771 4777 4855 4948 4966 5158 5323 5662 5809 9855 9876 9906 9939 10113 10188 10350 10353 10371 10383 10461 10545 10590 10596 10698 10821 14913 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19468 19558 19678 19717 19744 19813 19834 19861 20764 21346 22462 22579 22978 24229 24403 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36850 37606 38086 38497 38677 38833 39829 39964 43207 43387 44842 44932 45253 45319 45634 46891 TCL: Reassign waters to push at step: 175300 PRESSURE: 426300 -235.762 133.388 -117.005 -87.1489 -146.122 126.535 -79.8185 47.4292 137.659 GPRESSURE: 426300 -225.248 156.748 -169.975 -84.6998 -89.1468 10.339 -4.65674 190.716 153.641 PRESSAVG: 426300 38.1247 -117.826 -151.291 -159.279 6.21404 126.347 -147.18 175.191 -29.1179 GPRESSAVG: 426300 42.8716 -106.601 -150.415 -168.226 -0.964745 134.017 -158.87 166.932 -27.1149 ENERGY: 426300 2812.0349 11965.3182 6292.5111 240.3592 -122425.6348 1836.0993 729.6735 0.0000 30835.7471 -67713.8915 300.2739 -67497.4451 -67498.5683 299.7570 -81.4083 -53.5847 457766.9208 5.0736 4.9306 PRESSURE: 426350 -244.054 373.239 74.6013 78.8048 153.362 -143.376 138.819 72.0545 435.172 GPRESSURE: 426350 -242.063 478.92 98.376 210.737 75.8812 -193.803 100.838 -58.4738 585.912 PRESSAVG: 426350 18.5068 307.698 33.7144 30.8392 -68.8266 -172.035 75.7786 -75.7282 20.7207 GPRESSAVG: 426350 14.8084 304.736 26.5695 38.2772 -68.9252 -173.348 81.3434 -74.7017 21.4371 ENERGY: 426350 2761.9815 12029.9490 6290.8710 263.1671 -122335.9800 1875.0033 746.6701 0.0000 30710.6549 -67657.6832 299.0558 -67440.2736 -67448.6692 299.1146 114.8266 139.9100 458217.3511 -9.8664 -10.8932 TCL: membrane dimensions at step 175400: {16.4950874751 -15.3287717783} TCL: Waters to push Up: 4630 4768 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19132 19300 19390 19636 19711 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30945 32708 34717 36642 42922 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4855 4897 4948 4966 5158 5323 5662 5809 9876 9906 9939 10101 10113 10188 10353 10371 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 14994 15066 15150 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15711 15825 15987 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19558 19678 19717 19813 19834 19861 20764 21346 22315 22462 22579 22978 24229 24403 24979 25393 25849 26110 27346 28519 30792 30876 30882 30897 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 39964 43207 43387 43846 44842 44932 45094 45634 46891 TCL: Reassign waters to push at step: 175400 PRESSURE: 426400 -512.53 -188.717 399.29 -50.4645 -617.594 218.798 353.24 130.25 -209.093 GPRESSURE: 426400 -507.557 -275.921 494.273 -174.039 -496.794 229.149 350.245 136.24 -300.226 PRESSAVG: 426400 49.6598 68.3655 113.705 -53.9548 -9.19867 -257.582 179.369 -173.104 29.8658 GPRESSAVG: 426400 39.5104 69.2986 110.761 -57.0188 3.86707 -255.15 176.991 -172.716 30.3535 ENERGY: 426400 2821.4149 11989.9089 6318.1340 243.6184 -122183.8897 1629.7244 725.3802 0.0000 30871.4596 -67584.2493 300.6217 -67367.6946 -67371.0124 300.2702 -446.4056 -434.8588 458142.5156 23.4423 24.5770 PRESSURE: 426450 131.586 -674.947 18.777 -169.715 139.024 307.21 133.103 90.7891 822.137 GPRESSURE: 426450 196.637 -587.002 73.5008 -196.124 75.5734 184.75 -30.5243 204.37 864.234 PRESSAVG: 426450 -9.54414 -473.41 126.924 -143.058 -39.6962 202.721 116.775 45.482 -9.45027 GPRESSAVG: 426450 2.28461 -466.317 127.54 -147.705 -48.3248 202.246 114.237 55.9801 -16.5879 ENERGY: 426450 2749.0937 11986.9711 6380.8256 246.0186 -122532.5439 2026.1900 746.5654 0.0000 30798.5085 -67598.3710 299.9113 -67380.1994 -67387.5910 300.4775 364.2490 378.8146 458235.6375 -19.5635 -20.8760 TCL: membrane dimensions at step 175500: {16.4542750775 -15.329221888} TCL: Waters to push Up: 4630 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 9858 9888 9918 9927 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19132 19300 19390 19636 19711 20539 20545 21124 21280 21766 22450 23800 25804 25852 25921 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30945 32819 34717 36642 36720 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4855 4948 5158 5323 5632 5662 5809 9876 9906 9939 10113 10188 10350 10353 10371 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 14994 15066 15102 15150 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19411 19558 19678 19717 19744 19813 19861 20764 21346 22315 22462 22579 23905 24229 24403 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 38086 38497 38677 38833 39829 43207 43387 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 175500 PRESSURE: 426500 -321.892 -562.072 -132.299 -112.299 -90.296 564.761 76.0715 236.383 -40.3553 GPRESSURE: 426500 -305.786 -646.035 -28.6933 -188.165 -157.588 486.263 2.54497 184.555 91.2735 PRESSAVG: 426500 -20.1874 -537.417 -80.8575 -47.9672 -20.5198 441.977 111.154 178.66 18.0085 GPRESSAVG: 426500 -28.5033 -548.176 -76.9925 -42.6978 -20.6723 440.863 114.091 172.97 34.9642 TIMING: 426500 CPU: 4934.48, 0.0279137/step Wall: 4934.48, 0.0279137/step, 0.585413 hours remaining, 87846 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 426500 2826.0843 11958.3390 6366.6717 260.8471 -122186.6786 1663.2548 726.6481 0.0000 30837.6564 -67547.1772 300.2925 -67330.2139 -67333.2434 299.8918 -150.8479 -124.0337 458060.5069 -7.5662 -4.7371 PRESSURE: 426550 -62.2289 -325.264 18.2259 -190.291 -208.299 67.2819 254.621 -191.993 -114.482 GPRESSURE: 426550 -53.6434 -204.599 -15.4636 -79.6545 -173.658 84.5595 73.5325 -61.1791 -78.5675 PRESSAVG: 426550 -54.9684 -338.149 -124.372 -48.1141 -11.5964 369.055 149.706 60.9344 9.09198 GPRESSAVG: 426550 -54.0517 -328.159 -120.016 -40.4334 -4.02484 367.418 143.53 53.4462 -4.39573 ENERGY: 426550 2683.4929 11966.1640 6378.8669 240.9391 -122057.5280 1616.0585 751.0931 0.0000 30850.6215 -67570.2920 300.4187 -67356.1268 -67348.1698 299.5427 -128.3366 -101.9562 458229.3729 -19.1576 -20.8241 TCL: membrane dimensions at step 175600: {16.4281851104 -15.3165199154} TCL: Waters to push Up: 4630 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16221 18952 19132 19300 19390 19636 19711 20539 20545 21124 21280 21766 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30945 34717 36642 36720 42922 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4897 4948 5158 5323 5662 5809 9876 9906 9939 9945 10113 10188 10350 10353 10383 10461 10545 10590 10596 10623 10698 10752 10818 10821 14913 14949 14955 14994 15066 15102 15150 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19558 19678 19717 19744 19813 19834 19861 20764 21346 22462 22579 23905 24229 24403 24979 25849 26110 27346 27514 28519 30792 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 39964 43207 43387 43846 43858 44842 44932 45094 45319 45634 46891 TCL: Reassign waters to push at step: 175600 PRESSURE: 426600 -336.606 241.664 -280.359 141.934 -217.116 -148.577 0.942512 -245.288 307.522 GPRESSURE: 426600 -350.479 45.9392 -239.204 178.134 -166.556 -89.7432 46.1224 -235.45 345.507 PRESSAVG: 426600 -7.48622 -172.298 -196.589 -193.65 -19.4012 65.1948 118.876 -80.9662 13.978 GPRESSAVG: 426600 -2.9478 -169.256 -204.862 -208.53 -21.971 66.9668 122.505 -79.7956 14.2484 ENERGY: 426600 2783.5024 11993.3335 6358.3518 239.3177 -122516.0274 2036.6917 741.6628 0.0000 30963.4745 -67399.6930 301.5177 -67182.4124 -67187.6776 299.9283 -82.0666 -57.1761 457791.8140 -4.3031 -3.5568 PRESSURE: 426650 22.2047 -225.906 -438.471 -22.7119 -420.749 -86.8084 -152.708 -144.921 -95.6732 GPRESSURE: 426650 87.047 -127.799 -405.19 102.397 -414.653 50.4818 -170.565 -94.1242 -95.4931 PRESSAVG: 426650 -30.4012 42.6115 -229.769 21.1285 6.57188 -152.066 41.9119 -242.546 -39.5014 GPRESSAVG: 426650 -32.4369 43.0221 -216.041 29.4705 8.32705 -153.316 35.9618 -237.805 -38.6031 ENERGY: 426650 2736.1514 12101.7369 6351.5661 261.1388 -122284.9937 1768.9269 738.2913 0.0000 30806.4068 -67520.7756 299.9882 -67304.7325 -67305.5564 301.0308 -164.7393 -141.0330 458242.3684 -21.1102 -20.9043 TCL: membrane dimensions at step 175700: {16.4596768637 -15.3613334708} TCL: Waters to push Up: 4630 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30945 32708 34717 36642 36720 42922 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5158 5662 5809 9855 9906 9939 10113 10188 10350 10353 10383 10461 10509 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19411 19468 19558 19678 19744 19813 19834 19861 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 27514 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 43207 43387 43813 43846 43858 44932 45634 46891 TCL: Reassign waters to push at step: 175700 PRESSURE: 426700 410.835 -287.964 -339.241 -78.0697 -106.057 31.3795 -314.866 158.089 -88.0757 GPRESSURE: 426700 460.564 -367.803 -354.626 -143.149 -127.245 27.6065 -387.595 216.894 -70.1795 PRESSAVG: 426700 49.2651 -92.9336 -357.18 169.244 66.7533 -103.249 -165.917 -66.1947 15.6879 GPRESSAVG: 426700 48.4814 -88.3056 -361.032 160.505 66.1886 -100.416 -164.05 -73.2342 17.7412 ENERGY: 426700 2757.5708 11963.7918 6374.6212 244.6004 -122218.6754 1818.6151 734.1437 0.0000 30861.4141 -67463.9185 300.5238 -67249.2958 -67245.6959 300.4189 72.2340 87.7132 457941.7829 43.9021 44.1371 PRESSURE: 426750 73.4912 -119.186 97.6873 -220.7 100.878 -139.454 -61.7624 -63.3701 -96.6451 GPRESSURE: 426750 84.9236 -72.1704 42.2844 -105.697 114.564 -289.834 -87.9732 -125.124 -75.8669 PRESSAVG: 426750 -13.6261 0.711775 -79.1161 101.517 36.3458 -83.8452 -151.689 19.3456 9.84488 GPRESSAVG: 426750 -7.98082 -8.44884 -86.4872 108.806 33.4619 -90.7349 -151.951 12.8258 11.5585 ENERGY: 426750 2813.8206 11985.7216 6377.6499 263.0873 -122073.8317 1697.5805 746.4231 0.0000 30722.9441 -67466.6046 299.1754 -67249.3683 -67259.8567 300.0497 25.9079 41.2070 458270.4453 10.8549 12.3465 TCL: membrane dimensions at step 175800: {16.4274561232 -15.3663057706} TCL: Waters to push Up: 4630 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15225 15240 15324 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19132 19300 19390 19636 19711 20485 20539 21124 21280 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30945 32708 32819 34717 36642 36720 42922 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5158 5323 5662 5809 9855 9876 9906 9939 9945 10113 10353 10371 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 14994 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19468 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24403 24979 25393 25849 26110 27346 28519 30792 30876 30882 30897 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 40090 40126 43207 43387 43813 43846 43858 44932 45319 45634 46891 TCL: Reassign waters to push at step: 175800 PRESSURE: 426800 252.842 -59.3287 120.313 -239.623 -2.11594 -193.266 31.0164 127.59 -364.83 GPRESSURE: 426800 273.341 -144.412 116.495 -270.586 -85.4725 -293.538 19.6247 256.814 -246.855 PRESSAVG: 426800 52.5516 -45.2906 107.146 -217.361 10.6959 -246.374 -30.7586 -97.7895 43.129 GPRESSAVG: 426800 49.9507 -47.7392 114.619 -214.672 16.1127 -248.123 -37.879 -92.0687 38.1694 ENERGY: 426800 2810.6432 12076.1190 6361.8975 253.3214 -122248.9142 1770.9558 722.7155 0.0000 30686.2629 -67566.9988 298.8182 -67350.7739 -67357.0740 299.7759 -38.0347 -19.6622 458121.7378 35.4588 34.7443 PRESSURE: 426850 -337.195 -178.413 611.266 -231.822 -172.776 -87.1959 527.17 269.6 131.088 GPRESSURE: 426850 -200.345 -170.115 682.017 -223.034 -206.555 -124.879 423.584 176.398 130.117 PRESSAVG: 426850 49.1695 -13.9246 313.936 -129.292 29.0219 -317.316 220.349 52.4483 -17.5334 GPRESSAVG: 426850 47.5367 -11.4917 317.06 -141.89 23.0638 -306.273 213.712 47.1994 -19.6282 ENERGY: 426850 2788.9404 12003.4260 6361.6439 233.4523 -121866.1927 1606.6455 738.4856 0.0000 30561.4061 -67572.1930 297.6024 -67358.0619 -67358.7461 299.4252 -126.2943 -92.2613 458526.6726 20.2193 16.9908 TCL: membrane dimensions at step 175900: {16.393356938 -15.3840229303} TCL: Waters to push Up: 4630 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15264 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20539 21124 21280 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30945 32708 34717 36642 36720 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5158 5323 5662 5809 9876 9906 9939 9945 10101 10113 10188 10371 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 11082 14913 14949 14955 14994 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 19030 19060 19147 19234 19276 19357 19468 19558 19678 19744 19813 19861 20764 21346 22315 22462 22579 24229 24403 24979 25393 25849 26110 27346 27514 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 37606 38086 38497 38677 38833 39331 39829 40090 43207 43387 43813 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 175900 PRESSURE: 426900 -202.376 106.864 -75.4891 362.558 -255.417 -146.535 92.3692 -9.88161 245.559 GPRESSURE: 426900 -86.8135 65.1443 -87.6002 185.218 -218.438 -174.783 -44.1595 -33.4796 138.765 PRESSAVG: 426900 -73.4296 -74.104 102.678 18.4691 40.5403 -119.72 140.273 159.116 -100.808 GPRESSAVG: 426900 -74.706 -73.0506 92.5288 26.3575 37.3137 -129.452 144.244 158.225 -101.337 ENERGY: 426900 2731.5999 12045.6286 6359.2134 265.6871 -121960.7355 1631.1736 738.9496 0.0000 30659.0360 -67529.4472 298.5531 -67318.9550 -67304.8415 299.5088 -70.7449 -55.4953 458408.4631 -44.5658 -46.2432 PRESSURE: 426950 -328.169 0.895598 -316.881 200.369 397.063 190.965 -70.5321 -171.281 -744.379 GPRESSURE: 426950 -298.231 -80.4116 -269.638 257.541 351.456 167.882 -97.5183 -222.445 -641.175 PRESSAVG: 426950 30.6403 -131.024 -140.188 152.074 -6.29894 132.343 41.9837 3.80815 84.4649 GPRESSAVG: 426950 33.887 -127.725 -138.88 156.355 -9.04878 136.689 45.0993 6.96857 88.6753 ENERGY: 426950 2798.6398 12039.2197 6372.3006 245.9597 -122059.7813 1846.7106 732.8980 0.0000 30622.1178 -67401.9350 298.1936 -67189.8097 -67183.3057 299.5666 -225.1616 -195.9829 459029.4057 36.2687 37.8379 TCL: membrane dimensions at step 176000: {16.459108361 -15.4239814432} TCL: Waters to push Up: 4630 4834 4840 5020 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19711 20539 21124 21280 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30945 32708 32819 34717 36642 36720 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4897 4948 4966 5158 5323 5632 5662 5809 9855 9906 9939 9945 10113 10188 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15150 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 19030 19060 19147 19195 19234 19276 19357 19468 19558 19678 19744 19813 19861 20764 21346 22315 22462 22579 24229 24403 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36850 37195 37606 38086 38497 38677 38833 39829 40090 43207 43387 43813 43846 43858 44842 44932 45094 45319 45634 46891 TCL: Reassign waters to push at step: 176000 WRITING COORDINATES TO DCD FILE AT STEP 427000 WRITING COORDINATES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 427000 246.103 -99.1553 175.306 -62.6663 24.2962 -20.7728 122.876 -216.365 -66.1696 GPRESSURE: 427000 300.618 -28.9467 177.444 -26.5395 94.872 -30.6801 82.5494 -159.152 -106.953 PRESSAVG: 427000 18.9588 19.2169 -231.213 154.308 -19.001 87.958 -148.74 -191.726 -79.1994 GPRESSAVG: 427000 12.8248 5.56635 -229.802 153.208 -14.9145 87.1162 -151.9 -195.032 -73.7252 TIMING: 427000 CPU: 4948.44, 0.0279209/step Wall: 4948.44, 0.0279209/step, 0.581686 hours remaining, 88083 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 427000 2706.7781 12012.7515 6367.3276 228.7447 -122043.1332 1617.2518 731.7637 0.0000 30819.0737 -67559.4420 300.1115 -67341.5215 -67354.8150 300.1337 68.0767 96.1790 458762.8449 -26.4139 -25.2717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 427000 PRESSURE: 427050 -347.976 -109.05 248.209 -127.688 -53.4761 -151.576 -49.5584 -220.505 7.13825 GPRESSURE: 427050 -265.232 -30.1045 245.445 -201.555 93.3351 -112.84 -126.512 -152.019 -88.655 PRESSAVG: 427050 -12.6639 7.61153 89.2809 2.0301 13.6112 -25.7444 -37.8012 -193.229 21.1821 GPRESSAVG: 427050 -22.5879 6.17219 85.4737 0.0673287 28.5223 -40.2229 -34.1256 -185.94 17.4659 ENERGY: 427050 2755.0136 11985.9313 6365.0027 256.2702 -122254.4068 1922.8565 762.1944 0.0000 30725.2903 -67481.8479 299.1983 -67267.9421 -67265.5378 299.9101 -131.4378 -86.8507 458382.4394 7.3765 7.8001 TCL: membrane dimensions at step 176100: {16.4508511316 -15.4392775188} TCL: Waters to push Up: 4630 4834 4840 5020 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30945 32708 34717 36642 36720 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5158 5323 5632 5662 5809 9906 9939 9945 10113 10122 10188 10371 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 10896 14913 14949 15066 15102 15249 15288 15357 15387 15471 15486 15489 15522 15615 15618 15825 15849 16068 16077 19030 19060 19147 19195 19234 19276 19333 19357 19468 19558 19678 19744 19813 19834 19861 20764 21346 22315 22462 22579 23905 24229 24403 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 43207 43387 43846 43858 44842 44932 45094 45634 46891 TCL: Reassign waters to push at step: 176100 PRESSURE: 427100 -135.128 -37.179 -11.8937 32.8839 -396.786 -232.519 -136.633 475.701 -192.215 GPRESSURE: 427100 -37.0582 -129.358 -27.5044 32.5748 -377.544 -269.356 9.05807 365.894 -219.805 PRESSAVG: 427100 -125.269 -60.9165 248.121 -18.6427 -56.1379 -339.823 14.5336 -37.1167 170.553 GPRESSAVG: 427100 -111.322 -69.7264 246.757 -8.64115 -66.7847 -339.483 12.8268 -35.7198 162.169 ENERGY: 427100 2713.4877 12049.7749 6366.1896 249.2503 -121922.4302 1660.1658 749.4206 0.0000 30814.7633 -67319.3779 300.0696 -67103.3657 -67110.2863 299.6719 -241.3763 -211.4689 458568.1790 -3.6180 -5.3125 PRESSURE: 427150 308.771 -186.784 44.0745 -187.473 -203.128 -27.4051 242.016 246.223 23.6757 GPRESSURE: 427150 304.843 -28.0783 85.1618 -134.029 -199.532 -81.5099 218.094 223.702 145.79 PRESSAVG: 427150 1.52969 -5.67006 119.032 47.8957 -19.5931 -386.288 168.743 181.868 -138.787 GPRESSAVG: 427150 -7.90545 3.12244 133.188 36.2237 -19.4534 -372.069 165.323 169.702 -131.582 ENERGY: 427150 2814.2821 12103.8054 6346.3258 251.7235 -121930.2433 1705.3081 725.8102 0.0000 30827.3976 -67155.5907 300.1926 -66938.9559 -66944.9855 301.1314 43.1063 83.7004 457810.4294 -52.2834 -52.9803 TCL: membrane dimensions at step 176200: {16.4271500254 -15.4289051852} TCL: Waters to push Up: 4630 4834 4840 5020 5284 5416 5482 5611 5713 5737 5740 5800 5827 5836 5905 9852 9858 9888 9918 9927 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 21124 21280 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30945 32708 32819 34717 36720 42922 43003 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4897 4948 4966 5158 5323 5632 5662 5809 9876 9906 9939 9945 10101 10113 10122 10188 10371 10383 10461 10545 10590 10596 10698 10818 10821 10896 14913 14949 14955 14994 15066 15102 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19357 19468 19558 19678 19744 19813 19861 20764 21346 22315 22462 22579 23905 24229 24403 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 40090 40126 43207 43387 43846 43858 44932 45319 45634 46891 TCL: Reassign waters to push at step: 176200 PRESSURE: 427200 141.947 19.494 -173.444 -0.330773 -277.792 468.904 95.6427 94.8384 -121.265 GPRESSURE: 427200 46.6294 -13.4008 -262.85 58.7158 -198.424 383.02 -3.99812 99.5703 -27.9425 PRESSAVG: 427200 42.9306 29.5261 -138.64 9.60223 26.1182 130.117 111.927 79.7545 55.6848 GPRESSAVG: 427200 41.0197 28.116 -146.91 8.72655 30.2626 116.601 109.261 91.4622 58.7772 ENERGY: 427200 2811.5747 12070.5769 6351.6526 266.0177 -121961.9027 1647.7278 760.1647 0.0000 30960.3138 -67093.8746 301.4869 -66879.7394 -66872.1746 301.4919 -85.7033 -59.9122 457771.8694 41.5779 43.3532 PRESSURE: 427250 -255.962 -77.4049 -202.742 -193.371 -365.764 274.558 -118.61 -241.423 -641.888 GPRESSURE: 427250 -152.045 -118.153 -243.131 -259.979 -379.026 304.941 -66.1771 -269.412 -679.573 PRESSAVG: 427250 21.4517 27.9857 -325.752 -56.5921 58.9619 431.456 -124.411 -108.515 -0.348276 GPRESSAVG: 427250 31.4808 21.5864 -318.853 -49.3046 57.9553 435.287 -121.805 -115.825 -6.94375 ENERGY: 427250 2801.2851 12052.0346 6339.5447 239.2318 -122028.1087 1806.4708 715.4982 0.0000 31055.8803 -67018.1631 302.4175 -66800.7684 -66805.0765 301.2059 -421.2048 -403.5483 458135.8234 26.6885 27.4975 TCL: membrane dimensions at step 176300: {16.4432323996 -15.4430381011} TCL: Waters to push Up: 4630 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5800 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20545 21124 21280 21766 22450 23800 25804 26512 27220 27916 28159 28291 28861 28984 29017 30702 30867 30945 32708 34717 36642 36720 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 5113 5158 5323 5632 5662 5809 9855 9906 9939 9945 10101 10113 10188 10350 10353 10371 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 14994 15066 15102 15150 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19276 19357 19468 19477 19558 19678 19744 19813 19834 19861 20764 21346 22462 22579 24229 24979 25849 26110 27346 28519 30876 30882 32765 32807 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 40090 40126 43387 43846 43858 44932 45094 45634 46891 TCL: Reassign waters to push at step: 176300 PRESSURE: 427300 66.9145 55.7959 38.6293 105.46 161.653 -45.5087 -4.24749 -196.25 534.412 GPRESSURE: 427300 59.9159 138.642 72.2025 1.40978 212.518 -98.9232 37.2464 -94.5203 541.874 PRESSAVG: 427300 19.5771 29.0537 -163.454 -2.99207 -48.2407 216.05 -165.557 -80.9013 -78.6506 GPRESSAVG: 427300 12.9809 34.0267 -171.795 -1.71239 -54.5399 219.224 -159.57 -73.3879 -77.1237 ENERGY: 427300 2781.2421 12165.0574 6355.9320 270.8230 -122279.3486 1818.4342 752.9825 0.0000 30945.1451 -67189.7323 301.3392 -66975.0216 -66966.7353 301.5548 254.3264 271.4360 457085.2105 -35.7714 -39.5609 PRESSURE: 427350 165.075 58.1668 197.831 277.819 -213.628 -272.804 -23.1724 -304.597 406.447 GPRESSURE: 427350 165.639 -13.1299 164.491 340.794 -111.385 -214.692 -117.872 -283.772 373.25 PRESSAVG: 427350 -24.674 -123.01 86.4183 27.8308 70.1016 -140.761 -38.8409 -189.941 21.4226 GPRESSAVG: 427350 -20.9113 -126.498 90.9092 38.6472 73.9387 -160.287 -40.419 -190.039 21.319 ENERGY: 427350 2761.4720 12109.2281 6351.9427 273.8522 -122143.8116 1840.0750 765.5975 0.0000 30757.0490 -67284.5950 299.5075 -67066.3968 -67072.4115 300.4620 119.2980 142.5014 456291.5460 22.2834 24.7821 LDB: TIME 4968.56 LOAD: AVG 2.61071 MAX 2.70988 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693066 LDB: TIME 4968.56 LOAD: AVG 2.61071 MAX 2.65912 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.693066 TCL: membrane dimensions at step 176400: {16.4045158932 -15.4196091217} TCL: Waters to push Up: 4630 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5800 5827 5836 9858 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19300 19390 19570 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30834 30867 30945 32708 32819 34717 34744 36642 36720 40735 41470 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5323 5632 5662 9855 9906 9939 9945 10101 10113 10122 10188 10350 10371 10383 10455 10461 10509 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 19030 19060 19147 19234 19276 19468 19558 19678 19744 19813 19834 19861 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 40090 43387 43846 43858 44932 45634 46891 TCL: Reassign waters to push at step: 176400 PRESSURE: 427400 -14.1454 50.8428 269.765 184.178 -148.893 -30.3282 124.429 -2.71737 395.462 GPRESSURE: 427400 65.7537 81.0875 302.525 168.447 -144.141 -39.5757 -50.9456 -0.84819 381.077 PRESSAVG: 427400 -3.18777 -133.515 247.978 103.548 -4.22651 93.4708 3.03589 35.0302 57.3009 GPRESSAVG: 427400 -10.6308 -133.696 247.25 96.1006 2.23702 102.666 -3.41738 34.8183 65.6033 ENERGY: 427400 2811.1521 11968.8192 6347.4164 243.2821 -122233.8378 1883.6044 751.6723 0.0000 30933.9610 -67293.9303 301.2303 -67073.4177 -67086.5539 300.8023 77.4746 100.8966 455929.4398 16.6289 19.0698 PRESSURE: 427450 -245.119 585.363 43.9963 280.776 246.656 -129.527 -48.131 61.7599 -57.1012 GPRESSURE: 427450 -93.4231 568.985 159.707 275.158 205.076 -43.0432 -59.562 -84.0167 -100.056 PRESSAVG: 427450 15.9029 128.762 246.503 44.978 -39.9181 -96.8178 225.606 15.4793 51.8269 GPRESSAVG: 427450 15.4169 124.564 248.584 37.915 -42.3539 -84.8344 217.725 11.8576 48.1426 ENERGY: 427450 2772.7477 12153.9286 6388.1221 254.6259 -122242.1020 1728.1171 771.2428 0.0000 30799.1719 -67374.1460 299.9177 -67155.5889 -67159.4867 300.8682 -18.5216 3.8656 457282.8583 9.2706 7.0685 TCL: membrane dimensions at step 176500: {16.4222810517 -15.4214071642} TCL: Waters to push Up: 4630 4834 4840 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 9858 9888 9918 9927 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15324 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19300 19390 19432 19636 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 27916 28159 28231 28291 28861 28984 29017 30702 30867 30945 32819 34717 36642 36720 40735 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5632 5662 5809 9855 9876 9906 9939 9945 10101 10113 10122 10188 10350 10353 10371 10383 10455 10461 10509 10545 10590 10596 10614 10698 10821 14913 14949 14955 15066 15102 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 19030 19060 19147 19195 19234 19276 19357 19468 19558 19678 19744 19813 19861 20764 21346 22462 22579 24229 24979 25849 26110 27346 28519 30792 30876 30882 32765 32807 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 40090 43207 43387 43858 44932 45634 46891 TCL: Reassign waters to push at step: 176500 PRESSURE: 427500 -53.5332 741.796 154.995 379.817 -177.742 -85.9945 -13.1477 -13.6979 -89.8998 GPRESSURE: 427500 -97.3047 570.614 134.74 218.879 35.9552 -208.302 -2.34913 1.45745 -175.912 PRESSAVG: 427500 44.5329 587.346 124.144 215.626 43.2362 -156.238 -26.5252 -34.4385 55.8579 GPRESSAVG: 427500 50.5433 582.058 122.785 216.823 51.0372 -172.855 -14.2681 -28.9189 47.02 TIMING: 427500 CPU: 4962.48, 0.0280764/step Wall: 4962.48, 0.0280764/step, 0.581026 hours remaining, 87805 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 427500 2833.4267 12049.9973 6358.9049 234.4558 -122183.5428 1862.1137 724.7253 0.0000 30944.9726 -67174.9464 301.3375 -66958.2509 -66959.3910 301.3369 -107.0582 -79.0870 456941.6130 47.8757 49.5335 PRESSURE: 427550 242.755 74.4755 -117.286 -44.4923 568.619 -376.018 -121.163 -249.463 158.383 GPRESSURE: 427550 280.864 185.341 -176.211 -99.2325 518.248 -260.766 -309.959 -230.622 250.996 PRESSAVG: 427550 8.97512 365.911 -19.9894 72.1322 0.272801 -229.252 -106.637 -141.102 -25.1463 GPRESSAVG: 427550 13.7621 375.101 -22.8082 68.7029 -3.13892 -217.639 -115.434 -148.682 -19.0097 ENERGY: 427550 2858.3467 12018.7150 6342.1643 270.8824 -122016.3261 1614.7651 736.9585 0.0000 31005.3226 -67169.1715 301.9252 -66948.4081 -66959.4973 301.4886 323.2525 350.0359 456566.9075 -5.2994 -2.7955 TCL: membrane dimensions at step 176600: {16.4535223504 -15.4253558775} TCL: Waters to push Up: 4564 4630 4834 4840 5215 5284 5416 5482 5611 5713 5737 5740 5800 5827 5836 9852 9858 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19300 19390 19570 19636 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30834 30945 32819 34717 36720 40735 42922 43939 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5158 5632 5662 9855 9906 9939 9945 10101 10113 10122 10188 10350 10383 10455 10461 10509 10545 10590 10596 10614 10698 10821 14913 14949 14955 14994 15066 15102 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19468 19558 19678 19744 19813 19834 19861 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 37852 38086 38497 38677 38833 39829 40090 40126 43207 43387 44932 45634 46891 TCL: Reassign waters to push at step: 176600 PRESSURE: 427600 480.048 -250.308 29.8957 -28.5418 -63.8612 -281.19 -102.326 -148.32 127.84 GPRESSURE: 427600 418.104 -186.948 65.2594 -134.555 -87.1829 -372.449 -35.6354 -172.584 217.622 PRESSAVG: 427600 9.21642 -85.8362 -79.7689 -3.868 47.713 -308.187 -88.9749 -140.035 10.211 GPRESSAVG: 427600 9.31028 -90.446 -76.7565 2.16014 39.3627 -315.628 -82.7661 -143.27 16.4285 ENERGY: 427600 2814.5907 12092.9744 6332.2887 244.7664 -122090.4553 1909.9130 742.4429 0.0000 30748.3592 -67205.1199 299.4229 -66989.9624 -66981.8472 301.1761 181.3423 182.8477 457351.6844 22.3802 21.7005 PRESSURE: 427650 216.641 -737.297 136.69 -629.52 -245.006 -263.011 -96.5783 -112.413 151.223 GPRESSURE: 427650 239.074 -681.098 56.9429 -639.901 -170.147 -140.223 -105.937 -109.979 127.117 PRESSAVG: 427650 -17.4371 -353.529 50.903 -161.008 -26.931 -139.881 -194.359 -25.4281 147.623 GPRESSAVG: 427650 -18.2941 -343.915 48.8399 -153.13 -19.607 -140.146 -186.269 -17.63 146.414 ENERGY: 427650 2781.5372 12071.6992 6312.1606 251.2134 -121850.1437 1739.9797 748.5599 0.0000 30681.1955 -67263.7980 298.7689 -67046.5391 -67047.6912 300.8512 40.9525 65.3481 457637.8227 34.4184 36.1710 TCL: membrane dimensions at step 176700: {16.4172184089 -15.4542375015} TCL: Waters to push Up: 4564 4630 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9888 9918 9927 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19300 19390 19570 19636 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30834 30867 30945 32819 34717 36642 36720 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4777 4948 5158 5632 5662 9855 9906 9939 9945 10101 10113 10188 10350 10371 10383 10455 10461 10509 10545 10590 10596 10698 10821 14913 14949 14955 15066 15102 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19411 19450 19558 19678 19744 19813 19834 19861 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 37852 38086 38497 38677 38833 39829 40090 43207 43387 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 176700 PRESSURE: 427700 61.8548 -45.6037 1.8275 -72.2961 -166.35 -300.33 -112.892 -15.2997 -362.006 GPRESSURE: 427700 10.864 39.6854 81.4804 -221.442 -99.7859 -397.554 -29.9845 -7.24079 -332.584 PRESSAVG: 427700 -57.2208 -186.484 128.605 -175.818 -25.6884 -137.985 -24.7038 98.7155 -52.4641 GPRESSAVG: 427700 -54.4689 -187.934 133.588 -189.537 -25.6114 -126.422 -37.6331 89.6385 -58.6451 ENERGY: 427700 2699.9203 12110.3403 6341.0124 247.2895 -121826.9135 1637.4181 717.5224 0.0000 30820.8223 -67252.5881 300.1286 -67035.6028 -67039.8228 300.1056 -155.5003 -140.5018 457464.5198 -45.1244 -46.2418 PRESSURE: 427750 795.866 264.163 -184.894 293.551 388.894 3.83871 62.1469 293.163 -467.829 GPRESSURE: 427750 838.442 277.785 -152.403 278.742 334.841 18.3619 98.0923 182.995 -347.731 PRESSAVG: 427750 20.4601 158.423 33.42 129.23 -31.5102 5.22079 47.3159 308.237 -31.4748 GPRESSAVG: 427750 25.5467 161.473 31.3474 137.707 -37.9777 -12.0691 52.8201 314.913 -24.1982 ENERGY: 427750 2802.8990 11930.5832 6332.3046 249.0491 -122010.3831 1830.5408 746.1966 0.0000 30805.2015 -67313.6083 299.9764 -67095.5252 -67103.9456 299.7777 238.9770 275.1839 457289.6265 -14.1750 -12.2097 TCL: membrane dimensions at step 176800: {16.4025287918 -15.4380444938} TCL: Waters to push Up: 4564 4594 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 22450 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30834 30945 32819 34717 36720 40735 41470 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5632 5662 5809 9855 9876 9906 9939 9945 10101 10113 10122 10188 10350 10353 10371 10383 10461 10545 10590 10596 10623 10698 10821 14913 14949 14955 15066 15102 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19411 19450 19468 19558 19678 19744 19813 19834 19861 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 37852 38086 38497 38677 38833 39829 39931 39964 40090 43207 43387 43846 44842 44932 45634 46891 TCL: Reassign waters to push at step: 176800 PRESSURE: 427800 -190.567 66.6564 -96.4242 231.275 125.023 -128.482 196.312 -171.665 -591.307 GPRESSURE: 427800 -98.8234 10.6133 -112.647 154.419 204.394 -123.419 262.907 -182.741 -676.977 PRESSAVG: 427800 57.9923 181.075 -161.101 257.454 -20.8374 33.6488 158.399 148.448 -38.7538 GPRESSAVG: 427800 61.9127 168.225 -158.361 267.334 -20.8045 46.4903 152.782 140.292 -38.429 ENERGY: 427800 2758.6797 12086.6166 6321.6999 253.1714 -121661.4484 1409.7971 723.9258 0.0000 30801.6564 -67305.9015 299.9419 -67088.0918 -67095.9987 300.2907 -218.9505 -190.4685 457777.3369 -0.5330 0.8930 PRESSURE: 427850 115.51 -680.005 144.678 -441.148 106.13 25.4034 160.856 -133.474 -23.0007 GPRESSURE: 427850 223.118 -515.695 212.932 -468.683 105.934 -27.2751 140.375 -23.7018 -115.725 PRESSAVG: 427850 127.306 -108.228 -31.2436 168.635 121.167 -131.056 99.8372 -243.997 -50.6944 GPRESSAVG: 427850 132.193 -101.057 -26.2869 159.726 117.91 -131.788 107.212 -242.815 -53.1715 ENERGY: 427850 2784.0245 12033.0988 6307.8255 256.8107 -122331.6103 2014.3812 739.2089 0.0000 30979.9415 -67216.3192 301.6780 -67000.0016 -67002.5477 301.0864 66.2129 71.1088 457641.6865 65.9262 65.6440 TCL: membrane dimensions at step 176900: {16.4241875373 -15.4106775719} TCL: Waters to push Up: 4564 4594 4630 4834 4840 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 9858 9888 9918 9927 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30945 32819 34717 36642 36720 40735 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5632 5662 5809 9855 9876 9906 9939 9945 10113 10188 10350 10353 10371 10383 10461 10509 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 19030 19060 19147 19195 19234 19276 19411 19468 19558 19678 19813 19861 20764 21346 22462 22579 23905 24229 24403 24487 24979 25393 25849 26110 27346 28519 30876 30882 30897 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 43387 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 176900 PRESSURE: 427900 -306.294 -48.8705 210.25 35.7055 -7.9714 -263.309 267.221 -135.209 176.405 GPRESSURE: 427900 -212.417 -85.751 171.38 38.25 37.5918 -287.658 204.39 23.7085 171.966 PRESSAVG: 427900 -50.906 -215.154 54.9115 -71.2958 19.0156 -129.082 62.5073 -184.554 13.6538 GPRESSAVG: 427900 -50.1327 -222.595 49.9005 -68.9597 17.8628 -130 70.9847 -181.561 12.5423 ENERGY: 427900 2790.6514 12112.8211 6312.0345 259.0913 -121941.9245 1550.3090 763.0062 0.0000 30858.6275 -67295.3834 300.4967 -67077.0864 -67084.1092 301.5230 -45.9537 -0.9530 457707.7751 -6.0789 -6.5759 PRESSURE: 427950 111.788 254.013 348.351 214.087 -201.885 -87.2657 458.379 312.462 689.296 GPRESSURE: 427950 192.401 338.677 381.12 206.706 -153.316 -238.646 293.572 377.17 681.058 PRESSAVG: 427950 -114.079 -28.2533 -66.8068 -48.7624 57.4665 -265.806 48.4929 55.4314 -5.47929 GPRESSAVG: 427950 -119.45 -29.5326 -63.8245 -49.1137 62.7706 -269.527 39.5412 69.0404 -7.60502 ENERGY: 427950 2720.9736 12051.6578 6309.3094 249.2918 -122206.3846 1819.8512 738.6572 0.0000 31027.6367 -67289.0068 302.1425 -67072.1698 -67075.1480 301.6982 199.7330 240.0479 457464.7705 -20.6972 -21.4281 TCL: membrane dimensions at step 177000: {16.4441479133 -15.4139175665} TCL: Waters to push Up: 4564 4594 4630 4768 4834 4840 5218 5284 5416 5482 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19570 19636 19711 20485 20539 20545 21124 21280 21766 22450 23473 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30945 32819 34717 36720 40735 41470 42922 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 5113 5158 5632 5662 5809 9876 9906 9939 9945 10101 10113 10188 10350 10353 10383 10461 10509 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15357 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19411 19558 19678 19744 19813 19834 19861 20764 21346 22462 22579 24229 24403 24487 24979 25393 25849 26110 27346 28519 30876 30882 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 43207 43387 43846 44842 44932 45634 46891 TCL: Reassign waters to push at step: 177000 PRESSURE: 428000 -159.59 -65.059 99.4672 -183.757 -106.644 -342.683 293.717 115.658 -255.175 GPRESSURE: 428000 -190.416 -137.793 61.625 -107.902 -24.1786 -360.704 192.017 222.07 -206.665 PRESSAVG: 428000 49.8031 -39.2706 215.308 -160.316 -34.9221 -36.277 299.634 430.511 77.034 GPRESSAVG: 428000 48.9889 -39.2361 211.106 -155.569 -35.4026 -38.7614 296.344 430.769 67.1847 TIMING: 428000 CPU: 4976.5, 0.028054/step Wall: 4976.5, 0.0280541/step, 0.576667 hours remaining, 87951 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 428000 2735.9861 12155.5030 6343.3464 272.7532 -122376.6256 1895.0678 725.6566 0.0000 30922.5502 -67325.7622 301.1192 -67107.9066 -67114.0740 301.1781 -173.8029 -140.4198 457593.6703 30.6384 26.9237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 428000 WRITING COORDINATES TO DCD FILE AT STEP 428000 WRITING COORDINATES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 428050 113.298 22.211 -154.73 41.7392 -118.363 34.8155 109.994 21.8608 109.87 GPRESSURE: 428050 47.2666 75.2882 -77.9946 30.0918 -89.7721 16.5348 64.2506 14.8533 180.688 PRESSAVG: 428050 -59.2774 178.462 -6.67118 151.189 -143.093 75.1323 241.02 356.164 -19.6867 GPRESSAVG: 428050 -62.3562 180.841 -9.71565 154.22 -142.417 72.5871 256.641 352.061 -11.8128 ENERGY: 428050 2754.5726 12154.6216 6393.3194 247.1780 -121866.8271 1453.5468 730.1198 0.0000 30683.4379 -67450.0311 298.7907 -67228.2532 -67246.5890 300.8582 34.9351 46.0607 457520.1600 -74.0191 -72.1954 TCL: membrane dimensions at step 177100: {16.4899857958 -15.4220635337} TCL: Waters to push Up: 4453 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 22450 23800 25852 26512 27916 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 36642 36720 41470 42922 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 5062 5158 5662 5809 9855 9876 9906 9939 9945 10101 10113 10188 10350 10353 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15249 15288 15357 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19276 19333 19357 19411 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 43207 43387 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 177100 PRESSURE: 428100 -200.19 -324.045 42.8062 -76.7409 -294.914 19.2303 191.678 -412.829 -438.523 GPRESSURE: 428100 -205.985 -310.675 66.4131 -176.755 -227.471 -0.322165 262.415 -368.698 -421.011 PRESSAVG: 428100 122.104 -53.2582 -100.112 119.434 -41.3572 68.972 133.492 -198.811 -59.2994 GPRESSAVG: 428100 124.448 -45.8199 -96.28 116.321 -45.6157 71.1468 129.036 -199.394 -57.3157 ENERGY: 428100 2845.8364 11982.2375 6275.5175 227.5423 -121932.5249 1640.4188 719.1377 0.0000 30853.6075 -67388.2272 300.4478 -67171.6267 -67172.8716 300.5279 -311.2091 -284.8225 457262.5449 7.1491 7.1721 PRESSURE: 428150 333.693 1.50801 -54.8276 373.719 260.457 -198.316 -95.8535 -496.596 877.871 GPRESSURE: 428150 344.866 86.0011 12.8075 309.79 383.35 -123.214 -64.5007 -441.843 836.787 PRESSAVG: 428150 -151.6 -167.437 -107.942 117.572 -54.1605 182.107 -80.2997 -232.341 29.928 GPRESSAVG: 428150 -145.704 -169.969 -107.388 111.806 -51.7465 188.38 -84.8371 -239.565 30.1861 ENERGY: 428150 2716.7251 12103.3316 6350.1578 252.7096 -122253.2584 1781.9814 718.3981 0.0000 31011.8786 -67318.0761 301.9890 -67104.0589 -67095.5585 300.2259 490.6738 521.6678 456279.9279 -58.6110 -55.7548 TCL: membrane dimensions at step 177200: {16.4725393696 -15.3819959706} TCL: Waters to push Up: 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9927 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 36642 36720 40735 41470 42922 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 5062 5113 5158 5632 5662 5809 9855 9876 9906 9939 9945 10101 10113 10188 10350 10353 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15150 15249 15288 15357 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19276 19333 19411 19558 19678 19744 19834 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 28519 30876 30882 30897 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 43387 43846 44842 44932 45634 46891 TCL: Reassign waters to push at step: 177200 PRESSURE: 428200 -395.141 50.0837 332.721 192.272 -120.286 435.378 131.229 500.361 -77.7768 GPRESSURE: 428200 -431.619 26.9287 224.727 65.3996 -156.906 365.229 228.437 489.213 21.9708 PRESSAVG: 428200 25.1409 -50.7768 155.86 187.977 31.9496 31.955 17.7601 -58.3977 98.8693 GPRESSAVG: 428200 15.9084 -55.5403 166.093 192.637 38.4237 19.3461 22.1804 -48.2592 97.8973 ENERGY: 428200 2755.6838 12154.6425 6312.3249 245.3579 -121703.3085 1505.0684 747.3363 0.0000 30656.5620 -67326.3326 298.5290 -67105.7600 -67120.6398 300.0670 -197.7348 -188.8512 457947.3682 51.9866 50.7431 PRESSURE: 428250 105.389 102.943 222.414 -106.748 -581.756 -133.405 91.196 54.713 297.051 GPRESSURE: 428250 156.952 249.203 25.9488 -247.961 -582.998 -215.832 221 139.717 289.307 PRESSAVG: 428250 -31.1356 43.8545 199.482 -15.5881 -5.57023 102.597 63.6391 229.154 16.8631 GPRESSAVG: 428250 -27.8606 44.8197 187.204 -22.0081 -7.69838 108.553 60.6611 225.851 21.86 ENERGY: 428250 2817.6691 12114.6601 6338.1410 252.0069 -122299.8429 1803.6813 716.3910 0.0000 31042.0201 -67215.2734 302.2825 -66997.8863 -67001.3354 300.9584 -59.7720 -45.5792 456638.8508 -6.6143 -4.5663 TCL: membrane dimensions at step 177300: {16.4978788748 -15.4259602895} TCL: Waters to push Up: 4594 4630 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9927 9942 9987 9990 10047 10062 10110 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30867 30945 32708 32819 34717 36642 36720 40735 41470 42922 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 5062 5113 5158 5662 5809 9855 9906 9939 9945 10113 10188 10350 10353 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15357 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19411 19477 19558 19678 19744 19861 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 37852 38086 38497 38677 38833 39829 40090 43207 43387 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 177300 PRESSURE: 428300 -44.8494 30.2225 52.0145 -198.805 -159.915 179.059 148.626 324.313 -300.241 GPRESSURE: 428300 -68.0713 81.2493 19.665 -181.347 -93.0652 122.028 106.215 289.196 -280.548 PRESSAVG: 428300 29.9437 59.1483 70.8409 -223.193 5.52404 8.59408 74.2463 233.275 3.70161 GPRESSAVG: 428300 36.2882 62.7083 71.6058 -211.611 6.42004 4.68081 72.642 227.141 7.3648 ENERGY: 428300 2750.8347 12088.3557 6274.0566 239.4351 -122292.4214 1890.5163 710.4528 0.0000 31190.4933 -67148.2769 303.7284 -66930.9638 -66932.7841 301.7472 -168.3348 -147.2281 457567.2163 13.0564 16.6910 PRESSURE: 428350 -1.8299 -94.0897 -52.8941 -284.333 509.899 233.953 114.103 109.222 -438.047 GPRESSURE: 428350 53.6049 42.211 -230.153 -106.702 556.985 160.673 326.047 162.806 -415.332 PRESSAVG: 428350 86.9442 185.847 -46.2996 2.56005 -56.1155 -14.6177 119.28 -3.96573 4.09822 GPRESSAVG: 428350 78.1256 192.442 -44.4791 -3.06096 -52.1425 -12.5205 122.551 2.41241 10.1337 ENERGY: 428350 2793.3963 12225.2644 6295.6083 280.0788 -122015.7408 1697.5553 722.8035 0.0000 30869.5802 -67131.4540 300.6034 -66915.9526 -66909.9038 301.6983 23.3409 65.0860 457252.6921 11.6423 12.0389 TCL: membrane dimensions at step 177400: {16.5092736979 -15.4446409267} TCL: Waters to push Up: 4594 4630 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9927 9942 9987 9990 10047 10062 10110 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 21124 21280 21766 22450 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 36642 36720 40735 41470 42922 43939 44257 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 5158 5662 9855 9876 9906 9945 10113 10188 10353 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15102 15288 15357 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19744 19834 19861 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 37852 38086 38497 38677 38833 39829 40090 43207 43387 43846 44842 44932 45094 45319 45634 46891 TCL: Reassign waters to push at step: 177400 PRESSURE: 428400 -325.629 -29.2825 -46.5208 -238.013 -85.0783 29.8053 177.259 -284.121 -564.074 GPRESSURE: 428400 -303.318 -119.529 4.48582 -161.814 -140.855 -20.7767 10.493 -216.686 -523.08 PRESSAVG: 428400 -20.105 246.432 -64.8957 32.7974 -40.1293 74.0564 161.751 -114.884 -41.9627 GPRESSAVG: 428400 -12.9774 235.141 -70.0916 30.6967 -49.1238 65.1301 166.855 -113.461 -44.2994 ENERGY: 428400 2728.5080 12140.8893 6345.4225 255.0143 -121985.9278 1560.9067 730.8064 0.0000 30995.2995 -67229.0810 301.8276 -67011.5237 -67014.7189 301.3108 -324.9271 -322.4173 457551.8886 -34.0656 -35.4669 PRESSURE: 428450 322.467 -35.407 -542.915 -335.008 -142.777 561.714 -235.497 207.587 81.4553 GPRESSURE: 428450 390.938 -2.05474 -418.114 -335.954 -147.164 495.468 -161.323 104.461 45.3061 PRESSAVG: 428450 -37.894 40.3627 -308.65 -210.304 47.6951 434.791 -78.9594 15.8691 63.784 GPRESSAVG: 428450 -40.3233 34.8702 -308.186 -211.129 55.7051 435.579 -88.0008 6.1933 59.6225 ENERGY: 428450 2745.5833 12081.7826 6316.0915 252.8390 -121934.7482 1578.4838 731.4269 0.0000 30950.4012 -67278.1399 301.3904 -67062.8647 -67057.1756 301.7524 87.0484 96.3598 457395.1978 24.5284 25.0014 TCL: membrane dimensions at step 177500: {16.4749951949 -15.3857395765} TCL: Waters to push Up: 4564 4630 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9927 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19570 19636 19711 20485 20539 20545 21124 21280 21766 22450 25804 25852 26512 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 36642 36720 40735 42922 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10113 10188 10353 10371 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15249 15288 15357 15471 15486 15489 15522 15615 15618 15825 15849 16068 16077 19030 19060 19147 19195 19234 19333 19411 19477 19558 19678 19744 19813 19834 19861 20764 21346 22462 22579 24229 24403 24487 24979 25393 25849 26110 27346 27514 28519 30876 30882 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 40090 43207 43387 43579 43846 44842 44932 45094 45319 45634 46891 TCL: Reassign waters to push at step: 177500 PRESSURE: 428500 -342.955 -72.0931 39.18 -114.792 -389.177 304.164 371.64 211.043 -797.45 GPRESSURE: 428500 -366.738 -54.1631 20.5195 -92.9216 -395.913 242.099 290.161 211.757 -656.043 PRESSAVG: 428500 0.937485 19.2435 -101.099 -176.384 8.17676 266.086 175.753 61.8356 74.6284 GPRESSAVG: 428500 -4.21363 28.8393 -108.605 -177.674 12.1482 281.69 188.986 57.4867 79.8407 TIMING: 428500 CPU: 4990.5, 0.0279862/step Wall: 4990.5, 0.0279862/step, 0.571384 hours remaining, 87785 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 428500 2768.7652 12046.1981 6301.2325 252.6794 -121869.4880 1613.0694 729.6325 0.0000 30913.7800 -67244.1308 301.0338 -67026.0634 -67031.5726 301.6887 -509.8607 -472.8980 458133.7346 27.9142 29.2584 PRESSURE: 428550 74.3696 -97.0477 64.5424 170.517 -241.107 -91.2367 271.603 67.6085 1009.77 GPRESSURE: 428550 65.5751 -175.131 95.2458 139.318 -161.906 -122.816 311.865 167.328 996.176 PRESSAVG: 428550 56.917 -88.9032 65.6772 32.9897 -22.6506 -126.781 347.585 -73.154 -48.0341 GPRESSAVG: 428550 57.7676 -91.6788 72.7514 29.6708 -15.2122 -136.628 346.285 -68.071 -53.6361 ENERGY: 428550 2720.9106 12051.1733 6282.6752 245.7532 -121973.7908 1692.3106 728.0366 0.0000 30939.7578 -67313.1735 301.2867 -67097.0090 -67095.3281 301.4153 281.0096 299.9486 457867.2334 -4.5892 -3.6936 TCL: membrane dimensions at step 177600: {16.4602858102 -15.3660649757} TCL: Waters to push Up: 4564 4630 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19570 19636 19711 20485 20539 21124 21766 22450 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30945 32819 34717 36642 40735 41038 42922 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 5113 5158 5662 5809 9855 9906 9939 9945 10113 10188 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 15066 15102 15249 15288 15387 15471 15486 15489 15522 15615 15618 15849 16068 16077 19030 19060 19147 19234 19357 19558 19678 19744 19813 19834 19861 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37606 38086 38497 38677 38833 39829 39964 40090 43207 43387 43846 44842 44932 45094 45319 45634 46891 TCL: Reassign waters to push at step: 177600 PRESSURE: 428600 129.952 -393.786 29.0628 -10.2813 23.9228 -44.6349 212.682 176.772 -348.134 GPRESSURE: 428600 198.118 -289.559 18.3964 97.4137 7.97625 -88.5901 354.957 108.237 -341.787 PRESSAVG: 428600 -7.37103 -214.1 116.219 154.457 -61.861 -166.848 307.116 72.3853 77.8262 GPRESSAVG: 428600 -16.5608 -204.998 115.626 159.011 -60.4854 -169.835 315.455 77.8361 83.7732 ENERGY: 428600 2780.8757 12068.1137 6282.8329 251.5608 -122290.8520 1912.6895 746.0259 0.0000 30894.5685 -67354.1850 300.8467 -67137.5200 -67139.2851 301.3949 -64.7529 -45.2309 457945.5783 2.8647 2.2423 PRESSURE: 428650 -215.323 -71.7868 59.2332 29.7517 -48.4377 -295.477 96.9018 -167.845 -16.6607 GPRESSURE: 428650 -226.8 28.9374 208.937 -88.3978 -20.9107 -320.645 -8.19908 -27.7761 31.4744 PRESSAVG: 428650 -84.6395 -168.148 85.7363 124.758 29.6607 -24.3015 233.946 182.742 -117.205 GPRESSAVG: 428650 -78.0261 -178.092 92.695 127.417 29.0174 -16.5053 240.691 179.401 -118.576 ENERGY: 428650 2820.7968 12066.0836 6331.0076 239.0754 -122208.3261 1867.7417 709.5213 0.0000 30872.4211 -67301.6787 300.6310 -67088.6598 -67076.1470 301.0751 -93.4737 -72.0787 457626.5285 -57.3947 -55.8615 TCL: membrane dimensions at step 177700: {16.4892330689 -15.3694979144} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9927 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19570 19711 20485 20539 21124 21766 22450 23452 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30945 32819 34717 36642 36720 40735 41038 41470 42922 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 5113 5158 5662 9855 9906 9939 9945 10113 10188 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15357 15471 15486 15489 15522 15615 15618 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 19813 19861 20764 21346 22462 22579 24229 24403 24979 25393 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 40090 43207 43387 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 177700 PRESSURE: 428700 -113.091 158.412 42.0395 111.685 -120.463 318.746 -47.4106 4.33789 175.867 GPRESSURE: 428700 -115.752 242.729 116.5 345.883 -114.644 311.451 -61.9156 -128.411 217.308 PRESSAVG: 428700 -11.1445 23.2586 -27.351 33.2936 58.5234 125.164 -9.7209 38.7614 -38.1633 GPRESSAVG: 428700 -13.5341 26.6858 -29.7352 26.8916 57.0491 122.726 -23.9075 39.3366 -35.7309 ENERGY: 428700 2858.1956 11931.1764 6316.9280 244.1562 -122087.5538 1795.0886 733.7522 0.0000 31135.8538 -67072.4028 303.1963 -66854.5236 -66859.9890 301.5592 -19.2291 -4.3627 457625.5521 3.0719 2.5947 PRESSURE: 428750 134.993 65.8917 11.0147 -21.8926 -667.381 396.671 -254.093 -48.7624 -33.2966 GPRESSURE: 428750 169.082 93.8512 -35.6772 51.2227 -606.902 367.563 -352.587 -64.2509 -12.6273 PRESSAVG: 428750 59.0638 199.895 -66.1617 142.573 -153.085 283.531 -258.24 -217.197 -4.57231 GPRESSAVG: 428750 58.7467 195.216 -65.5035 142.342 -145.325 285.158 -268.205 -220.383 -8.80825 ENERGY: 428750 2772.4762 11967.0059 6300.7766 255.0813 -121938.2296 1632.1886 708.8547 0.0000 31027.2205 -67274.6260 302.1384 -67055.6332 -67060.1974 302.0906 -188.5615 -150.1494 457688.8229 -32.8647 -31.7955 TCL: membrane dimensions at step 177800: {16.4852601996 -15.3540407606} TCL: Waters to push Up: 4564 4630 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9927 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19300 19390 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 36642 36720 41038 41470 42922 43003 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10101 10113 10188 10353 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15102 15150 15249 15288 15357 15387 15471 15486 15489 15522 15615 15618 15825 15849 16068 16077 19030 19060 19147 19234 19333 19357 19411 19477 19558 19678 19744 19861 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 40090 43207 43387 43579 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 177800 PRESSURE: 428800 -173.741 182.819 266.251 203.589 161.752 105.913 72.1628 -121.108 58.413 GPRESSURE: 428800 -80.9272 228.913 185.913 70.7733 81.6432 88.8889 143.384 -76.3628 120.924 PRESSAVG: 428800 -50.818 -24.6457 -59.8697 -49.4216 106.702 335.391 -259.24 -33.0651 84.6098 GPRESSAVG: 428800 -45.8033 -15.545 -67.207 -53.3794 92.3576 340.095 -251.511 -33.6982 93.6262 ENERGY: 428800 2781.8937 12106.1300 6291.7631 224.6304 -121988.7121 1703.4785 714.2634 0.0000 30806.9862 -67359.5668 299.9938 -67140.3790 -67148.7136 301.2112 15.4746 40.5467 457411.5942 46.8313 46.7268 PRESSURE: 428850 -611.345 -105.864 -42.7676 106.985 -638.761 -283.985 -257.46 -220.21 -250.257 GPRESSURE: 428850 -502.905 -241.297 -206.093 130.337 -699.051 -347.042 -186.792 -143.62 -257.513 PRESSAVG: 428850 -56.9343 -122.687 40.2089 -4.8822 -37.4113 8.81854 -148.696 -68.616 -49.8899 GPRESSAVG: 428850 -63.8251 -130.562 35.7943 1.82587 -27.0238 9.21696 -148.699 -59.6311 -52.9388 ENERGY: 428850 2711.7326 12223.5440 6353.3494 240.4864 -121933.2256 1530.5727 724.0422 0.0000 30820.7500 -67328.7483 300.1279 -67109.6145 -67121.7170 300.0444 -500.1209 -486.4898 458707.9011 -48.0785 -47.9292 TCL: membrane dimensions at step 177900: {16.5416927936 -15.3324009777} TCL: Waters to push Up: 4564 4630 4768 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9927 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 19126 19132 19300 19390 19636 19711 20485 20539 21124 21280 21766 22450 23452 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30867 30945 32708 32819 34717 36642 36720 41038 41470 42922 43939 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10101 10113 10188 10353 10371 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15102 15150 15249 15288 15387 15471 15486 15489 15522 15615 15618 15825 16068 16077 19030 19060 19147 19234 19357 19558 19678 19744 19813 19861 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 27514 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 40090 43207 43387 43846 43858 44842 44932 45094 45202 45319 45634 46891 TCL: Reassign waters to push at step: 177900 PRESSURE: 428900 -212.909 -316.021 -214.705 -44.9963 499.244 -163.984 -18.3207 352.318 115.05 GPRESSURE: 428900 -201.823 -367.879 -239.056 -80.9968 559.068 -148.668 192.653 130.073 125.191 PRESSAVG: 428900 -12.7457 -386.61 -38.5258 -133.774 86.6874 -207.144 -74.5608 85.6096 46.5893 GPRESSAVG: 428900 -15.7636 -391.094 -42.6411 -129.614 86.7235 -198.188 -65.6434 74.1093 48.0763 ENERGY: 428900 2794.7238 11944.1036 6322.6050 251.7818 -122328.6008 1889.9425 741.0994 0.0000 31059.4538 -67324.8909 302.4523 -67112.0818 -67101.9636 300.8247 133.7950 160.8117 457686.1290 40.1770 39.6787 PRESSURE: 428950 265.096 286.536 -210.776 271.972 2.95151 -205.965 -75.8494 124.939 50.6191 GPRESSURE: 428950 342.001 71.1082 -50.607 88.2081 56.1813 -158.41 -17.2508 228.613 9.16996 PRESSAVG: 428950 -47.1044 -130.62 -189.744 22.2289 -68.9876 51.0256 -0.704935 509.227 -11.2706 GPRESSAVG: 428950 -50.0783 -128.613 -186.722 18.0409 -70.3889 48.0634 1.51841 514.43 -11.8671 ENERGY: 428950 2778.3596 12111.6725 6325.1806 238.9694 -122252.1267 1911.9767 719.6112 0.0000 30861.9522 -67304.4043 300.5291 -67091.7234 -67077.8724 300.8047 106.2222 135.7842 457727.3977 -42.4542 -44.1115 TCL: membrane dimensions at step 178000: {16.5778179387 -15.3302473427} TCL: Waters to push Up: 4564 4630 4768 4834 4840 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 21124 21280 21766 22450 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30945 32819 34717 36642 36720 41038 42922 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 5113 5158 5632 5662 5809 9855 9906 9939 9945 10101 10113 10188 10353 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15249 15288 15387 15471 15486 15489 15522 15615 15618 15825 15849 16068 16077 19030 19060 19147 19234 19333 19357 19411 19477 19558 19678 19744 19813 19861 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 27514 28519 30876 30882 32807 32855 34726 34732 34762 34780 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 40090 43207 43387 43846 43858 44842 44932 45202 45319 46891 TCL: Reassign waters to push at step: 178000 WRITING COORDINATES TO DCD FILE AT STEP 429000 WRITING COORDINATES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 429000 215.543 -242.131 46.9689 -524.262 -120.04 215.375 244.092 422.16 -240.255 GPRESSURE: 429000 193.645 -174.95 -21.7648 -417.745 -61.1572 202.521 200.33 355.677 -197.194 PRESSAVG: 429000 -22.9545 84.9173 -119.672 -117.316 62.451 207.571 8.36839 420.408 -72.509 GPRESSAVG: 429000 -27.45 86.1999 -120.699 -112.923 64.6749 201.233 1.9634 414.491 -70.5272 TIMING: 429000 CPU: 5004.53, 0.0280685/step Wall: 5004.53, 0.0280685/step, 0.569167 hours remaining, 88070 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 429000 2768.3087 12006.2476 6376.4194 255.3720 -122252.4154 1815.9934 713.1068 0.0000 31079.3809 -67237.5867 302.6464 -67021.8113 -67019.9373 301.4178 -48.2507 -21.5686 457821.0887 -11.0042 -11.1008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 429000 PRESSURE: 429050 -510.809 -100.428 230.621 -360.965 348.832 -404.827 272.099 -282.907 435.359 GPRESSURE: 429050 -402.199 -37.6201 242.565 -321.905 417.929 -407.971 155.691 -318.458 317.69 PRESSAVG: 429050 48.468 25.6269 -45.853 -289.499 -4.32154 -246.613 41.1394 -82.6108 -22.7938 GPRESSAVG: 429050 46.846 20.7679 -45.3926 -290.644 -4.52389 -243.607 42.6085 -89.243 -20.1795 ENERGY: 429050 2784.5017 11972.6705 6365.1151 237.7078 -122009.6236 1659.5341 726.4439 0.0000 31068.4618 -67195.1887 302.5400 -66979.3413 -66977.9966 301.2176 91.1274 111.1400 458570.5499 7.1175 7.3809 TCL: membrane dimensions at step 178100: {16.5704382004 -15.3481972623} TCL: Waters to push Up: 4453 4564 4573 4630 4768 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9927 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 22450 23452 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30867 30945 34717 36642 36720 41038 42922 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10113 10188 10353 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15249 15288 15387 15471 15486 15489 15522 15615 15618 15825 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 19861 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 28519 30876 30882 30897 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 43207 43387 43846 43858 44842 44932 45094 45202 45319 46891 TCL: Reassign waters to push at step: 178100 PRESSURE: 429100 637.251 -282.255 433.991 -202.591 -125.727 27.4092 392.651 -207.009 -552.313 GPRESSURE: 429100 482.849 -363.791 419.568 -49.5411 3.87259 -53.0875 483.261 -175.224 -539.321 PRESSAVG: 429100 -94.7131 -163.184 91.5289 -236.411 30.4582 -129.393 161.49 -132.067 16.0077 GPRESSAVG: 429100 -89.7179 -143.403 95.8129 -245.124 24.3401 -139.709 155.988 -126.256 18.2503 ENERGY: 429100 2790.2309 12111.4709 6333.7111 264.4281 -122081.3703 1636.7793 727.7108 0.0000 30959.6063 -67257.4328 301.4800 -67041.4267 -67041.3513 300.6739 -13.5963 -17.5329 458305.0861 -16.0824 -15.7091 PRESSURE: 429150 -650.237 -61.1001 -53.3179 119.248 -886.914 245.989 -289.238 61.7659 -156.104 GPRESSURE: 429150 -644.364 34.4364 -73.9778 33.6745 -748.261 274.303 -308.635 78.5282 -239.67 PRESSAVG: 429150 -110.174 -219.295 210.998 -25.9508 -13.4557 142.481 51.9103 -73.041 -2.36986 GPRESSAVG: 429150 -115.845 -232.307 200.529 -12.7702 0.405053 137.753 47.8931 -76.7244 -4.31603 ENERGY: 429150 2760.2521 12129.1471 6298.0822 240.6448 -121904.1082 1491.7846 721.4919 0.0000 30994.3202 -67268.3854 301.8181 -67054.0631 -67045.7749 300.9302 -564.4183 -544.0984 459245.4895 -42.0000 -39.9186 TCL: membrane dimensions at step 178200: {16.5872770568 -15.3541359328} TCL: Waters to push Up: 4564 4630 4768 4834 4840 5086 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19300 19390 19711 20485 20539 20545 21124 21280 21766 22450 23452 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30945 32819 34717 36642 36720 41038 41470 42922 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10113 10188 10350 10353 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 15066 15102 15249 15288 15387 15471 15486 15489 15522 15615 15618 15825 16068 16077 19030 19060 19147 19234 19333 19357 19411 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 28519 30876 30882 30897 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 39946 40090 43207 43387 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 178200 PRESSURE: 429200 -326.857 115.766 -155.35 261.257 328.649 -203.83 -368.692 -127.681 217.161 GPRESSURE: 429200 -220 150.401 -76.8383 290.416 181.286 -86.8328 -439.355 -50.526 288.089 PRESSAVG: 429200 -41.0437 18.769 -122.339 171.244 -84.4752 55.2147 -328.682 20.3264 91.8742 GPRESSAVG: 429200 -34.3335 26.1699 -114.89 166.735 -97.4527 60.751 -326.02 29.7776 95.2732 ENERGY: 429200 2821.8957 12039.8776 6329.9325 252.1650 -122087.6423 1953.1721 717.3246 0.0000 30645.2015 -67328.0732 298.4184 -67110.1936 -67112.6067 301.3957 72.9843 83.1252 458756.9373 -11.2149 -12.1710 PRESSURE: 429250 -137.628 -135.174 24.7779 -245.715 232.026 -245.917 110.432 -30.3459 101.995 GPRESSURE: 429250 -117.612 -128.796 50.0001 -249.69 253.304 -296.79 14.3148 -68.5424 139.819 PRESSAVG: 429250 -22.0947 -140.355 -46.943 -113.575 58.0878 -110.52 -166.252 55.7727 -30.2574 GPRESSAVG: 429250 -22.6584 -143.997 -52.709 -112.786 58.5272 -119.17 -164.81 51.1044 -30.061 ENERGY: 429250 2786.9503 12015.3771 6355.0939 244.2612 -122246.5523 1929.2109 742.3577 0.0000 30793.2046 -67380.0966 299.8596 -67165.0049 -67158.4634 301.6118 65.4643 91.8367 459392.2167 1.9119 1.9360 TCL: membrane dimensions at step 178300: {16.6076341939 -15.3360328601} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5218 5284 5416 5482 5611 5713 5737 5740 5800 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 20485 20539 21124 21766 23452 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30945 32819 34717 36642 36720 41038 41470 42922 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10113 10122 10188 10350 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 15066 15102 15249 15288 15387 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19357 19558 19678 19744 19813 20764 21346 22462 22579 24229 24403 24487 24979 25393 25849 26110 27346 28519 30876 30882 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 39946 40090 43207 43387 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 178300 PRESSURE: 429300 -162.961 166.126 -247.606 143.25 -393.262 -59.1109 159.174 32.3743 -178.066 GPRESSURE: 429300 -64.0216 122.347 -147.087 -21.3021 -374.825 -63.3538 194.029 -48.8827 -245.536 PRESSAVG: 429300 77.1378 -11.4984 -117.174 -101.306 -35.8272 -147.4 137.996 14.7435 -61.8934 GPRESSAVG: 429300 72.4033 -8.05566 -126.533 -112.637 -32.4461 -142.606 136.631 6.91643 -59.2731 ENERGY: 429300 2782.8279 12011.4153 6326.0627 246.8883 -121984.1604 1776.2403 727.4653 0.0000 30754.5034 -67358.7573 299.4828 -67141.6862 -67147.9690 300.5825 -244.7630 -228.1274 459242.4744 -6.8609 -6.4386 PRESSURE: 429350 -109.453 -0.782978 92.9966 -62.2261 -535.082 -290.812 86.1845 -137.28 -322.432 GPRESSURE: 429350 -10.3359 148.345 100.45 -30.8327 -504.105 -178.239 63.6845 -218.567 -343.999 PRESSAVG: 429350 16.4415 -138.132 7.74577 -200.792 36.3772 12.4897 303.876 102.203 54.4345 GPRESSAVG: 429350 20.8756 -144.763 14.5762 -185.64 42.4223 19.4077 306.712 107.597 49.8426 ENERGY: 429350 2810.9652 11944.8115 6308.8476 234.3551 -122126.4972 1776.9129 743.6370 0.0000 30845.9332 -67461.0347 300.3731 -67243.5415 -67251.1515 301.0626 -322.3221 -286.1465 458381.6334 35.7511 37.7135 TCL: membrane dimensions at step 178400: {16.6542570692 -15.317498705} TCL: Waters to push Up: 4453 4564 4594 4630 4768 4834 4840 4975 5215 5284 5416 5482 5611 5713 5737 5740 5800 5827 5836 5905 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 20485 20539 20545 21124 21280 21766 22450 23452 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30945 32819 34717 36642 36720 40735 41038 41470 42922 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10113 10188 10350 10353 10371 10383 10461 10590 10596 10698 10818 10821 14913 14949 14955 15066 15249 15288 15357 15387 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19558 19678 19744 19813 20764 21346 22462 22579 24229 24403 24487 24979 25393 25849 26110 27346 28519 30876 30882 32765 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 39964 40090 43207 43387 43846 43858 44842 44932 45253 45319 45634 46891 TCL: Reassign waters to push at step: 178400 PRESSURE: 429400 278.478 -403.07 386.797 -328.624 93.3371 -146.58 135.723 395.762 48.0595 GPRESSURE: 429400 301.326 -231.18 284.646 -232.976 178.007 -255.643 278.199 223.02 30.2342 PRESSAVG: 429400 63.4197 -76.8825 372.352 -98.7382 -33.8666 -276.899 204.763 78.3803 28.3114 GPRESSAVG: 429400 67.8992 -72.7026 374.975 -105.364 -36.9672 -289.432 196.205 84.3008 20.2333 ENERGY: 429400 2779.9450 12017.8837 6296.2300 243.5148 -122354.9446 1967.4989 758.6542 0.0000 30928.2036 -67363.0142 301.1742 -67149.0574 -67144.1636 301.0625 139.9583 169.8558 458647.1292 19.2882 17.0551 PRESSURE: 429450 -361.776 6.00065 -301.808 236.515 -110.772 -55.4891 -520.409 257.102 -154.039 GPRESSURE: 429450 -355.04 -14.1986 -322.514 178.334 -70.3264 -41.0836 -465.295 234.702 -106.286 PRESSAVG: 429450 -127.369 -160.352 16.3726 31.8387 -0.82918 -107.889 -223.528 355.473 57.3607 GPRESSAVG: 429450 -136.335 -160.772 10.8148 27.5096 -4.53863 -109.604 -218.638 351.457 70.55 ENERGY: 429450 2846.6296 11971.4354 6302.0930 255.8114 -122262.1656 1892.2903 744.1351 0.0000 30866.0308 -67383.7400 300.5688 -67164.1980 -67181.9674 301.3535 -208.8621 -177.2174 458345.6059 -23.6126 -23.4413 TCL: membrane dimensions at step 178500: {16.641296574 -15.3196627152} TCL: Waters to push Up: 4453 4564 4573 4630 4834 4840 4975 5086 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 20485 20539 20545 20818 21124 21280 21766 22450 23452 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30945 32819 34717 36642 36720 40735 41038 41470 42922 44257 44581 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4855 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10113 10188 10353 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15186 15249 15288 15357 15387 15471 15486 15489 15522 15615 15618 15825 15849 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19834 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 28519 30876 30882 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 39946 40090 43207 43387 43846 43858 44932 45319 45634 46891 TCL: Reassign waters to push at step: 178500 PRESSURE: 429500 107.622 54.9598 -330.846 -10.4906 458.949 120.366 -279.915 -239.923 -134.728 GPRESSURE: 429500 254.09 17.4117 -261.717 -3.25254 445.175 150.884 -221.025 -77.2847 -156.612 PRESSAVG: 429500 -26.2952 -12.5821 -219.706 65.1302 1.46097 232.247 -322.119 146.499 69.4699 GPRESSAVG: 429500 -26.7272 -11.6554 -212.295 63.811 6.17887 233.611 -323.017 155.036 63.4796 TIMING: 429500 CPU: 5018.49, 0.0279139/step Wall: 5018.49, 0.0279139/step, 0.562154 hours remaining, 87820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 429500 2759.9361 11944.0425 6261.5508 248.9418 -121972.1124 1831.9140 727.7479 0.0000 30848.6067 -67349.3726 300.3991 -67133.5633 -67139.1945 300.8352 143.9473 180.8842 458367.1390 14.8786 14.3104 PRESSURE: 429550 357.999 184.588 78.7315 214.082 -341.741 -28.3521 333.678 -431.575 -131.203 GPRESSURE: 429550 253.41 202.669 80.3992 90.6692 -232.768 -11.9777 302.667 -442.413 -69.4715 PRESSAVG: 429550 83.0347 74.89 -300.718 -21.4301 -8.00763 134.977 -127.921 -239.401 -11.0715 GPRESSAVG: 429550 81.5138 76.4474 -293.482 -18.9691 -13.2085 132.468 -134.341 -229.937 -7.97391 ENERGY: 429550 2736.0204 12004.8933 6280.4345 247.3828 -121897.4280 1711.4078 741.5853 0.0000 30864.2712 -67311.4326 300.5517 -67099.5787 -67088.1969 300.3939 -38.3149 -16.2763 458513.6914 21.3185 20.1105 TCL: membrane dimensions at step 178600: {16.5861007043 -15.3218668002} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 20818 21124 21280 21766 22450 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30867 30945 32819 34717 36642 36720 40735 41038 42922 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5632 5662 5809 9855 9906 9939 9945 10188 10350 10353 10383 10461 10590 10596 10623 10698 10818 10821 14913 14949 15066 15249 15288 15357 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 28519 30876 30882 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 43207 43387 43846 43858 44932 45319 45634 46891 TCL: Reassign waters to push at step: 178600 PRESSURE: 429600 -25.961 -207.097 215.451 -25.7108 248.804 498.568 406.297 262.976 -580.931 GPRESSURE: 429600 -56.7811 -239.42 165.186 117.933 302.022 404.812 412.394 215.208 -521.209 PRESSAVG: 429600 55.9027 -59.138 -94.6066 73.9411 -112.999 207.139 164.101 -219.367 -44.9736 GPRESSAVG: 429600 50.0444 -68.0337 -106.15 67.3007 -105.558 205.121 179.965 -225.025 -45.6186 ENERGY: 429600 2733.0938 12030.5199 6259.3152 249.8927 -121895.4544 1649.7262 749.1479 0.0000 30863.7161 -67360.0425 300.5462 -67142.8019 -67150.9560 300.5054 -119.3627 -91.9896 458882.4922 -34.0233 -33.7107 PRESSURE: 429650 -272.173 -296.278 18.8645 -403.816 -7.25 400.404 -7.8236 601.314 -474.128 GPRESSURE: 429650 -156.011 -394.184 150.161 -310.287 -1.99076 259.896 -20.7328 680.559 -467.52 PRESSAVG: 429650 -42.413 -183.454 89.4139 -82.098 -22.7513 135.069 147.979 207.065 -144.457 GPRESSAVG: 429650 -28.8205 -183.901 87.8267 -78.3123 -34.3292 154.917 146.293 202.458 -137.468 ENERGY: 429650 2871.4438 11850.0251 6273.2661 241.6333 -122235.8927 1792.1577 748.5419 0.0000 30968.5276 -67490.2970 301.5669 -67276.2886 -67269.0515 300.7146 -251.1836 -208.5071 459201.9948 -69.8736 -66.8727 TCL: membrane dimensions at step 178700: {16.6034440015 -15.3514330219} TCL: Waters to push Up: 4453 4564 4630 4834 4840 4975 5215 5284 5416 5482 5611 5737 5740 5827 5836 5905 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30945 32819 34717 34744 36642 36720 40735 41038 42922 44257 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5632 5662 5809 9906 9945 10113 10350 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 14994 15066 15249 15288 15357 15471 15486 15489 15522 15615 15618 16068 16077 19030 19060 19147 19234 19333 19357 19411 19450 19558 19678 19744 19813 20764 21346 22462 22579 24229 24487 24979 25849 26110 27346 28519 30876 30882 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39331 39829 43207 43387 43846 43858 44932 45634 46891 TCL: Reassign waters to push at step: 178700 PRESSURE: 429700 238.957 102.969 -4.26582 32.1856 -252.986 -190.449 -174.866 274.891 -310.292 GPRESSURE: 429700 178.952 65.2661 -61.9111 60.8167 -165.174 -96.7089 -149.978 202.764 -305.646 PRESSAVG: 429700 -66.3916 -180.521 178.801 -341.667 13.3304 28.124 59.3535 397.796 -46.4637 GPRESSAVG: 429700 -70.1362 -182.849 186.017 -344.964 18.5416 19.317 53.2228 405.049 -51.0975 ENERGY: 429700 2809.5308 12073.7833 6372.8517 259.7761 -122156.2317 1785.4221 741.8293 0.0000 30756.5675 -67356.4708 299.5029 -67138.2149 -67150.2407 300.2196 -108.1072 -97.2893 459010.3458 -33.1750 -34.2307 PRESSURE: 429750 260.553 192.313 68.8209 268.918 -112.03 611.76 -42.076 392.737 -240.765 GPRESSURE: 429750 219.632 4.93691 139.029 312.474 -108.799 555.25 -189.039 495.805 -165.502 PRESSAVG: 429750 42.193 95.1902 100.185 136.406 134.337 136.219 -15.4089 326.974 45.8582 GPRESSAVG: 429750 41.4547 99.9542 107.128 135.68 138.037 120.502 -20.7141 325.508 48.6436 ENERGY: 429750 2815.2373 12118.1024 6316.1205 258.6848 -121889.2359 1755.4319 706.3449 0.0000 30593.8872 -67325.4268 297.9187 -67106.7268 -67120.7632 299.9855 -30.7472 -18.2231 459143.1189 74.1294 76.0450 TCL: membrane dimensions at step 178800: {16.6422087943 -15.3113071242} TCL: Waters to push Up: 4453 4564 4630 4834 4840 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 19126 19132 19300 19390 19711 20485 20539 20545 21124 21280 21766 23452 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 34744 36642 36720 40735 41038 42922 44257 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9906 9939 9945 10113 10350 10353 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15249 15288 15357 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19813 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 30876 30882 32855 34726 34732 34762 34780 36588 36657 36850 36856 37558 37606 38086 38497 38677 38833 39331 39829 39946 43207 43387 43846 44842 44932 45634 46891 TCL: Reassign waters to push at step: 178800 PRESSURE: 429800 -543.172 110.942 164.332 254.536 307.445 424.257 -28.9348 -97.2916 -210.742 GPRESSURE: 429800 -337.46 33.8904 165.447 328.478 266.551 555.754 -26.3301 -112.631 -257.361 PRESSAVG: 429800 -30.2878 109.694 182.392 230.601 -0.454878 399.002 28.9427 28.5892 -76.9529 GPRESSAVG: 429800 -24.2049 99.6213 180.362 228.181 2.35343 416.909 24.4206 30.9101 -84.1617 ENERGY: 429800 2756.2909 12016.8091 6316.5837 261.7303 -122133.5871 1578.1567 742.9601 0.0000 31146.5589 -67314.4975 303.3005 -67102.8318 -67087.9540 301.1680 -148.8229 -109.4233 458764.3256 -35.8985 -35.3377 PRESSURE: 429850 -391.129 14.0066 -43.0994 71.6579 -150.947 -223.606 -70.138 -399.337 -214.314 GPRESSURE: 429850 -365.974 43.8633 10.0716 214.58 -137.474 -55.4262 -39.6175 -578.073 -176.917 PRESSAVG: 429850 47.9355 54.9169 -54.8132 195.543 15.613 186.316 -210.223 -253.343 74.2985 GPRESSAVG: 429850 49.8196 63.1718 -62.0195 195.867 7.79199 177.93 -204.168 -253.688 83.5178 ENERGY: 429850 2788.1799 12032.6661 6303.4303 266.8189 -122222.4949 1785.7573 752.7439 0.0000 30947.4752 -67345.4232 301.3619 -67131.7245 -67124.4037 301.0701 -252.1299 -226.7881 459536.6051 45.9490 47.0431 TCL: membrane dimensions at step 178900: {16.6288082711 -15.216093105} TCL: Waters to push Up: 4453 4564 4630 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21766 23452 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 34744 36642 36720 40735 41038 42922 44257 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9906 9939 9945 10113 10350 10353 10371 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15249 15288 15357 15471 15486 15489 15522 15615 15618 16068 16077 19030 19060 19147 19195 19234 19357 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 24403 24979 25849 26110 27346 30876 30882 32855 34726 34732 34762 34780 36588 36657 36850 37558 37606 37852 38086 38497 38677 38833 39331 39829 39964 43207 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 178900 PRESSURE: 429900 -38.1341 -9.40857 -622.707 -54.9759 88.7098 -178.914 -186.436 29.993 112.771 GPRESSURE: 429900 -186.133 -135.969 -547.012 -23.2181 126.534 -180.523 -144.292 59.6263 311.148 PRESSAVG: 429900 -44.0923 9.70662 -316.555 60.2896 -14.6457 22.1182 -102.638 14.6902 31.8722 GPRESSAVG: 429900 -52.5586 1.47749 -308.15 58.8818 -12.6976 24.5436 -94.7801 6.55747 35.4346 ENERGY: 429900 2765.6018 12003.6345 6357.5352 262.0932 -122360.7412 1830.6181 753.1678 0.0000 30877.5275 -67510.5630 300.6807 -67295.6017 -67294.2375 300.6650 54.4488 83.8497 458937.6888 -8.9553 -9.9405 PRESSURE: 429950 -715.979 -174.678 -80.0762 -407.946 61.6435 -65.5164 27.6962 404.493 434.467 GPRESSURE: 429950 -601.039 -219.251 -39.5575 -239.07 46.2392 -138.056 28.4757 406.994 381.425 PRESSAVG: 429950 -37.0215 -45.2021 -382.561 -209.972 -16.9966 -202.619 -53.6705 117.198 -30.464 GPRESSAVG: 429950 -34.2542 -39.7397 -385.79 -202.062 -12.9215 -202.788 -62.346 116.575 -36.195 ENERGY: 429950 2753.8577 11953.7081 6288.8034 253.2564 -121878.3686 1699.1201 738.3171 0.0000 30806.4980 -67384.8078 299.9891 -67173.2468 -67164.6474 299.9991 -73.2895 -57.7915 459628.1982 -28.1607 -27.7902 TCL: membrane dimensions at step 179000: {16.6382935806 -15.2115447811} TCL: Waters to push Up: 4453 4564 4630 4834 4840 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21766 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 36720 40735 41038 42922 44257 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10113 10350 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 14994 15066 15102 15249 15288 15357 15471 15486 15489 15522 15615 15618 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 27346 27514 28519 30876 30882 32855 34726 34732 34762 34780 36588 36657 36723 36850 37558 37606 38086 38497 38677 38833 39829 40264 43207 43387 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 179000 WRITING COORDINATES TO DCD FILE AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 430000 -378.019 140.509 -244.902 -5.03358 -717.499 -65.6028 -284.625 98.0694 366.89 GPRESSURE: 430000 -302.782 119.738 -192.288 -150.366 -548.732 -50.1523 -212.547 188.805 224.363 PRESSAVG: 430000 3.41914 12.6892 -163.765 -195.331 11.4648 -253.82 -152.125 61.6925 -60.9003 GPRESSAVG: 430000 8.39538 21.7385 -161.359 -198.29 10.1022 -252.614 -161.388 62.0978 -58.7006 TIMING: 430000 CPU: 5032.53, 0.0280786/step Wall: 5032.53, 0.0280786/step, 0.561572 hours remaining, 88073 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430000 2729.2153 12060.6927 6327.7186 253.4078 -122095.3850 1580.1041 726.9339 0.0000 30995.0462 -67422.2663 301.8251 -67209.1720 -67204.5601 300.5749 -242.8756 -209.0502 459562.2543 -15.3388 -13.4010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 PRESSURE: 430050 708.679 -139.169 -149.666 61.6823 21.1904 -189.336 -173.629 -366.212 -208.023 GPRESSURE: 430050 642.879 -84.6322 -106.855 23.0385 -22.9952 -113.636 -178.516 -176.593 -106.043 PRESSAVG: 430050 11.9347 -35.0453 -132.406 30.6542 33.7297 -147.152 -109.988 -151.6 80.3382 GPRESSAVG: 430050 4.64898 -55.3769 -134.313 31.6961 35.3117 -145.087 -105.625 -158.023 80.1749 ENERGY: 430050 2746.1417 12043.8885 6304.0260 253.1052 -122003.0636 1696.6463 731.7741 0.0000 30935.6936 -67291.7881 301.2472 -67078.5839 -67077.5260 299.9457 173.9489 171.2805 459189.1684 42.0009 40.0452 TCL: membrane dimensions at step 179100: {16.6075046653 -15.2045548703} TCL: Waters to push Up: 4453 4564 4630 4834 4840 4975 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 18952 19126 19132 19300 19390 19711 20485 20539 20545 21124 21766 22450 23452 23800 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30945 32819 34717 36642 36720 40735 41038 42922 44257 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5662 5809 9906 9945 10113 10350 10353 10371 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 15066 15102 15186 15249 15288 15357 15471 15486 15489 15522 15615 15618 16068 16077 19030 19060 19147 19234 19333 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 28519 30876 30882 32855 34726 34732 34762 36588 36657 36723 36850 36856 37558 37606 37852 38086 38497 38677 38833 39829 39964 40264 43207 43387 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 179100 PRESSURE: 430100 261.235 -256.586 19.9432 -339.221 172.002 8.4394 60.3719 -343.404 249.286 GPRESSURE: 430100 336.343 -128.636 161.127 -440.326 272.406 -18.9577 -47.6253 -186.284 178.813 PRESSAVG: 430100 -43.533 -94.2052 -67.7684 -63.9769 51.0593 37.4468 -161.262 -217.344 20.0566 GPRESSAVG: 430100 -43.62 -83.6618 -67.7286 -67.1945 43.3921 36.0701 -173.253 -209.476 24.3559 ENERGY: 430100 2820.3622 12017.4486 6251.7852 251.8559 -122253.8134 1983.9226 734.9448 0.0000 30839.1328 -67354.3614 300.3069 -67137.5105 -67144.4422 300.7733 227.5080 262.5207 458086.7863 9.1943 8.0427 PRESSURE: 430150 369.719 191.316 84.6072 -29.522 -222.041 388.36 53.9814 134.954 24.8897 GPRESSURE: 430150 381.115 205.239 89.6532 -270.37 -250.282 300.352 -40.6622 145.563 116.511 PRESSAVG: 430150 31.902 -48.2963 -26.88 -210.744 48.7578 350.153 52.8804 29.8345 -12.9831 GPRESSAVG: 430150 34.0232 -42.7804 -28.2242 -208.907 61.7191 351.668 55.6778 23.2563 -24.0754 ENERGY: 430150 2738.5022 12039.0420 6237.3531 255.0099 -122379.6051 1970.8801 760.8310 0.0000 30888.3196 -67489.6673 300.7858 -67272.3447 -67281.4617 300.9552 57.5225 82.4480 457891.7068 22.5589 23.8889 TCL: membrane dimensions at step 179200: {16.5628080508 -15.1935271036} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5284 5416 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 19126 19132 19300 19390 19711 20485 20539 20545 21124 21766 23800 25804 25852 25921 26512 27916 28159 28291 28984 29017 30702 30945 32819 34717 36642 36720 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5113 5158 5662 5809 9906 9939 9945 10113 10350 10353 10383 10461 10590 10596 10623 10698 10818 10821 14913 14949 14955 15066 15186 15249 15288 15357 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 28519 30876 30882 32855 34726 34732 34762 34780 36588 36657 36850 37558 37606 38086 38497 38677 38833 39331 39829 39946 39964 43207 43387 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 179200 PRESSURE: 430200 59.8162 -29.2517 394.426 -194.171 84.7846 -414.062 233.823 -93.9706 258.858 GPRESSURE: 430200 139.229 -63.9868 459.704 -141.586 97.0537 -377.386 183.866 -89.8136 264.455 PRESSAVG: 430200 51.3771 13.09 220.73 -235.706 -125.806 13.8642 178.99 33.744 8.05822 GPRESSAVG: 430200 54.5117 15.4366 224.289 -240.058 -132.895 17.6909 167.273 17.8464 14.4295 ENERGY: 430200 2758.9256 12090.9895 6307.2274 260.8630 -122077.7505 1724.6661 738.8333 0.0000 30689.1801 -67507.0655 298.8466 -67292.1740 -67290.6804 301.0578 134.4863 166.9128 457976.9914 -22.1236 -21.3179 PRESSURE: 430250 -82.2632 -346.278 134.843 -24.1603 -185.98 -320.43 -225.034 368.63 -229.712 GPRESSURE: 430250 -104.315 -328.639 218.219 14.9266 -121.884 -244.791 -160.808 540.174 -173.228 PRESSAVG: 430250 -8.55382 19.0186 41.7734 125.504 19.2461 -369.906 -235.14 217.676 10.4888 GPRESSAVG: 430250 -9.34362 5.40104 41.5692 130.82 22.462 -372.924 -221.404 228.423 11.4124 ENERGY: 430250 2784.5839 11877.8043 6232.0675 257.0984 -121944.1182 1656.2026 721.4436 0.0000 30952.8284 -67462.0895 301.4140 -67252.7916 -67233.1866 300.1860 -165.9851 -133.1422 458584.6736 7.0604 8.1769 TCL: membrane dimensions at step 179300: {16.5651034451 -15.1837817202} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 18952 19126 19132 19300 19390 19432 19636 19669 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 26512 28159 28291 28984 29017 30702 30945 32708 32819 34717 36642 36720 40735 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4702 4771 4855 4948 4966 5158 5662 5809 9855 9906 9939 9945 10113 10350 10353 10383 10455 10461 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15186 15249 15357 15387 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 28519 30876 30882 32855 34726 34732 34780 36588 36657 36850 37558 37606 38086 38497 38677 38833 39643 39829 39946 43207 43387 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 179300 PRESSURE: 430300 -150.002 -23.5514 200 207.471 247.188 -305.462 -181.212 -123.779 94.0438 GPRESSURE: 430300 -42.9652 48.3835 39.351 287.682 225.156 -201.142 -276.578 -325.184 149.952 PRESSAVG: 430300 -64.0257 -242.591 206.904 102.064 30.9531 -198.933 -247.911 205.054 -36.0495 GPRESSAVG: 430300 -62.9492 -242.148 199.668 109.477 27.9855 -183.979 -256.364 198.761 -37.1889 ENERGY: 430300 2758.0874 12031.7568 6324.0100 243.4814 -121727.8663 1665.0527 745.6973 0.0000 30672.5101 -67287.2706 298.6843 -67075.7819 -67065.6960 299.9621 63.7434 110.7144 458690.1058 -23.0407 -24.0509 PRESSURE: 430350 -195.096 85.5723 -109.132 -25.6618 -4.45768 -184.192 -78.6918 -91.862 -901.88 GPRESSURE: 430350 -305.522 121.046 -176.137 7.69757 262.007 -142.014 -34.979 -142.094 -902.926 PRESSAVG: 430350 62.2746 205.849 39.2135 230.607 -20.7937 -213.739 -170.665 -73.1797 -64.6306 GPRESSAVG: 430350 63.6354 211.263 30.8047 228.122 -20.175 -215.419 -164.733 -65.564 -66.5902 ENERGY: 430350 2773.0765 12040.5835 6267.5446 246.3649 -121751.9715 1548.3588 726.8639 0.0000 30786.9994 -67362.1798 299.7992 -67147.7504 -67146.7450 299.8299 -367.1446 -315.4805 459227.7684 -7.7166 -7.7099 TCL: membrane dimensions at step 179400: {16.5465220116 -15.1506735592} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19570 19636 19669 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 34744 36642 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9906 9945 10113 10350 10353 10383 10461 10590 10596 10623 10698 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 28519 30876 30882 32855 34726 34732 34780 36588 36657 36850 37558 38086 38497 38677 38833 39643 39829 39946 43207 43387 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 179400 PRESSURE: 430400 -77.479 527.889 89.5745 254.956 -319.726 107.293 400.398 -16.9923 98.0804 GPRESSURE: 430400 -7.05941 418.538 -112.287 186.86 -400.873 25.0358 597.237 -72.6023 116.281 PRESSAVG: 430400 -8.40726 343.153 -69.7049 171.757 -23.6196 -124.957 117.347 -129.138 -8.90691 GPRESSAVG: 430400 -8.2271 334.953 -63.9014 169.05 -20.6691 -129.169 118.735 -121.444 -12.6196 ENERGY: 430400 2814.5035 12101.8723 6292.0255 246.2647 -122228.8519 1805.7388 723.9723 0.0000 30961.5061 -67282.9687 301.4985 -67068.4500 -67065.8256 299.9815 -99.7083 -97.2171 457956.2490 -13.6446 -13.8386 PRESSURE: 430450 -351.736 -246.653 113.726 -226.073 298.808 398.362 237.741 78.0825 231.731 GPRESSURE: 430450 -287.053 -246.829 -38.7237 -185.117 272.207 286.465 375.991 75.9882 224.957 PRESSAVG: 430450 12.5138 -139.416 79.3858 -268.411 13.643 373.784 297.188 113.703 -64.2571 GPRESSAVG: 430450 9.04933 -132.628 66.2668 -279.962 3.81551 378.276 304.343 108.34 -53.8414 ENERGY: 430450 2775.0135 11964.7544 6320.9132 256.3808 -122310.0496 1961.7352 772.0542 0.0000 30956.7640 -67302.4343 301.4523 -67088.0281 -67083.5278 300.5180 59.6010 70.0370 457659.9837 -12.7001 -13.6588 TCL: membrane dimensions at step 179500: {16.5389832294 -15.1793573603} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19432 19636 19711 20485 20539 21124 21766 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30945 32819 34717 36642 36720 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5662 5809 9855 9906 9945 10113 10350 10353 10383 10461 10590 10596 10623 10698 10821 14913 14949 14955 14994 15057 15066 15102 15186 15249 15288 15357 15471 15486 15489 15522 15615 15618 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24979 25849 26110 27346 27514 30876 30882 32855 34726 34732 34780 36588 36657 36850 37558 38086 38497 38677 38833 39643 39829 39946 39964 43207 43387 43846 43858 44842 44932 45094 45319 45634 46891 TCL: Reassign waters to push at step: 179500 PRESSURE: 430500 23.7123 -252.59 379.02 -115.386 -14.6288 557.219 256.654 243.648 866.954 GPRESSURE: 430500 62.1039 -133.322 509.756 -106.476 66.6535 492.159 309.539 230.064 850.804 PRESSAVG: 430500 -51.1275 -222.971 87.1852 -192.485 -100.307 260.616 88.9511 -131.038 88.6671 GPRESSAVG: 430500 -45.3775 -213.203 96.666 -185.269 -97.7741 252.172 78.673 -125.447 83.8089 TIMING: 430500 CPU: 5046.51, 0.0279736/step Wall: 5046.51, 0.0279736/step, 0.555586 hours remaining, 87798 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430500 2738.3245 12060.1134 6299.9053 249.6601 -122280.9885 1932.8808 709.7460 0.0000 30930.9580 -67359.4004 301.2010 -67141.2528 -67151.4750 300.4454 292.0124 326.5204 457263.4447 -20.9223 -19.7809 PRESSURE: 430550 -407.339 215.365 110.139 299.254 652.865 428.861 -139.653 422.634 167.255 GPRESSURE: 430550 -284.737 260.12 124.538 237.746 600.702 373.501 -172.863 427.126 161.012 PRESSAVG: 430550 30.4478 -56.5004 98.3844 48.4769 9.15316 307.068 -85.4062 160.353 104.384 GPRESSAVG: 430550 30.1543 -58.7051 95.7278 49.0313 6.70228 317.625 -82.224 158.177 111.582 ENERGY: 430550 2663.4985 11969.1881 6306.5216 242.0746 -121876.4051 1518.5810 732.8578 0.0000 31112.8946 -67330.7888 302.9727 -67115.8217 -67113.7556 300.4172 137.5937 158.9923 457588.1792 47.9949 49.4797 TCL: membrane dimensions at step 179600: {16.5607272328 -15.2408551206} TCL: Waters to push Up: 4453 4564 4630 4834 4840 5086 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 16227 18952 19126 19132 19300 19390 19432 19636 19711 20485 20539 20545 21124 21766 22450 23452 23800 25804 25852 26512 28159 28984 29017 30702 30945 32708 32819 34717 36642 36720 40735 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4771 4948 4966 5158 5662 5809 9906 9939 9945 10113 10353 10383 10461 10545 10590 10596 10623 10698 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 38833 39643 39829 43207 43846 43858 44842 44932 45094 45319 45634 46891 TCL: Reassign waters to push at step: 179600 PRESSURE: 430600 -121.668 -38.7454 148.882 16.9663 363.086 -64.163 -199.444 47.7151 311.829 GPRESSURE: 430600 -86.7954 -23.4315 125.768 65.1404 345.653 -131.341 -233.541 -179.687 314.211 PRESSAVG: 430600 74.9843 171.3 -51.1956 247.795 -106.802 -61.0255 -327.733 92.0812 -93.3042 GPRESSAVG: 430600 77.7581 174.58 -46.6267 251.798 -107.412 -59.6132 -333.144 86.7057 -93.0642 ENERGY: 430600 2750.0346 12011.7470 6340.6391 246.4924 -122101.2805 1752.8736 737.5920 0.0000 31028.6199 -67233.2818 302.1521 -67020.5379 -67010.4936 302.0623 184.4155 191.0228 457803.6395 -41.7073 -40.9060 PRESSURE: 430650 -246.239 295.961 -134.245 202.849 -341.418 199.133 -114.06 97.4126 357.645 GPRESSURE: 430650 -236.329 208.166 -172.956 114.922 -299.57 97.971 -123.926 166.184 401.898 PRESSAVG: 430650 52.5283 1.00326 28.1543 -21.57 -19.0438 20.8079 -219.608 9.82388 80.8608 GPRESSAVG: 430650 51.1667 -11.1618 24.9905 -21.6495 -15.8116 16.4781 -214.353 9.17803 81.9895 ENERGY: 430650 2735.0685 12070.3448 6322.5846 238.4807 -121813.0360 1522.7205 727.9867 0.0000 31088.9183 -67106.9320 302.7392 -66894.4351 -66881.6063 301.4887 -76.6707 -44.6667 457890.5500 38.1151 39.1149 TCL: membrane dimensions at step 179700: {16.5239491847 -15.2676859986} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19636 19711 20485 21124 21766 22450 23800 25804 25852 26512 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 36720 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4702 4771 4948 4966 5158 5662 5809 9855 9906 9939 9945 10113 10188 10350 10353 10383 10461 10545 10590 10596 10623 10698 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15471 15486 15489 15522 15615 15618 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 19813 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 27346 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 38086 38497 38677 38833 39643 39829 40264 43207 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 179700 PRESSURE: 430700 109.599 -248.746 -455.014 -298.733 297.562 -414.447 -129.055 -140.594 -383.075 GPRESSURE: 430700 96.3328 -213.065 -542.662 -323.914 362.77 -513.466 -56.546 -127.869 -393.399 PRESSAVG: 430700 -92.6989 69.7764 -274.507 16.7097 -43.3043 -305.487 -86.4193 -213.192 -19.8063 GPRESSAVG: 430700 -92.7391 71.993 -276.741 13.598 -37.5781 -292.246 -87.7004 -212.089 -22.4378 ENERGY: 430700 2722.0441 12145.3077 6357.9284 237.4003 -121833.9056 1707.3263 726.4097 0.0000 30727.6647 -67209.8245 299.2214 -66997.3187 -66986.0944 300.6201 8.0285 21.9012 457910.2233 -51.9365 -50.9183 PRESSURE: 430750 -366.709 -32.5214 -532.051 -162.688 11.28 -375.879 -14.4233 -48.8556 473.099 GPRESSURE: 430750 -292.037 -71.0041 -638.437 -247.935 -88.1872 -384.848 41.0641 66.1917 599.512 PRESSAVG: 430750 -79.5681 -214.334 -444.302 -321.55 12.8937 -419.329 27.1583 -52.6005 -12.4833 GPRESSAVG: 430750 -71.6313 -207.527 -452.561 -318.486 -2.00781 -421.172 23.6675 -60.9246 -10.4619 ENERGY: 430750 2707.6873 11952.8757 6368.0491 238.4281 -121958.1844 1629.5591 737.1685 0.0000 31106.6552 -67217.7614 302.9120 -67003.5282 -66999.1555 300.2810 39.2235 73.0962 458413.5152 -26.3859 -28.0337 TCL: membrane dimensions at step 179800: {16.5554191558 -15.2618501736} TCL: Waters to push Up: 4453 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19636 19711 20485 20539 21124 21766 22450 23452 23800 25804 25852 25921 26512 28159 28291 28984 29017 30702 30945 32708 32819 34717 36720 40735 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4771 4966 5158 5662 5809 9855 9906 9939 9945 10113 10350 10353 10383 10461 10545 10590 10596 10623 10698 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 20764 21346 22462 22579 24229 24979 25849 26110 27346 30876 30882 30897 32855 34726 34732 34780 36588 36657 36723 36850 37558 38086 38497 38677 38833 39109 39643 39829 39946 43846 44842 44932 45202 45319 45634 46891 TCL: Reassign waters to push at step: 179800 PRESSURE: 430800 255.294 -67.2154 -326.996 -24.6355 -353.215 159.101 -214.887 -27.7438 107.217 GPRESSURE: 430800 252.699 -121.276 -272.621 -102.123 -190.686 159.376 -329.042 -113.426 44.5695 PRESSAVG: 430800 -9.90775 -56.6836 -450.63 -119.188 -95.4023 -166.389 -74.3671 -115.121 72.0866 GPRESSAVG: 430800 -9.21992 -70.1405 -446.887 -126.024 -86.4569 -176.917 -71.1866 -104.258 72.1815 ENERGY: 430800 2740.3981 11962.0776 6348.2767 234.2294 -121843.5838 1659.0270 712.0678 0.0000 30958.9822 -67228.5250 301.4739 -67015.8072 -67005.1146 300.6118 3.0986 35.5275 458119.0471 -11.0745 -7.8318 PRESSURE: 430850 109.329 50.9088 433.85 291.843 407.913 276.267 3.65262 -214.245 235.446 GPRESSURE: 430850 147.739 76.6699 401.392 260.932 495.331 382.759 -87.3516 -273.307 178.781 PRESSAVG: 430850 -83.6546 15.294 63.718 171.056 -37.0779 272.098 -133.676 -73.2758 17.9996 GPRESSAVG: 430850 -80.2858 18.009 60.0423 185.625 -36.6934 277.58 -141.677 -78.9469 16.9662 ENERGY: 430850 2753.9862 12003.0312 6299.5190 255.6971 -121924.0181 1805.8564 728.1177 0.0000 30889.9686 -67187.8420 300.8019 -66971.7513 -66976.2191 300.7767 250.8960 273.9504 458360.7280 -34.2443 -33.3377 TCL: membrane dimensions at step 179900: {16.5871557506 -15.2457978771} TCL: Waters to push Up: 4453 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21766 22450 23452 23800 25804 25852 25921 26512 28159 28984 29017 30702 30945 32708 32819 34717 34744 36642 36720 40735 41038 42922 44644 46624 46627 TCL: Waters to push Down: 4423 4480 4582 4585 4624 4651 4654 4702 4771 4948 4966 5158 5662 5809 9855 9906 9939 9945 10113 10350 10353 10383 10461 10545 10590 10596 10698 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 19813 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 28519 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 38086 38497 38677 38833 39109 39643 39829 39946 43846 44842 44932 45202 45319 45634 46891 TCL: Reassign waters to push at step: 179900 PRESSURE: 430900 -300.125 110.64 287.49 404.253 188.56 123.881 16.9914 -69.7367 -80.4527 GPRESSURE: 430900 -210.132 102.115 429.534 450.317 124.861 150.702 69.0707 -117.346 -32.8849 PRESSAVG: 430900 108.763 148.233 198.839 414.306 -60.0064 391.293 -170.845 -11.0413 -46.1581 GPRESSAVG: 430900 95.3591 143.046 210.479 425.428 -48.2349 386.575 -178.912 -19.0899 -41.1643 ENERGY: 430900 2770.9064 12079.5760 6319.0008 233.3889 -121732.8423 1581.8814 753.4128 0.0000 30772.6690 -67222.0069 299.6596 -67003.9057 -67013.1087 301.3764 -64.0057 -39.3852 457697.0226 0.8662 1.9866 PRESSURE: 430950 333.641 -89.7689 620.216 -50.5282 248.917 -401.821 523.745 -38.0488 -291.084 GPRESSURE: 430950 417.844 -137.223 619.92 29.3516 206.411 -407.566 483.067 -85.871 -251.612 PRESSAVG: 430950 33.3572 -148.86 272.952 70.0671 21.3071 50.1206 105.55 148.022 -53.0042 GPRESSAVG: 430950 41.1951 -148.934 278.82 57.3821 23.6804 57.8598 112.641 148.346 -57.4254 ENERGY: 430950 2797.6541 12053.3879 6362.3341 245.9517 -122058.6602 1807.2711 722.9423 0.0000 30855.6755 -67213.4435 300.4679 -66999.9938 -66991.9415 300.8663 97.1581 124.2141 457946.8327 0.5533 2.4834 TCL: membrane dimensions at step 180000: {16.6033257309 -15.3066366547} TCL: Waters to push Up: 4453 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21766 22450 23452 23800 25804 25852 25921 26512 27763 28159 28984 29017 30702 30945 32708 32819 34717 36642 36720 40735 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4624 4651 4654 4681 4771 4948 4966 5158 5809 9906 9939 9945 10113 10350 10353 10371 10383 10461 10545 10590 10596 10623 10698 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 15825 16068 16077 19030 19060 19147 19195 19333 19357 19411 19477 19558 19678 19744 19813 20764 21346 22462 22579 24229 24403 24979 25849 26110 27346 28519 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 36856 37558 38086 38497 38677 38833 39109 39643 39829 39946 43846 43858 44842 44932 45202 45319 45634 46891 TCL: Reassign waters to push at step: 180000 PRESSURE: 431000 -73.4725 -346.854 -9.94942 -479.544 -533.347 -211.683 260.142 309.792 67.4357 GPRESSURE: 431000 -19.9886 -258.932 77.1943 -589.241 -444.733 -267.634 420.032 352.797 36.9692 PRESSAVG: 431000 -27.5508 -179.114 124.52 -285.46 -31.2839 -155.609 237.404 303.875 -94.758 GPRESSAVG: 431000 -28.938 -174.804 104.94 -279.527 -35.3288 -159.601 242.683 314.698 -91.6133 TIMING: 431000 CPU: 5060.55, 0.0280635/step Wall: 5060.55, 0.0280635/step, 0.553475 hours remaining, 88127 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 431000 2826.3283 11873.2257 6292.7652 256.1319 -121852.0653 1677.5005 727.0037 0.0000 30891.6904 -67307.4197 300.8187 -67092.6723 -67091.8770 300.3307 -179.7947 -142.5840 457769.2620 -51.1975 -51.9601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 431000 WRITING COORDINATES TO DCD FILE AT STEP 431000 WRITING COORDINATES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 431050 224.013 -180.43 -190.084 -339.887 -116.54 -499.536 -60.2981 -91.8203 615.621 GPRESSURE: 431050 183.979 -219.459 -109.032 -331.113 -109.344 -540.395 -114.865 -143.546 693.059 PRESSAVG: 431050 19.1668 -92.5272 -49.4539 -247.701 -75.9151 -332.754 159.18 178.47 85.1576 GPRESSAVG: 431050 29.8516 -98.5848 -39.9405 -253.986 -76.8365 -338.74 149.638 174.945 73.7795 ENERGY: 431050 2771.5552 12147.1847 6394.0228 276.3086 -121915.4201 1700.8641 747.1417 0.0000 30773.4958 -67104.8471 299.6677 -66886.9336 -66899.9212 300.9690 241.0310 255.8979 457908.1728 9.4698 8.9315 TCL: membrane dimensions at step 180100: {16.5885888233 -15.2908389165} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 20485 20539 20545 21124 21766 22450 23452 25804 25852 26512 28159 28984 29017 30702 30945 32708 32819 34717 36720 40735 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5662 5809 9855 9906 9939 9945 10350 10353 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 20764 21346 22462 22579 23905 24229 24403 24487 24979 25849 26110 27346 27514 28519 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 38086 38497 38677 38833 39109 39643 39829 39946 40090 43846 43858 44842 44932 45202 45319 45634 46891 TCL: Reassign waters to push at step: 180100 PRESSURE: 431100 537.698 -185.796 109.354 -300.998 -521.621 85.0708 10.3735 66.5945 -666.423 GPRESSURE: 431100 518.483 -159.609 124.626 -161.997 -573.237 -20.1902 -3.9816 135.102 -494.08 PRESSAVG: 431100 34.1697 -3.5452 -139.449 -170.145 -85.8988 -464.428 -110.253 -246.213 26.9245 GPRESSAVG: 431100 23.7996 4.56843 -137.855 -170.473 -88.4537 -460.85 -109.31 -247.133 33.4417 ENERGY: 431100 2785.0689 12082.3367 6288.1914 247.4203 -122277.0945 1972.3671 749.8557 0.0000 30888.7164 -67263.1378 300.7897 -67051.3298 -67041.1747 301.2622 -216.7819 -182.9443 458028.4421 -8.2682 -10.4041 PRESSURE: 431150 142.784 53.4484 -66.9204 96.1079 215.658 -430.157 4.56435 -195.34 227.417 GPRESSURE: 431150 98.4156 133.132 -181.185 -4.40491 318.045 -387.968 97.1849 -153.548 240.857 PRESSAVG: 431150 -119.248 -25.015 -0.559159 -49.5039 -72.8571 45.3586 4.74703 84.2694 2.03703 GPRESSAVG: 431150 -114.145 -30.5266 -4.59752 -46.1676 -70.6009 53.3907 9.38704 67.874 -1.58921 ENERGY: 431150 2677.3489 11976.7727 6337.4710 241.3192 -122075.7698 1838.5557 716.8648 0.0000 31056.8414 -67230.5961 302.4269 -67018.5860 -67008.4624 300.9232 195.2861 219.1061 458073.7568 -63.3560 -62.1116 TCL: membrane dimensions at step 180200: {16.5934075348 -15.2791119639} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 10797 11181 14871 14880 14925 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21766 22450 23800 25804 25852 26512 27763 28159 28291 28984 29017 30702 30867 30945 32708 32819 34717 36642 36720 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10350 10353 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19234 19333 19357 19411 19450 19558 19678 19744 20764 21346 22462 22579 23905 24229 24403 24979 25849 26110 27346 28519 30876 30882 32855 34726 34732 36588 36657 36850 37558 38086 38677 38833 39109 39643 39829 39946 40090 40264 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 180200 PRESSURE: 431200 -121.832 -146.068 -322.737 3.19692 -394.021 -154.947 -337.531 167.057 -164.914 GPRESSURE: 431200 -110.889 -133.746 -227.287 -42.2928 -347.945 -8.03509 -281.732 193.593 -176.819 PRESSAVG: 431200 119.528 16.0882 23.7604 137.316 -105.52 -137.787 52.5984 249.547 -181.493 GPRESSAVG: 431200 124.04 15.103 25.5502 136.945 -105.83 -144.867 55.8633 258.745 -184.562 ENERGY: 431200 2782.3946 11991.6863 6320.8829 243.2960 -121675.7081 1628.5445 723.0487 0.0000 30830.9684 -67154.8866 300.2274 -66943.6781 -66929.4725 300.7669 -226.9225 -211.8841 458490.8727 -55.8285 -55.4509 PRESSURE: 431250 -5.68051 -85.529 366.238 -201.012 200.806 456.979 323.144 318.951 499.727 GPRESSURE: 431250 -72.9965 -24.7448 416.132 -199.407 239.862 300.737 175.623 249.887 610.315 PRESSAVG: 431250 -74.956 -40.5703 -6.76465 -16.2407 5.28294 -5.74449 -25.7223 175.926 -63.6582 GPRESSAVG: 431250 -73.354 -34.636 -2.71714 -18.883 8.47457 -2.12716 -30.1427 173.274 -63.6086 ENERGY: 431250 2695.5616 12072.6001 6350.7818 240.4006 -122221.2716 2067.5789 746.0704 0.0000 30891.7044 -67156.5738 300.8188 -66942.5001 -66935.5712 301.1038 231.6175 259.0603 458832.1339 -44.4438 -42.8293 TCL: membrane dimensions at step 180300: {16.5937642485 -15.2690224455} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 22450 23452 23800 25804 25852 26512 28159 28984 29017 30702 30867 30945 32708 32819 34717 36642 36720 40735 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5809 9906 9945 10350 10353 10371 10383 10455 10461 10545 10590 10596 10623 10698 10821 14913 14949 14955 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 20764 21346 22462 22579 23905 24229 24487 24979 25849 26110 26527 27346 28519 30876 30882 32855 34726 34732 34762 36588 36657 36723 36850 37558 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45094 45202 45319 45634 46891 TCL: Reassign waters to push at step: 180300 PRESSURE: 431300 -119.366 -115.059 230.687 -285.539 -107.56 25.095 93.344 -211.368 295.522 GPRESSURE: 431300 -124.933 -219.263 259.082 -294.722 58.5 13.5115 58.9352 -178.712 260.189 PRESSAVG: 431300 10.6572 -290.258 153.882 -462.558 -65.6439 59.7318 72.0911 -119.797 -21.2534 GPRESSAVG: 431300 16.4255 -281.094 150.125 -461.472 -77.889 53.5135 71.7491 -112.386 -13.4526 ENERGY: 431300 2754.4569 12091.4830 6302.1058 247.4512 -122043.7176 1764.2679 723.3602 0.0000 30934.0943 -67226.4983 301.2316 -67010.4478 -67011.4224 301.2858 22.8653 64.5853 458564.8727 -25.4134 -24.9720 PRESSURE: 431350 283.557 26.211 107.209 -88.0385 -147.281 246.582 -134.794 -142.75 -152.532 GPRESSURE: 431350 161.613 39.4033 185.862 -132.005 1.17545 258.49 -155.986 -55.5365 -153.635 PRESSAVG: 431350 64.9981 -45.0883 180.186 -165.662 59.532 128.288 -53.3187 -222.747 35.0572 GPRESSAVG: 431350 55.9383 -66.5304 188.373 -162.562 73.7372 129.318 -55.1804 -225.581 32.2086 ENERGY: 431350 2743.3438 12158.7452 6339.1913 246.4640 -121962.1973 1682.5920 725.8146 0.0000 30893.0447 -67173.0017 300.8318 -66958.6468 -66952.9127 300.8325 -5.4187 3.0512 458944.8356 53.1958 53.9614 LDB: TIME 5080.76 LOAD: AVG 2.6032 MAX 2.7434 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693542 LDB: TIME 5080.76 LOAD: AVG 2.6032 MAX 2.65293 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.693542 TCL: membrane dimensions at step 180400: {16.5756120054 -15.287318837} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 10797 11181 14871 14880 14925 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 20485 20539 20545 21124 21280 21766 22084 22450 23452 23800 25804 25852 26512 28159 28984 30702 30945 32708 32819 34717 36642 36720 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4948 4966 5158 5809 9906 9945 10101 10350 10353 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26527 27346 27514 28519 30876 30882 32855 34726 34732 34762 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 180400 PRESSURE: 431400 270.925 261.578 157.434 123.526 45.3463 -128.369 128.757 112.13 375.254 GPRESSURE: 431400 289.541 326.84 184.425 55.5264 26.5295 -214.284 -44.0059 138.698 425.724 PRESSAVG: 431400 69.2687 -55.67 90.6647 -141.446 -126.349 -112.595 26.7429 -171.62 7.96326 GPRESSAVG: 431400 66.9304 -53.0517 86.124 -148.123 -128.062 -116.804 25.3413 -173.294 16.5288 ENERGY: 431400 2749.3829 12053.2243 6285.4024 235.7739 -122071.6653 1828.6144 728.0736 0.0000 31003.0743 -67188.1195 301.9033 -66972.8945 -66969.2972 301.5115 230.5086 247.2648 458506.1515 -16.3724 -14.8677 PRESSURE: 431450 458.174 208.842 209.502 88.4302 -0.712272 -198.272 186.645 4.07659 -498.398 GPRESSURE: 431450 408.024 308.912 149.403 94.5744 120.697 -292.235 206.998 -113.686 -440.362 PRESSAVG: 431450 62.3278 197.879 160.491 72.6448 78.3601 -186.551 119.98 101.396 -77.1076 GPRESSAVG: 431450 68.9761 206.117 163.37 60.2938 77.7048 -176.279 129.439 89.3039 -76.3708 ENERGY: 431450 2765.6382 12040.4676 6294.3921 249.3050 -122084.5677 1996.7393 739.7315 0.0000 30892.0236 -67106.2702 300.8219 -66889.9795 -66889.2553 302.4634 -13.6454 29.4530 458177.3766 21.1934 23.4367 TCL: membrane dimensions at step 180500: {16.5738211629 -15.3223132755} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 21124 21280 21766 22450 23452 23800 25804 25852 25921 26512 28159 28291 28984 29017 30702 30867 30945 32708 32819 34717 34744 36642 36720 40735 41038 42922 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4771 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10350 10383 10455 10461 10545 10590 10596 10698 10821 14913 14949 14955 14994 15066 15102 15150 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 32855 34726 34732 34762 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 180500 PRESSURE: 431500 -341.029 186.407 -82.4353 58.6085 -188.526 391.976 71.8577 158.908 279.483 GPRESSURE: 431500 -234.264 110.82 -171.026 -4.55455 -263.865 397.799 136.959 122.608 313.454 PRESSAVG: 431500 76.8247 165.002 -113.889 21.9058 -34.4718 141.502 -9.19375 69.123 -2.27993 GPRESSAVG: 431500 75.7562 164.973 -113.524 25.5278 -32.0105 144.35 -8.43747 68.2811 -6.83801 TIMING: 431500 CPU: 5074.67, 0.0282417/step Wall: 5074.67, 0.0282417/step, 0.553067 hours remaining, 87829 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 431500 2802.4949 12146.5891 6301.8432 247.6109 -122191.6072 1813.6467 725.3099 0.0000 31060.0345 -67094.0780 302.4580 -66873.0960 -66889.1564 302.3957 -83.3574 -61.5582 458182.9755 13.3576 12.3026 PRESSURE: 431550 -104.474 -109.812 -124.57 -273.813 -226.288 160.037 118.363 -140.968 -174.077 GPRESSURE: 431550 -98.6412 -278.572 -121.559 -224.453 -213.018 133.164 21.2132 -237.009 -120.945 PRESSAVG: 431550 25.5876 -50.367 -104.243 -164.694 72.681 341.186 97.417 45.8222 69.0827 GPRESSAVG: 431550 29.7394 -58.7652 -112.089 -167.386 75.7907 333.658 99.4499 41.7591 63.0518 ENERGY: 431550 2774.2131 11965.7132 6300.2631 245.9943 -122292.7449 1956.3430 755.5447 0.0000 30948.2835 -67346.3901 301.3698 -67129.3915 -67128.4642 301.5100 -168.2797 -144.2013 458674.9962 55.7838 56.1940 TCL: membrane dimensions at step 180600: {16.6031975073 -15.3363248086} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 22450 23452 23800 25804 25852 25921 26512 28159 28984 30702 30834 30945 32708 32819 34717 36720 40735 41038 42922 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4771 4948 4966 5113 5158 5662 5809 9906 9939 9945 10350 10353 10383 10461 10545 10590 10596 10623 10698 10821 14913 14949 14955 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 32855 34726 34732 34762 36588 36657 36850 36856 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43846 44842 44932 45202 45319 45634 46891 TCL: Reassign waters to push at step: 180600 PRESSURE: 431600 -32.3702 13.3204 -91.3183 21.2922 207.26 -216.529 64.0823 -242.788 -256.423 GPRESSURE: 431600 -64.6404 -202.366 63.9647 -92.3851 239.479 -294.382 -33.4702 -144.433 -238.901 PRESSAVG: 431600 -14.1109 -337.075 -304.212 -412.893 13.9486 -21.529 -91.8043 -242.657 -18.6732 GPRESSAVG: 431600 -18.864 -329.848 -302.329 -422.274 12.72 -10.8291 -92.5775 -239.765 -8.12229 ENERGY: 431600 2807.7927 12096.3730 6308.6914 255.3875 -122152.7128 1804.2215 746.9757 0.0000 30716.2372 -67417.0337 299.1101 -67197.3300 -67209.8995 300.6080 -27.1778 -21.3542 458644.9330 -6.2785 -4.7554 PRESSURE: 431650 59.8651 -657.457 790.739 -234.447 -369.751 -373.089 429.88 -142.16 52.1489 GPRESSURE: 431650 26.5225 -629.029 762.266 -101.521 -257.19 -381.838 373.137 -152.555 -16.5356 PRESSAVG: 431650 -75.1442 -305.388 196.774 -84.849 25.4796 -124.16 63.3331 15.5714 61.5937 GPRESSAVG: 431650 -76.486 -309.854 189.739 -76.9938 25.5464 -142.031 70.414 24.5526 54.2571 ENERGY: 431650 2769.6104 12058.9602 6345.7410 253.4728 -121913.7715 1444.9562 741.3259 0.0000 30722.2727 -67577.4322 299.1689 -67358.3512 -67367.8905 299.4762 -85.9123 -82.4011 458696.5079 3.9763 1.1058 TCL: membrane dimensions at step 180700: {16.5978217179 -15.2709141535} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 22450 23452 23800 25804 25852 25921 26512 28159 28984 30702 30945 32708 32819 34717 40735 41038 42922 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4771 4897 4948 4966 5113 5158 5662 5809 9906 9939 9945 10350 10353 10383 10455 10461 10545 10590 10596 10623 10698 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 19813 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26746 27346 28519 30876 30882 32855 34726 34732 34762 36588 36657 36723 36850 37558 38086 38497 38677 38833 39643 39829 39946 40090 40264 43846 44842 44932 45094 45319 45634 46891 TCL: Reassign waters to push at step: 180700 PRESSURE: 431700 220.609 75.7664 315.29 281.248 -129.47 84.5719 -196.268 -122.845 109.78 GPRESSURE: 431700 84.3994 94.3755 197.477 104.329 -49.4725 161.569 19.562 -142.285 292.13 PRESSAVG: 431700 110.208 -291.324 389.064 86.3356 -77.0468 -25.9492 -82.1658 -15.0105 -121.547 GPRESSAVG: 431700 100.958 -293.176 400.72 86.8413 -74.1821 -2.03712 -95.8799 -16.9574 -120.1 ENERGY: 431700 2784.8761 11997.2417 6314.6625 288.1455 -122386.0884 1869.6255 734.6127 0.0000 30875.8845 -67521.0399 300.6647 -67303.4677 -67311.3674 299.9513 66.9729 109.0188 458346.2274 -29.4616 -31.1082 PRESSURE: 431750 30.2128 -200.324 106.799 -308.272 479.482 435.731 -103.799 -94.4893 -11.3155 GPRESSURE: 431750 115.924 -228.584 6.07447 -191.059 277.421 448.767 -76.0401 -92.4019 181.845 PRESSAVG: 431750 -43.9738 -22.08 297.237 -23.672 71.5519 430.155 -27.5993 -24.6371 -39.0684 GPRESSAVG: 431750 -44.5936 -31.6159 289.307 -24.6849 66.2923 414.99 -25.4058 -15.9395 -27.6404 ENERGY: 431750 2705.2516 12089.3271 6353.1022 237.9386 -122398.3523 1906.7289 763.2815 0.0000 30730.4002 -67612.3222 299.2480 -67395.6043 -67400.2459 299.6762 166.1266 191.7299 457775.3849 -3.8301 -1.9806 TCL: membrane dimensions at step 180800: {16.6073766218 -15.2604741735} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 22450 23452 23800 25804 25852 25921 26512 28159 28984 30702 30945 32819 34717 36642 40735 41038 42922 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5809 9855 9906 9939 9945 10350 10353 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15849 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 23392 24229 24403 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 36856 37558 38086 38497 38677 38833 39643 39829 39946 40090 40264 43846 43858 44842 44932 45253 45319 45634 46891 TCL: Reassign waters to push at step: 180800 PRESSURE: 431800 240.072 -173.965 -219.037 -481.348 -480.83 418.711 -96.9321 136.181 -333.289 GPRESSURE: 431800 175.562 -53.9053 -152.605 -369.215 -290.053 359.581 -119.819 80.4554 -360.719 PRESSAVG: 431800 3.154 54.845 -14.1658 -177.496 -58.8733 364.638 -90.5546 -79.713 17.7543 GPRESSAVG: 431800 1.88019 75.6357 -4.98037 -180.051 -52.0591 368.063 -89.716 -82.8423 13.7169 ENERGY: 431800 2795.4080 12150.8470 6374.8229 252.3997 -122231.3554 1706.0624 747.1822 0.0000 30620.4434 -67584.1899 298.1773 -67363.6730 -67381.6976 299.9570 -191.3490 -158.4035 458264.0692 -12.6550 -12.1540 PRESSURE: 431850 -161.546 -143.654 -493.407 -573.119 546.054 151.86 141.105 422.051 25.6457 GPRESSURE: 431850 -135.655 100.391 -406.657 -435.671 411.853 64.6215 -16.892 414.238 200.772 PRESSAVG: 431850 -63.199 62.3954 -333.991 -333.247 2.83363 96.1114 33.604 85.6859 -1.10107 GPRESSAVG: 431850 -66.3582 48.9755 -336.536 -313.731 8.87897 98.3709 39.1328 71.3164 0.686631 ENERGY: 431850 2853.0249 11994.1860 6291.8931 244.7891 -122444.1659 1740.3472 729.0864 0.0000 31034.7116 -67556.1275 302.2114 -67340.9817 -67339.7617 300.5736 136.7178 158.9900 457626.7613 -20.4888 -18.9309 TCL: membrane dimensions at step 180900: {16.6170728317 -15.2231242962} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 20818 21124 21280 21766 22450 23452 23800 25804 25852 25921 26512 28159 28984 30702 30834 30945 32708 32819 34717 34789 36642 40735 42922 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5662 5809 9855 9906 9939 9945 10101 10350 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19477 19558 19678 19744 19813 19819 19834 19861 20764 21346 22462 22579 23392 24229 24403 24487 24979 25849 26110 27346 27514 28519 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 40090 40264 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 180900 PRESSURE: 431900 11.5639 -100.939 -184.248 -99.048 -141.004 -328.519 490.908 205.712 -557.649 GPRESSURE: 431900 104.492 -139.419 -239.303 -62.6448 -244.237 -317.796 551.722 138.143 -520.952 PRESSAVG: 431900 -12.85 -18.3755 -571.849 -225.193 9.36159 -337.94 96.4041 98.2835 -10.0634 GPRESSAVG: 431900 -4.98926 -18.8742 -570.379 -227.145 3.65725 -336.826 88.5838 104.838 -8.80329 ENERGY: 431900 2812.0558 11982.4399 6334.9176 253.2418 -122091.3469 1660.6059 743.5024 0.0000 30786.0463 -67518.5372 299.7899 -67305.8413 -67295.5224 299.9324 -229.0297 -220.2323 458663.3612 -4.5173 -3.3784 PRESSURE: 431950 76.7182 -79.2791 -394.911 58.0444 173.521 -39.3434 -92.5508 131.359 -31.7626 GPRESSURE: 431950 44.9146 -115.786 -292.502 -122.24 382.99 -57.5836 -182.892 128.781 -115.695 PRESSAVG: 431950 -110.507 -99.5075 -417.777 -11.1434 -18.2008 -359.969 108.485 34.195 -158.304 GPRESSAVG: 431950 -107.433 -100.279 -414.391 -17.1473 -22.6266 -357.889 112.79 27.0022 -158.056 ENERGY: 431950 2740.0987 11987.6173 6299.8880 227.6377 -122429.2779 1944.1479 743.0310 0.0000 30769.9840 -67716.8732 299.6335 -67500.4845 -67500.8455 299.0726 72.8255 104.0698 458170.6621 -95.6707 -96.0386 TCL: membrane dimensions at step 181000: {16.5796825284 -15.2230152647} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 19126 19132 19300 19390 19711 20485 20539 21124 21280 21766 22450 23800 25804 25852 25921 26512 28159 28984 29017 30702 30834 30945 32819 34717 34789 36642 40735 41038 42922 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5662 5809 9855 9906 9939 9945 10101 10350 10383 10455 10461 10545 10590 10596 10623 10698 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15849 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19450 19477 19558 19678 19744 19813 19819 19834 20764 21346 22462 22579 23392 24229 24403 24487 24979 25849 26110 26746 27346 28519 30876 30882 34726 34732 36588 36657 36723 36850 36856 37558 38086 38497 38677 38833 39643 39829 40090 40264 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 181000 WRITING COORDINATES TO DCD FILE AT STEP 432000 WRITING COORDINATES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 432000 293.061 -130.095 214.676 -89.091 232.051 504.829 -174.403 51.0755 215.905 GPRESSURE: 432000 443.801 -37.2559 67.2733 -77.87 224.402 411.096 -200.975 186.67 177.002 PRESSAVG: 432000 -26.6541 -189.384 -109.191 -82.7519 -14.3999 255.875 -181.381 64.2536 -19.3305 GPRESSAVG: 432000 -29.8904 -184.679 -118.786 -78.3624 -11.068 257.842 -191.888 71.322 -15.6844 TIMING: 432000 CPU: 5088.66, 0.0279918/step Wall: 5088.66, 0.0279918/step, 0.544286 hours remaining, 88123 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 432000 2718.6994 12081.6531 6351.8725 262.5819 -122466.9898 1914.5458 740.9153 0.0000 30661.8626 -67734.8593 298.5806 -67518.7542 -67521.0944 298.9213 247.0058 281.7349 457347.0829 -20.1282 -18.8809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 432000 PRESSURE: 432050 -603.38 75.2629 -105.472 -131.23 -520.783 320.32 -508.74 -56.1919 -744.896 GPRESSURE: 432050 -531.196 80.9021 -73.9612 -192.821 -537.122 428.53 -367.175 -140.831 -760.813 PRESSAVG: 432050 -54.1751 118.081 159.176 -24.5557 -113.844 502.599 -244.419 1.67449 -70.6246 GPRESSAVG: 432050 -46.3731 115.77 164.206 -19.6174 -116.064 492.381 -232.494 9.26037 -74.7252 ENERGY: 432050 2783.7047 12026.7720 6267.7187 261.1570 -122195.2266 1642.0248 721.7532 0.0000 30975.4440 -67516.6522 301.6342 -67303.7727 -67295.5737 299.9590 -623.0198 -609.7104 458376.8972 -79.5480 -79.0541 TCL: membrane dimensions at step 181100: {16.5346397472 -15.2472946369} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16143 16215 16221 18952 19126 19132 19300 19390 19432 19636 19711 20485 20539 21124 21280 21766 22450 23800 25804 25852 25921 26512 28159 28861 28984 29017 30702 30945 32708 32819 34717 36642 40735 41038 42922 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4855 4948 4966 5113 5158 5809 9855 9906 9939 9945 10350 10353 10383 10461 10545 10590 10596 10623 10698 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19450 19477 19558 19678 19744 19813 19834 20764 21346 22462 22579 23392 24229 24403 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 36856 37558 37852 38086 38677 38833 39643 39829 40264 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 181100 PRESSURE: 432100 180.532 350.246 -75.771 53.9641 97.4481 506.697 -188.28 143.12 605.574 GPRESSURE: 432100 193.702 408.357 -79.791 95.9352 68.0766 513.018 -247.507 117.777 727.52 PRESSAVG: 432100 -50.3948 98.2536 114.076 -147.852 -92.2956 335.443 -213.617 20.6471 -17.4414 GPRESSAVG: 432100 -53.6268 88.9952 131.308 -149.848 -81.1997 333.033 -213.933 11.8331 -13.5838 ENERGY: 432100 2701.8292 12033.1733 6409.3660 247.6625 -122550.1311 2061.3086 725.4863 0.0000 30861.2876 -67510.0176 300.5226 -67291.9043 -67301.0520 300.8257 294.5179 329.7663 457796.2639 -53.3773 -49.4701 PRESSURE: 432150 -154.493 -53.2876 -206.392 -221.621 -35.5994 -110.626 102.085 -288.725 103.592 GPRESSURE: 432150 -160.758 -79.802 -340.922 -152.352 -35.6109 75.5537 94.9043 -442.155 145.53 PRESSAVG: 432150 -67.5347 184.313 -227.895 -71.3813 87.7526 156.895 -98.2927 -122.536 9.05467 GPRESSAVG: 432150 -68.2013 178.741 -244.413 -68.9343 78.728 161.385 -95.9575 -113.691 10.8157 ENERGY: 432150 2780.7121 11857.1802 6311.3322 248.6308 -122201.9822 1928.0509 737.4519 0.0000 30757.9485 -67580.6757 299.5163 -67364.3369 -67368.0633 300.1474 -28.8332 -16.9463 457827.5785 9.7575 7.1141 TCL: membrane dimensions at step 181200: {16.5245984683 -15.1954253168} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16143 16215 16221 18952 19126 19132 19300 19390 19432 19636 19711 20485 20539 20545 21124 21280 21766 23800 25804 25852 26512 28159 28861 28984 29017 30702 30945 32708 32819 34717 36642 36720 40735 41395 42922 43003 44644 46624 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4948 4966 5113 5158 5809 9855 9906 9939 9945 10350 10353 10383 10461 10590 10596 10623 10698 10821 14913 14949 14955 14994 15066 15102 15150 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19477 19558 19678 19744 19819 19834 20764 21346 22462 22579 23392 24229 24403 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 36856 37558 37852 38086 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45031 45319 45634 46891 TCL: Reassign waters to push at step: 181200 PRESSURE: 432200 -484.094 -137.651 72.7059 -265.076 -182.319 75.4171 214.732 87.4265 -43.0275 GPRESSURE: 432200 -444.5 -24.9048 124.122 -244.816 -241.423 178.282 96.6208 201.892 -16.4563 PRESSAVG: 432200 -69.9584 -25.4093 -200.902 -114.035 -53.8915 26.9121 150.853 -54.7696 -20.1493 GPRESSAVG: 432200 -70.6322 -8.50755 -193.669 -112.469 -50.8155 27.5697 145.542 -50.5164 -23.2971 ENERGY: 432200 2720.4734 12080.6174 6311.6496 252.0024 -121957.4629 1524.3018 726.4432 0.0000 30611.5796 -67730.3954 298.0910 -67516.1661 -67514.1256 298.9790 -236.4801 -234.1264 458286.3183 -47.9998 -48.2483 PRESSURE: 432250 -523.485 -183.751 157.844 -260.785 124.545 279.105 -185.952 197.297 -272.397 GPRESSURE: 432250 -489.299 -207.108 223.518 -236.875 221.941 343.725 6.13203 112.938 -327.537 PRESSAVG: 432250 -1.69724 44.8498 144.629 -103.769 -100.606 55.8199 7.77494 83.967 -27.1733 GPRESSAVG: 432250 -1.78714 43.2321 143.568 -104.257 -99.3327 61.6877 11.8434 76.1918 -31.5263 ENERGY: 432250 2711.4532 11775.0806 6373.7731 247.7845 -122016.1117 1711.6691 718.1185 0.0000 30774.7528 -67703.4798 299.6799 -67492.1011 -67481.7805 298.6922 -223.7787 -198.2982 458340.0260 -43.1588 -44.2154 TCL: membrane dimensions at step 181300: {16.5239255479 -15.2071216538} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 26512 28159 28861 28984 30702 30867 30945 32708 32819 34717 36642 40735 41038 41395 42922 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5809 9906 9939 9945 10350 10353 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19744 19813 19834 20764 21346 22462 22579 23392 24229 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32855 34726 34732 36588 36657 36850 36856 37558 38086 38497 38677 38833 39643 39829 40264 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 181300 PRESSURE: 432300 328.084 -67.6297 -161.261 84.2263 158.367 -228.973 -475.729 -243.954 -633.277 GPRESSURE: 432300 408.804 12.5821 -251.689 -22.9269 154.085 -250.753 -376.356 -235.757 -653.367 PRESSAVG: 432300 -31.5729 -255.852 263.272 -198.776 93.0513 46.2568 -58.1626 -2.3231 -96.4661 GPRESSAVG: 432300 -26.6386 -260.206 265.294 -201.437 86.838 39.5134 -61.8393 5.88323 -97.9972 ENERGY: 432300 2721.2098 11915.2214 6364.6952 238.0603 -121992.8651 1619.9208 730.1658 0.0000 30791.7155 -67611.8762 299.8451 -67395.8040 -67403.1384 299.1368 -48.9423 -30.1592 457860.9853 -11.6626 -12.5993 PRESSURE: 432350 -281.624 -88.7665 -212.116 -69.4888 99.5248 -57.7209 -409.138 56.9461 -632.812 GPRESSURE: 432350 -374.501 43.3273 -171.413 -92.7572 178.401 -84.5039 -369.122 128.961 -521.501 PRESSAVG: 432350 49.9123 -61.3556 -35.6597 10.5399 -100.438 -52.8396 -254.326 34.8671 16.8809 GPRESSAVG: 432350 41.5123 -58.7893 -41.1938 12.9833 -97.8624 -53.061 -243.269 34.0816 23.7404 ENERGY: 432350 2730.3746 12083.3921 6339.1936 227.9760 -122055.0406 1665.1627 741.9701 0.0000 30674.3764 -67592.5951 298.7025 -67377.0750 -67381.2922 299.7928 -271.6371 -239.2003 459057.8230 -11.2149 -10.8699 TCL: membrane dimensions at step 181400: {16.5382918275 -15.1674129712} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16143 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 20818 21124 21280 21766 22450 23800 25804 25852 26512 28159 28861 28984 29017 30702 30867 30945 32819 34717 36642 36720 40735 42922 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 9906 9939 9945 10188 10350 10353 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19450 19477 19558 19678 19744 19819 19834 20764 21346 22462 22579 23392 24229 24403 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 32855 34726 34732 34762 36588 36657 36723 36850 36856 37558 38086 38497 38677 38833 39643 39829 40090 40264 43846 43858 44842 44932 45031 45319 45634 46891 TCL: Reassign waters to push at step: 181400 PRESSURE: 432400 -634 -253.768 -72.294 -327.046 199.701 164.597 45.5114 -79.2227 -117.558 GPRESSURE: 432400 -606.743 -172.407 -239.875 -355.217 233.481 112.114 -27.6699 -58.0896 -135.177 PRESSAVG: 432400 -58.6134 -14.6789 -118.953 -7.02227 -33.9575 68.1837 -152.48 -23.7501 -36.1369 GPRESSAVG: 432400 -59.0199 -20.6808 -114.132 -5.02989 -25.6971 59.6023 -160.887 -23.5419 -39.0909 ENERGY: 432400 2849.0314 11937.3510 6371.0428 249.5354 -122188.0423 1745.8829 716.5289 0.0000 30736.3126 -67582.3573 299.3056 -67367.5763 -67366.9496 299.8828 -183.9525 -169.4796 458713.9060 -42.9026 -41.2693 PRESSURE: 432450 39.4714 -190.53 -90.8563 -282.304 -115.984 404.707 327.197 -28.2143 156.72 GPRESSURE: 432450 111.368 -111.094 -56.0596 -211.374 -125.033 421.35 277.579 -18.1868 131.952 PRESSAVG: 432450 83.4154 -9.33613 -325.885 -113.864 -31.8228 261.924 -33.0783 -151.804 86.4958 GPRESSAVG: 432450 86.5097 -12.8167 -327.292 -122.63 -34.2511 267.623 -31.373 -150.959 85.7153 ENERGY: 432450 2747.3848 11840.4798 6374.6141 263.5038 -122031.8994 1567.2615 734.5754 0.0000 31023.9821 -67480.0978 302.1069 -67270.7998 -67254.4837 300.7190 26.7359 39.4289 458034.2110 46.0295 45.9913 TCL: membrane dimensions at step 181500: {16.5448150888 -15.1792399896} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20818 21124 21280 21766 22450 23800 25804 25852 25921 26512 28159 28861 28984 29017 30702 30945 32708 32819 34717 34789 36720 40735 41038 42922 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5809 9906 9939 10350 10353 10383 10461 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19450 19477 19558 19678 19744 19813 19819 19834 20764 21346 22462 22579 23392 23404 24229 24403 24487 24979 25849 26110 26746 27346 28519 30876 30882 32855 34726 34732 34762 36588 36657 36723 36850 36856 37195 37558 37606 38086 38497 38677 38833 39643 39829 40090 40264 43207 43846 43858 44842 44932 45031 45094 45319 45634 46891 TCL: Reassign waters to push at step: 181500 PRESSURE: 432500 226.29 -164.78 -150.745 -195.415 -15.9931 171.632 182.884 42.3153 -201.384 GPRESSURE: 432500 177.87 -41.2457 -153.917 -117.106 7.97483 128.358 218.965 -29.575 -89.2916 PRESSAVG: 432500 -105.663 -198.027 -211.809 -284.473 -20.2869 80.8785 144.776 -189.865 -6.84018 GPRESSAVG: 432500 -104.614 -194.373 -209.479 -268.379 -21.8747 77.9487 137.062 -185.074 0.711181 TIMING: 432500 CPU: 5102.61, 0.0278849/step Wall: 5102.61, 0.0278849/step, 0.538333 hours remaining, 87860 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 432500 2798.0062 11892.0979 6368.2152 221.8487 -122163.9731 1840.9070 741.3934 0.0000 30993.9758 -67307.5289 301.8147 -67097.0807 -67087.9360 300.8674 2.9710 32.1844 458360.4871 -44.2634 -41.9258 PRESSURE: 432550 -478.664 20.6865 6.96655 148.375 -93.9656 -64.734 213.665 202.079 79.3428 GPRESSURE: 432550 -415.712 25.5546 52.2774 52.5752 -104.512 -114.816 470.452 180.36 86.8405 PRESSAVG: 432550 -12.9935 -122.176 -17.7883 -59.4078 13.4872 -25.1246 324.569 69.4979 16.7404 GPRESSAVG: 432550 -16.671 -117.711 -31.7361 -67.3835 16.8878 -24.6906 333.76 66.1084 15.8392 ENERGY: 432550 2760.3257 12106.2531 6322.4395 254.7844 -122153.9980 1851.7217 742.7157 0.0000 30777.1106 -67338.6473 299.7029 -67123.1788 -67127.7366 300.6098 -164.4290 -144.4612 458260.6008 5.7447 5.3520 TCL: membrane dimensions at step 181600: {16.5389716324 -15.204427424} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 25921 28159 28861 28984 29017 30702 30834 30867 30945 32708 32819 34717 34744 36720 40735 41038 42922 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5809 9855 9906 9939 10350 10353 10383 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19333 19411 19477 19558 19678 19744 19819 20764 21346 22462 22579 23392 23404 24403 24487 24979 25849 26110 26746 27346 28519 30876 30882 32855 34726 34732 34762 36588 36657 36850 36856 37195 37558 37606 38086 38677 38833 39643 39829 40264 43846 43858 44842 44932 45031 45319 45634 46891 TCL: Reassign waters to push at step: 181600 PRESSURE: 432600 519.932 83.9656 163.406 137.57 -311.55 -229.125 -225.665 -190.851 -224.675 GPRESSURE: 432600 539.725 -18.8863 145.795 266.205 -274.994 -231.065 -343.174 -97.3721 -202.455 PRESSAVG: 432600 9.94185 -53.6593 79.4758 38.239 87.7138 65.15 -22.4022 225.322 -69.3554 GPRESSAVG: 432600 17.0664 -60.638 94.0226 41.098 80.1119 67.3516 -38.4272 229.754 -70.6237 ENERGY: 432600 2751.5989 11905.3321 6360.3723 258.9981 -122286.5171 1904.3783 746.2095 0.0000 31043.0308 -67316.5972 302.2924 -67100.7205 -67106.9869 301.3876 -5.4311 20.7584 457512.8047 9.4334 8.8516 PRESSURE: 432650 -13.3335 -158.956 301.399 -416.637 -557.777 -289.704 -302.691 -192.507 32.8407 GPRESSURE: 432650 30.695 -237.216 349.791 -468.95 -518.418 -253.968 -266.272 -129.769 -25.2055 PRESSAVG: 432650 101.137 53.4533 375.108 -24.3067 12.9333 -73.3102 -214.229 9.12633 -98.6863 GPRESSAVG: 432650 93.0883 59.8617 364.431 -25.3133 27.1883 -69.8954 -213.907 6.9557 -100.928 ENERGY: 432650 2774.3343 12111.5706 6363.6899 257.8676 -122301.9714 1833.8986 742.3120 0.0000 30804.5884 -67413.7100 299.9705 -67193.5063 -67212.5928 300.9479 -179.4233 -170.9763 457787.6155 5.1281 6.4494 TCL: membrane dimensions at step 181700: {16.5241099536 -15.1378366845} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 20545 21124 21280 21766 22450 23800 25804 25852 25921 26512 28159 28861 28984 29017 30702 30867 30945 32819 34717 34744 36642 36720 40735 41038 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4966 5158 5809 5872 9906 10188 10350 10353 10383 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 16068 16077 16083 19030 19060 19147 19234 19333 19411 19558 19564 19678 19744 19819 20764 21346 22462 22579 23392 23404 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32855 34726 34732 34762 36588 36657 36850 36856 37195 37558 38086 38677 38833 39643 39829 40264 43846 43858 44842 44932 45031 45319 45634 46891 TCL: Reassign waters to push at step: 181700 PRESSURE: 432700 101.469 -72.3561 64.2808 -420.516 403.427 157.018 -33.2037 98.4435 -25.7687 GPRESSURE: 432700 110.637 25.9081 150.151 -306.606 338.13 204.793 -139.247 19.0658 78.7834 PRESSAVG: 432700 -129.895 162.248 152.883 -166.727 -18.8752 144.671 -214.649 62.6396 40.0939 GPRESSAVG: 432700 -126.004 153.432 160.045 -163.59 -36.7126 146.311 -220.253 53.5257 49.5475 ENERGY: 432700 2723.2190 11993.7297 6343.3113 262.4707 -122150.8297 1673.1254 713.0780 0.0000 31032.7951 -67409.1005 302.1927 -67195.3475 -67191.2785 300.7896 159.7090 175.8501 457090.1260 -36.2253 -37.7232 PRESSURE: 432750 -95.0308 137.338 -482.207 11.308 545.992 81.3448 -245.717 211.375 148.44 GPRESSURE: 432750 -84.4813 57.2461 -568.078 -39.2863 591.945 199.541 -233.072 175.236 149.498 PRESSAVG: 432750 49.6257 -112.919 -282.791 -294.987 34.2373 -28.7219 -185.735 33.3649 11.3866 GPRESSAVG: 432750 46.3441 -105.625 -287.079 -291.46 40.513 -33.9628 -184.257 45.7764 11.9931 ENERGY: 432750 2815.9088 12029.9418 6301.2213 243.6520 -122157.3237 1869.9889 706.9610 0.0000 30733.0362 -67456.6138 299.2737 -67238.5284 -67251.6373 300.7829 199.8003 218.9871 457841.2301 31.7499 32.9501 TCL: membrane dimensions at step 181800: {16.513667411 -15.1373375392} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 18952 19126 19132 19300 19390 19711 20485 20545 21124 21280 21766 22450 23452 23800 25804 25852 25921 28159 28861 28984 29017 30702 30867 30945 32819 34717 36720 40735 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5809 9906 9939 10188 10350 10383 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 16032 16068 16077 16083 19030 19060 19147 19234 19333 19411 19450 19477 19558 19564 19678 19744 19819 20764 21346 22462 22579 23392 24229 24403 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 32855 34726 34732 34762 36588 36657 36723 36850 36856 37195 37558 38086 38677 38833 39643 39829 40264 43207 43846 43858 44842 44932 45031 45319 45634 46891 TCL: Reassign waters to push at step: 181800 PRESSURE: 432800 -50.0151 -317.883 -495.019 -243.357 8.0063 -160.766 -116.586 -93.1742 137.482 GPRESSURE: 432800 -179.522 -278.959 -360.96 -232.886 186.61 -149.93 -86.3975 -198.933 141.01 PRESSAVG: 432800 10.0989 -162.124 -345.764 -205.638 25.8087 -13.7442 37.2071 111.937 -13.5584 GPRESSAVG: 432800 7.40858 -170.198 -344.415 -219.788 26.2166 -7.78388 36.1093 109.794 -13.9694 ENERGY: 432800 2853.0917 12066.0743 6336.0513 253.3820 -122104.8720 1645.2591 727.4623 0.0000 30766.1976 -67457.3536 299.5966 -67243.3307 -67243.2753 299.7660 31.8243 49.3658 457896.4060 7.4497 6.5519 PRESSURE: 432850 -827.261 -98.1578 43.1492 -55.6856 -282.593 -215.68 171.668 -334.196 291.657 GPRESSURE: 432850 -807.594 -207.65 23.7715 143.822 -269.224 -391.121 51.5436 -324.148 300.863 PRESSAVG: 432850 109.186 -74.3881 -192.513 -10.7115 54.5142 -63.3119 46.9425 -108.126 12.7652 GPRESSAVG: 432850 107.236 -74.6581 -194.377 0.497698 63.4777 -62.3742 53.0662 -120.516 12.4322 ENERGY: 432850 2773.8131 12078.8271 6332.9820 254.6897 -122089.4524 1737.9845 715.3829 0.0000 30670.7726 -67525.0005 298.6674 -67311.5868 -67306.2746 299.5940 -272.7325 -258.6516 458536.6907 58.8218 61.0485 TCL: membrane dimensions at step 181900: {16.4760316197 -15.1470527103} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 18952 19126 19132 19300 19390 19432 19636 19711 20485 20539 21124 21280 21766 22450 23800 25804 25852 25921 26512 28159 28861 28984 29017 30702 30834 30945 32819 34717 34744 36720 40735 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5158 5809 5872 9906 9939 10188 10350 10353 10383 10461 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 16068 16077 16083 19030 19060 19147 19195 19333 19357 19411 19477 19558 19678 19744 19819 20764 21346 22462 22579 23392 23404 24229 24487 24979 25849 26110 26746 27346 28519 30876 30882 32855 34726 34732 34762 36588 36657 36723 36850 37195 37558 37606 38086 38677 38833 39643 39829 40090 40264 43207 43846 43858 44842 44932 45031 45319 45634 46891 TCL: Reassign waters to push at step: 181900 PRESSURE: 432900 -770.532 -503.104 258.561 -290.788 498.138 -95.2314 148.4 83.2493 -13.8479 GPRESSURE: 432900 -833.22 -395.15 146.789 -208.457 590.158 -311.213 228.754 27.984 3.06151 PRESSAVG: 432900 -31.8578 -33.8631 119.603 125.776 99.8661 -70.2829 101.325 -59.8782 -11.3571 GPRESSAVG: 432900 -25.794 -24.1993 116.912 126.337 91.7364 -78.2201 99.4278 -62.3892 -12.9578 ENERGY: 432900 2738.5315 12111.8416 6343.0274 264.2506 -122148.1176 1720.5930 734.1564 0.0000 30712.8649 -67522.8522 299.0773 -67308.3091 -67309.1444 300.2922 -95.4140 -80.0002 458060.8620 18.8837 17.6615 PRESSURE: 432950 -38.0086 107.289 84.4279 64.1952 -183.051 -171.828 -225.622 35.4682 290.82 GPRESSURE: 432950 -32.5422 14.512 -3.11887 178.212 -175.879 -91.9693 -220.432 -7.04325 350.435 PRESSAVG: 432950 -86.0575 -61.0026 191.887 -24.0265 -10.6839 -132.943 -39.8752 68.5535 -17.975 GPRESSAVG: 432950 -86.6824 -62.2659 194.601 -32.0106 -8.81707 -129.02 -40.419 85.1426 -19.6559 ENERGY: 432950 2808.9705 11963.8836 6307.7496 266.6833 -122162.7518 1744.3610 723.6872 0.0000 30736.7867 -67610.6298 299.3102 -67391.7157 -67406.7595 300.2709 23.2532 47.3381 457731.7112 -38.2388 -38.3851 TCL: membrane dimensions at step 182000: {16.4764047512 -15.1634292979} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 18952 19126 19132 19300 19390 19711 20485 20539 21124 21280 21766 22450 23800 25804 25852 25921 28159 28861 28984 29017 30702 30834 30867 30945 32819 34717 34744 36720 40735 41038 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5809 5872 9906 9939 10188 10350 10353 10383 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19333 19357 19411 19477 19558 19564 19678 19819 19834 20764 21346 22462 22579 23392 23404 24229 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36850 37195 37558 37606 38086 38497 38677 38833 39643 39829 40090 40264 43207 43846 43858 44842 44932 45031 45319 45634 46891 TCL: Reassign waters to push at step: 182000 PRESSURE: 433000 229.474 114.889 223.989 -7.97488 -622.833 -210.723 -18.2093 22.7388 642.805 GPRESSURE: 433000 308.599 -23.0982 211.899 70.9053 -586.411 -213.501 -94.8371 96.0449 567.136 PRESSAVG: 433000 31.6115 37.5455 165.595 -76.6472 0.973099 -81.6146 -185.446 132.496 -97.7225 GPRESSAVG: 433000 36.3121 31.8898 172.237 -75.3483 -3.32202 -75.3594 -190.522 124.853 -95.2444 TIMING: 433000 CPU: 5116.55, 0.0278909/step Wall: 5116.55, 0.0278909/step, 0.534575 hours remaining, 88001 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 433000 2779.2056 11890.4316 6368.1523 241.2917 -122209.5747 1691.4230 749.9245 0.0000 30818.7658 -67670.3802 300.1085 -67459.8082 -67444.6610 299.3589 83.1485 96.4414 457306.5369 -21.7126 -20.7514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 433000 WRITING COORDINATES TO DCD FILE AT STEP 433000 WRITING COORDINATES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 433050 -241.685 -191.583 -34.0797 -136.548 -346.813 55.6577 -138.334 -88.352 79.2721 GPRESSURE: 433050 -225.742 -190.555 -13.9732 -92.0591 -341.335 210.346 -172.881 -84.0792 137.948 PRESSAVG: 433050 -63.8282 -94.1611 71.6638 -121.233 -104.736 59.2868 -106.73 58.3738 60.6708 GPRESSAVG: 433050 -69.0428 -93.3843 56.0826 -119.641 -102.947 58.1456 -113.357 57.1958 61.7072 ENERGY: 433050 2785.2389 11874.3150 6373.2882 265.6898 -122213.7587 1714.2236 716.0238 0.0000 30797.3929 -67687.5866 299.9004 -67472.2065 -67476.4296 300.1228 -169.7422 -143.0432 456908.9533 -35.9644 -36.7609 TCL: membrane dimensions at step 182100: {16.4696372591 -15.1467887447} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 18952 19126 19300 19390 19711 20485 20539 21124 21280 21766 22450 23800 25804 25852 25921 26512 28159 28861 28984 29017 30702 30834 30867 30945 32819 34717 34744 36720 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4948 4966 5113 5158 5809 5872 9906 9939 10188 10350 10353 10383 10461 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15150 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19333 19411 19450 19477 19558 19564 19678 19744 19819 19834 20764 21346 22462 22579 23392 23404 24229 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36850 37195 37558 37606 38086 38497 38677 38833 39643 39829 40090 40264 43207 43846 43858 44842 44932 45031 45094 45319 45634 46891 TCL: Reassign waters to push at step: 182100 PRESSURE: 433100 -79.4775 -230.301 -50.4062 -288.946 -331.304 266.726 -112.106 -34.8093 -12.8217 GPRESSURE: 433100 -8.43938 -248.837 -9.89829 -174.645 -333.201 169.172 -69.9193 132.154 23.2798 PRESSAVG: 433100 67.1675 -183.084 -34.5618 -102.13 -97.4403 126.824 -132.617 -135.34 -29.432 GPRESSAVG: 433100 66.2791 -176.247 -22.5545 -102.942 -96.2262 128.885 -127.018 -136.802 -30.7219 ENERGY: 433100 2751.0367 11901.1129 6348.6130 263.6510 -122529.2475 1778.4604 720.4069 0.0000 30932.2235 -67833.7432 301.2134 -67619.1280 -67617.9120 299.7219 -141.2012 -106.1201 455855.0627 -19.9016 -20.2230 PRESSURE: 433150 453.942 488.488 -428.6 102.703 101.201 -164.674 -160.204 -298.044 -347.923 GPRESSURE: 433150 462.593 519.965 -456.713 102.647 138.706 -189.968 2.64199 -315.442 -283.184 PRESSAVG: 433150 97.9522 159.908 -51.6919 -114.592 13.6852 218.827 9.94128 15.6754 8.7577 GPRESSAVG: 433150 94.3169 152.219 -67.4013 -106.213 20.1865 215.503 24.3611 15.3792 -1.09494 ENERGY: 433150 2783.5936 12002.0010 6320.4440 256.5685 -122339.9882 1816.3028 731.0285 0.0000 30728.9690 -67701.0807 299.2341 -67483.7574 -67495.5674 299.2331 69.0736 106.0385 456166.1488 40.1317 37.8028 TCL: membrane dimensions at step 182200: {16.4658275004 -15.1641249999} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 18952 19126 19132 19300 19390 19711 20485 20539 21124 21280 21766 21946 22450 23800 25804 25852 25921 26512 27763 28159 28861 28984 29017 30702 30834 30867 30945 32708 32819 34717 34789 36720 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5809 9906 9939 10350 10353 10371 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19333 19357 19411 19477 19558 19564 19678 19744 19813 19819 20764 21346 22462 22579 23392 23404 24229 24403 24487 24979 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 40264 43207 43846 43858 44842 44932 45031 45319 45634 46891 TCL: Reassign waters to push at step: 182200 PRESSURE: 433200 -206.995 -268.636 -180.64 -515.327 346.88 -270.764 42.9085 -110.189 -294.057 GPRESSURE: 433200 -140.301 -145.331 -247.27 -540.06 368.827 -192.006 68.3013 -94.5421 -291.819 PRESSAVG: 433200 -62.9723 108.825 -349.273 -213.821 43.7549 -22.581 -93.233 28.4598 -32.0152 GPRESSAVG: 433200 -61.7522 110.215 -350.828 -218.417 49.0312 -14.0387 -113.755 27.7336 -33.465 ENERGY: 433200 2798.9411 11851.1213 6332.9067 260.3716 -122326.3974 1914.6303 738.8076 0.0000 30707.2270 -67722.3917 299.0224 -67501.7739 -67526.5458 299.9780 -51.3908 -21.0975 456618.7296 -17.0775 -15.3953 PRESSURE: 433250 -686.785 -237.507 -317.57 -307.851 -291.771 -131.069 -394.124 270.556 -379.439 GPRESSURE: 433250 -619.096 -198.524 -217.8 -352.915 -279.076 -255.104 -360.017 336.662 -369.08 PRESSAVG: 433250 -9.07138 62.4294 -139.487 -76.0313 -84.5854 -218.67 -93.3174 61.3985 -3.60825 GPRESSAVG: 433250 -9.10435 66.3885 -142.735 -80.0406 -91.5149 -226.667 -86.4523 63.0252 -1.88837 ENERGY: 433250 2745.1607 12001.9243 6369.6225 238.7567 -121990.3671 1537.9930 744.1850 0.0000 30558.7012 -67794.0236 297.5761 -67581.5519 -67573.1624 298.9628 -452.6648 -422.4172 457167.2942 -32.4217 -34.1692 TCL: membrane dimensions at step 182300: {16.4553152976 -15.1231987823} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16143 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 21280 21766 23800 25717 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30834 30867 30945 32708 32819 34717 36720 40735 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5809 9906 9939 10350 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 14994 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 15825 16068 16077 16083 19030 19060 19147 19333 19411 19558 19678 19744 19819 19834 20764 21346 22462 22579 23392 23404 24229 24403 24487 24979 25849 26110 26746 27346 28519 30876 30882 30897 32765 32855 34726 34732 34762 36588 36657 36723 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45031 45634 46891 TCL: Reassign waters to push at step: 182300 PRESSURE: 433300 122.152 -279.609 160.172 -263.738 190.361 -179.81 1.23997 91.04 546.632 GPRESSURE: 433300 147.216 -138.497 87.2493 -239.772 321.341 -60.901 -172.696 69.8438 501.103 PRESSAVG: 433300 39.9048 -151.17 45.2681 -167.039 -42.2237 -151.977 -71.0402 205.379 60.8838 GPRESSAVG: 433300 35.9467 -140.308 59.3127 -159.344 -36.219 -143.313 -80.7239 200.903 63.8425 ENERGY: 433300 2741.7445 11955.9657 6316.7949 243.8018 -122698.4666 1986.6614 714.4796 0.0000 30855.8681 -67883.1506 300.4698 -67669.7318 -67666.2661 299.2135 286.3816 323.2198 456474.3215 19.5216 21.1901 PRESSURE: 433350 -68.1752 -141.437 -161.645 -164.384 130.062 -80.3287 -252.848 55.6312 542.605 GPRESSURE: 433350 -72.0608 -43.7771 -198.083 -145.461 296.597 -86.6573 -375.815 197.671 439.1 PRESSAVG: 433350 32.9919 -132.043 21.4234 -85.7677 19.7266 -243.326 -102.348 -41.0379 -69.6894 GPRESSAVG: 433350 35.2476 -140.571 7.17468 -94.0019 19.0841 -246.468 -99.8962 -29.1236 -77.7184 ENERGY: 433350 2790.4821 11825.8215 6390.1347 267.0189 -122226.3520 1765.9822 707.1811 0.0000 30596.1744 -67883.5571 297.9410 -67668.8574 -67673.2957 298.2663 201.4973 221.2122 457782.4653 -5.6570 -7.7955 TCL: membrane dimensions at step 182400: {16.4845603523 -15.1635677526} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 21124 21280 21766 23800 25717 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30834 30867 30945 32819 34717 36720 40735 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5809 9906 9939 10350 10353 10383 10455 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 16068 16077 16083 19030 19060 19147 19234 19333 19411 19558 19564 19678 19744 19813 19819 19834 20764 21346 22462 22579 23392 23404 24487 24979 25849 26110 26746 27346 28519 30876 30882 32765 32807 32855 34726 34732 34762 36588 36657 36723 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43207 43846 43858 44842 44932 45031 45319 45634 TCL: Reassign waters to push at step: 182400 PRESSURE: 433400 139.542 -12.674 90.1693 -109.441 135.982 89.076 69.5597 99.148 -492.135 GPRESSURE: 433400 18.1998 -8.92638 156.663 -146.068 128.283 -18.4267 19.7613 196.146 -297.029 PRESSAVG: 433400 -21.0902 -80.2467 212.261 -190.397 4.50624 -68.9322 142.157 -65.3611 26.3851 GPRESSAVG: 433400 -27.6263 -82.6569 220.801 -193.897 2.19398 -72.6338 133.456 -57.7943 26.4281 ENERGY: 433400 2795.6648 11994.1478 6334.8884 252.6809 -122253.0881 1803.1789 704.6897 0.0000 30666.6084 -67701.2294 298.6268 -67482.8325 -67501.8908 298.1675 -72.2038 -50.1821 457680.8536 3.2670 0.3319 PRESSURE: 433450 456.397 113.527 246.728 -76.5701 435.915 -219.959 553.619 -124.71 -344.439 GPRESSURE: 433450 387.34 250.988 215.699 -200.792 536.634 -75.3206 484.826 -109.824 -282.572 PRESSAVG: 433450 -106.646 -40.6303 -4.57462 -165.627 -43.3166 36.178 133.305 160.573 -71.3203 GPRESSAVG: 433450 -105.439 -41.8253 -8.25894 -165.048 -46.1559 41.8908 132.579 156.652 -76.3489 ENERGY: 433450 2728.9878 11867.5332 6319.8043 264.8009 -122118.4234 1666.3235 733.8378 0.0000 30821.8244 -67715.3114 300.1383 -67505.2675 -67492.5905 298.7384 182.6241 213.8004 456941.0052 -73.7611 -75.9812 TCL: membrane dimensions at step 182500: {16.4862453794 -15.1457145792} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16053 16086 16143 16215 16221 18952 19126 19132 19300 19390 19636 19711 20539 21124 21280 21766 22450 23800 25717 25804 25852 25921 26512 28159 28291 28984 29017 30702 30867 30945 32819 34717 34744 36642 36720 40735 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5809 6079 9906 9939 10350 10353 10371 10383 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19411 19558 19564 19678 19744 19819 19861 20764 21346 22462 22579 23392 23404 24229 24487 24979 25849 26110 26746 27346 28519 30876 30882 32765 32807 32855 34726 34732 34762 36588 36657 36850 36856 37195 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43207 43846 43858 44842 44932 45031 45094 45319 45634 46891 TCL: Reassign waters to push at step: 182500 PRESSURE: 433500 -426.502 27.1172 -33.5733 30.3253 -384.191 168.684 294.737 173.612 180.772 GPRESSURE: 433500 -361.359 -34.9285 -171.481 48.8355 -315.908 172.709 469.185 339.884 125.123 PRESSAVG: 433500 30.8173 69.8923 -12.3805 -31.392 73.6237 -16.8992 329.039 -15.2109 47.4936 GPRESSAVG: 433500 26.8546 72.2518 -10.2347 -32.7776 80.5744 -13.0038 328.077 -7.23461 41.1915 TIMING: 433500 CPU: 5130.59, 0.0280715/step Wall: 5130.59, 0.0280715/step, 0.534137 hours remaining, 87834 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 433500 2753.1072 11982.3666 6334.6667 274.8357 -121918.4161 1434.2918 735.7137 0.0000 30586.4716 -67816.9629 297.8465 -67600.9453 -67612.4315 299.3832 -209.9738 -184.0481 456674.5888 50.6449 49.5401 PRESSURE: 433550 -208.723 -316.944 -32.0089 -240.199 -434.544 167.287 -9.87622 430.01 -281.964 GPRESSURE: 433550 -145.935 -445.158 -97.9082 -60.4983 -510.121 122.032 -6.94082 310.825 -147.911 PRESSAVG: 433550 -19.9792 10.4813 -63.1773 35.6105 -11.8374 34.4615 187.004 202.485 12.1748 GPRESSAVG: 433550 -18.1123 23.5619 -67.2001 44.5792 -14.6198 26.7516 192.059 191.538 16.3891 ENERGY: 433550 2689.0039 11785.1468 6295.5751 262.3693 -121902.4429 1600.8304 726.0860 0.0000 30721.5154 -67821.9161 299.1615 -67610.7759 -67603.3139 298.8006 -308.4105 -267.9892 456794.5833 -6.5473 -5.4477 TCL: membrane dimensions at step 182600: {16.4984842732 -15.1842610476} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16053 16086 16143 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 21280 21766 23800 25717 25804 25852 25921 26512 27763 28159 28291 28861 28984 29017 30702 30834 30867 30945 32819 34717 34744 36642 36720 40735 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5809 6079 9906 9939 9945 10353 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15249 15288 15357 15387 15396 15471 15486 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19333 19411 19558 19678 19744 19813 19819 20764 21346 22462 22579 23392 23404 24229 24487 24979 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43207 43846 43858 44842 44932 45031 45094 45319 45634 TCL: Reassign waters to push at step: 182600 PRESSURE: 433600 -337.667 -512.295 557.377 -109.123 -104.649 -95.1601 251.805 -22.3618 189.607 GPRESSURE: 433600 -138.967 -503.664 525.644 -41.2346 -110.226 -167.164 262.487 60.9761 101.977 PRESSAVG: 433600 49.7912 -282.092 193.351 -11.2742 -0.772526 -98.4808 101.099 104.632 22.8827 GPRESSAVG: 433600 51.7827 -289.391 202.098 -12.1459 -1.5363 -101.809 103.498 103.762 21.9036 ENERGY: 433600 2715.3386 11870.3730 6312.7167 246.1375 -122246.7000 1873.5371 712.5062 0.0000 30715.0947 -67800.9963 299.0990 -67589.8230 -67581.7838 298.7678 -84.2364 -49.0719 455845.7129 23.9671 24.0500 PRESSURE: 433650 478.605 73.062 395.672 286.784 460.484 -92.068 -214.593 -163.868 552.894 GPRESSURE: 433650 333.925 -52.5483 280.554 328.931 479.532 -78.8516 -113.061 -302.216 772.274 PRESSAVG: 433650 -44.8627 -344.565 379.44 -55.9009 22.7042 -50.5122 -146.232 -53.1717 -29.3327 GPRESSAVG: 433650 -44.3004 -344.56 372.645 -54.1948 19.2996 -52.4547 -150.15 -63.2364 -27.6879 ENERGY: 433650 2740.2651 11912.5209 6343.5339 260.6677 -122158.1125 1887.3483 716.1362 0.0000 30608.7087 -67688.9316 298.0630 -67474.7794 -67476.6618 297.9586 497.3277 528.5773 456283.3906 -17.1637 -17.5629 TCL: membrane dimensions at step 182700: {16.524666585 -15.2014730081} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 19126 19132 19300 19390 19711 20485 20539 21124 21280 21766 22450 23800 25717 25804 25852 25921 26512 28159 28291 28984 29017 30702 30867 30945 32819 34717 34744 36642 36720 40735 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5809 6079 9855 9906 9939 10353 10383 10461 10545 10590 10596 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19333 19411 19558 19564 19678 19744 19813 19819 19861 20764 21346 22462 22579 23392 23404 24229 24487 24979 25849 26110 26746 27346 28519 30876 30882 32765 32855 34726 34732 34762 36588 36657 36723 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45031 45094 45319 45634 46891 TCL: Reassign waters to push at step: 182700 PRESSURE: 433700 -510.646 -178.601 125.415 -157.386 -181.297 105.903 -106.647 -130.756 149.214 GPRESSURE: 433700 -494.926 -163.088 246.818 45.5964 -161.009 -88.9837 -144.937 109.506 213.035 PRESSAVG: 433700 -3.96031 -108.87 87.6968 48.7201 136.033 -36.8368 -358.457 -279.14 -3.39031 GPRESSAVG: 433700 -6.67735 -109.811 93.1822 59.2239 141.377 -30.9119 -362.223 -257.039 -8.41541 ENERGY: 433700 2774.0761 11834.3093 6307.5148 250.0372 -121612.8368 1488.4024 727.8080 0.0000 30517.9677 -67712.7212 297.1794 -67500.9827 -67493.8213 298.1039 -180.9094 -147.6332 457348.3642 42.8940 42.0948 PRESSURE: 433750 -156.693 89.5626 -225.01 -75.0181 54.2953 -253.583 31.4363 -130.844 38.2576 GPRESSURE: 433750 -174.344 4.11139 -256.776 40.7726 193.335 -288.62 25.3091 -54.5399 -0.644927 PRESSAVG: 433750 27.3756 205.556 38.9775 39.3458 -5.31336 188.64 64.5302 49.5863 5.57662 GPRESSAVG: 433750 33.7732 217.67 39.5422 30.8886 -11.3732 170.837 74.88 42.9754 6.5474 ENERGY: 433750 2699.8684 12032.0347 6281.6321 242.9487 -121891.7812 1522.1397 723.0992 0.0000 30659.5737 -67730.4846 298.5583 -67513.9007 -67524.6726 298.9249 -21.3800 6.1151 456628.1553 9.2130 9.6491 TCL: membrane dimensions at step 182800: {16.4852281669 -15.1901738356} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 18952 19126 19132 19300 19390 19636 19711 20485 20539 21124 21280 21766 22450 23800 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30834 30867 30945 32819 34717 34744 36720 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4948 4966 5113 5158 5809 6079 9855 9906 10350 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 15825 16068 16077 16083 19030 19060 19147 19234 19333 19411 19558 19564 19678 19744 19813 19819 20764 21346 22462 22579 23392 23404 24229 24487 24979 25849 26110 26746 27346 28519 30876 30882 32855 34726 34732 36588 36657 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45031 45634 TCL: Reassign waters to push at step: 182800 PRESSURE: 433800 18.9605 -7.75542 275.971 101.418 -317.956 71.5732 702.873 412.735 -0.919466 GPRESSURE: 433800 85.1726 -5.72374 396.138 61.9102 -288.029 114.219 593.651 464.165 -14.5888 PRESSAVG: 433800 18.4344 106.464 -103.016 80.4149 -6.14615 -78.5044 253.765 204.184 -7.13021 GPRESSAVG: 433800 13.9219 104.768 -106.3 87.5967 -0.897344 -60.2577 260.345 197.45 -2.87318 ENERGY: 433800 2715.2213 11872.7379 6310.6012 241.4564 -121860.5767 1567.4165 753.1475 0.0000 30621.1302 -67778.8656 298.1840 -67567.5145 -67562.6523 298.8313 -99.9717 -72.4816 456885.6105 1.7193 3.3838 PRESSURE: 433850 -159.5 -381.476 -47.9546 -178.513 -147.108 -152.677 251.918 -47.995 -145.691 GPRESSURE: 433850 -35.3207 -416.6 145.449 -215.236 -60.8517 -178.454 229.706 -122.762 -291.801 PRESSAVG: 433850 -20.0325 -276.842 -92.4293 -70.4629 -88.7854 -121.56 356.425 114.144 -25.7728 GPRESSAVG: 433850 -21.0484 -276.537 -78.6897 -69.8865 -89.5467 -115.107 345.618 118.086 -27.4461 ENERGY: 433850 2733.5470 11965.5591 6332.6081 244.2626 -122094.8784 1780.6142 742.3215 0.0000 30595.4268 -67700.5391 297.9337 -67487.2163 -67488.2827 298.2862 -150.7664 -129.3246 456338.5304 -44.8636 -46.0137 TCL: membrane dimensions at step 182900: {16.4598222174 -15.1801733918} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 18952 19126 19132 19300 19390 19711 20539 21124 21280 21766 21946 22450 23800 25804 25852 25921 26512 28159 28291 28984 29017 30702 30834 30867 30945 32708 32819 34717 36642 36720 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 10350 10353 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15615 15618 15825 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19744 19813 19819 20764 21346 22462 22579 23392 23404 24229 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 32855 34726 34732 36588 36657 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 40264 43207 43846 43858 44842 44932 45031 45319 45634 TCL: Reassign waters to push at step: 182900 PRESSURE: 433900 168.843 -396.924 164.076 -232.416 330.654 -361.264 -29.6499 -328.743 175.917 GPRESSURE: 433900 44.1621 -231.297 124.216 -205.994 436.374 -379.527 -120.255 -172.605 304.358 PRESSAVG: 433900 -167.254 -256.894 135.757 -70.6568 9.44493 -298.766 153.011 -217.257 28.8584 GPRESSAVG: 433900 -175.357 -264.41 125.979 -83.1986 5.11122 -299.868 149.941 -222.972 34.7908 ENERGY: 433900 2698.3424 11862.0142 6311.6172 239.8407 -122257.9718 1827.3383 732.1350 0.0000 30915.0881 -67671.5958 301.0465 -67458.8764 -67459.8320 298.7690 225.1380 261.6313 455749.7380 -42.9835 -45.1516 PRESSURE: 433950 -3.57398 -253.393 -35.5161 -159.53 175.585 52.4315 -212.742 -328.761 593.721 GPRESSURE: 433950 117.362 -224.511 -70.8777 -193.933 124.61 -14.0596 -345.965 -352.312 508.138 PRESSAVG: 433950 40.1271 -214.717 87.0291 -54.6062 65.958 -149.719 -151.299 -307.22 -0.38869 GPRESSAVG: 433950 39.22 -207.468 91.0315 -58.592 64.8889 -154.725 -156.015 -296.807 -7.31225 ENERGY: 433950 2717.3353 12093.4974 6301.7177 254.8646 -122441.0238 1827.6977 735.3240 0.0000 30843.1085 -67667.4786 300.3456 -67452.9991 -67457.2222 300.1872 255.2441 250.0369 455131.7469 35.2321 32.2656 TCL: membrane dimensions at step 183000: {16.4668968772 -15.1870713533} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 19126 19132 19300 19390 19711 20539 21124 21280 21766 22450 23800 25804 25852 25921 26512 28159 28291 28984 29017 30702 30834 30867 30945 32708 32819 34717 34744 36642 36720 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4948 4966 5113 5158 5809 6079 9855 9906 9939 10350 10353 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15615 15825 16068 16077 16083 19030 19060 19147 19195 19234 19411 19477 19558 19678 19744 19813 20764 21346 22462 22579 23392 23404 24229 24487 24979 25849 26110 26746 27346 28519 30876 30882 32855 34726 34732 36588 36657 36850 36856 37195 37231 37558 37606 37852 38086 38497 38677 38833 39643 39829 40264 43846 43858 44842 44932 45094 45634 46891 TCL: Reassign waters to push at step: 183000 PRESSURE: 434000 -725.159 331.532 179.238 251.14 337.559 57.2298 124.284 -159.234 -65.7267 GPRESSURE: 434000 -715.132 250.082 114.878 179.57 363.883 -9.63437 36.0288 -188.192 -46.4287 PRESSAVG: 434000 14.2335 114.802 -119.715 121.882 10.4201 190.564 -186.425 -202.468 78.699 GPRESSAVG: 434000 18.2051 116.249 -129.681 117.65 12.3121 189.492 -179.394 -212.621 77.1542 TIMING: 434000 CPU: 5144.55, 0.0279306/step Wall: 5144.55, 0.0279306/step, 0.527579 hours remaining, 87993 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 434000 2724.4574 11833.9912 6348.1441 246.8561 -122166.5577 1754.5320 739.5975 0.0000 31009.0543 -67509.9251 301.9615 -67302.0238 -67281.7343 300.5714 -151.1089 -132.5592 455976.0728 34.4508 35.8905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 434000 WRITING COORDINATES TO DCD FILE AT STEP 434000 WRITING COORDINATES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 434050 730.551 267.009 381.014 173.433 116.244 9.43916 259.934 56.5243 -477.289 GPRESSURE: 434050 641.074 249.077 377.448 207.854 140.776 57.5928 198.772 82.9002 -339.247 PRESSAVG: 434050 56.1826 174.415 125.056 94.274 99.6694 -3.23475 10.3933 -81.6395 46.9263 GPRESSAVG: 434050 59.7539 167.392 133.07 104.75 99.9823 9.05831 0.298861 -74.204 51.5751 ENERGY: 434050 2716.6390 11928.5126 6283.5613 256.2196 -121741.8209 1432.3953 746.5390 0.0000 30769.7162 -67608.2379 299.6309 -67400.0647 -67382.8463 299.1058 123.1687 147.5342 456311.0531 67.5928 70.4371 TCL: membrane dimensions at step 183100: {16.486512976 -15.1464668669} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 10968 11181 14871 14880 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 19126 19132 19300 19390 19711 20485 20539 21124 21280 21766 22450 23800 25717 25804 25852 25921 26512 28159 28291 28984 29017 30702 30834 30867 30945 32819 34717 34744 36642 36720 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4948 4966 5113 5158 5323 5809 6079 9855 9906 9939 10350 10353 10383 10455 10461 10545 10590 10596 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15615 15825 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19744 19813 19861 20764 21346 22462 22579 23392 23404 24229 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 36856 37195 37231 37558 37606 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45031 45094 45319 45634 TCL: Reassign waters to push at step: 183100 PRESSURE: 434100 -173.958 -193.605 261.285 -343.728 212.261 -38.8521 282.518 313.292 63.5242 GPRESSURE: 434100 -125.521 -156.441 228.219 -245.741 219.536 -84.6634 246.321 383.631 62.2244 PRESSAVG: 434100 -25.3138 -63.2448 83.8391 -190.585 12.06 -44.0335 60.2562 178.282 -14.7606 GPRESSAVG: 434100 -24.7843 -53.8288 92.9723 -196.112 6.67028 -66.6959 63.3312 186.378 -18.0159 ENERGY: 434100 2743.1137 11959.8127 6337.8447 263.2161 -122090.0173 1645.3129 751.4682 0.0000 30655.6770 -67733.5720 298.5204 -67521.1816 -67520.6286 299.7367 33.9424 52.0795 456456.2494 -9.3381 -12.0433 PRESSURE: 434150 -175.631 -19.3216 118.659 -186.761 341.62 82.1677 197.156 267.771 -181.096 GPRESSURE: 434150 -179.922 54.3819 97.4019 -155.635 390.996 53.5673 60.8718 146.584 -139.314 PRESSAVG: 434150 -13.2387 -34.2808 94.2482 -202.457 15.6936 7.24435 193.69 317.446 125.518 GPRESSAVG: 434150 -18.6703 -38.166 86.0483 -191.312 18.9237 20.112 198.462 317.858 123.956 ENERGY: 434150 2695.5805 12093.0070 6400.0581 248.8406 -122164.7519 1831.5192 730.3109 0.0000 30557.7121 -67607.7234 297.5664 -67395.4576 -67394.5238 299.0933 -5.0356 23.9198 456368.2025 42.6577 41.4033 TCL: membrane dimensions at step 183200: {16.4140419589 -15.1044369744} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5086 5218 5284 5416 5482 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 16227 19126 19132 19300 19390 19636 19711 20539 21124 21280 21766 22450 25717 25804 25852 25921 26512 28159 28291 28984 29017 30702 30867 30945 32819 34717 36720 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4948 4966 5113 5158 5323 5809 6079 9855 9906 9939 10188 10350 10353 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15288 15357 15387 15396 15471 15486 15489 15615 15825 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19744 19813 19819 20764 21346 22462 22579 23392 23404 24229 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 32855 34726 34732 36588 36657 36850 36856 37195 37231 37558 37852 38086 38497 38677 38833 39643 39829 43846 43858 44842 44932 45094 45634 TCL: Reassign waters to push at step: 183200 PRESSURE: 434200 5.34296 -144.152 -303.529 -383.656 -229.882 -307.829 -144.014 -267.794 -483.29 GPRESSURE: 434200 19.102 -72.2806 -265.534 -457.214 -220.361 -162.071 -4.99859 -283.08 -429.928 PRESSAVG: 434200 -9.00406 -58.5311 10.3174 -179.029 50.5414 -241.734 113.861 -97.7919 -60.282 GPRESSAVG: 434200 -4.94445 -53.3034 4.44433 -191.292 53.2386 -247.86 108.38 -110.852 -62.8729 ENERGY: 434200 2801.5388 11906.8256 6320.8384 251.5319 -122172.4452 1591.6290 729.2398 0.0000 30912.6239 -67658.2178 301.0225 -67448.0465 -67437.5282 299.5651 -235.9430 -210.3956 456666.2529 -6.2482 -4.8596 PRESSURE: 434250 30.981 116.111 -311.626 -195.598 -99.1999 -383.92 -283.219 -543.169 214.806 GPRESSURE: 434250 20.7016 185.735 -380.758 -230.369 -60.3737 -378.455 -113.694 -345.336 261.414 PRESSAVG: 434250 20.2232 218.685 -176.736 -51.4184 36.4266 -206.671 -17.5894 -364.711 -74.6656 GPRESSAVG: 434250 21.1975 220.909 -174.185 -56.3367 38.2561 -203.893 -8.70676 -351.469 -77.4655 ENERGY: 434250 2723.7191 11860.1999 6372.2307 240.1610 -122257.5294 1677.0112 729.3565 0.0000 30871.0604 -67783.7905 300.6178 -67573.9553 -67561.9124 299.3036 48.8624 73.9140 455670.8355 -6.0053 -6.0040 TCL: membrane dimensions at step 183300: {16.344701353 -15.119355863} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5218 5284 5416 5482 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16110 16143 16215 16221 19126 19132 19300 19390 19636 19711 20539 21124 21280 21766 22450 23452 25804 25852 25921 26512 27763 28159 28291 28984 29017 30702 30834 30867 30945 32708 32819 34717 36720 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 6079 9855 9906 9939 10350 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15288 15357 15387 15396 15471 15486 15489 15615 15825 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19744 19813 19861 20764 21346 22462 22579 23392 23404 24229 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 36856 37195 37231 37558 37852 38086 38497 38677 38833 39331 39829 39946 40264 43846 43858 44842 44932 45094 45319 45634 TCL: Reassign waters to push at step: 183300 PRESSURE: 434300 56.2559 495.914 71.8161 250.361 337.793 -180.214 2.52461 -171.777 178.825 GPRESSURE: 434300 167.913 314.839 -132.27 348.712 397.905 -218.251 14.004 -212.212 128.004 PRESSAVG: 434300 14.3433 276.218 1.20845 -18.4078 -48.5819 -313.005 -106.71 -375.96 60.4164 GPRESSAVG: 434300 13.1354 269.239 -1.11681 -4.64083 -51.3396 -305.661 -130.551 -387.732 58.1624 ENERGY: 434300 2682.9088 11963.1557 6315.0694 265.4649 -122015.8895 1722.7208 730.6417 0.0000 30538.1968 -67797.7314 297.3764 -67582.6027 -67589.2859 298.4394 190.9582 231.2740 455047.2748 8.7259 6.6527 PRESSURE: 434350 38.5711 -153.75 -80.8837 -154.262 -192.849 -73.341 56.4727 -113.244 -349.207 GPRESSURE: 434350 -34.4935 -274.264 72.145 -139.013 -131.518 -178.024 -25.8591 -2.55306 -260.136 PRESSAVG: 434350 46.8341 -9.88329 -248.489 -103.964 -40.7534 -129.925 -206.283 -89.3324 -19.8868 GPRESSAVG: 434350 49.7358 -6.25796 -243.976 -118.276 -47.5268 -134.508 -195.664 -91.9627 -16.6067 ENERGY: 434350 2755.0873 11957.8071 6365.1776 255.9083 -122131.0016 1665.9361 707.2577 0.0000 30587.4107 -67836.4167 297.8556 -67622.0228 -67627.2916 298.3699 -167.8280 -142.0493 455338.7138 -4.6020 -4.7992 TCL: membrane dimensions at step 183400: {16.3623169768 -15.1430995154} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16143 16215 16221 16227 19126 19132 19300 19390 19636 19711 20539 21124 21280 21766 22450 23800 25804 25852 26512 28159 28291 28984 29017 30702 30834 30867 30945 32708 32819 34717 36720 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4948 4966 5113 5158 5809 9855 9906 9939 10350 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19744 19813 19861 20764 21346 22462 22579 23392 23404 24229 24403 24487 24979 25393 25849 26110 26746 27346 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 36856 37195 37558 37852 38086 38497 38677 38833 39829 39946 40090 40264 43846 43858 44842 44932 45319 45634 TCL: Reassign waters to push at step: 183400 PRESSURE: 434400 -163.95 -363.424 23.1921 -84.7803 -88.1503 235.842 349.129 163.799 -207.285 GPRESSURE: 434400 21.1748 -447.849 20.3091 60.7977 -135.044 324.786 349.513 105.509 -269.429 PRESSAVG: 434400 -1.65624 -229.26 -68.5326 -68.6555 66.3467 -94.9761 162.532 -188.107 -7.96351 GPRESSAVG: 434400 -7.15259 -230.315 -64.6488 -64.7599 67.5858 -87.5072 161.483 -183.96 0.73214 ENERGY: 434400 2738.6490 11956.5368 6331.9383 248.3271 -122215.4117 1657.7186 732.3519 0.0000 30679.1166 -67870.7733 298.7486 -67659.1353 -67651.7748 298.6135 -153.1284 -127.7660 455423.6438 18.9090 20.3884 PRESSURE: 434450 -746.974 -39.6487 -24.4428 99.3975 -212.262 92.6225 542.462 124.854 79.4265 GPRESSURE: 434450 -614.328 -32.1721 -26.496 136.205 -232.565 -21.1649 514.89 38.8122 35.4032 PRESSAVG: 434450 -83.1665 -234.503 -10.1417 -1.93009 2.03475 -14.5569 512.698 -42.8193 40.3933 GPRESSAVG: 434450 -74.8642 -216.701 -17.5108 -18.9474 3.06724 -23.715 514.564 -46.7209 37.5181 ENERGY: 434450 2762.6458 11895.0301 6341.8326 233.8081 -122244.8245 1576.3395 728.5830 0.0000 30815.6483 -67890.9372 300.0782 -67676.3136 -67680.6340 298.3010 -293.2696 -270.4966 455483.7008 -13.5795 -11.4263 TCL: membrane dimensions at step 183500: {16.365275543 -15.1851471822} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5215 5218 5284 5416 5482 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16143 16215 16221 16227 19126 19132 19300 19390 19636 19711 20539 21124 21280 21766 22450 25717 25804 25852 26512 28159 28291 28984 29017 30702 30834 30867 30945 32708 32819 34717 36720 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 10350 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15288 15357 15387 15396 15471 15486 15489 15615 15825 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19558 19678 19744 19819 19861 20764 21346 22462 22579 23392 23404 24229 24403 24487 24979 25393 25849 26110 26746 27346 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 36856 37195 37558 38086 38497 38677 38833 39643 39829 39946 40090 40264 43207 43846 43858 44842 44932 45094 45217 45319 45634 TCL: Reassign waters to push at step: 183500 PRESSURE: 434500 13.0277 113.463 15.0251 -51.9838 -77.6532 -245.272 223.811 40.9901 297.887 GPRESSURE: 434500 44.4475 142.609 115.791 -119.464 -62.2114 -334.314 176.061 106.774 289.96 PRESSAVG: 434500 63.6202 140.767 -11.7935 140.848 -36.0381 12.7669 392.252 116.483 -49.4058 GPRESSAVG: 434500 62.376 129.473 -16.574 157.951 -29.897 9.18326 395.977 136.415 -49.8718 TIMING: 434500 CPU: 5158.54, 0.0279677/step Wall: 5158.54, 0.0279677/step, 0.524395 hours remaining, 87870 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 434500 2729.4722 11844.8668 6323.8435 239.3764 -122446.6843 1960.3639 725.4063 0.0000 30819.0319 -67804.3232 300.1111 -67593.3652 -67582.6326 299.7669 77.7538 90.7319 454822.6912 -7.2746 -5.7976 PRESSURE: 434550 592.566 28.1314 -65.6509 -30.2308 -435.248 -195.381 -197.956 13.6338 128.372 GPRESSURE: 434550 661.156 44.3527 -149.875 -100.676 -489.366 -242.089 -272.848 -27.3264 153.334 PRESSAVG: 434550 20.894 172.035 57.9375 53.1486 8.17287 -281.029 46.4476 1.05634 43.6323 GPRESSAVG: 434550 14.7585 162.981 57.5232 58.434 6.23102 -275.913 38.9156 -14.9022 55.3341 ENERGY: 434550 2836.6027 11967.2363 6363.4518 256.8770 -122293.9920 1840.0558 729.8367 0.0000 30508.1961 -67791.7356 297.0842 -67572.7181 -67592.7615 298.6337 95.2302 108.3746 454759.5284 24.2330 25.4412 TCL: membrane dimensions at step 183600: {16.3339418498 -15.1712148304} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5215 5218 5284 5416 5482 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16053 16086 16143 16215 16221 16227 19126 19132 19189 19300 19390 19432 19711 20539 21124 21766 22450 25717 25804 25852 26512 28159 28291 28984 29017 30702 30867 30945 32708 32819 34717 36642 36720 40735 41038 42922 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4624 4651 4654 4681 4771 4948 4966 5113 5158 9855 9906 9939 10350 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15288 15357 15387 15396 15471 15486 15615 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19558 19627 19678 19744 19813 19861 20764 21346 22462 22579 23404 24229 24403 24487 24979 25849 26110 26746 27346 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 36856 37558 38086 38497 38677 38833 39331 39643 39829 39946 40264 43846 43858 44842 44932 45319 45634 TCL: Reassign waters to push at step: 183600 PRESSURE: 434600 -0.132679 -7.52173 -118.265 -42.433 -3.26151 -131.53 -411.216 79.4519 330.306 GPRESSURE: 434600 -16.8551 141.844 -198.859 43.0617 63.549 -182.613 -400.835 -85.3414 342.202 PRESSAVG: 434600 -50.579 69.7005 -25.1457 46.3856 -5.45564 -242.516 -273.784 -73.9515 -84.1906 GPRESSAVG: 434600 -48.9499 71.864 -9.76357 33.9723 -1.09068 -247.433 -270.529 -67.7225 -89.0508 ENERGY: 434600 2731.0527 11992.0042 6295.4561 238.4991 -122033.1171 1473.8206 712.0881 0.0000 30675.9988 -67914.1976 298.7183 -67702.0670 -67695.8359 298.4557 108.9706 129.6320 455503.4094 -46.7418 -46.3638 PRESSURE: 434650 53.6386 -188.889 -244.112 -105.735 161.225 -166.161 -533.127 -218.898 24.0458 GPRESSURE: 434650 52.3004 -149.397 -242.087 -238.718 139.203 -37.8173 -356.257 -178.935 151.99 PRESSAVG: 434650 151.89 -39.8718 -79.814 -73.8741 -5.06729 -54.1271 -359.936 30.0235 -22.0599 GPRESSAVG: 434650 147.296 -32.238 -80.0556 -72.2997 -11.2731 -40.2527 -356.811 26.0169 -17.1845 ENERGY: 434650 2813.0137 11978.2867 6287.0330 251.5823 -122090.0923 1632.1280 717.0404 0.0000 30629.0295 -67781.9787 298.2609 -67566.8676 -67574.2447 299.6128 79.6365 114.4979 455360.5921 41.5875 39.6129 TCL: membrane dimensions at step 183700: {16.3716982928 -15.1888759618} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 10968 11181 14871 14880 14925 14967 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16143 16215 16221 16227 19126 19132 19189 19300 19390 19432 19711 20485 20539 21280 21766 22450 23800 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30867 30945 32708 32819 34717 36720 41038 42922 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 9855 9906 9939 10350 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15186 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19558 19678 19744 19861 20764 21346 22462 22579 23404 24229 24487 24979 25849 26110 26746 27346 28519 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43207 43846 43858 44842 44932 45319 45439 45634 TCL: Reassign waters to push at step: 183700 PRESSURE: 434700 -602.451 8.3497 265.023 177.324 128.958 88.9838 209.077 -16.3798 914.669 GPRESSURE: 434700 -609.584 35.0687 181.714 199.058 246.9 142.941 82.6072 -67.194 826.744 PRESSAVG: 434700 48.3839 -239.238 -89.9175 -64.1687 -81.0955 22.3341 -259.146 -35.7447 88.0653 GPRESSAVG: 434700 38.3426 -247.778 -86.8671 -64.6498 -72.421 8.27811 -257.714 -21.1686 80.3051 ENERGY: 434700 2725.5052 11991.2000 6336.9087 230.3452 -122032.6419 1624.2641 752.1163 0.0000 30721.8685 -67650.4338 299.1650 -67437.0974 -67433.2301 298.5776 147.0585 154.6866 456376.3377 18.4512 15.4089 PRESSURE: 434750 -327.663 12.6003 250.038 108.42 201.37 245.325 416.108 439.67 393.221 GPRESSURE: 434750 -106.222 -70.08 156.325 -4.42053 77.8182 341.817 446.89 507.005 338.202 PRESSAVG: 434750 -79.7822 13.0625 184.801 202.095 100.942 99.5023 254.805 153.61 -87.9834 GPRESSAVG: 434750 -68.0065 17.0768 185.004 208.28 90.5639 103.591 254.14 140.801 -83.3761 ENERGY: 434750 2723.0903 12141.2241 6300.8227 266.8417 -122222.0560 1613.9907 706.1592 0.0000 30899.7118 -67570.2157 300.8968 -67351.7989 -67366.7700 299.0658 88.9759 103.2663 455727.0878 -22.2746 -20.2729 TCL: membrane dimensions at step 183800: {16.368617202 -15.1880527528} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16143 16215 16221 16227 19126 19132 19189 19300 19390 19636 19711 20485 20539 21124 21280 21766 22450 23452 23800 25804 25921 26512 28159 28291 28861 28984 29017 30702 30834 30867 30945 32708 32819 34717 36720 41038 42922 43003 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4948 4966 5113 5158 9855 9906 9939 10113 10122 10350 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15186 15288 15357 15387 15396 15471 15486 15489 15615 15849 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19627 19678 19744 19861 20764 21346 22462 22579 23404 24229 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32855 34726 34732 34780 36588 36657 36850 36856 37558 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45319 45634 TCL: Reassign waters to push at step: 183800 PRESSURE: 434800 64.9566 -180.404 83.3005 -244.378 -29.2413 -120.685 196 109.347 -218.118 GPRESSURE: 434800 -35.0668 -259.11 119.927 -45.128 73.3129 -130.235 66.8975 225.257 -146.468 PRESSAVG: 434800 55.7033 -21.5641 60.6774 43.0413 42.4261 -95.1608 224.206 110.237 74.2823 GPRESSAVG: 434800 52.4581 -28.2431 72.5675 40.6207 51.8315 -98.3534 222.515 117.005 72.3215 ENERGY: 434800 2800.3275 12041.9048 6248.9350 272.9525 -122210.3691 1647.6915 727.3118 0.0000 30838.9755 -67632.2705 300.3053 -67418.7541 -67412.7512 299.9353 -60.8010 -36.0741 455756.6546 57.4706 58.8703 PRESSURE: 434850 -221.309 -147.593 124.044 -453.266 -230.748 -111.003 -187.139 -255.844 -87.987 GPRESSURE: 434850 -199.058 -166.137 51.0408 -497.533 -146.884 -257.222 -238.98 -355.388 -163.005 PRESSAVG: 434850 33.7759 50.4116 -1.48049 -179.086 53.3343 -163.866 -69.2207 -83.7129 -104.028 GPRESSAVG: 434850 37.9246 49.1453 -13.1344 -171.057 52.5053 -172.028 -54.5368 -85.033 -110.902 ENERGY: 434850 2727.5186 12174.4156 6283.8432 238.5224 -122023.9102 1433.4364 745.9627 0.0000 30759.6497 -67660.5616 299.5329 -67446.7480 -67440.9830 300.2574 -180.0145 -169.6489 456045.9834 -5.6391 -6.8241 TCL: membrane dimensions at step 183900: {16.4000637002 -15.1967152011} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5086 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15225 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16143 16215 16221 16227 19126 19132 19189 19300 19390 19711 20539 21124 21280 21766 22450 23800 25804 25852 25921 26512 27220 27916 28159 28291 28984 29017 30702 30867 30945 32708 32819 34717 36720 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5809 9855 9906 9939 10350 10371 10383 10461 10545 10590 10596 10623 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19744 19813 19819 19861 20764 21346 22462 22579 23404 24229 24403 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 32855 34726 34732 34780 36588 36657 36850 36856 37195 37558 37606 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45094 45319 45634 TCL: Reassign waters to push at step: 183900 PRESSURE: 434900 -477.419 234.535 -94.6479 244.263 200.648 -159.033 -423.908 -325.737 319.409 GPRESSURE: 434900 -306.775 264.529 -20.5968 271.836 137.469 -8.11821 -365.55 -360.797 239.773 PRESSAVG: 434900 -112.927 69.7992 -133.915 -167.005 -132.57 -12.1833 -480.874 -173.607 -24.659 GPRESSAVG: 434900 -122.832 83.0103 -135.139 -167.029 -128.367 -3.75 -490.248 -184.138 -21.9883 ENERGY: 434900 2837.7370 11972.4803 6301.0252 258.5840 -122164.5901 1489.7162 746.4953 0.0000 30848.5899 -67709.9620 300.3990 -67500.6739 -67477.7946 299.1484 14.2129 23.4890 455989.4967 -90.0523 -91.0623 PRESSURE: 434950 173.589 -217.424 -324.512 22.9278 -20.4402 52.3669 -226.715 -282.892 -540.624 GPRESSURE: 434950 222.446 -320.23 -351.211 177.935 -50.949 58.5757 -134.416 -239.446 -492.673 PRESSAVG: 434950 53.9979 -53.0257 -142.059 148.67 -24.4215 59.2267 -256.011 -215.72 74.7631 GPRESSAVG: 434950 60.6593 -57.7106 -142.372 149.444 -30.4785 65.6125 -240.355 -212.674 71.952 ENERGY: 434950 2758.1772 12081.2478 6281.7182 254.9983 -122097.6672 1661.2442 712.8080 0.0000 30532.6874 -67814.7862 297.3227 -67596.6098 -67607.9955 298.8084 -129.1584 -107.0588 456273.3753 34.7798 34.0443 TCL: membrane dimensions at step 184000: {16.4262716289 -15.214720795} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16143 16215 16221 16227 19126 19132 19189 19300 19390 19432 19636 19711 20539 21124 21280 21766 23800 25804 25852 25921 26512 27220 28159 28291 28984 29017 30702 30867 30945 32708 32819 34717 36720 41038 42922 43003 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5809 9906 9939 10350 10383 10461 10545 10590 10596 10623 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15186 15288 15357 15387 15396 15471 15486 15489 15615 15825 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19564 19678 19744 19813 19819 19861 20764 21346 22462 22579 23404 24229 24403 24487 24979 25393 25849 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34780 36588 36657 36850 36856 37558 37606 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45319 45634 TCL: Reassign waters to push at step: 184000 PRESSURE: 435000 -203.629 39.8861 -102.028 267.28 106.156 591.801 220.966 393.758 -681.409 GPRESSURE: 435000 -63.5353 107.492 -107.553 292.934 99.2555 611.059 124.057 279.501 -696.868 PRESSAVG: 435000 -7.09345 21.9474 -169.842 272.816 25.8211 283.443 47.0972 1.18486 -159.526 GPRESSAVG: 435000 -9.07212 26.6734 -165.689 253.408 19.5421 276.33 35.9656 0.209844 -150.595 TIMING: 435000 CPU: 5172.52, 0.0279666/step Wall: 5172.52, 0.0279666/step, 0.520489 hours remaining, 88006 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 435000 2802.3551 12127.7676 6248.9018 260.6818 -122264.7868 1699.5281 712.7050 0.0000 30592.0924 -67820.7550 297.9012 -67607.3224 -67601.4704 299.1298 -259.6272 -220.3826 456669.1784 -46.9326 -46.7084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 WRITING COORDINATES TO DCD FILE AT STEP 435000 WRITING COORDINATES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 435050 397.574 -265.546 65.2325 -198.176 33.3115 -42.5437 409.3 122.613 -48.9815 GPRESSURE: 435050 438.333 -309.263 38.2488 -108.748 -6.41137 43.6157 435.111 166.561 43.361 PRESSAVG: 435050 37.2694 5.5802 139.366 160.355 -11.6084 128.513 451.901 99.1228 -78.2572 GPRESSAVG: 435050 38.9333 -5.56919 137.128 173.563 -7.42775 138.991 458.159 96.7386 -83.7477 ENERGY: 435050 2789.2217 12024.2361 6305.8547 250.8866 -122317.0424 1776.0967 735.2919 0.0000 30648.5488 -67786.9058 298.4510 -67572.0854 -67572.3207 299.5455 127.3014 158.4277 456197.9132 -17.5321 -17.4141 TCL: membrane dimensions at step 184100: {16.3814300292 -15.2183047938} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5284 5416 5482 5611 5713 5737 5740 5800 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16143 16215 16221 19126 19132 19300 19390 19432 19636 19711 19981 20539 21124 21280 21766 22450 23452 23800 25804 25852 26512 27916 28159 28291 28984 29017 30702 30834 30945 32708 32819 34717 36720 42922 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4582 4585 4624 4651 4654 4681 4702 4771 4948 4966 5113 5158 5809 9906 9939 9945 10188 10350 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15186 15288 15357 15387 15396 15471 15486 15489 15615 15825 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 19819 19861 20764 21346 22462 22579 23404 24229 24403 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 32855 34726 34732 34780 36588 36657 36850 36856 37558 37606 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45094 45319 45634 TCL: Reassign waters to push at step: 184100 PRESSURE: 435100 -246.215 238.891 158.943 66.3373 -604.643 -246.348 446.257 20.6727 675.167 GPRESSURE: 435100 -148.895 240.769 50.1044 190.656 -606.907 -300.054 319.486 -13.1746 648.086 PRESSAVG: 435100 -61.774 13.9645 -87.6182 -61.0963 24.4338 -312.19 258.083 -37.8944 22.848 GPRESSAVG: 435100 -66.0407 13.0694 -86.7679 -57.6535 28.0698 -322.056 252.612 -34.4311 24.7718 ENERGY: 435100 2803.1634 12020.0426 6233.5302 262.5822 -122249.6862 1566.3860 739.5459 0.0000 30801.9540 -67822.4819 299.9448 -67605.0403 -67613.5148 299.2602 -58.5638 -35.9052 456452.9665 -4.8307 -4.3997 PRESSURE: 435150 -357.845 218.206 151.363 -23.1901 -115.669 -630.647 -78.293 -552.568 -184.812 GPRESSURE: 435150 -517.652 174.596 62.6594 21.1809 68.7483 -732.951 -162.632 -497.872 -106.569 PRESSAVG: 435150 71.8865 151.145 73.1777 -77.6569 84.0516 -448.471 120.932 -247.069 -13.1087 GPRESSAVG: 435150 78.6243 146.64 79.3717 -68.1438 84.4373 -455.268 119.69 -246.252 -16.8791 ENERGY: 435150 2809.7442 12035.2109 6299.5435 248.4572 -122286.3443 1554.6059 753.6390 0.0000 30706.1090 -67879.0346 299.0115 -67661.1474 -67669.2358 299.3227 -219.4418 -185.1574 456040.4947 47.6098 48.7275 TCL: membrane dimensions at step 184200: {16.4079397434 -15.2182760713} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16143 16215 16221 19126 19132 19189 19300 19390 19432 19636 19711 19981 20539 20818 21124 21280 21766 22450 23452 23800 25717 25804 25921 26512 27220 27916 28159 28291 28861 28984 29017 30702 30834 30867 30945 32708 32819 34717 34744 36642 41038 42922 43003 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4681 4771 4966 5113 5158 5809 9855 9906 9939 9945 10350 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 19819 20764 21346 22462 22579 23404 24229 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32765 32855 34726 34732 34780 36588 36657 36850 36856 37558 37606 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45094 45217 45319 45634 TCL: Reassign waters to push at step: 184200 PRESSURE: 435200 -141.187 155.769 0.993994 144.025 -159.652 -37.204 -143.517 -302.262 68.025 GPRESSURE: 435200 -126.797 153.965 -3.92893 181.465 -82.1765 -44.1186 -183.85 -230.215 56.6663 PRESSAVG: 435200 71.4666 125.939 21.9391 -23.2373 1.47074 -10.4227 -271.333 -131.425 -47.5417 GPRESSAVG: 435200 63.5399 124.678 19.1835 -34.7979 2.77654 0.557575 -261.749 -126.826 -37.3142 ENERGY: 435200 2747.1353 11914.1908 6339.1421 253.6603 -122335.9940 1689.4014 741.4582 0.0000 30719.5355 -67931.4704 299.1422 -67716.4772 -67717.3196 299.1125 -77.6048 -50.7690 456386.5728 8.4652 9.6674 PRESSURE: 435250 -4.01813 -4.86702 -5.15355 196.079 -213.848 331.026 127.05 427.043 231.958 GPRESSURE: 435250 93.7337 -107.676 57.2711 105.248 -244.285 244.55 177.515 352.844 216.779 PRESSAVG: 435250 52.5185 -52.6174 -51.6244 36.1739 12.2091 51.0871 -67.174 -68.3333 109.121 GPRESSAVG: 435250 53.4214 -49.8883 -45.4699 42.9672 9.21616 57.2351 -73.7869 -88.5856 112.892 ENERGY: 435250 2774.1752 12044.8129 6314.3594 255.5977 -122317.7454 1644.5901 727.0929 0.0000 30677.3128 -67879.8042 298.7311 -67666.5647 -67661.5270 298.8535 4.6973 22.0757 456336.4973 57.9494 58.5100 TCL: membrane dimensions at step 184300: {16.4136604241 -15.2088281527} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16110 16143 16215 16221 18952 19126 19132 19189 19300 19390 19432 19711 19981 20485 20539 20818 21124 21280 21766 22450 23452 23800 25804 25852 26512 27220 27916 28159 28291 28984 29017 30702 30834 30867 30945 32708 32819 34717 36642 41038 42922 44257 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5809 9855 9906 9939 9945 10350 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 19819 20764 21346 22462 22579 23404 24229 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32765 32855 34726 34732 34780 36588 36657 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45094 45217 45319 45634 TCL: Reassign waters to push at step: 184300 PRESSURE: 435300 424.69 70.4923 -137.475 227.172 668.077 -91.3093 -131.522 -99.4401 631.482 GPRESSURE: 435300 362.295 157.128 -8.84136 250.111 762.514 -10.7715 -174.837 -101.698 703.831 PRESSAVG: 435300 29.2261 23.9897 -53.3688 185.383 -57.399 114.781 39.2244 211.286 -17.8777 GPRESSAVG: 435300 27.8786 33.6625 -46.0403 174.523 -47.5113 105.685 34.4112 223.02 -24.3707 ENERGY: 435300 2766.5782 12027.4593 6252.8724 243.9394 -122670.4226 2026.7980 726.3920 0.0000 30696.2413 -67930.1420 298.9154 -67717.3719 -67708.3419 299.2522 574.7494 609.5464 455936.1528 -15.3502 -14.6678 PRESSURE: 435350 -418.994 3.96567 -85.057 9.50426 -232.662 203.1 -110.351 272.483 -141.905 GPRESSURE: 435350 -321.458 -48.0171 27.3329 -38.4143 -263.825 222.29 12.9572 166.563 -150.809 PRESSAVG: 435350 -68.3021 24.91 -130.421 105.484 -32.4677 123.589 -195.538 153.689 59.3304 GPRESSAVG: 435350 -67.4243 24.7885 -132.078 118.554 -30.6198 128.487 -185.34 152.438 63.3204 ENERGY: 435350 2850.6626 12011.5290 6244.1924 273.8457 -122205.1102 1451.5442 746.0211 0.0000 30702.7897 -67924.5255 298.9792 -67711.1964 -67707.6058 299.0386 -264.5206 -245.3641 457086.3660 -13.8131 -11.5746 LDB: TIME 5192.68 LOAD: AVG 2.61474 MAX 2.70625 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693233 LDB: TIME 5192.68 LOAD: AVG 2.61474 MAX 2.66561 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.693233 TCL: membrane dimensions at step 184400: {16.3959799266 -15.2604141456} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16143 16215 16221 19126 19132 19189 19300 19390 19432 19636 19711 19981 20485 20539 21124 21280 21766 22450 23452 23800 25804 25852 26512 27220 27916 28159 28291 28861 28984 29017 30702 30834 30867 30945 32708 32819 34717 40735 41038 42922 43003 44257 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5809 9906 9939 9945 10350 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15186 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 19819 20764 21346 22462 22579 23404 24229 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32765 34726 34732 34780 36588 36657 36850 37558 37606 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 184400 PRESSURE: 435400 -379.93 -21.5476 115.828 -207.581 -132.83 -188.895 65.3099 -341.623 -180.719 GPRESSURE: 435400 -432.615 -119.09 191.975 -183.266 9.56206 -179.846 119.774 -452.622 -162.292 PRESSAVG: 435400 27.847 113.267 21.4153 -10.3308 9.4852 -210.197 0.163966 -245.133 -63.4721 GPRESSAVG: 435400 25.6842 118.807 21.4523 -21.5326 13.9078 -213.258 2.86338 -247.856 -66.4251 ENERGY: 435400 2791.2695 12073.1745 6268.8509 241.4579 -122240.8371 1416.3477 713.7136 0.0000 30851.9467 -67884.0764 300.4316 -67667.1749 -67675.9774 299.3680 -231.1595 -195.1150 456783.3774 -8.7133 -8.9444 PRESSURE: 435450 -16.8923 -189.445 346.77 -101.491 -848.747 -45.8954 175.571 -132.28 66.78 GPRESSURE: 435450 16.1048 -248.123 125.155 -44.6539 -848.466 -82.0855 186.674 -7.89319 94.0347 PRESSAVG: 435450 54.4122 -28.4419 104.651 -65.6861 109.013 -161.036 53.4462 -277.865 98.3752 GPRESSAVG: 435450 58.5149 -43.1472 110.357 -65.2703 110.694 -166.349 52.0928 -275.498 93.7022 ENERGY: 435450 2781.0964 12044.4531 6286.6080 269.0990 -122432.8897 1701.3457 721.7188 0.0000 30648.1852 -67980.3836 298.4474 -67762.8739 -67767.5411 300.0310 -266.2863 -246.1090 455938.8653 87.2669 87.6371 TCL: membrane dimensions at step 184500: {16.4140343788 -15.2350986712} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5020 5086 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10224 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16143 16215 16221 18952 19126 19132 19189 19300 19390 19711 20485 20539 21124 21280 21766 22450 23452 23800 25804 25852 25921 26512 27220 27763 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 40735 42922 43003 44257 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5809 9906 9939 9945 10350 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15249 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19558 19678 19744 19813 19819 19861 20764 21346 22462 22579 23404 24229 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32765 32855 34726 34732 34780 36588 36657 36850 36856 37558 37606 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45217 45319 45634 46891 TCL: Reassign waters to push at step: 184500 PRESSURE: 435500 41.5306 -608.58 189.165 -169.637 -90.0894 -23.1756 -124.767 -206.593 148.144 GPRESSURE: 435500 88.5072 -447.528 297.992 -11.4124 -104.042 -7.60093 -55.1549 -270.117 128.797 PRESSAVG: 435500 19.186 -276.764 126.802 -14.9571 28.3953 -61.7433 -103.822 -140.336 -74.3802 GPRESSAVG: 435500 18.0135 -262.913 124.43 -18.1407 22.9277 -63.8274 -106.345 -147.404 -66.8003 TIMING: 435500 CPU: 5186.63, 0.0282222/step Wall: 5186.63, 0.0282221/step, 0.521326 hours remaining, 87842 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 435500 2751.0561 12042.7889 6231.3576 241.7606 -122427.0955 1707.2043 757.2970 0.0000 30877.4285 -67818.2027 300.6798 -67604.0300 -67600.8922 299.9780 33.1951 37.7540 456670.1922 -8.9330 -8.6197 PRESSURE: 435550 -124.54 -121.687 162.646 320.391 -771.594 196.71 -119.878 -32.4672 -110.089 GPRESSURE: 435550 -31.5062 -268.131 192.966 279.215 -722.936 114.953 54.3861 81.1831 -210.607 PRESSAVG: 435550 6.15859 -332.907 191.808 160.548 -84.1823 66.6623 -182.199 -155.785 48.6278 GPRESSAVG: 435550 1.93639 -343.863 192.179 166.41 -76.5106 73.8113 -172.915 -153.527 44.4501 ENERGY: 435550 2775.0424 12111.6819 6281.2878 254.1885 -122496.6567 1914.3027 698.0770 0.0000 30696.4887 -67765.5876 298.9178 -67550.4091 -67547.9006 300.1387 -335.4075 -321.6832 456641.3583 -9.7986 -10.0414 TCL: membrane dimensions at step 184600: {16.4171727502 -15.262007992} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19981 20485 20539 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 27220 27763 28159 28291 28984 29017 30702 30867 30945 32708 32819 34717 36642 41038 42922 43003 44257 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4897 4948 4966 5113 5158 5809 9855 9906 9939 9945 10350 10383 10461 10509 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19450 19558 19678 19744 20764 21346 22462 22579 23404 24229 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 30885 32765 32855 34726 34732 34780 36588 36657 36850 36856 37558 37606 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45094 45217 45319 45634 46891 TCL: Reassign waters to push at step: 184600 PRESSURE: 435600 -356.896 -46.0307 250.144 -129.233 -209.141 529.338 254.739 513.94 122.049 GPRESSURE: 435600 -359.908 -64.0572 206.553 -188.509 -111.961 509.08 162.95 461.947 111.975 PRESSAVG: 435600 8.66485 -71.435 -130.862 143.355 49.6403 197.819 -280.508 138.155 -52.4096 GPRESSAVG: 435600 10.1182 -91.3602 -135.84 144.468 51.1957 202.372 -289.577 132.967 -51.2665 ENERGY: 435600 2821.3698 12085.1708 6284.7240 241.0181 -122508.2891 1864.1107 722.2555 0.0000 30777.6287 -67712.0115 299.7079 -67496.9782 -67491.3120 299.7755 -147.9960 -119.9646 456856.8516 1.9652 3.3491 PRESSURE: 435650 -287.077 450.551 -172.378 240.281 232.962 89.2328 -277.398 70.1327 149.383 GPRESSURE: 435650 -266.147 572.399 -10.8652 175.618 253.068 21.6802 -239.754 146.269 159.083 PRESSAVG: 435650 -43.364 115.146 -142.041 -82.9164 15.4206 102.329 -155.532 91.9123 -87.0486 GPRESSAVG: 435650 -48.2469 124.8 -147.046 -78.7422 12.549 98.6149 -151.596 88.1461 -85.8138 ENERGY: 435650 2725.7255 12185.7556 6354.7351 235.5676 -122402.7082 1688.8789 739.1610 0.0000 30655.4455 -67817.4391 298.5181 -67602.1765 -67594.8475 299.7657 31.7563 48.6677 456844.4032 -38.3307 -40.5039 TCL: membrane dimensions at step 184700: {16.4261087398 -15.2525998479} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 19837 19981 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 36642 42922 43003 44257 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4480 4585 4624 4651 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 9945 10350 10371 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19558 19678 19744 19813 20764 21346 22462 22579 23404 24229 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32855 34726 34732 36588 36657 36850 36856 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45319 45634 46891 TCL: Reassign waters to push at step: 184700 PRESSURE: 435700 -418.252 187.991 433.661 -55.9052 454.146 -154.078 138.719 -302.032 772.349 GPRESSURE: 435700 -340.314 138.936 323.85 -184.763 576.3 -127.052 159.628 -271.414 667.549 PRESSAVG: 435700 3.73284 98.062 80.9667 -142.996 -17.9917 -17.0597 -145.306 -90.8711 67.7317 GPRESSAVG: 435700 11.9936 104.987 95.1417 -146.702 -15.7405 -7.27603 -140.941 -86.6655 61.6775 ENERGY: 435700 2747.3822 12025.7656 6328.0539 255.9115 -122542.0882 1809.4142 704.5423 0.0000 30791.5372 -67879.4814 299.8434 -67663.4295 -67661.4555 299.1363 269.4143 301.1785 456891.5306 17.8243 19.3102 PRESSURE: 435750 -464.683 135.986 121.401 270.842 -242.661 117.546 -21.3113 -121.436 -73.5461 GPRESSURE: 435750 -509.132 39.4627 172.807 192.246 -286.903 26.523 -75.6734 -202.238 91.7697 PRESSAVG: 435750 -93.6477 -55.5394 258.661 -103.978 58.9713 -144.984 -18.4947 -366.918 20.2007 GPRESSAVG: 435750 -98.2656 -50.0311 241.991 -107.008 58.1677 -148.687 -28.5272 -367.795 29.3922 ENERGY: 435750 2750.3088 11912.4874 6374.7774 242.8493 -122429.1609 1707.5012 737.2889 0.0000 30737.0268 -67966.9211 299.3126 -67752.5728 -67744.8813 298.9245 -260.2967 -234.7550 457972.3163 -4.8253 -3.5686 TCL: membrane dimensions at step 184800: {16.4962057886 -15.2993347484} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16110 16215 16221 19126 19132 19189 19300 19390 19711 19837 19981 20485 20539 21124 21280 21766 22450 23473 23800 25804 25852 25921 26512 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 36642 42922 43003 44257 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 9945 10350 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19558 19627 19678 19744 19813 19819 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32855 34726 34732 36588 36657 36850 36856 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45319 45439 45634 46891 TCL: Reassign waters to push at step: 184800 PRESSURE: 435800 24.4227 15.568 -66.7844 377.548 -3.51813 241.437 -5.06402 112.833 -2.30323 GPRESSURE: 435800 -45.5713 -85.2654 -62.6342 435.886 58.6887 207.958 63.5255 76.4245 47.399 PRESSAVG: 435800 16.0891 -90.3224 -31.8591 174.892 44.3018 65.952 12.8051 -130.227 38.3438 GPRESSAVG: 435800 22.498 -88.374 -33.1735 175.94 44.2341 67.5077 13.5831 -132.546 32.4049 ENERGY: 435800 2737.8819 12116.1910 6362.3451 249.7996 -122442.8629 1813.3269 702.6957 0.0000 30594.0287 -67866.5939 297.9201 -67649.1050 -67655.7768 299.0248 6.2004 20.1721 456504.8598 32.9115 33.0457 PRESSURE: 435850 9.46927 14.1354 -242.654 282.184 179.629 -36.7014 -196.048 94.9056 -107.258 GPRESSURE: 435850 -66.4399 169.037 -228.889 140.401 310.29 -2.6813 -200.449 133.311 -116.475 PRESSAVG: 435850 6.46843 -158.356 -183.645 172.423 -12.1126 129.912 -100.155 104.793 40.2429 GPRESSAVG: 435850 3.26537 -158.157 -178.508 177.847 -9.45463 128.457 -98.2222 119.195 46.0275 ENERGY: 435850 2762.6927 12212.7871 6254.5785 276.8746 -122439.8270 1759.5505 712.0189 0.0000 30716.1165 -67745.2082 299.1089 -67527.7636 -67531.5597 300.1878 27.2800 42.4586 457214.7251 11.5329 13.2794 TCL: membrane dimensions at step 184900: {16.4673546624 -15.2699430104} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16110 16215 16221 18952 19126 19132 19300 19390 19711 19837 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 26512 27916 28159 28291 28861 28984 29017 30702 30945 32708 32819 34717 42922 43003 44257 44581 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 4996 5113 5158 5809 9855 9906 9939 10350 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19558 19678 19744 19819 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 34726 34732 34780 36588 36657 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43207 43846 43858 44932 45217 45319 45439 45634 46891 TCL: Reassign waters to push at step: 184900 PRESSURE: 435900 -393.951 137.951 -98.0638 167.986 -124.254 -118.015 -145.175 110.705 -385.807 GPRESSURE: 435900 -290.694 88.1472 19.4047 114.709 -127.131 -120.657 -81.5989 51.3758 -419.163 PRESSAVG: 435900 19.1171 -78.0241 -163.499 78.6691 14.2007 -83.9145 -207.477 181.625 -35.8199 GPRESSAVG: 435900 25.3622 -72.724 -157.329 76.528 23.254 -89.8971 -211.366 182.867 -40.355 ENERGY: 435900 2799.3393 12104.5992 6291.4180 249.2907 -122544.9825 1703.1497 738.2974 0.0000 30894.0761 -67764.8120 300.8419 -67551.3557 -67540.5867 299.4501 -301.3374 -278.9961 457012.4506 -0.8340 2.7537 PRESSURE: 435950 234.737 -252.678 -297.479 -472.925 -389.195 -188.548 -296.237 -112.717 -207.698 GPRESSURE: 435950 131.792 -142.058 -274.695 -500.4 -258.67 -97.3947 -214.698 -52.8564 -125.792 PRESSAVG: 435950 83.3954 -29.5636 -12.3581 -158.071 -36.8721 -125.537 -107.731 -33.0631 -24.1702 GPRESSAVG: 435950 82.6618 -43.0321 -3.58969 -152.795 -45.2832 -123.749 -107.904 -31.8659 -18.2566 ENERGY: 435950 2780.8714 12040.1683 6348.3816 249.5201 -122495.1563 1804.2643 719.3330 0.0000 30907.5551 -67645.0624 300.9731 -67428.4402 -67429.0339 301.0294 -120.7186 -84.2232 456188.2170 7.4510 6.3740 TCL: membrane dimensions at step 185000: {16.4332282046 -15.2606043912} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 19126 19132 19300 19390 19636 19711 19837 20485 20539 21124 21280 21766 22450 23473 25804 25852 26512 27763 27916 28159 28861 28984 29017 30702 30945 32819 34717 36642 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 9945 10350 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15186 15249 15288 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 19819 20764 21346 22462 22579 23404 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 34726 34732 34780 36588 36657 36850 36856 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45094 45217 45319 45439 45634 46891 TCL: Reassign waters to push at step: 185000 PRESSURE: 436000 -603.6 -40.3079 -640.793 -239.158 -172.466 -263.037 -487.524 -292.26 567.01 GPRESSURE: 436000 -544.09 -10.2126 -394.831 -213.571 -147.117 -170.017 -522.523 -268.161 528.462 PRESSAVG: 436000 -8.12011 -99.7177 -281.843 -386.78 -19.4596 -103.323 -155.258 -110.127 -45.408 GPRESSAVG: 436000 -17.469 -93.0533 -298.179 -379.278 -12.5117 -99.5136 -154.616 -125.629 -42.9231 TIMING: 436000 CPU: 5200.64, 0.0280182/step Wall: 5200.64, 0.0280182/step, 0.513667 hours remaining, 88005 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 436000 2757.7059 12257.7814 6350.5179 264.1443 -122584.2465 1882.4443 732.5219 0.0000 30792.9734 -67546.1573 299.8574 -67328.9267 -67332.2859 300.9952 -69.6851 -54.2480 456382.4920 -24.3292 -24.3013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 436000 WRITING COORDINATES TO DCD FILE AT STEP 436000 WRITING COORDINATES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 436050 -410.756 175.059 159.491 378.426 28.7359 173.672 219.588 168.585 430.248 GPRESSURE: 436050 -287.002 179.7 98.9941 242.678 -11.3053 -17.0646 166.213 124.525 398.901 PRESSAVG: 436050 -17.8807 49.8963 -116.682 57.1013 37.8043 98.8828 -27.9862 -3.59399 -10.3713 GPRESSAVG: 436050 -9.09994 38.6856 -84.6722 47.6435 36.7087 92.55 -26.6787 8.60464 -16.5515 ENERGY: 436050 2767.7765 12103.7256 6290.2521 229.2089 -122205.5393 1580.7197 726.5766 0.0000 31018.0105 -67489.2693 302.0487 -67275.8053 -67265.3045 301.7140 16.0761 33.5315 456884.8690 3.1841 3.6858 TCL: membrane dimensions at step 185100: {16.47694537 -15.290461608} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19636 19711 19837 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 28159 28861 28984 29017 30702 30945 32708 32819 34717 36642 36720 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 10350 10371 10383 10455 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15486 15489 15522 15615 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19744 19861 20764 21346 22462 22579 24403 24487 24979 25849 26110 26515 26527 26746 27346 28519 30876 30882 34726 34732 34780 36588 36657 36850 36856 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 44842 44932 45094 45274 45319 45439 45634 TCL: Reassign waters to push at step: 185100 PRESSURE: 436100 204.228 -184.975 -76.6575 29.4765 -25.186 -486.927 129.592 -345.314 -781.007 GPRESSURE: 436100 92.0817 -234.649 -287.881 132.801 72.214 -399.247 58.4385 -288.697 -662.946 PRESSAVG: 436100 60.4414 -48.1935 12.1887 197.285 -2.51472 7.07609 120.387 112.806 -61.2245 GPRESSAVG: 436100 60.1807 -30.7345 -8.43801 196.107 -6.58898 11.1782 121.911 103.888 -55.9181 ENERGY: 436100 2760.9613 12078.9155 6318.1961 242.9478 -122350.5376 1712.0428 729.1621 0.0000 30952.9237 -67555.3884 301.4149 -67338.1298 -67338.9630 300.9072 -200.6552 -166.2167 457023.6942 -1.0993 -0.7755 PRESSURE: 436150 3.67771 -111.948 -195.828 160.817 269.904 -134.308 -66.4594 77.4132 395.461 GPRESSURE: 436150 37.9813 -105.795 -228.283 179.221 295.126 -81.2777 -109.359 120.716 433.516 PRESSAVG: 436150 -38.8551 -51.2132 -180.613 161.731 -33.5355 -132.736 3.07837 33.1461 15.5468 GPRESSAVG: 436150 -46.8307 -54.2379 -180.756 158.34 -30.4859 -115.432 -2.68272 33.2892 21.6789 ENERGY: 436150 2757.3077 12086.9529 6306.4687 259.6819 -122404.2582 1801.0532 724.2481 0.0000 30807.4145 -67661.1312 299.9980 -67444.9122 -67442.6341 299.8294 223.0143 255.5411 457224.9461 -18.9479 -18.5459 TCL: membrane dimensions at step 185200: {16.4684261666 -15.2447461338} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 20071 20485 20539 21124 21280 21766 22450 23452 23800 25804 25852 25921 26512 28159 28291 28984 29017 30702 30945 32708 32819 34717 36642 36720 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 10350 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19744 20764 21346 22462 22579 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32855 34726 34732 34780 36588 36657 36850 36856 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43207 43846 43858 44842 44932 45319 45439 45634 46891 TCL: Reassign waters to push at step: 185200 PRESSURE: 436200 -456.275 -49.4178 -19.7618 -48.3213 64.2928 90.1172 -17.6827 108.143 -417.778 GPRESSURE: 436200 -510.643 -155.566 23.0876 -47.9723 113.294 -74.2891 -23.8423 135.553 -355.429 PRESSAVG: 436200 -34.1346 -141.476 -212.544 -11.5207 67.5211 -46.9438 -178.469 72.7126 -101.903 GPRESSAVG: 436200 -19.5355 -142.058 -212.033 -4.47336 59.929 -52.1554 -171.153 61.3573 -107.155 ENERGY: 436200 2801.8161 12061.6103 6352.3193 270.0659 -122007.5335 1446.7619 722.6433 0.0000 30649.7634 -67702.5533 298.4628 -67484.2147 -67492.3729 299.8883 -269.9200 -250.9257 458772.5441 -22.8390 -22.2539 PRESSURE: 436250 292.998 222.462 272.778 -203.648 540.504 12.2416 494.07 99.8575 260.636 GPRESSURE: 436250 288.57 195.589 322.715 -234.783 602.28 67.2935 466.843 164.123 270.255 PRESSAVG: 436250 -13.1994 42.3411 -63.1476 -169.713 -68.8692 156.987 65.4118 178.584 -93.2996 GPRESSAVG: 436250 -23.7868 50.5123 -58.6174 -177.112 -69.9066 157.712 50.9522 172.869 -88.8318 ENERGY: 436250 2754.2222 11975.0457 6340.5923 234.2514 -122075.8004 1742.9014 706.4233 0.0000 30732.1766 -67590.1874 299.2653 -67372.8814 -67380.9935 299.4101 364.7125 387.0349 457425.5181 -58.4561 -60.8418 TCL: membrane dimensions at step 185300: {16.4673390719 -15.2632595643} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 6082 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19432 19636 19711 20485 20539 21124 21280 21766 22450 23452 23800 25804 25852 26512 28159 28984 29017 30702 30945 32819 34717 36642 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4948 4966 5113 5158 5323 5809 9855 9906 9939 10350 10383 10461 10545 10590 10596 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15249 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19819 20764 21346 22462 22579 23404 24229 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 34726 34732 36588 36657 36850 36856 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43207 43846 43858 44842 44932 45319 45439 45634 TCL: Reassign waters to push at step: 185300 PRESSURE: 436300 -261.793 374.123 -189.213 -69.0299 -253.579 255.292 280.93 458.897 -142.065 GPRESSURE: 436300 -187.825 463.265 -399.245 -129.845 -310.728 275.017 288.61 597.438 -83.8151 PRESSAVG: 436300 -78.9027 264.771 -254.965 -202.874 17.286 168.885 111.947 313.151 6.03894 GPRESSAVG: 436300 -77.9793 254.077 -252.828 -203.525 16.8208 170.593 119.008 318.515 6.21914 ENERGY: 436300 2826.4759 11967.3882 6368.5326 251.9738 -122256.5484 1651.0903 737.9368 0.0000 30820.9518 -67632.1990 300.1298 -67416.6729 -67418.4811 300.1429 -219.1457 -194.1226 457823.1772 -18.5259 -18.3131 PRESSURE: 436350 346.135 240.365 161.562 4.69759 -102.461 43.6141 329.005 139.18 558.413 GPRESSURE: 436350 364.309 277.476 166.557 124.808 -18.3645 -41.3074 365.921 50.6289 542.499 PRESSAVG: 436350 -2.71405 237.81 -130.026 -92.2979 -10.4358 -94.2459 194.047 63.6323 -43.1786 GPRESSAVG: 436350 -2.26208 246.616 -138.473 -88.4379 -12.3499 -106.536 194.327 69.343 -44.3902 ENERGY: 436350 2763.5696 11947.8894 6328.5580 263.5157 -122505.9265 1949.6406 741.6126 0.0000 30815.8221 -67695.3186 300.0799 -67482.4261 -67474.7925 299.9529 267.3623 296.1476 456944.3994 -18.7762 -19.6674 TCL: membrane dimensions at step 185400: {16.4852149383 -15.2828279986} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14910 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 16029 16086 16143 16215 16221 18952 19126 19132 19390 19432 19711 19981 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 28159 28984 29017 30702 30867 30945 32708 32819 34717 36642 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5809 9855 9906 9939 9945 10350 10383 10461 10545 10590 10596 10623 10698 10818 10821 11214 14913 14949 14955 14994 15057 15066 15102 15186 15249 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19813 20764 21346 22462 22579 23404 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32855 34726 34732 36588 36657 36850 36856 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 43858 44842 44932 45217 45274 45319 45634 46891 TCL: Reassign waters to push at step: 185400 PRESSURE: 436400 219.242 300.03 -160.077 434.329 -70.3163 -365.905 47.549 -620.688 116.483 GPRESSURE: 436400 126.248 250.183 -214.954 292.099 23.4002 -421.906 -20.3172 -552.579 145.807 PRESSAVG: 436400 51.7548 376.936 -59.7486 309.322 -20.3284 -85.2236 117.62 -212.589 97.3744 GPRESSAVG: 436400 41.7849 373.285 -53.5981 306.663 -13.4245 -76.1778 112.894 -215.313 102.555 ENERGY: 436400 2796.9336 11952.5193 6352.7403 265.8758 -122465.8811 1841.6470 740.0859 0.0000 30734.8731 -67781.2061 299.2916 -67563.2981 -67575.2944 300.3091 88.4698 98.4851 456735.4896 42.9336 43.6386 PRESSURE: 436450 -189.733 -365.198 -302.087 -12.7441 470.581 45.6978 -248.611 7.03906 305.974 GPRESSURE: 436450 -82.0801 -313.193 -297.249 -6.34513 427.595 -124.401 -355.004 213.584 316.62 PRESSAVG: 436450 -43.3401 -20.9632 -216.649 261.872 -45.3961 -307.515 -100.787 -437.83 -32.0376 GPRESSAVG: 436450 -36.3999 -18.8744 -230.782 257.36 -44.3062 -311.937 -105.636 -427.93 -34.7443 ENERGY: 436450 2762.6411 12044.5202 6281.7197 237.5060 -122549.1187 1950.1465 735.1772 0.0000 30872.4233 -67664.9846 300.6310 -67455.3068 -67438.0613 300.1500 195.6074 220.7116 456865.0673 -40.2579 -38.4835 TCL: membrane dimensions at step 185500: {16.5050133903 -15.3341427408} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9927 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 20485 21124 21280 21766 22450 23473 23800 25804 25852 25921 26512 27220 28159 28984 29017 30702 30945 32708 32819 34717 40735 41038 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 10350 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15186 15249 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 19819 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 32855 34726 34732 36588 36657 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 44842 44932 45217 45319 45634 46891 TCL: Reassign waters to push at step: 185500 PRESSURE: 436500 -73.8453 -289.364 -55.5466 67.8603 -112.754 -233.882 -296.452 -188.751 347.931 GPRESSURE: 436500 -105.816 -210.662 95.4215 140.068 -94.8264 -206.012 -404.482 -120.553 468.65 PRESSAVG: 436500 12.0021 -209.275 -60.1476 157.721 -22.4185 -77.4085 -162.264 -78.74 -4.64892 GPRESSAVG: 436500 16.1532 -214.698 -57.4068 169.974 -23.7939 -77.1961 -153.655 -86.214 -9.28717 TIMING: 436500 CPU: 5214.64, 0.0280023/step Wall: 5214.64, 0.0280023/step, 0.509486 hours remaining, 87885 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 436500 2837.5013 11922.7639 6280.7091 237.5623 -122266.6681 1744.3763 725.6018 0.0000 30799.0212 -67719.1322 299.9163 -67499.9758 -67518.1753 299.7311 53.7771 89.3360 456877.2320 -5.0218 -5.6426 PRESSURE: 436550 -737.44 -73.7359 -83.3988 -275.406 -236.765 -95.5352 -163.8 79.3906 226.731 GPRESSURE: 436550 -649.622 -59.7526 6.82425 -211.329 -246.04 -45.6425 -240.231 32.4444 246.875 PRESSAVG: 436550 38.1792 -195.024 27.1648 -141.946 -27.2784 18.2648 -140.066 116.896 21.5878 GPRESSAVG: 436550 33.2813 -197.954 38.3511 -150.619 -27.7288 22.3964 -141.863 112.852 21.5829 ENERGY: 436550 2833.2232 12103.7604 6321.5615 244.9754 -122297.4234 1727.3604 727.1959 0.0000 30725.7264 -67613.6202 299.2025 -67400.2815 -67394.5620 300.1836 -249.1580 -216.2624 456818.9512 10.8295 9.0451 TCL: membrane dimensions at step 185600: {16.5726925327 -15.3644134764} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5800 5827 5836 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 21124 21280 21766 22450 23473 23800 25804 25852 25921 26512 28159 28861 28984 29017 30702 30945 32819 34717 36642 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5809 9855 9906 10350 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15186 15249 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 15825 15849 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19744 19819 20764 21346 22462 22579 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32855 34726 34732 34762 36588 36657 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43207 43846 44842 44932 45217 45319 45634 46891 TCL: Reassign waters to push at step: 185600 PRESSURE: 436600 -146.154 -431.311 -327.908 -722.302 322.483 -587.251 -532.694 -213.395 220.12 GPRESSURE: 436600 -80.4449 -395.302 -435.98 -649.675 308.86 -463.74 -606.054 -326.494 237.348 PRESSAVG: 436600 -9.22963 -99.5751 289.669 -346.958 -11.6664 -398.513 118.521 -47.9722 43.4225 GPRESSAVG: 436600 -10.9672 -110.123 277.812 -337.321 -12.4736 -398.086 117.391 -33.5091 37.51 ENERGY: 436600 2789.3636 12044.1014 6321.4900 231.7863 -122406.0894 1939.7299 764.3755 0.0000 30747.9872 -67567.2554 299.4193 -67353.5968 -67346.9664 298.9695 132.1499 155.2544 457532.6716 7.5088 4.6897 PRESSURE: 436650 -186.534 -34.121 -240.427 -217.887 122.933 63.4543 -109.697 327.427 -269.542 GPRESSURE: 436650 -111.142 -19.33 -262.829 -383.964 117.108 70.0885 -208.832 268.159 -231.191 PRESSAVG: 436650 -17.7456 -27.0496 12.5164 -281.304 -26.7584 -122.672 -16.3043 204.336 -105.112 GPRESSAVG: 436650 -11.9707 -19.7045 19.7728 -293.241 -29.4566 -115.746 -20.9031 189.651 -107.12 ENERGY: 436650 2879.4914 12024.6616 6338.1607 259.1097 -122349.3831 1730.5821 707.9557 0.0000 30939.7612 -67469.6606 301.2868 -67251.2888 -67264.5637 300.7301 -111.0478 -75.0750 457406.1222 -49.8719 -49.5159 TCL: membrane dimensions at step 185700: {16.5560191271 -15.3753201292} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 21124 21280 21766 22450 23473 23800 25804 25852 26512 27763 28159 28984 29017 30702 30945 32708 32819 34717 36720 40735 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 10350 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15249 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 19819 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34762 36588 36657 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43207 43846 43858 44842 44932 45217 45319 45634 TCL: Reassign waters to push at step: 185700 PRESSURE: 436700 340.193 128.958 -322.512 24.5765 -63.0482 -137.033 -104.772 71.6602 -11.1059 GPRESSURE: 436700 318.741 26.2235 -325.732 67.6719 -58.9086 -62.6255 13.0615 72.4719 13.1521 PRESSAVG: 436700 75.7234 -68.0986 -269.913 -203.006 -87.3983 -206.65 -5.67356 -2.52078 -50.9143 GPRESSAVG: 436700 77.2605 -72.9765 -261.492 -203.212 -85.5351 -210.071 3.45344 3.9398 -48.7069 ENERGY: 436700 2770.5602 11940.9606 6331.6559 263.0352 -122181.1139 1744.5969 730.3490 0.0000 30822.4497 -67577.5063 300.1444 -67361.0558 -67362.7085 300.3418 88.6795 90.9947 457875.1983 -20.8630 -18.9938 PRESSURE: 436750 213.619 210.122 148.402 216.89 -27.7675 290.197 -28.4605 238.194 552.248 GPRESSURE: 436750 232.4 187.871 22.1344 171.89 8.98121 234.259 95.106 249.355 581.882 PRESSAVG: 436750 47.6069 22.4891 -191.603 -50.3766 23.6511 -17.0841 -230.461 78.7959 16.9478 GPRESSAVG: 436750 49.2468 19.8961 -194.136 -45.1394 26.6139 -16.5654 -238.692 75.0651 13.0068 ENERGY: 436750 2778.0190 12045.8525 6312.7426 254.2995 -122403.8954 1910.7596 710.8852 0.0000 30850.7368 -67540.6003 300.4199 -67323.1231 -67330.7159 301.0113 246.0333 274.4213 458511.3826 29.4019 29.6225 TCL: membrane dimensions at step 185800: {16.5332198568 -15.3090151724} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14910 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16110 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20539 21124 21280 21766 22450 23473 23800 25804 25852 25921 26512 27763 28159 28984 29017 30702 30945 32708 32819 34717 36720 40735 41038 42922 43003 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 10350 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15249 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 16068 16077 16083 19000 19030 19060 19195 19234 19333 19411 19558 19678 19744 19813 19819 19834 20764 21346 22462 22579 23404 24229 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 34726 34732 34762 34780 36588 36657 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43207 43846 43858 44842 44932 45094 45319 45634 TCL: Reassign waters to push at step: 185800 PRESSURE: 436800 -13.5074 142.684 159.035 293.697 5.89572 -219.833 136.185 -593.228 434.91 GPRESSURE: 436800 46.4384 240.867 155.612 416.928 12.6602 -279.147 287.383 -639.633 458.962 PRESSAVG: 436800 -69.4258 141.126 79.2542 213.823 -93.625 8.62665 26.1161 -197.802 -19.8419 GPRESSAVG: 436800 -67.8789 147.305 80.6862 215.259 -90.0003 1.26351 27.7319 -194.654 -14.178 ENERGY: 436800 2769.1773 12073.2157 6324.7640 238.2942 -122409.4119 1971.4291 728.9824 0.0000 30810.8892 -67492.6599 300.0318 -67277.9288 -67273.9934 300.8164 142.4329 172.6868 458938.4752 -60.9642 -57.3524 PRESSURE: 436850 -90.2525 -76.7737 50.0094 -10.1634 72.9265 -142.878 112.142 -338.036 -579.221 GPRESSURE: 436850 -142.752 -145.569 166.782 65.1796 248.366 -212.883 257.538 -193.235 -620.442 PRESSAVG: 436850 40.8896 -57.2137 116.087 37.3446 64.2988 35.6172 95.0529 -349.416 -10.2679 GPRESSAVG: 436850 37.4078 -54.4229 120.028 39.6088 62.6544 29.9418 87.3704 -348.634 -7.68183 ENERGY: 436850 2819.5455 11870.6136 6330.8949 264.3314 -122524.9262 1928.3093 719.0772 0.0000 30966.4090 -67625.7454 301.5463 -67408.1148 -67413.9822 299.7841 -198.8490 -171.6096 458682.5061 31.6402 30.7934 TCL: membrane dimensions at step 185900: {16.5706604809 -15.2708761432} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16110 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 27763 28159 28984 29017 30702 30945 32708 32819 34717 36642 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 10350 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19744 19813 19819 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34780 36588 36657 36850 36856 37195 37558 37606 37852 38086 38497 38677 38833 39331 39643 39829 39946 40264 43207 43846 43858 44842 44932 45094 45319 45634 TCL: Reassign waters to push at step: 185900 PRESSURE: 436900 358.962 -51.6099 -236.988 34.0885 151.102 -11.6224 -81.3364 231.687 577.668 GPRESSURE: 436900 425.493 -69.6143 -221.425 58.803 138.11 61.0087 49.3996 192.141 591.013 PRESSAVG: 436900 -39.909 -206.079 -45.1368 -127.137 -23.7015 14.0048 106.145 82.6997 -13.6299 GPRESSAVG: 436900 -33.7203 -209.833 -38.898 -133.239 -21.3122 31.1613 120.784 69.8187 -18.7675 ENERGY: 436900 2756.0849 11927.3265 6261.8498 243.4472 -122392.6377 1916.6003 709.4809 0.0000 30930.6300 -67647.2183 301.1978 -67433.2852 -67426.7998 300.3865 362.5775 384.8719 458084.3210 -25.7468 -24.6000 PRESSURE: 436950 530.2 -294.783 -233.508 -101.634 -43.6947 4.08618 -206.831 53.591 -82.5472 GPRESSURE: 436950 564.61 -205.209 -308.958 -45.6123 -58.97 16.755 -183.317 73.7282 -22.4662 PRESSAVG: 436950 -26.0853 -243.923 -262.191 -106.245 -25.2871 127.358 -130.451 310.558 -7.49327 GPRESSAVG: 436950 -27.3027 -237.961 -266.572 -100.242 -26.9454 115.932 -134.168 311.245 -3.37494 ENERGY: 436950 2805.6938 12112.7607 6304.1595 275.6724 -122624.5555 1841.4212 753.2410 0.0000 30908.3200 -67623.2869 300.9806 -67403.1604 -67420.3544 301.0907 134.6526 161.0580 457078.2437 -19.6219 -19.2077 TCL: membrane dimensions at step 186000: {16.5379876284 -15.2399116061} TCL: Waters to push Up: 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 26512 26965 28159 28984 30702 30945 32708 32819 34717 36642 41038 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5809 9855 9906 10350 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 15825 16026 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19678 19813 19819 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 34726 34732 34762 34780 36588 36657 36850 36856 37195 37231 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43207 43846 43858 44842 44932 45094 45319 45439 45634 TCL: Reassign waters to push at step: 186000 WRITING COORDINATES TO DCD FILE AT STEP 437000 WRITING COORDINATES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 437000 -45.812 -25.8369 323.438 36.7162 -281.886 51.2728 110.583 -44.6575 162.54 GPRESSURE: 437000 -27.3541 85.4561 253.03 -98.4808 -295.704 -15.5875 156.542 -80.4127 213.87 PRESSAVG: 437000 52.9167 -270.525 78.575 -128.615 46.1113 115.503 -14.6023 121.37 9.21138 GPRESSAVG: 437000 55.1243 -274.874 75.3116 -130.761 44.9615 132.823 -9.14174 127.132 10.7878 TIMING: 437000 CPU: 5228.74, 0.0281907/step Wall: 5228.74, 0.0281907/step, 0.508998 hours remaining, 88122 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 437000 2870.1592 12167.3740 6379.9959 260.0955 -122640.2960 1925.8588 751.5759 0.0000 30741.4300 -67543.8066 299.3554 -67325.4245 -67332.9178 299.9063 -55.0527 -36.3960 457501.7871 36.0798 36.9579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 437000 PRESSURE: 437050 -35.2575 125.626 700.748 24.8649 37.9558 212.861 403.014 -224.323 -71.4853 GPRESSURE: 437050 7.22224 97.6008 598.58 -50.5226 36.7641 243.115 449.399 -356.943 -79.9841 PRESSAVG: 437050 4.1427 19.1767 348.243 -13.7963 -19.7104 190.18 78.4731 -90.2518 69.4229 GPRESSAVG: 437050 7.00126 10.9277 355.835 -6.97455 -22.6523 187.264 63.6704 -86.6171 72.6028 ENERGY: 437050 2771.2311 12149.2049 6276.9015 241.6239 -122184.0173 1589.3929 705.1593 0.0000 30875.1963 -67575.3074 300.6580 -67359.5093 -67359.1065 300.8315 -22.9290 -11.9993 457223.8971 17.9517 18.9839 TCL: membrane dimensions at step 186100: {16.5398135324 -15.2409190124} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14910 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16110 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 21124 21280 21766 22450 23452 23473 23800 25804 25852 26512 26965 27220 28159 28861 28984 29017 30702 30867 30945 32819 34717 34789 36642 40735 42922 43003 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 10350 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15249 15288 15315 15357 15387 15396 15471 15486 15513 15615 15825 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19678 19744 19813 19819 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26746 27346 28519 30876 30882 34726 34732 36588 36657 36850 36856 37195 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43207 43846 44842 44932 45094 45202 45319 45439 45634 TCL: Reassign waters to push at step: 186100 PRESSURE: 437100 -1027 229.256 719.287 -195.059 -287.565 -79.0379 630.393 -158.152 160.689 GPRESSURE: 437100 -960.642 306.602 691.734 -215.279 -270.964 -61.0858 589.142 -267.093 148.204 PRESSAVG: 437100 -20.1709 156.166 418.399 -102.902 -50.6052 232.79 213.56 -107.039 -31.9512 GPRESSAVG: 437100 -17.3169 160.791 408.326 -106.612 -49.8869 226.57 205.841 -111.026 -33.6982 ENERGY: 437100 2779.1146 12024.2312 6276.1099 243.1502 -122145.1869 1586.3824 715.9711 0.0000 30941.7500 -67578.4775 301.3061 -67362.8912 -67361.4831 301.0360 -384.6269 -361.1341 457611.3961 -34.2424 -33.6340 PRESSURE: 437150 119.024 91.2481 177.941 -193.954 -23.2744 -184.723 51.8432 -23.982 -652.761 GPRESSURE: 437150 57.3672 102.148 369.947 -245.017 48.4262 -249.056 78.6954 91.8075 -498.025 PRESSAVG: 437150 128.129 300.459 389.476 -70.2729 178.131 -419.474 259.162 -305.678 -31.4955 GPRESSAVG: 437150 122.301 309.029 387.817 -64.9427 176.165 -412.722 254.621 -308.599 -24.3906 ENERGY: 437150 2840.2944 11962.4556 6344.6074 265.6739 -122492.7479 1940.4761 748.2554 0.0000 30821.0036 -67569.9816 300.1303 -67352.0441 -67360.6885 300.3704 -185.6705 -130.7439 458459.1370 91.5880 91.3584 TCL: membrane dimensions at step 186200: {16.5746264277 -15.2771454678} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14910 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19432 19711 19822 19981 20485 20539 21124 21280 21766 22450 23473 23800 25804 25852 25921 26512 27763 28159 28861 28984 29017 30702 30867 30945 32708 32819 34717 34789 36642 36720 42922 43003 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5809 9855 9906 10350 10383 10461 10545 10590 10596 10617 10698 10821 14913 14919 14949 14955 14994 15057 15066 15102 15186 15249 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19558 19678 19717 19744 19813 19819 20764 21346 22462 22579 23404 24229 24403 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 34726 34732 34762 34780 36588 36657 36850 36856 37195 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40264 43207 43846 44842 44932 45319 45439 TCL: Reassign waters to push at step: 186200 PRESSURE: 437200 168.039 -133.204 63.9016 -109.82 246.889 -251.197 16.1814 -27.0267 -315.489 GPRESSURE: 437200 149.923 -268.349 105.968 -209.6 350.309 -188.67 -95.8253 -48.1977 -326.769 PRESSAVG: 437200 -61.4413 44.5683 101.409 -107.636 -99.9063 -15.8469 6.20573 162.891 -27.8124 GPRESSAVG: 437200 -59.5777 43.6674 104.68 -121.352 -102.708 -16.809 4.55514 168.269 -30.2917 ENERGY: 437200 2727.8321 12057.0915 6330.0007 253.8201 -121993.9472 1521.1214 742.3467 0.0000 30726.3680 -67635.3668 299.2088 -67419.9712 -67422.3492 299.3787 33.1463 57.8213 458546.0026 -63.0533 -64.1926 PRESSURE: 437250 -69.9902 -743.215 218.972 -511.131 -406.429 -173.109 213.227 -143.65 -530.239 GPRESSURE: 437250 -146.217 -750.302 310.327 -401.493 -362.969 -79.7239 266.644 -228.431 -460.11 PRESSAVG: 437250 -15.448 -230.346 -56.6391 -107.426 43.1925 101.669 -121.013 248.44 8.16712 GPRESSAVG: 437250 -21.9126 -227.646 -57.426 -105.759 45.0293 91.8909 -120.399 242.478 10.7887 ENERGY: 437250 2781.2244 11988.8551 6272.9984 252.1744 -122088.4765 1450.5176 755.1753 0.0000 30964.6073 -67622.9240 301.5287 -67407.6030 -67409.8594 299.6461 -335.5528 -323.0987 458443.7145 11.9705 11.3018 TCL: membrane dimensions at step 186300: {16.5371760936 -15.2303500332} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 20485 20539 21124 21280 21766 22450 23473 23800 25804 25852 25921 26512 28159 28984 29017 30702 30867 30945 32819 34717 34789 36642 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5323 5809 9906 9939 10350 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14949 14955 14994 15057 15066 15102 15186 15249 15288 15315 15357 15387 15396 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19813 19819 20764 21346 22462 22579 24403 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 34726 34732 34780 36588 36657 36850 36856 37195 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40264 43207 43846 44842 44932 45031 45319 45439 45634 TCL: Reassign waters to push at step: 186300 PRESSURE: 437300 -260.389 -443.339 161.717 -174.981 -383.345 313.845 153.098 34.106 260.684 GPRESSURE: 437300 -230.301 -366.486 264.667 -178.609 -211.829 422.996 129.036 168.647 127.356 PRESSAVG: 437300 27.1216 -232.326 8.27783 76.3733 -24.6427 353.877 32.9063 144.982 -112.553 GPRESSAVG: 437300 31.3256 -234.25 0.0934827 79.7872 -24.3146 362.201 42.0261 157.52 -114.936 ENERGY: 437300 2704.2894 12048.7976 6306.0479 269.6788 -122016.3926 1637.5636 732.2928 0.0000 30638.2874 -67679.4349 298.3511 -67465.9074 -67462.9892 299.2518 -127.6833 -104.9247 458712.7488 -36.6914 -35.9750 PRESSURE: 437350 258.23 131.025 85.6511 248.665 38.8924 227.365 22.5195 121.831 -300.069 GPRESSURE: 437350 343.744 12.1301 143.195 232.815 39.8035 114.87 -46.872 149.439 -316.626 PRESSAVG: 437350 23.5283 -131.511 77.0365 69.8915 -78.6874 366.946 78.0787 135.225 181.726 GPRESSAVG: 437350 17.0921 -130.925 90.1281 59.9247 -71.6785 368.612 82.1208 133.129 177.463 ENERGY: 437350 2766.4765 11947.5862 6258.3134 263.0938 -122249.0318 1807.9324 702.3039 0.0000 30825.3890 -67677.9365 300.1730 -67461.9413 -67467.7089 299.5877 -0.9823 22.3072 458002.6873 42.1890 40.9588 TCL: membrane dimensions at step 186400: {16.5488850749 -15.2378998333} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20539 21124 21280 21766 22450 23473 23800 25804 25852 26512 28159 28984 30702 30867 30945 32708 32819 34717 34789 36642 40486 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5323 5632 5809 9855 9906 10350 10371 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14949 14955 14994 15057 15066 15102 15249 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19819 19834 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34762 34780 36588 36657 36850 36856 37195 37231 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40264 43846 44842 44932 45319 45439 45634 TCL: Reassign waters to push at step: 186400 PRESSURE: 437400 88.6711 -40.9964 -79.609 10.7865 46.7987 -310.735 -111.119 -110.726 782.009 GPRESSURE: 437400 125.368 1.00574 -52.592 142.745 97.037 -249.798 -39.1745 2.87209 825.817 PRESSAVG: 437400 -51.7891 -128.468 340.07 -54.9173 80.5512 85.3597 287.287 200.404 -10.1894 GPRESSAVG: 437400 -53.4096 -122.235 338.769 -46.1788 79.5692 78.6283 289.773 203.396 -8.39839 ENERGY: 437400 2700.6000 11939.0206 6266.0093 250.2156 -122462.0445 1804.1911 736.5223 0.0000 30902.2427 -67863.2428 300.9214 -67650.0724 -67643.6812 299.2258 305.8263 349.4073 457989.9462 6.1909 5.9204 PRESSURE: 437450 -67.9614 -229.765 -142.88 -288.953 -365.685 179.231 -40.7887 124.334 275.238 GPRESSURE: 437450 29.4453 -195.593 -61.328 -228.844 -362.734 120.247 -90.7041 114.414 191.308 PRESSAVG: 437450 23.4136 -68.8156 224.225 -72.8038 31.4935 -40.2011 213.491 79.9539 9.66088 GPRESSAVG: 437450 30.4275 -69.5847 215.665 -73.6138 29.7885 -37.819 212.867 75.754 8.93024 ENERGY: 437450 2762.6994 11997.6168 6289.0465 249.5825 -122035.6599 1500.8477 695.0882 0.0000 30756.6555 -67784.1234 299.5037 -67570.4648 -67565.5214 299.4166 -52.8025 -47.3269 457823.6839 21.5227 23.0487 TCL: membrane dimensions at step 186500: {16.474516991 -15.2432199419} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 6082 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 20485 21124 21280 21766 22450 23473 23800 25804 25852 26512 27763 28159 28861 28984 30702 30867 30945 32708 32819 34717 34789 36642 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5323 5632 5809 9906 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 19813 20764 21346 22462 22579 24229 24403 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 34726 34732 34762 34780 36588 36657 36850 36856 37231 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43207 43846 44842 44932 45094 45319 45439 45634 TCL: Reassign waters to push at step: 186500 PRESSURE: 437500 10.9664 63.4454 -329.641 149.157 -14.4345 624.355 -80.4399 429.341 97.046 GPRESSURE: 437500 35.3713 -113.653 -216.255 11.1059 8.6102 625.101 -117.474 317.393 113.58 PRESSAVG: 437500 -17.5982 -52.3917 -111.981 -44.4667 37.5574 218.618 87.1608 111.844 -9.40921 GPRESSAVG: 437500 -23.0377 -54.5125 -99.686 -51.5949 43.746 225.342 87.7431 116.668 -4.10914 TIMING: 437500 CPU: 5242.77, 0.0280793/step Wall: 5242.77, 0.0280793/step, 0.503088 hours remaining, 87895 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 437500 2799.8587 12003.8945 6308.3726 271.6925 -122114.6204 1527.3871 726.2865 0.0000 30645.1082 -67832.0202 298.4175 -67614.1610 -67622.4342 299.5424 31.1926 52.5204 457742.2977 3.5167 5.5331 PRESSURE: 437550 -597.062 -393.342 58.9939 -36.9331 266.911 455.474 258.509 -149.302 -679.171 GPRESSURE: 437550 -419.896 -221.886 107.049 -36.0761 169.77 472.539 162.894 -66.2026 -705.336 PRESSAVG: 437550 -56.2844 -129.128 -173.4 103.426 -14.0477 531.387 5.85427 143.592 6.93023 GPRESSAVG: 437550 -53.1007 -124.628 -160.912 94.9207 -27.813 533.179 -4.06707 124.087 11.2265 ENERGY: 437550 2801.3013 12160.8299 6257.4800 265.3884 -121996.9888 1492.0887 710.9218 0.0000 30691.5985 -67617.3801 298.8702 -67402.6108 -67401.9829 299.6705 -336.4408 -318.4871 458193.2730 -21.1339 -23.2290 TCL: membrane dimensions at step 186600: {16.4617947018 -15.2901729529} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16110 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20539 21124 21280 21766 22450 23473 23800 25804 25852 26512 28159 28861 28984 30702 30945 32708 32819 34717 34789 36642 40735 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 10101 10122 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15288 15315 15357 15387 15396 15471 15486 15489 15513 15615 15825 16068 16077 16083 19030 19060 19195 19234 19333 19411 19558 19678 19744 19813 19834 20764 21346 22462 22579 24487 24979 25849 26110 26746 27346 27514 28519 30876 30882 34726 34732 34762 34780 36588 36657 36850 37195 37231 37558 37741 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43207 43846 44842 44932 45094 45634 TCL: Reassign waters to push at step: 186600 PRESSURE: 437600 -184.937 -159.085 -248.277 57.7977 410.983 728.631 92.9608 111.355 94.8288 GPRESSURE: 437600 -230.219 -252.781 -379.293 77.9336 464.835 620.318 102.487 126.272 119.152 PRESSAVG: 437600 42.9169 -309.758 -375.285 26.5884 48.9621 488.537 -79.0715 -173.321 8.92701 GPRESSAVG: 437600 40.9606 -320.453 -384.873 33.7016 53.2855 494.628 -87.3128 -171.096 4.22593 ENERGY: 437600 2785.3440 12089.8187 6249.6988 255.6393 -122298.1931 1819.5337 721.7323 0.0000 30931.5192 -67444.9070 301.2065 -67231.0790 -67225.4524 300.7269 106.9584 117.9226 457306.3911 33.6020 32.8240 PRESSURE: 437650 -19.017 63.0318 -273.528 -162.483 -161.974 233.57 -103.864 88.6813 110.691 GPRESSURE: 437650 -26.1388 -0.230075 -362.372 -95.9812 -69.3277 247.001 20.1583 290.858 67.209 PRESSAVG: 437650 -114.458 -101.278 -263.602 -131.34 -25.6325 383.607 -26.1679 34.009 -39.9173 GPRESSAVG: 437650 -115.958 -91.7039 -264.829 -130.152 -24.7264 382.917 -9.54691 37.9361 -38.5251 ENERGY: 437650 2780.3858 12036.8566 6358.6487 280.0562 -121867.4817 1586.8463 705.7238 0.0000 30755.3292 -67363.6350 299.4908 -67149.8836 -67142.3702 301.0195 -23.4334 -9.4192 457405.7916 -60.0026 -59.7367 TCL: membrane dimensions at step 186700: {16.4598214869 -15.3029013564} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19636 19711 19981 20485 20539 21124 21280 21766 22450 23473 23800 25804 25852 26512 28159 28984 30702 30945 32819 34717 34789 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4966 5113 5158 5323 5809 9855 9906 9939 10101 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 10896 14913 14919 14949 14955 14994 15057 15066 15102 15288 15357 15387 15396 15471 15486 15513 15522 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19819 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 34726 34732 34762 34780 36588 36657 36850 37195 37231 37558 38086 38497 38677 38833 39643 39829 39946 40090 40264 43207 44842 44932 45439 45634 TCL: Reassign waters to push at step: 186700 PRESSURE: 437700 -233.251 188.383 -86.2523 -286.082 -406.445 185.979 -106.041 238.804 -125.319 GPRESSURE: 437700 -224.145 407.218 -157.134 -219.123 -363.919 26.9355 -76.2613 243.252 -110.709 PRESSAVG: 437700 -32.8808 262.604 -130.038 -84.9964 -13.9321 92.8575 -50.9561 81.1463 19.9372 GPRESSAVG: 437700 -25.5767 261.76 -142.201 -86.3566 -20.6667 98.5301 -65.0938 79.841 21.7017 ENERGY: 437700 2779.0068 11977.4182 6316.0173 259.6246 -121966.0229 1502.1271 739.7339 0.0000 31109.0001 -67283.0950 302.9348 -67068.6538 -67063.8094 300.5104 -255.0052 -232.9243 457518.1432 -8.9585 -8.1806 PRESSURE: 437750 2.79595 289.048 -16.1195 -112.68 350.995 -125.937 152.733 -260.129 489.23 GPRESSURE: 437750 34.27 165.545 85.0821 9.98364 423.229 -231.917 52.6769 -193.715 425.671 PRESSAVG: 437750 -64.2027 287.336 -60.7504 -217.176 36.1211 -136.775 -34.0582 -176.573 -20.2312 GPRESSAVG: 437750 -66.3903 283.687 -60.1261 -217.311 40.613 -145.007 -31.1198 -182.241 -17.6192 ENERGY: 437750 2705.7284 12001.3128 6300.5792 262.9900 -122027.5717 1701.1430 720.6263 0.0000 31080.2231 -67254.9689 302.6546 -67038.7777 -67039.6963 301.7820 281.0069 294.3901 456786.6268 -16.1043 -14.4655 TCL: membrane dimensions at step 186800: {16.4477532934 -15.330206884} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 6082 9852 9858 9882 9918 9942 9987 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 21124 21280 21766 22450 23452 23473 23800 25804 25852 26512 27763 28159 28984 30702 30945 32819 34717 34789 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4585 4624 4651 4654 4681 4702 4771 4777 4966 5113 5158 5323 5632 5809 9855 9906 10350 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15288 15357 15387 15396 15471 15486 15489 15513 15522 15615 15825 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19678 19744 20764 21346 22462 22579 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 32855 34726 34732 34762 34780 36588 36657 36850 37195 37231 37558 37741 37852 38086 38497 38677 39643 39829 39946 40264 43846 44842 44932 45274 45634 TCL: Reassign waters to push at step: 186800 PRESSURE: 437800 538.197 9.56638 -117.523 101.98 53.9451 165.702 -185.24 -178.565 -377.174 GPRESSURE: 437800 579.185 -7.48548 11.1548 112.181 -9.08981 84.3053 -207.627 -41.8977 -250.457 PRESSAVG: 437800 13.3516 269.146 35.1902 84.2697 -76.6607 128.958 79.1945 -157.631 28.6066 GPRESSAVG: 437800 18.1044 269.314 30.0536 74.3249 -72.1709 135.655 83.462 -152.596 24.2974 ENERGY: 437800 2766.9433 12004.1359 6222.6177 258.9385 -122056.6934 1870.8617 724.3813 0.0000 30796.2230 -67412.5920 299.8890 -67193.2306 -67205.6650 301.2277 71.6560 106.5462 457190.1604 -11.5675 -9.9230 PRESSURE: 437850 248.923 -362.534 101.459 194.927 -212.07 176.836 -215.349 28.5745 365.369 GPRESSURE: 437850 325.083 -374.476 154.042 302.194 -154.326 101.054 -173.974 43.4159 341.135 PRESSAVG: 437850 63.0627 -238.832 92.8044 136.754 65.0921 415.993 -96.9791 106.191 -42.6082 GPRESSAVG: 437850 64.1295 -230.505 88.4548 131.754 60.0377 411.832 -97.3864 115.045 -48.5915 ENERGY: 437850 2728.0110 11969.8014 6217.8277 246.4160 -122102.5048 1750.9881 725.8379 0.0000 30937.5749 -67526.0479 301.2655 -67309.8511 -67313.0921 300.1747 134.0739 170.6305 457887.9169 28.5155 25.1919 TCL: membrane dimensions at step 186900: {16.436102021 -15.4128271974} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 6082 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10386 10413 10479 10671 10719 11181 14871 14925 14967 14979 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19636 19711 19981 20485 21124 21280 21766 23452 23800 25804 25852 25921 26512 28159 28984 30702 30945 32819 34717 34789 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 10188 10350 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15288 15357 15387 15396 15471 15486 15489 15513 15522 15615 15825 16068 16077 19030 19060 19195 19234 19333 19411 19558 19678 19744 20764 21346 22462 22579 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 32855 34726 34732 34780 36588 36657 36850 37195 37231 37558 38086 38197 38497 38677 38833 39643 39829 39946 40264 43207 43846 44842 44932 45439 45634 TCL: Reassign waters to push at step: 186900 PRESSURE: 437900 -199.145 -243.572 240.997 75.2555 -378.332 239.888 -160.407 226.759 -5.12205 GPRESSURE: 437900 -175.234 -287.212 186.46 83.1905 -380.858 291.459 -239.31 165.297 21.4986 PRESSAVG: 437900 225.057 -269.363 290.849 174.961 79.8975 111.546 -140.521 18.8098 30.2937 GPRESSAVG: 437900 215.014 -270.436 286.662 180.497 83.9638 103.517 -156.434 28.4884 27.5518 ENERGY: 437900 2778.4930 11912.4340 6327.8742 247.3079 -122128.8290 1746.4510 715.7823 0.0000 30936.7580 -67463.7286 301.2575 -67250.8764 -67241.4828 300.8050 -194.1997 -178.1977 457783.8201 111.7492 108.8432 PRESSURE: 437950 326.469 363.435 -88.2627 164.595 449.198 -95.5576 -190.548 150.754 -217.358 GPRESSURE: 437950 376.363 361.71 118.421 138.425 438.299 4.14703 -107.388 105.908 -182.607 PRESSAVG: 437950 -119.727 -102.11 211.581 -50.21 60.1201 -185.858 -37.4998 -10.3599 98.4808 GPRESSAVG: 437950 -117.285 -109.206 224.263 -54.7039 51.7727 -183.606 -23.8572 -21.3076 99.4273 ENERGY: 437950 2756.4605 12026.2249 6309.9986 260.6329 -121901.5703 1655.8343 751.5154 0.0000 30777.6977 -67363.2061 299.7086 -67147.6629 -67151.9265 300.4185 186.1033 210.6850 457501.3915 12.9580 11.3051 TCL: membrane dimensions at step 187000: {16.4225617693 -15.4671139746} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 21124 21280 21766 22450 23452 23473 23800 25804 25852 26512 27763 28159 28984 30702 30945 32708 32819 34717 34789 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 10188 10350 10383 10455 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15186 15288 15357 15387 15396 15471 15513 15522 15615 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19678 19861 20764 21346 22462 22579 23404 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 34726 34732 34780 36588 36657 36850 36856 37195 37231 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40264 43207 43846 44842 44932 45319 45439 45634 TCL: Reassign waters to push at step: 187000 PRESSURE: 438000 -93.5483 56.2008 312.769 -318.249 -643.33 -509.016 547.529 -109.707 -548.61 GPRESSURE: 438000 -30.5539 70.4555 212.321 -214.015 -626.515 -520.041 269.026 -125.128 -456.21 PRESSAVG: 438000 33.2289 300.725 165.801 -5.69395 -68.9482 -307.425 217.719 -25.5551 1.39867 GPRESSAVG: 438000 29.6214 306.086 157.801 -0.616272 -70.4747 -303.639 222.116 -31.7835 8.90092 TIMING: 438000 CPU: 5256.83, 0.0281076/step Wall: 5256.83, 0.0281076/step, 0.499691 hours remaining, 88020 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 438000 2758.4002 12075.5332 6351.4585 253.2254 -121960.5112 1544.6205 723.5471 0.0000 30815.6417 -67438.0846 300.0781 -67221.0910 -67227.1295 300.7154 -428.4960 -371.0931 459004.4807 -11.4402 -10.6508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 438000 WRITING COORDINATES TO DCD FILE AT STEP 438000 WRITING COORDINATES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 438050 45.0706 -214.672 -457.717 -117.938 97.1042 -274.623 64.7878 -23.4125 88.1073 GPRESSURE: 438050 -30.024 -276.509 -490.611 -170.132 207.013 -360.22 137.932 89.6074 96.2062 PRESSAVG: 438050 -16.2456 29.5187 -82.4266 -117.763 8.38713 -522.71 330.713 -135.594 28.2221 GPRESSAVG: 438050 -10.0231 27.3766 -84.3942 -110.785 8.46738 -534.347 328.999 -133.077 11.4204 ENERGY: 438050 2772.7751 11963.8721 6280.5876 255.7356 -122114.9969 1798.7031 758.9113 0.0000 30938.8433 -67345.5688 301.2778 -67125.7241 -67139.8631 300.5605 76.7607 91.0651 458892.9637 6.7879 3.2882 TCL: membrane dimensions at step 187100: {16.4446877808 -15.4567656412} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 6082 9852 9858 9882 9918 9942 9987 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19837 19981 20485 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 28159 28861 28984 30702 30945 32708 32819 34717 34789 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 9945 10101 10188 10350 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14919 14949 14955 14994 15057 15066 15102 15288 15357 15387 15396 15471 15489 15513 15615 15825 16068 16077 19000 19030 19060 19147 19234 19333 19411 19558 19678 19861 20764 21346 22462 22579 23404 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 32855 34726 34732 34762 34780 36588 36657 36850 37231 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40264 43207 43846 44842 44932 45031 45439 45634 TCL: Reassign waters to push at step: 187100 PRESSURE: 438100 1.4838 -152.745 -191.935 243.354 88.0419 -197.24 153.754 -177.523 -87.0429 GPRESSURE: 438100 -4.84424 -188.612 0.368636 386.22 181 -57.3458 367.856 -257.528 -46.0296 PRESSAVG: 438100 38.7946 -100.32 -283.716 195.1 -84.2549 -303.432 161.584 -106.173 -21.4379 GPRESSAVG: 438100 33.0496 -110.393 -278.345 195.357 -83.6772 -297.992 161.201 -112.035 -14.3513 ENERGY: 438100 2654.3205 11948.8513 6296.6399 253.5753 -121904.1367 1527.9319 730.6839 0.0000 30980.2420 -67511.8921 301.6810 -67296.8483 -67293.0285 299.8027 0.8276 43.3753 458799.4747 -22.2994 -21.6596 PRESSURE: 438150 -117.619 -235.395 139.31 48.9779 203.955 359.132 59.4559 -57.4159 33.1112 GPRESSURE: 438150 -187.431 -115.232 188.066 -39.8996 304.009 310.177 -74.8558 -88.2225 43.2922 PRESSAVG: 438150 138.371 -465.064 14.1811 -63.2219 28.3742 161.027 117.078 -84.7614 57.3157 GPRESSAVG: 438150 137.547 -458.015 8.01922 -60.2503 31.4148 166.773 115.67 -85.2297 52.5996 ENERGY: 438150 2778.5607 12090.2411 6320.1809 251.3841 -121888.7429 1549.8904 720.4351 0.0000 30699.6767 -67478.3740 298.9489 -67261.7915 -67266.6973 299.7018 39.8158 53.2902 457793.3991 74.6871 73.8538 TCL: membrane dimensions at step 187200: {16.4754725312 -15.4183848614} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15165 15225 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 19981 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 28159 28861 28984 30702 30945 32819 34717 34789 42922 43003 44644 45682 45787 46624 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4966 5113 5158 5809 9855 9906 9939 9945 10188 10350 10383 10455 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15288 15357 15387 15471 15489 15513 15615 15825 16068 16077 16083 19000 19030 19060 19195 19234 19333 19411 19558 19678 19744 20764 21346 22462 22579 23404 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34780 36588 36657 36850 37231 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40264 43207 43846 44842 44932 45439 45634 TCL: Reassign waters to push at step: 187200 PRESSURE: 438200 38.8073 -1.51653 344.66 -147.572 -330.816 17.0618 231.09 -112.648 83.4457 GPRESSURE: 438200 31.0069 -74.3479 250.887 -410.66 -322.251 133.468 246.83 -69.5964 113.129 PRESSAVG: 438200 -83.2446 -227.469 153.49 -183.322 -1.81032 227.432 24.9609 -60.8207 -22.6622 GPRESSAVG: 438200 -91.0613 -231.863 150.082 -199.759 -1.26118 223.198 37.0963 -51.2814 -12.7648 ENERGY: 438200 2741.5415 12025.7682 6311.1694 267.6568 -122018.9428 1588.8000 753.6656 0.0000 30815.9177 -67514.4237 300.0808 -67300.8432 -67294.3708 299.7157 -69.5208 -59.3718 458251.9215 -35.9057 -35.0291 PRESSURE: 438250 212.246 208.834 100.843 -58.2075 -368.051 200.706 103.505 114.128 349.983 GPRESSURE: 438250 210.005 314.122 169.966 55.9658 -301.761 73.5147 132.245 72.4209 413.982 PRESSAVG: 438250 -41.2698 66.2369 158.686 -150.853 -104.461 224.867 120.623 88.3052 -107.739 GPRESSAVG: 438250 -39.357 76.1726 163.871 -143.34 -99.0898 223.853 117.707 73.2322 -117.207 ENERGY: 438250 2744.1688 12049.4434 6334.1003 245.3221 -121889.2205 1517.6654 736.7250 0.0000 30813.8749 -67447.9205 300.0609 -67233.4317 -67230.0194 299.4306 64.7260 107.4087 457914.9595 -84.4899 -85.2180 TCL: membrane dimensions at step 187300: {16.5245493169 -15.4014988905} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10275 10332 10413 10479 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 19126 19132 19300 19390 19432 19711 19981 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 28159 28984 30702 30945 32819 34717 34789 42922 43003 44644 45682 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5809 9855 9906 9939 9945 10188 10350 10383 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15057 15066 15102 15288 15357 15387 15471 15486 15489 15513 15615 15825 16068 16077 16083 19030 19060 19147 19234 19333 19411 19558 19678 19744 20764 21346 22462 22579 23404 24229 24487 24979 25849 26110 26515 26527 26746 27346 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36850 37231 37558 37852 38086 38197 38497 38677 38833 39829 39946 40090 40264 43207 43846 44842 44932 45094 45319 45439 45634 TCL: Reassign waters to push at step: 187300 PRESSURE: 438300 -130.686 42.8594 160.891 -6.57518 -151.865 -71.5127 -4.54152 12.9057 -126.664 GPRESSURE: 438300 -9.23443 23.7418 247.452 89.3771 -109.306 -74.7934 -119.685 23.9874 -173.127 PRESSAVG: 438300 -16.6087 313.543 194.193 117.658 -74.049 189.556 76.7595 174.088 49.2033 GPRESSAVG: 438300 -13.0564 318.669 201.87 125.125 -86.7594 194.916 69.5834 184.509 58.6376 ENERGY: 438300 2839.4121 11995.0212 6271.7479 240.8461 -122025.4340 1596.6237 728.9693 0.0000 30896.9550 -67455.8587 300.8699 -67239.6030 -67241.0159 300.3325 -136.4048 -97.2223 456841.8346 -13.8181 -13.7261 PRESSURE: 438350 -509.52 -40.6567 -359.331 176.911 -548.42 75.2247 -143.442 298.391 303.195 GPRESSURE: 438350 -468.622 -121.001 -357.884 236.824 -408.518 169.48 -61.2671 115.943 172.176 PRESSAVG: 438350 42.2338 -20.0658 -41.0227 81.3559 -37.1044 -116.544 -25.5476 87.9606 -7.90296 GPRESSAVG: 438350 44.1983 -31.6782 -51.2855 78.5181 -35.7153 -122.073 -26.0888 87.13 -10.4945 ENERGY: 438350 2780.4479 12012.5972 6296.1428 255.1668 -121866.4491 1613.9437 720.6690 0.0000 30762.2963 -67425.1855 299.5586 -67209.3839 -67209.6627 300.6381 -251.5818 -234.9884 457362.8278 -0.9245 -0.6705 TCL: membrane dimensions at step 187400: {16.6205502194 -15.4409592813} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15165 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19432 19636 19711 19981 20485 20539 21124 21766 22450 23473 23800 25804 25852 25921 26512 28159 28984 30702 30945 32819 34717 34789 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4582 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5809 9855 9906 9945 10188 10350 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 14949 14955 14994 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 15825 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19744 20764 21346 22462 22579 23404 24229 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32855 34726 34732 34780 36588 36657 36850 37231 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43207 43846 44842 44932 45094 45319 45439 45634 TCL: Reassign waters to push at step: 187400 PRESSURE: 438400 -314.781 -326.991 -343.705 -56.6274 -125.671 -52.6632 33.4927 -63.55 -455.574 GPRESSURE: 438400 -345.602 -260.176 -266.183 -82.2628 -58.1363 -108.59 17.7697 -285.039 -417.528 PRESSAVG: 438400 68.1983 -221.608 -215.865 6.99655 -20.2889 -140.729 173.022 1.68131 -51.4132 GPRESSAVG: 438400 65.6272 -222.387 -208.717 3.37843 -12.0461 -142.872 176.992 -2.85235 -51.7736 ENERGY: 438400 2755.5476 12008.6440 6299.6246 254.2182 -121649.1218 1290.8433 739.3769 0.0000 30780.9665 -67519.9006 299.7404 -67304.1478 -67305.0119 299.4413 -298.6754 -273.7554 457895.9162 -1.1679 0.6025 PRESSURE: 438450 -2.72128 -609.541 -236.004 -227.667 -254.928 -147.421 -368.095 -319.518 408.312 GPRESSURE: 438450 55.1506 -540.651 -242.233 -133.354 -140.693 -69.5438 -213.143 -373.145 340.12 PRESSAVG: 438450 74.1915 -488.688 -108.835 -180.513 -46.3965 -100.299 -4.32287 -206.748 -86.2214 GPRESSAVG: 438450 77.6449 -480.161 -119.619 -189.413 -46.5197 -93.0776 5.01065 -217.466 -79.9838 ENERGY: 438450 2789.1439 11996.1275 6313.5650 258.3294 -122057.4371 1628.3592 707.9793 0.0000 30809.2069 -67554.7259 300.0154 -67339.8449 -67337.1372 299.5186 50.2209 84.8592 456717.9886 -19.4754 -16.2862 TCL: membrane dimensions at step 187500: {16.6296439251 -15.4396443837} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10671 10719 11181 14871 14925 14967 14979 14982 15165 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19981 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 28159 28984 30702 30945 32819 34717 34789 36642 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9945 10188 10350 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 14949 14955 14994 15057 15066 15102 15288 15357 15387 15471 15486 15489 15513 15615 15825 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19678 19744 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37231 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43207 44842 44932 45031 45217 45319 45439 45634 TCL: Reassign waters to push at step: 187500 PRESSURE: 438500 -121.041 -88.4664 283.801 16.1869 -265.005 -175.521 -28.4125 -13.342 -516.693 GPRESSURE: 438500 -100.463 -182.853 290.234 14.0917 -337.033 -152.011 -103.813 -11.8812 -427.816 PRESSAVG: 438500 27.6176 -361.757 278.649 -114.334 96.7064 -149.272 -23.0722 -181.316 -73.5722 GPRESSAVG: 438500 32.957 -367.398 285.663 -115.522 91.1842 -157.647 -27.3709 -167.693 -79.4727 TIMING: 438500 CPU: 5270.86, 0.0280696/step Wall: 5270.86, 0.0280696/step, 0.495116 hours remaining, 87867 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 438500 2792.1968 12089.7854 6281.7510 258.2697 -122038.7356 1577.1997 730.6638 0.0000 30798.8667 -67510.0025 299.9148 -67291.8053 -67304.5594 299.6772 -300.9131 -288.4373 457552.6321 16.9173 14.8895 PRESSURE: 438550 276.882 229.098 60.7149 106.338 -236.47 91.4689 26.3978 357.312 140.736 GPRESSURE: 438550 287.411 332.796 135.463 178.607 -176.252 67.0939 -6.75425 260.233 147.168 PRESSAVG: 438550 -39.5576 -50.7669 52.3164 -46.6427 -89.5856 26.2213 -143.811 283.052 41.5666 GPRESSAVG: 438550 -44.5837 -56.2772 50.7357 -44.646 -86.862 24.8793 -149.426 284.971 36.2617 ENERGY: 438550 2746.6644 11965.3999 6344.2380 267.0307 -122416.9025 1857.6837 710.3869 0.0000 31042.2975 -67483.2014 302.2852 -67266.8288 -67269.9110 300.3634 60.3824 86.1091 457333.3441 -29.1922 -31.7280 TCL: membrane dimensions at step 187600: {16.6458431692 -15.4039666952} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 4882 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 28159 28984 30702 30945 32708 32819 34717 34789 36720 40735 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9945 10188 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 14949 14955 14994 15057 15066 15102 15186 15288 15357 15387 15471 15486 15489 15615 15825 15849 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 28519 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43207 43846 44842 44932 45031 45094 45217 45319 45439 45634 TCL: Reassign waters to push at step: 187600 PRESSURE: 438600 7.97916 20.0184 -242.552 -87.7381 609.023 211.142 -21.1261 256.994 -1.23408 GPRESSURE: 438600 106.91 -8.75861 -325.159 -6.11864 610.573 185.047 -92.3212 212.928 1.69311 PRESSAVG: 438600 81.3718 134.719 -111.416 -14.5417 120.52 172.025 -59.9434 307.508 -32.7246 GPRESSAVG: 438600 85.3436 131.138 -110.738 -14.4588 111.036 174.064 -50.7647 295.604 -28.4304 ENERGY: 438600 2766.0677 11955.3814 6266.3837 253.5838 -121789.0516 1569.9861 697.1562 0.0000 30886.5682 -67393.9244 300.7688 -67179.7277 -67174.4839 300.3965 205.2559 239.7254 457600.6807 56.3889 55.9830 PRESSURE: 438650 -297.56 205.615 -517.558 271.505 144.024 -136.069 -121.567 -272.986 135.147 GPRESSURE: 438650 -250.152 151.602 -414.848 161.142 216.6 14.2733 -113.72 -321.722 124.641 PRESSAVG: 438650 -1.96438 56.6124 -315.846 20.4935 29.7362 13.7204 26.7353 -82.2703 -39.1129 GPRESSAVG: 438650 0.822039 69.3178 -315.293 14.7387 31.2496 14.3157 21.2296 -86.1492 -39.0918 ENERGY: 438650 2796.2497 12080.3995 6298.9557 271.8386 -121982.1434 1580.7945 715.3200 0.0000 30920.2435 -67318.3420 301.0967 -67100.3359 -67111.1247 300.7429 -6.1297 30.3627 457203.4638 -3.7804 -2.3401 TCL: membrane dimensions at step 187700: {16.6909195457 -15.415340318} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15165 15225 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19669 19711 19822 19981 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 27763 28159 28984 30702 30945 32819 34621 34717 34789 40735 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5809 9906 9945 10188 10350 10383 10455 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 14949 14955 14994 15066 15102 15186 15288 15357 15387 15471 15486 15489 15615 15825 15849 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19744 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37231 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43207 43846 44842 44932 45031 45217 45319 45439 45634 TCL: Reassign waters to push at step: 187700 PRESSURE: 438700 624.935 -353.489 -113.131 -31.2255 -250.352 81.4897 11.034 -90.916 385.283 GPRESSURE: 438700 642.807 -410.128 -87.3927 -81.3462 -246.978 3.69168 -80.6138 -162.944 446.592 PRESSAVG: 438700 3.16818 -196.975 -183.391 1.01632 -25.1694 -41.3375 100.883 -233.285 56.5359 GPRESSAVG: 438700 5.1546 -205.865 -188.614 1.442 -22.7021 -48.971 101.595 -226.592 52.7021 ENERGY: 438700 2811.3651 12067.3614 6250.4382 261.7329 -121976.4338 1760.3580 715.6174 0.0000 30798.4257 -67311.1351 299.9105 -67093.6485 -67098.7673 301.8892 253.2889 280.8070 456783.8931 11.5116 11.7182 PRESSURE: 438750 -7.73627 -421.039 126.862 -115.623 455.814 -457.378 112.775 -437.626 188.017 GPRESSURE: 438750 15.5945 -290.585 195.41 -147.573 443.42 -414.83 80.1996 -478.363 262.821 PRESSAVG: 438750 36.082 -320.46 77.195 22.1454 5.167 -199.767 75.5113 -322.783 -53.5373 GPRESSAVG: 438750 29.755 -319.37 81.6069 23.9934 5.04327 -204.6 73.6607 -318.324 -51.2629 ENERGY: 438750 2807.6954 12017.0580 6274.1954 249.9891 -121832.8005 1616.7807 725.7436 0.0000 30723.0643 -67418.2740 299.1766 -67204.9067 -67193.3433 300.3537 212.0316 240.6118 456626.3055 -4.0961 -5.4882 TCL: membrane dimensions at step 187800: {16.685414808 -15.3347871335} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15165 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 27235 28159 28291 28984 30702 30945 32819 34621 34717 34789 41038 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5809 9906 10188 10350 10383 10455 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15186 15288 15357 15387 15471 15486 15513 15615 15849 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19744 20764 21346 22264 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43207 43846 44842 44932 45031 45319 45439 45634 TCL: Reassign waters to push at step: 187800 PRESSURE: 438800 289.115 -238.867 259.135 -155.61 -13.0045 -108.633 177.375 232.961 209.29 GPRESSURE: 438800 271.597 -221.669 387.114 -380.99 121.488 -38.7743 132.472 119.366 149.999 PRESSAVG: 438800 17.903 -94.4883 32.3972 72.2985 -7.13783 -192.714 11.7298 59.7806 21.6083 GPRESSAVG: 438800 18.0193 -87.0638 31.9096 83.4724 -10.2873 -176.739 8.46272 50.6764 23.5485 ENERGY: 438800 2804.4331 12072.1987 6276.0282 259.9889 -122266.8234 1856.6893 727.8612 0.0000 30806.0373 -67463.5866 299.9846 -67247.1437 -67249.1673 300.1958 161.8002 181.0281 456560.5573 10.7911 10.4268 PRESSURE: 438850 -5.40267 152.113 -128.757 -146.176 113.3 -107.964 -434.153 178.164 -83.7554 GPRESSURE: 438850 -85.1023 -25.9066 -166.843 -175.558 192.818 -127.5 -448.009 205.632 32.3438 PRESSAVG: 438850 -12.6857 -62.003 93.4455 -195.113 -70.4978 -165.484 -127.104 252.403 -11.0039 GPRESSAVG: 438850 -10.4093 -74.6519 88.685 -210.633 -68.2726 -173.803 -126.019 244.321 -14.5372 ENERGY: 438850 2725.8295 12042.2793 6273.6047 247.2500 -122132.4053 1804.7916 711.1185 0.0000 30730.0183 -67597.5134 299.2443 -67383.8370 -67374.4287 300.3427 8.0473 46.6863 456796.7124 -31.3958 -31.0731 TCL: membrane dimensions at step 187900: {16.6886526975 -15.3611034874} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15225 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19432 19711 19822 19981 20485 21124 21280 21766 23452 23473 23800 25804 25852 25921 26512 27235 27916 28159 28984 30702 30945 32819 34621 34717 34789 40735 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9906 10101 10188 10350 10383 10455 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14955 14994 15066 15102 15288 15357 15387 15471 15486 15513 15849 16026 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19744 20764 21346 22264 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36850 37231 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43207 44842 44932 45031 45217 45319 45439 45634 TCL: Reassign waters to push at step: 187900 PRESSURE: 438900 -297.072 103.491 106.209 -76.0434 390.063 -201.688 -82.8972 -167.176 192.711 GPRESSURE: 438900 -146.121 221.774 1.82767 69.4889 335.86 -110.973 -228.469 -58.5816 206.503 PRESSAVG: 438900 28.2152 102.83 250.422 -130.894 -29.7404 -93.7171 -90.3503 14.4375 -93.6919 GPRESSAVG: 438900 27.3644 113.436 260.203 -126.6 -26.0361 -79.2588 -88.7454 24.4029 -89.1797 ENERGY: 438900 2617.8740 11996.0105 6279.0289 254.1943 -122223.6784 1832.5610 712.0654 0.0000 30923.9518 -67607.9925 301.1328 -67393.3446 -67391.6786 299.7738 95.2339 132.0809 456961.5790 -31.7390 -29.2838 PRESSURE: 438950 1.93822 -9.23737 -296.199 -72.4159 -9.87769 -50.4334 -58.9833 -84.2787 279.798 GPRESSURE: 438950 -3.40029 -94.4561 -306.903 -41.2613 58.7258 43.8315 5.80226 -356.083 305.825 PRESSAVG: 438950 -6.90071 102.742 -113.177 -71.6322 -13.8842 -76.7125 -56.2977 -72.4632 90.3109 GPRESSAVG: 438950 -3.82477 91.5471 -128.807 -61.7279 -16.2969 -91.2518 -50.6054 -69.8973 91.1382 ENERGY: 438950 2817.7072 12019.2214 6277.6943 248.9700 -122103.9040 1930.5088 756.8503 0.0000 30410.1509 -67642.8011 296.1295 -67429.9433 -67420.9006 299.3300 90.6194 120.3834 457615.5936 23.1753 23.6722 TCL: membrane dimensions at step 188000: {16.7371156495 -15.3444280366} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 4882 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19432 19711 19981 20485 21124 21280 21766 22450 23452 23626 23800 25804 25852 25921 26512 27235 27916 28159 28291 28861 28984 30702 30945 32708 32819 34621 34717 34789 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 10101 10188 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14955 14994 15066 15288 15357 15387 15471 15486 15513 15825 15849 16026 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19558 19678 19744 19834 20764 21346 22462 22579 24229 24487 24979 25393 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32855 34726 34732 34780 36588 36657 36850 36856 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43846 44842 44932 45217 45319 45634 TCL: Reassign waters to push at step: 188000 WRITING COORDINATES TO DCD FILE AT STEP 439000 WRITING COORDINATES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 439000 9.1972 -280.67 -470.72 -111.838 3.53034 84.9466 -67.5696 -126.258 -145.407 GPRESSURE: 439000 16.6634 -257.632 -467.973 -170.177 11.9605 108.869 -167.797 -250.516 -62.5967 PRESSAVG: 439000 -48.8398 -223.121 -186.956 -114.187 65.8379 -14.0612 174.965 -154.711 10.3615 GPRESSAVG: 439000 -44.7983 -209.692 -171.682 -119.211 61.7263 -10.7782 176.047 -155.616 2.47889 TIMING: 439000 CPU: 5284.83, 0.0279428/step Wall: 5284.83, 0.0279428/step, 0.488999 hours remaining, 88122 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 439000 2807.3656 11982.8628 6228.2479 251.2415 -121742.8219 1375.4951 714.8877 0.0000 30648.7202 -67734.0010 298.4526 -67513.8592 -67532.2453 298.2420 -44.2265 -11.3243 457558.0124 9.1199 6.4689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 439000 PRESSURE: 439050 599.194 -284.462 -211.675 -306.091 -311.079 302.736 -79.9495 -2.70312 -223.702 GPRESSURE: 439050 557.595 -220.919 -182.601 -284.965 -108.254 333.234 65.111 29.3205 -303.487 PRESSAVG: 439050 52.7679 -206.751 -142.002 -129.59 -25.5373 169.581 92.679 -142.807 43.3244 GPRESSAVG: 439050 48.7773 -217.064 -134.782 -124.146 -20.3384 167.636 88.3552 -147.469 36.3626 ENERGY: 439050 2742.6291 11990.2003 6313.7754 238.4291 -122402.8670 1900.5795 737.4550 0.0000 30680.4376 -67799.3611 298.7615 -67587.0644 -67575.4255 299.4819 21.4710 48.6178 457539.4362 23.5183 21.6005 TCL: membrane dimensions at step 188100: {16.7337641257 -15.3574524784} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 4882 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 27916 28159 28861 28984 30702 30834 30945 32819 34621 34717 34789 40735 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5323 5809 9906 10188 10350 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14913 14919 14949 14955 14994 15066 15102 15288 15315 15357 15387 15471 15486 15489 15513 15615 15849 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36850 37231 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 44842 44932 45031 45319 45634 TCL: Reassign waters to push at step: 188100 PRESSURE: 439100 182.421 -64.0257 305.004 -336.08 131.132 206.765 181.645 237.535 -239.803 GPRESSURE: 439100 110.211 -132.863 184.076 -284.418 157.292 183.926 115.197 194.597 -135.307 PRESSAVG: 439100 -25.072 8.93213 28.0254 -156.07 19.6111 285.174 -1.84436 133.054 -68.533 GPRESSAVG: 439100 -26.114 15.9742 21.8724 -166.628 22.3405 285.872 -4.38024 132.066 -67.4381 ENERGY: 439100 2700.8501 11983.3193 6302.3329 255.0401 -122491.8863 1813.4980 734.9274 0.0000 30885.5427 -67816.3759 300.7588 -67605.9675 -67588.5927 299.2702 24.5830 44.0655 457802.3178 -24.6646 -23.7372 PRESSURE: 439150 -289.889 145.653 159.526 74.4347 145.448 -237.056 96.5764 57.3319 530.539 GPRESSURE: 439150 -155.65 50.6738 175.432 37.8022 162.196 -334.823 51.1955 32.4202 488.681 PRESSAVG: 439150 30.4583 78.6558 146.219 -104.598 23.8019 98.5157 44.1125 268.935 14.1141 GPRESSAVG: 439150 30.5119 79.8291 147.272 -101.745 20.4843 101.752 53.6602 267.091 12.8132 ENERGY: 439150 2747.5744 11934.5843 6343.7263 233.8186 -122208.7550 1658.8667 719.5022 0.0000 30740.9595 -67829.7230 299.3509 -67611.8736 -67622.5733 300.1099 128.6995 165.0760 457712.6201 22.7914 21.2698 TCL: membrane dimensions at step 188200: {16.7275247692 -15.3898944173} TCL: Waters to push Up: 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 27235 27916 28159 28984 30702 30867 30945 32819 34621 34717 34789 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4771 4948 4966 5113 5158 5323 5809 9906 10188 10350 10383 10455 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 10896 14949 14955 14994 15066 15249 15288 15357 15387 15471 15486 15489 15513 15615 15825 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19819 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 32807 32855 34726 34732 34780 36588 36657 36850 37231 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 44842 44932 45031 45319 45439 45634 TCL: Reassign waters to push at step: 188200 PRESSURE: 439200 185.834 410.748 -100.023 619.433 208.693 -215.365 89.7564 3.20867 270.363 GPRESSURE: 439200 238.358 418.81 -129.263 416.183 163.978 -269.023 76.8179 43.9229 312.34 PRESSAVG: 439200 -50.1047 140.044 -77.2809 235.168 124.004 -181.831 5.5176 115.533 34.2389 GPRESSAVG: 439200 -50.2583 145.255 -73.7311 233.823 126.088 -176.639 -1.71553 121.293 36.1334 ENERGY: 439200 2708.4276 12071.3877 6303.8482 243.2610 -122634.0523 1981.2830 722.2037 0.0000 30780.4544 -67823.1865 299.7355 -67605.7579 -67612.3103 298.5987 221.6300 238.2255 457281.9682 36.0459 37.3211 PRESSURE: 439250 161.002 -126.832 -220.621 82.1136 407.576 -41.7973 8.61027 -209.646 325.596 GPRESSURE: 439250 36.4103 -241.516 -300.364 13.3194 556.985 -123.431 154.937 -175.198 355.621 PRESSAVG: 439250 -23.4234 -14.1237 7.65774 197.125 -27.9213 -20.8957 272.512 -19.8895 166.078 GPRESSAVG: 439250 -20.8916 -35.5384 11.5525 211.488 -23.8685 -22.5393 260.603 -21.1821 167.022 ENERGY: 439250 2720.6824 11896.0886 6330.7216 262.9425 -122324.6860 1836.0267 737.8017 0.0000 30780.6951 -67759.7275 299.7378 -67547.8351 -67532.7482 299.4439 298.0578 316.3385 457259.6794 38.2443 40.7540 TCL: membrane dimensions at step 188300: {16.7507621622 -15.4261473319} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 20485 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 27235 27916 28159 28984 30702 30945 32819 34621 34717 34789 36642 40735 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9906 10122 10188 10350 10383 10455 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 10896 11214 14913 14919 14949 14955 14994 15066 15249 15288 15357 15387 15471 15486 15489 15513 15615 15825 15849 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19819 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36850 36856 37231 37558 37741 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 44842 44932 45319 45439 45634 TCL: Reassign waters to push at step: 188300 PRESSURE: 439300 2.52018 -659.375 -500.107 -477.837 -362.399 158.873 -403.178 248.326 161.338 GPRESSURE: 439300 -174.16 -643.527 -456.503 -421.758 -263.057 28.8662 -199.444 211.446 305.642 PRESSAVG: 439300 102.883 -201.908 -48.3243 3.67744 101.921 -77.2895 118.677 -163.412 -14.2609 GPRESSAVG: 439300 93.2607 -190.812 -55.1377 -12.5376 109.682 -87.3618 138.635 -155.459 -12.8717 ENERGY: 439300 2791.1282 12001.8668 6318.5916 253.1638 -122223.8492 1658.1886 729.7688 0.0000 30806.7650 -67664.3764 299.9917 -67448.8842 -67447.0135 299.2170 -66.1802 -43.8582 456790.2344 63.5144 63.3568 PRESSURE: 439350 -285.114 -80.1174 -59.2339 -131.154 -24.0167 -201.522 -63.3412 103.077 14.5909 GPRESSURE: 439350 -184.358 -83.5685 -149.39 -79.2771 -94.6319 -298.964 -158.473 177.432 61.33 PRESSAVG: 439350 -58.2465 -163.758 -29.0094 -78.6952 -35.0661 -270.562 10.0087 -82.4979 10.7661 GPRESSAVG: 439350 -51.9476 -166.07 -19.7675 -68.7184 -42.2966 -263.758 -2.50406 -81.6137 8.87414 ENERGY: 439350 2742.0339 11993.3614 6329.0362 245.2837 -122073.5900 1608.1313 737.6181 0.0000 30711.9653 -67706.1601 299.0685 -67489.5063 -67487.4189 299.4816 -98.1799 -72.5534 456860.6389 -27.5155 -28.4567 LDB: TIME 5304.96 LOAD: AVG 2.61339 MAX 2.7132 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693283 LDB: TIME 5304.96 LOAD: AVG 2.61339 MAX 2.66458 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.693283 TCL: membrane dimensions at step 188400: {16.7484323729 -15.3889575545} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 20485 20818 21124 21280 21766 22450 23452 23473 23626 23800 25804 25852 25921 26512 27235 27916 28159 28984 30702 30945 32819 34621 34717 34789 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4948 4966 5113 5158 5323 5809 9906 10188 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 11214 14919 14949 14955 15066 15288 15357 15387 15471 15486 15489 15513 15615 15825 15849 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 32807 32855 34726 34732 34762 34780 36588 36657 36850 37231 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 44842 44932 45031 45319 45439 45634 TCL: Reassign waters to push at step: 188400 PRESSURE: 439400 -2.25635 -200.538 -112.35 -432.67 -397.634 -16.7635 -194.804 44.6838 -68.234 GPRESSURE: 439400 -49.9529 -261.02 -184.987 -412.329 -268.152 71.0452 -173.575 -114.948 -45.0292 PRESSAVG: 439400 100.153 91.4056 -117.103 -94.761 -64.0044 -137.059 -148.855 56.6038 16.9142 GPRESSAVG: 439400 99.7996 95.663 -120.037 -109.314 -64.656 -131.457 -150.237 44.3474 19.2902 ENERGY: 439400 2782.0967 11988.2672 6312.5884 240.3236 -122286.4321 1685.1541 733.6423 0.0000 30755.9747 -67788.3850 299.4971 -67576.4255 -67563.9744 299.3185 -156.0414 -121.0447 456520.1924 17.6876 18.1446 PRESSURE: 439450 -24.2162 -155.632 -264.918 -125.293 -155.721 -289.785 -81.2821 -129.907 58.5471 GPRESSURE: 439450 63.0227 -208.531 -275.03 -223.233 -114.971 -268.111 -15.4311 -88.0976 25.2726 PRESSAVG: 439450 53.5528 -68.0955 -11.2205 -178.037 90.0446 -113.166 15.5233 25.2238 4.84886 GPRESSAVG: 439450 58.0665 -72.1664 -7.52036 -181.098 100.461 -116.119 20.0669 34.3863 -4.97797 ENERGY: 439450 2687.4101 11985.4561 6281.8256 258.9122 -122132.3307 1682.4650 738.3093 0.0000 30778.3592 -67719.5932 299.7151 -67504.2712 -67507.9252 299.3766 -40.4634 -8.8919 456926.4794 49.4821 51.1832 TCL: membrane dimensions at step 188500: {16.6981300562 -15.3871358032} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 20818 21124 21280 21766 22450 23452 23626 23800 25804 25852 25921 26512 27235 27916 28159 28984 30702 30945 32819 34621 34717 34789 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4582 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 10188 10350 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 11214 14919 14949 14955 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 15849 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 19834 19861 20764 21346 22462 22579 23392 24229 24487 24979 25849 26110 26527 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 44842 44932 45031 45094 45217 45319 45439 45634 TCL: Reassign waters to push at step: 188500 PRESSURE: 439500 -82.9092 -114.218 -197.723 27.8904 -325.092 -167.982 194.315 154.241 -316.427 GPRESSURE: 439500 -96.2269 -102.886 -220.605 74.9709 -446.392 -193.353 79.0144 -0.916758 -126.48 PRESSAVG: 439500 -14.5536 -20.1069 -288.331 105.616 -88.7253 -221.078 12.6052 -14.2936 -30.0927 GPRESSAVG: 439500 -7.00294 -27.5611 -284.884 116.162 -103.238 -227.922 -6.74155 -15.515 -28.6849 TIMING: 439500 CPU: 5298.87, 0.0280691/step Wall: 5298.87, 0.0280691/step, 0.48731 hours remaining, 87935 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 439500 2798.2702 12077.1549 6311.4874 249.3232 -122095.3328 1548.4723 726.3001 0.0000 30654.7613 -67729.5634 298.5115 -67512.8457 -67519.2209 298.5111 -241.4760 -223.0328 456443.0364 -44.4572 -46.3087 PRESSURE: 439550 197.778 -134.112 -40.5813 -38.0725 -229.118 64.2255 122.586 87.1044 687.672 GPRESSURE: 439550 197.981 -68.8908 -118.833 49.6716 -24.9673 21.0059 308.202 -11.788 556.358 PRESSAVG: 439550 68.6601 -55.1321 -214.742 44.2811 -166.927 -52.1682 74.1844 154.943 -44.122 GPRESSAVG: 439550 61.6689 -37.214 -228.449 40.4105 -157.913 -44.4706 94.2593 147.61 -46.9971 ENERGY: 439550 2792.8976 12136.4915 6355.5129 263.0009 -122261.6600 1569.2072 729.4456 0.0000 30705.7028 -67709.4015 299.0075 -67487.9886 -67514.2616 299.4103 218.7773 243.1240 455752.6690 -47.4630 -47.7470 TCL: membrane dimensions at step 188600: {16.6464036063 -15.3603344124} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 4882 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 20539 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 27235 27916 28159 28984 30702 30867 30945 32819 34621 34717 34789 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9945 10350 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14919 14949 14955 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19819 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43846 44842 44932 45031 45319 45439 45634 TCL: Reassign waters to push at step: 188600 PRESSURE: 439600 131.386 54.9101 663.749 93.8673 -312.904 261.237 414.325 -111.726 -131.206 GPRESSURE: 439600 231.891 10.7824 740.618 79.612 -377.148 272.58 454.893 -172.674 -64.1936 PRESSAVG: 439600 -36.6166 -154.767 125.581 -76.2309 30.9151 165.898 98.3496 -21.3705 -14.2267 GPRESSAVG: 439600 -33.6747 -161.928 128.278 -79.3419 32.9936 165.374 91.5661 -21.6675 -17.8943 ENERGY: 439600 2769.4983 11954.8356 6357.8860 251.7357 -122293.5971 1596.0944 731.1466 0.0000 30896.7145 -67735.6860 300.8676 -67521.1078 -67521.6912 299.9237 -104.2413 -69.8170 456394.8421 -6.6427 -6.1918 PRESSURE: 439650 -1.84796 -58.2495 305.914 72.7243 -187.774 -2.18519 -103.265 -362.499 -500.167 GPRESSURE: 439650 -15.5008 9.94235 261.465 46.1407 -87.4809 -0.0858203 -127.539 -415.193 -482.392 PRESSAVG: 439650 74.755 35.9636 429.622 122.485 67.2442 281.297 61.9675 -129.602 -30.3472 GPRESSAVG: 439650 72.9368 31.3712 437.004 124.12 53.5403 281.038 67.4049 -125.25 -17.4695 ENERGY: 439650 2793.5950 12011.1276 6300.7002 247.2191 -122395.9467 1787.2973 736.8114 0.0000 30705.4997 -67813.6964 299.0056 -67601.2109 -67592.4823 299.6740 -229.9298 -195.1246 456155.3056 37.2173 36.3359 TCL: membrane dimensions at step 188700: {16.6570636821 -15.3346440806} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 20818 20911 21124 21280 21766 22450 23452 23800 25804 25852 25921 26512 27916 28159 28984 30702 30867 30945 32819 34621 34717 34789 36642 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4948 4966 5113 5158 5323 5809 9855 9906 9939 9945 10122 10350 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 14919 14949 14955 15057 15066 15288 15315 15357 15387 15471 15486 15489 15513 15615 15849 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19819 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 44842 44932 45031 45319 45439 45634 TCL: Reassign waters to push at step: 188700 PRESSURE: 439700 -22.0847 -194.988 324.146 -165.114 -503.911 -114.356 173.57 -32.9233 -318.305 GPRESSURE: 439700 49.2186 -144.909 299.985 -20.8078 -448.879 -138.595 239.231 60.9895 -354.654 PRESSAVG: 439700 13.9745 28.7384 228.457 124.277 6.11898 -18.0118 -59.3437 -190.557 -5.06952 GPRESSAVG: 439700 4.94679 36.3752 218.988 118.777 17.3526 -20.6889 -51.5959 -186 -3.17894 ENERGY: 439700 2752.5572 11976.2566 6303.7399 248.1189 -122386.8604 1702.3960 737.0357 0.0000 30777.9055 -67888.8505 299.7106 -67672.5553 -67679.4069 299.1359 -281.4334 -251.4380 456585.5421 5.0080 6.3735 PRESSURE: 439750 -566.445 -68.2225 166.339 -76.0058 220.551 -110.078 417.127 152.609 -494.331 GPRESSURE: 439750 -511.749 -19.0152 155.36 -67.6297 195.041 -122.51 428.767 132.265 -466.186 PRESSAVG: 439750 21.9108 -9.13789 110.094 -20.2899 5.70912 -302.471 205.13 -57.496 41.2113 GPRESSAVG: 439750 26.534 -17.9475 110.928 -16.2247 -2.95552 -301.706 196.696 -55.9511 43.3787 ENERGY: 439750 2730.4052 12079.8378 6297.0390 236.4264 -122215.6267 1683.2358 718.0003 0.0000 30684.6947 -67785.9876 298.8030 -67571.7663 -67570.1598 298.5913 -280.0753 -260.9650 456972.2413 22.9437 22.3191 TCL: membrane dimensions at step 188800: {16.6226361221 -15.3159970697} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19432 19711 19837 20485 20911 21124 21280 21766 23452 23473 23800 25804 25852 25921 26512 27916 28159 28984 30702 30867 30945 32819 34621 34717 34789 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4948 4966 5113 5158 5323 5809 9906 9939 9945 10350 10371 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14919 14949 14955 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19834 20764 21346 22264 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 44842 44932 45031 45319 45439 45634 TCL: Reassign waters to push at step: 188800 PRESSURE: 439800 -145.087 -183.235 83.4729 -67.4764 447.127 -220.747 391.103 -171.615 -258.56 GPRESSURE: 439800 -126.177 -170.649 -19.6261 61.0578 455.532 -271.034 279.618 -278.777 -232.343 PRESSAVG: 439800 3.20292 -117.547 -201.651 -99.8288 27.0406 -101.859 91.8917 39.7205 -70.3027 GPRESSAVG: 439800 14.0919 -115.468 -203.196 -95.3324 22.0217 -99.7096 96.4837 30.955 -80.3594 ENERGY: 439800 2792.6503 12064.7587 6291.1350 241.2047 -122030.4463 1647.7053 742.4178 0.0000 30510.6963 -67739.8781 297.1086 -67525.9549 -67524.4701 298.9311 14.4933 32.3371 456848.2355 -13.3530 -14.7486 PRESSURE: 439850 365.502 28.4837 -126.642 204.552 -293.843 67.9911 -57.6723 104.494 -139.961 GPRESSURE: 439850 249.646 -79.0212 -32.6234 242.966 -193.104 -11.4061 114.846 191.219 -85.2348 PRESSAVG: 439850 -19.5828 -101.577 -26.0015 75.8621 -8.39487 -51.0954 122.044 15.6461 -46.3668 GPRESSAVG: 439850 -30.2096 -101.583 -21.9183 72.3498 2.8181 -57.339 129.528 17.6876 -50.3238 ENERGY: 439850 2821.1025 12058.6842 6304.4096 247.9788 -122021.1223 1456.5105 747.0180 0.0000 30737.8567 -67647.5620 299.3206 -67432.1960 -67435.7299 299.0248 -22.7674 -9.5643 456376.3510 -24.7815 -25.9051 TCL: membrane dimensions at step 188900: {16.6190987851 -15.3316690141} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19300 19390 19711 19837 20485 21124 21280 21766 22450 23800 25804 25852 25921 26512 27235 27916 28159 28984 30702 30945 32819 34621 34717 34789 40735 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9906 9939 10122 10350 10371 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 14919 14949 14994 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19357 19411 19558 19678 20764 21346 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36850 36856 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 44932 45031 45634 TCL: Reassign waters to push at step: 188900 PRESSURE: 439900 -448.747 126.822 124.876 228.626 -105.856 205.089 36.6994 17.2454 -418.035 GPRESSURE: 439900 -354.364 220.844 50.7587 249.003 -249.642 307.3 -150.091 -28.0236 -270.499 PRESSAVG: 439900 45.7327 100.288 122.843 282.263 71.0146 76.2426 65.8578 29.4242 -44.532 GPRESSAVG: 439900 47.7928 94.1993 126.106 285.044 64.3516 86.9511 54.6733 42.0567 -43.0658 ENERGY: 439900 2784.2761 11999.6994 6317.0102 268.4557 -122041.1254 1518.0220 721.4096 0.0000 30692.6172 -67739.6352 298.8801 -67521.7728 -67528.5742 299.5444 -324.2125 -291.5015 456958.7520 24.0718 23.0262 PRESSURE: 439950 102.584 198.497 -377.089 48.9768 -542.179 608.227 -425.252 321.143 99.8904 GPRESSURE: 439950 10.3985 193.915 -440.504 94.3886 -433.801 544.974 -282.642 213.012 115.762 PRESSAVG: 439950 -13.8101 170.48 -148.253 175.071 16.2962 323.249 -179.354 57.6736 40.9354 GPRESSAVG: 439950 -13.0475 183.368 -149.559 175.837 6.57657 316.875 -165.662 59.5241 44.9452 ENERGY: 439950 2804.6579 12122.5124 6287.1471 242.1370 -122378.1638 1723.8757 716.1250 0.0000 30630.5463 -67851.1622 298.2757 -67635.2716 -67633.8664 299.5028 -113.2348 -102.5469 456079.0570 14.4738 12.8247 TCL: membrane dimensions at step 189000: {16.6329513863 -15.3347198362} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19837 19981 20485 20539 21124 21280 21766 22450 23800 25804 25921 26512 27235 27916 28159 28984 30702 30867 30945 32819 34621 34717 34789 36642 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4582 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 9945 10350 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 14949 15057 15066 15288 15357 15387 15471 15489 15615 15849 16026 16068 16077 16083 19000 19030 19060 19195 19234 19333 19411 19558 19678 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 44932 45031 45439 45634 TCL: Reassign waters to push at step: 189000 WRITING COORDINATES TO DCD FILE AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES PRESSURE: 440000 242.014 224.029 401.1 24.0436 238.72 146.525 227.628 -86.584 479.747 GPRESSURE: 440000 294.798 437.155 456.306 -127.075 293.779 188.717 331.669 -120.599 479.18 PRESSAVG: 440000 111.516 173.814 33.87 -13.7788 -25.749 133.927 -58.7673 -157.155 -9.11455 GPRESSAVG: 440000 115.958 172.846 38.9869 -13.7798 -17.7691 136.543 -67.8972 -156.934 -9.84716 TIMING: 440000 CPU: 5312.9, 0.0280537/step Wall: 5312.9, 0.0280537/step, 0.483147 hours remaining, 88205 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440000 2760.2927 12026.3142 6323.3144 248.0627 -122418.8546 1814.1898 726.4402 0.0000 30760.5506 -67759.6899 299.5416 -67544.3680 -67542.5563 299.2509 320.1605 355.9187 455492.8714 25.5507 29.4474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 440050 32.0374 235.836 -193.854 61.145 155.002 -243.379 219.277 -156.999 350.783 GPRESSURE: 440050 146.715 290.28 -128.01 7.04321 220.693 -292.952 64.8522 -123.475 312.86 PRESSAVG: 440050 -57.6845 140.877 95.0788 -41.6807 82.2762 21.1752 219.947 -100.415 -4.31945 GPRESSAVG: 440050 -52.6344 145.777 98.1634 -44.389 75.9053 21.9378 212.825 -99.7297 -6.09166 ENERGY: 440050 2723.0863 12026.6586 6307.1614 250.4491 -122344.4274 1846.0492 717.7160 0.0000 30604.0760 -67869.2308 298.0179 -67651.0934 -67657.4002 299.3455 179.2739 226.7562 455537.7668 6.7574 5.7264 TCL: membrane dimensions at step 189100: {16.5577610495 -15.3574622437} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20539 21124 21766 23473 23800 25804 25921 26512 27235 27916 28159 28984 30702 30867 30945 32819 34717 34789 40735 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14919 14949 14955 15066 15102 15288 15357 15387 15471 15486 15489 15513 15615 15849 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19819 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 36856 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 44842 44932 45031 45439 45634 TCL: Reassign waters to push at step: 189100 PRESSURE: 440100 -280.478 90.7995 -59.9348 29.8226 239.332 -50.8473 212.429 135.715 -213.795 GPRESSURE: 440100 -257.287 3.67218 41.9295 -107.338 204.061 -187.867 181.861 200.906 -138.345 PRESSAVG: 440100 3.52313 141.646 -135.915 11.5334 -92.1616 -182.366 251.981 7.82461 3.16847 GPRESSAVG: 440100 0.952117 133.99 -132.759 16.5748 -88.0512 -184.075 247.29 8.72751 6.08703 ENERGY: 440100 2779.6115 12101.7775 6301.3992 261.4997 -122400.2800 1638.8834 718.6999 0.0000 30819.7362 -67778.6726 300.1180 -67563.2973 -67561.8236 299.3319 -84.9803 -63.8571 456476.3844 -28.4900 -27.0040 PRESSURE: 440150 -543.811 -177.711 -222.275 50.0882 -125.8 431.503 -189.932 242.917 284.095 GPRESSURE: 440150 -481.387 -217.136 -231.153 -42.6601 -39.2558 441.947 -143.147 172.328 223.854 PRESSAVG: 440150 8.41327 -86.1619 -206.515 -17.2455 97.2571 117.583 -16.4432 169.843 -8.18537 GPRESSAVG: 440150 5.16337 -94.0274 -209.61 -13.1018 95.6694 116.094 -1.28661 161.194 -3.78601 ENERGY: 440150 2804.3604 12096.0873 6345.0102 236.7715 -122397.6078 1559.1752 758.8447 0.0000 30680.0022 -67917.3562 298.7573 -67697.5062 -67709.7735 299.2380 -128.5054 -98.9296 456429.6245 32.4950 32.3489 TCL: membrane dimensions at step 189200: {16.4925615171 -15.275178646} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19837 19981 20485 20539 21124 21766 23473 23800 25804 25921 26512 27235 28159 28984 30702 30867 30945 32819 34621 34717 34789 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 9939 9945 10122 10350 10383 10455 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 14919 14949 14955 15057 15066 15288 15357 15387 15471 15486 15489 15615 15849 16026 16068 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19819 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 36856 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43846 44842 44932 45031 45439 45634 TCL: Reassign waters to push at step: 189200 PRESSURE: 440200 -214.204 -324.677 247.824 -199.873 238.55 688.055 4.17708 422.213 379.709 GPRESSURE: 440200 -79.387 -195.883 61.4553 -129.856 231.487 651.675 -147.725 583.59 320.913 PRESSAVG: 440200 13.0767 -142.788 -61.3605 49.0835 26.6177 463.433 -190.927 193.811 110.651 GPRESSAVG: 440200 7.87729 -139.332 -64.2458 58.3106 29.7537 462.81 -187.029 200.251 110.045 ENERGY: 440200 2733.1109 11934.4935 6246.5631 259.7319 -122085.9774 1553.2193 731.7791 0.0000 30757.2890 -67869.7906 299.5099 -67654.1962 -67652.6332 298.7434 134.6848 157.6710 456004.5089 50.1151 49.2255 PRESSURE: 440250 -389.084 283.715 279.326 245.468 -680.877 201.898 98.0506 -14.141 -1317.91 GPRESSURE: 440250 -453.331 238.407 398.976 287.906 -568.099 293.307 109.404 -111.617 -1293.76 PRESSAVG: 440250 16.2052 6.84867 229.151 63.7463 -110.835 262.631 -46.4686 65.3566 -30.4626 GPRESSAVG: 440250 22.6159 11.5291 241.271 49.7134 -114.391 266.02 -56.8286 74.3517 -32.4625 ENERGY: 440250 2859.4687 11980.8579 6259.7182 241.5167 -121992.3508 1355.8577 738.7230 0.0000 30685.7530 -67870.4556 298.8133 -67654.4982 -67655.6984 299.0091 -795.9588 -771.7312 456662.7735 -41.6974 -41.4126 TCL: membrane dimensions at step 189300: {16.5237537078 -15.3020121708} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 10047 10050 10062 10224 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20539 20818 21124 21280 21766 23473 23800 25804 25852 25921 26512 27235 27916 28159 28984 30702 30867 30945 32819 34621 34717 34789 36642 40486 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5809 9855 9906 10188 10350 10371 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14919 14955 15066 15288 15357 15387 15471 15486 15489 15615 15849 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19819 19834 20764 21346 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43846 44842 44932 45031 45439 45634 TCL: Reassign waters to push at step: 189300 PRESSURE: 440300 26.7085 -337.918 -192.572 -417.276 -123.502 523.528 -129.087 -2.35055 689.466 GPRESSURE: 440300 45.7771 -200.282 -175.583 -345.747 -50.4576 452.351 -204.217 -40.7944 651.051 PRESSAVG: 440300 -11.8848 75.5397 293.817 -12.5858 56.254 320.648 236.151 -52.738 -29.378 GPRESSAVG: 440300 -20.0229 81.627 292.834 -13.9527 68.2619 320.529 237.072 -59.4679 -34.5268 ENERGY: 440300 2799.9803 11937.4062 6276.6788 252.7664 -122423.2133 1684.6737 716.1899 0.0000 30838.1254 -67917.3926 300.2970 -67699.5887 -67706.3989 299.0550 197.5576 215.4569 455310.5368 4.9971 4.5707 PRESSURE: 440350 -191.428 -25.4009 358.795 -72.1951 313.217 92.9743 584.714 -17.5698 -33.7407 GPRESSURE: 440350 -75.1212 -5.90099 186.308 -158.557 121.509 -8.45938 467.119 169.132 146.825 PRESSAVG: 440350 92.2727 -32.0451 -103.721 -127.333 9.47744 155.946 33.3441 -187.899 82.7618 GPRESSAVG: 440350 98.195 -36.1015 -105.213 -119.07 2.30566 145.17 39.7394 -193.093 84.8713 ENERGY: 440350 2767.8583 12075.0608 6310.1554 242.0008 -122567.6523 1761.9648 748.3659 0.0000 30915.7934 -67746.4529 301.0534 -67530.7654 -67530.5415 300.4155 29.3496 64.4041 455393.9967 61.5040 61.7906 TCL: membrane dimensions at step 189400: {16.4931342391 -15.3335749324} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 10047 10050 10062 10224 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19432 19711 19981 20485 21124 21280 21766 23473 23800 25804 25852 26512 27235 27916 28159 28861 28984 30702 30867 30945 32819 34621 34717 40486 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5113 5158 5323 5809 9906 9939 9945 10188 10350 10371 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14919 15066 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19819 19834 20764 21346 22264 22315 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36850 37558 37741 37852 38086 38197 38497 38677 38833 39829 39946 40090 40264 43846 44842 44932 45031 45439 45634 TCL: Reassign waters to push at step: 189400 PRESSURE: 440400 275.366 -89.9507 -550.496 -123.1 -392.836 -287.865 -8.72562 -195.755 -259.599 GPRESSURE: 440400 240.862 -43.3797 -338.947 -76.2806 -332.175 -323.419 -157.08 -62.9742 -201.643 PRESSAVG: 440400 -135.593 256.323 -127.939 170.437 -1.21063 -0.77621 195.072 -21.9998 -68.6601 GPRESSAVG: 440400 -136.757 249.11 -130.754 159.48 -16.8892 1.62717 203.034 -10.7719 -59.208 ENERGY: 440400 2841.0368 12075.5485 6284.7503 255.1118 -122455.8992 1715.0829 748.7347 0.0000 30828.1934 -67707.4408 300.2003 -67490.4167 -67492.4204 300.7797 -125.6895 -97.6521 455042.8606 -68.4879 -70.9513 PRESSURE: 440450 135.211 -170.146 -5.05079 -423.859 -362.544 226.488 521.423 551.893 237.941 GPRESSURE: 440450 64.1829 -264.679 38.9366 -338.391 -241.948 262.806 434.495 665.303 254.639 PRESSAVG: 440450 -3.01499 1.23686 -315.541 -123.682 28.5158 145.605 263.067 367.805 14.3934 GPRESSAVG: 440450 -8.16291 -7.37981 -320.6 -115.515 38.6856 141.461 266.447 363.146 8.62376 ENERGY: 440450 2801.9483 12164.9817 6257.4306 243.2761 -122168.2387 1578.1011 719.7057 0.0000 30742.1406 -67660.6544 299.3624 -67438.2267 -67457.9862 300.5538 3.5359 25.6245 454695.9584 13.2981 13.0488 TCL: membrane dimensions at step 189500: {16.4565807734 -15.3232241173} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19432 19711 19981 20485 21124 21280 21766 23473 23800 25804 25852 25921 26512 27235 27916 28159 28984 30702 30867 30945 32819 34621 34717 34789 36642 40486 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4948 4966 5113 5158 5323 5809 9906 9939 10350 10371 10383 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 10896 14949 14994 15066 15288 15357 15387 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19834 20764 21346 22315 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37741 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43846 44842 44932 45031 45439 45634 46891 TCL: Reassign waters to push at step: 189500 PRESSURE: 440500 -6.14154 284.953 -327.358 33.5995 -142.271 -212.426 -210.864 127.944 -214.451 GPRESSURE: 440500 152.554 243.87 -399.363 -29.5538 -174.915 -20.2192 -241.641 188.09 -233.905 PRESSAVG: 440500 -23.5666 25.6349 -156.434 -251.8 -48.8747 33.524 122.458 374.63 105.155 GPRESSAVG: 440500 -22.9663 33.5925 -149.526 -263.188 -54.116 45.2983 119.248 369.612 111.5 TIMING: 440500 CPU: 5326.95, 0.028108/step Wall: 5326.95, 0.028108/step, 0.480179 hours remaining, 87911 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440500 2757.8003 12101.4922 6265.7987 262.5874 -122273.7383 1394.4360 736.1704 0.0000 30904.5065 -67850.9468 300.9435 -67636.9588 -67626.0478 299.4881 -120.9545 -85.4220 455033.3326 10.9045 11.4727 PRESSURE: 440550 186.08 -49.8101 -5.84965 3.25056 321.649 350.115 -141.766 335.291 -21.2468 GPRESSURE: 440550 169.022 154.219 177.601 95.1119 364.448 448.323 -150.711 270.13 34.7486 PRESSAVG: 440550 49.9842 276.627 -125.485 182.992 13.4144 88.0013 -66.9579 229.981 43.2153 GPRESSAVG: 440550 54.1464 280.99 -123.546 188.994 8.77287 76.9656 -59.3201 244.593 42.9652 ENERGY: 440550 2735.5078 12123.9581 6236.6419 265.7781 -122530.9576 1660.4365 757.3359 0.0000 30861.3644 -67889.9349 300.5233 -67673.0635 -67674.0108 299.6284 162.1609 189.4060 455001.0783 35.5380 35.2948 TCL: membrane dimensions at step 189600: {16.4603217631 -15.3379400794} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 6082 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20818 21124 21280 21766 23452 23473 23800 25717 25804 25852 25921 26512 27235 28159 28984 30702 30867 30945 32819 34621 34717 34789 40486 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4777 4948 4966 5113 5158 5323 5809 9906 9939 10188 10350 10371 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14919 14949 15066 15288 15315 15357 15387 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19819 19834 20764 21346 22315 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36850 37558 37852 38086 38197 38497 38677 39643 39829 39946 40090 40264 43846 44842 44932 45031 45439 45634 46891 TCL: Reassign waters to push at step: 189600 PRESSURE: 440600 320.551 -306.883 -13.3662 -215.444 225.729 218.218 -157.536 224.316 -473.226 GPRESSURE: 440600 380.613 -292.14 26.5516 -163.502 200.61 302.147 -115.56 132.238 -504.088 PRESSAVG: 440600 -2.95855 36.5053 -83.4131 105.149 -57.3305 72.0939 -237.513 71.8478 -163.683 GPRESSAVG: 440600 -0.988998 43.248 -89.3318 104.026 -58.7376 66.4329 -236.891 71.4609 -165.199 ENERGY: 440600 2786.3974 11977.3897 6308.5597 259.0332 -122321.0536 1612.2832 711.6082 0.0000 30819.5697 -67846.2125 300.1164 -67626.4538 -67638.9994 299.6871 24.3515 25.7118 456068.6579 -74.6574 -74.9753 PRESSURE: 440650 181.376 -105.233 -44.6795 -165.014 -504.769 -52.3103 2.17149 27.6653 89.6536 GPRESSURE: 440650 121.528 -107.493 -62.7599 -200.64 -465.073 -42.8654 176.886 -27.0537 136.131 PRESSAVG: 440650 53.9616 -264.596 44.2191 -235.741 -123.493 157.278 -67.7359 236.01 22.3933 GPRESSAVG: 440650 53.5837 -271.325 42.1308 -245.6 -117.783 167.67 -63.5549 233.973 27.4331 ENERGY: 440650 2761.3037 12129.6875 6310.8203 257.9802 -122375.6331 1761.6954 704.7146 0.0000 30809.2722 -67640.1593 300.0161 -67426.0854 -67417.3190 300.0705 -77.9132 -69.1380 455469.3974 -15.7128 -12.2554 TCL: membrane dimensions at step 189700: {16.4515785772 -15.2750194405} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 20818 21124 21280 21766 23473 23800 25804 25852 25921 26512 27235 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4777 4948 4966 5113 5158 5323 5809 9906 9939 10101 10188 10350 10371 10383 10455 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 10896 14913 14919 14949 15066 15288 15315 15357 15387 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19819 19834 20764 21346 22315 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37741 37852 38086 38197 38497 38677 39643 39829 39946 40090 40264 43846 44842 44932 45031 45634 46891 TCL: Reassign waters to push at step: 189700 PRESSURE: 440700 -179.084 -320.234 -148.763 -309.295 287.661 -11.9098 308.763 -21.7138 -202.493 GPRESSURE: 440700 -183.219 -324.889 -215.053 -233.221 363.068 -159.014 257.763 -147.404 -161.374 PRESSAVG: 440700 37.0531 -139.61 -195.148 -186.761 35.4145 -168.86 85.3001 -124.472 -7.53468 GPRESSAVG: 440700 33.3725 -144.544 -203.716 -173.453 39.2382 -167.291 84.4973 -128.595 -11.3698 ENERGY: 440700 2821.5405 12195.9084 6271.8758 240.4056 -122248.3729 1689.7833 730.9302 0.0000 30651.2839 -67646.6452 298.4776 -67425.8983 -67440.1409 299.6012 -31.3050 6.1583 455042.9578 21.6443 20.4136 PRESSURE: 440750 -109.753 74.6124 -43.5011 112.247 109.894 -231.174 242.164 -279.021 546.758 GPRESSURE: 440750 80.1447 95.6978 -204.43 -1.02931 185.795 -187.432 364.656 -422.386 360.143 PRESSAVG: 440750 -50.7116 -15.8704 -172.097 23.0171 -26.5801 46.1478 222.355 -45.1212 -35.6487 GPRESSAVG: 440750 -50.4103 -14.8038 -166.45 30.9186 -26.9118 49.116 212.006 -47.6155 -30.6239 ENERGY: 440750 2780.7360 12065.8832 6329.1425 275.2293 -122251.0271 1714.6997 725.0113 0.0000 30814.1443 -67546.1808 300.0635 -67330.2308 -67327.2561 300.2347 182.2996 208.6942 455066.9692 -37.6468 -35.9820 TCL: membrane dimensions at step 189800: {16.5180107725 -15.2339188144} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20539 20818 21124 21280 21766 23473 23800 25804 25852 25921 26512 27235 27916 28159 28984 30702 30945 32819 34621 34717 36642 40486 40735 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4948 4966 5113 5158 5323 5809 9906 9939 10188 10350 10371 10383 10455 10461 10509 10545 10596 10617 10698 10818 10821 10896 14919 14949 14994 15057 15066 15288 15315 15357 15387 15471 15486 15489 16068 16077 16083 19030 19060 19147 19195 19234 19357 19411 19558 19678 19819 19834 20764 21346 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30897 34726 34732 34780 36588 36657 36850 37558 37741 37852 38086 38197 38497 38677 39643 39829 39946 40090 40264 43846 44842 44932 45031 45634 TCL: Reassign waters to push at step: 189800 PRESSURE: 440800 416.577 120.659 1.24029 367.877 -348.174 100.968 -114.515 204.038 371.842 GPRESSURE: 440800 523.874 92.8144 66.3366 325.331 -389.648 5.48367 -66.3115 315.63 418.45 PRESSAVG: 440800 -41.3172 -15.8087 -122.607 130.854 47.4779 -9.20305 -47.1042 -11.4667 -51.0845 GPRESSAVG: 440800 -33.9124 -14.8836 -119.635 124.397 43.4856 -7.5817 -43.4559 -6.22727 -54.9802 ENERGY: 440800 2739.0235 11985.7962 6270.9113 262.3602 -122634.2301 1875.4029 728.3882 0.0000 31084.2629 -67688.0849 302.6939 -67473.7639 -67463.9252 301.0218 146.7483 184.2254 454987.8649 -14.9746 -15.1357 PRESSURE: 440850 -415.006 -351.506 -191.495 -36.4865 -263.47 -29.1839 -463.307 -18.1716 311.736 GPRESSURE: 440850 -399.885 -220.496 -276.547 34.14 -209.428 92.1128 -450.197 7.44659 351.213 PRESSAVG: 440850 31.9622 -154.723 -103.601 154.045 -53.0979 73.2915 -356.844 151.782 94.201 GPRESSAVG: 440850 26.9294 -157.145 -110.772 159.174 -50.9441 72.9331 -350.21 150.479 97.4665 ENERGY: 440850 2783.8782 12008.0404 6313.0668 260.1926 -122344.1704 1718.2250 725.9227 0.0000 30962.3410 -67572.5037 301.5066 -67357.2374 -67354.3401 300.7152 -122.2469 -86.0334 456128.7735 24.3551 24.4839 TCL: membrane dimensions at step 189900: {16.5658887234 -15.2163204375} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20818 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 27235 27916 28159 28861 28984 30702 30867 30945 32819 34621 34717 36642 40486 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4702 4771 4948 4966 5113 5158 5323 5809 9906 9939 10188 10350 10383 10434 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14919 14949 14955 14994 15057 15066 15288 15315 15357 15387 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19834 20764 21346 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37741 37852 38086 38197 38497 38677 38833 39070 39643 39829 39946 40090 40264 43846 44842 44932 45031 45634 TCL: Reassign waters to push at step: 189900 PRESSURE: 440900 9.11669 -93.2956 237.559 53.7659 113.738 11.367 71.4013 -76.5721 -170.504 GPRESSURE: 440900 113.421 -95.5408 11.2301 102.936 104.234 76.6165 154.559 -72.1417 -208.045 PRESSAVG: 440900 41.8707 -224.322 -43.5098 -2.54915 -27.4779 101.371 -236.654 48.3007 55.8448 GPRESSAVG: 440900 40.9173 -219.281 -30.8971 -5.98622 -20.5855 98.304 -246.995 49.6236 49.432 ENERGY: 440900 2792.0425 12252.8729 6234.6005 259.8972 -122314.9420 1606.2230 697.1666 0.0000 30901.4179 -67570.7215 300.9134 -67353.2709 -67358.8539 299.8987 -15.8831 3.2036 455852.8023 23.4125 23.2546 PRESSURE: 440950 -136.138 -66.6554 27.8969 -283.197 329.66 455.858 197.132 248.077 -41.8685 GPRESSURE: 440950 -134.816 -206.267 17.7334 -188.587 302.673 315.932 203.363 290.337 27.3133 PRESSAVG: 440950 11.153 -165.704 -33.3486 -243.232 -15.2856 145.642 -38.1607 -39.0099 86.754 GPRESSAVG: 440950 14.774 -162.955 -33.9924 -240.968 -18.0136 133.196 -28.4774 -32.5277 89.2654 ENERGY: 440950 2727.5532 12156.0449 6363.2622 251.2207 -122286.3432 1552.7788 730.4567 0.0000 30768.0544 -67736.9724 299.6147 -67517.4079 -67530.2800 299.9156 50.5513 65.0567 456271.9132 27.5405 28.6753 TCL: membrane dimensions at step 190000: {16.5144775201 -15.1760100403} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19300 19390 19432 19711 19981 20485 20818 21124 21280 21766 22450 23473 23800 25804 25921 26512 27235 27916 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4681 4702 4771 4948 4966 5113 5158 5323 5809 9906 9939 10188 10350 10383 10434 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14919 14949 14955 14994 15066 15315 15357 15387 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19819 19834 20764 21346 22264 22315 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37741 37852 38086 38197 38497 38677 38833 39070 39643 39829 39946 40264 44842 44932 45031 45634 TCL: Reassign waters to push at step: 190000 PRESSURE: 441000 -188.445 -74.8136 275.931 -298.41 -579.183 113.798 568.692 137.14 -41.9418 GPRESSURE: 441000 -147.079 -78.5979 182.498 -85.2691 -474.715 54.8611 711.556 247.454 -92.4473 PRESSAVG: 441000 -45.4736 -19.5416 -39.4111 -305.075 -106.464 132.476 243.532 110.827 -169.794 GPRESSAVG: 441000 -53.036 -25.6074 -40.3832 -299.041 -99.4578 142.782 246.972 106.319 -168.685 TIMING: 441000 CPU: 5341.01, 0.0281278/step Wall: 5341.01, 0.0281279/step, 0.476611 hours remaining, 88069 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 441000 2743.0073 12000.6232 6292.5476 258.6510 -122062.6688 1613.2247 719.4261 0.0000 30781.8671 -67653.3219 299.7492 -67441.7776 -67424.7116 299.6847 -269.8566 -238.0803 456181.1518 -107.2438 -107.0595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 441000 WRITING COORDINATES TO DCD FILE AT STEP 441000 WRITING COORDINATES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 441050 313.164 -18.8865 292.304 91.551 -89.4334 101.149 457.095 56.0683 669.247 GPRESSURE: 441050 504.179 180.411 317.946 147.041 -132.105 146.402 295.046 196.209 623.019 PRESSAVG: 441050 -25.6786 -47.0228 46.8371 -66.2548 57.1882 32.9555 231.849 61.7284 -15.9489 GPRESSAVG: 441050 -17.121 -39.2 48.4257 -71.064 45.5684 32.2073 223.846 61.8064 -20.9853 ENERGY: 441050 2814.5225 12030.1456 6324.9081 253.9935 -122367.2651 1888.0735 695.7811 0.0000 30813.7351 -67546.1056 300.0595 -67332.1441 -67323.4128 299.5886 297.6594 331.6975 455395.0370 5.1869 2.4874 TCL: membrane dimensions at step 190100: {16.4948937183 -15.1894326178} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19528 19711 19981 20485 20818 20911 21124 21280 21766 22450 23473 23800 25804 25852 25921 26512 27916 28159 28861 28984 30702 30945 32819 34621 34717 34789 36642 40486 42922 43003 44257 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4948 4966 5113 5158 5323 5809 9906 9939 10188 10350 10371 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 14919 14949 14955 15057 15066 15315 15357 15387 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19819 19834 20764 21346 22315 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39070 39643 39829 40090 40264 44932 45031 45253 45634 TCL: Reassign waters to push at step: 190100 PRESSURE: 441100 -18.8396 32.3385 -323.444 311.604 13.377 43.7468 -309.598 62.2521 -16.4939 GPRESSURE: 441100 -36.5655 179.18 -354.261 232.865 29.1304 36.0121 -251.442 1.76338 97.2673 PRESSAVG: 441100 82.5721 -53.8286 -75.0754 113.384 -12.5338 40.6914 70.8716 -20.1641 -38.9431 GPRESSAVG: 441100 78.9536 -57.8279 -76.0869 116.614 -7.06839 37.9747 73.2039 -26.8023 -31.6774 ENERGY: 441100 2783.2281 12055.5989 6266.3183 245.4941 -122291.8460 1655.4232 725.4705 0.0000 30942.2329 -67618.0800 301.3108 -67404.3395 -67393.8540 300.6984 -7.3189 29.9441 456283.8797 10.3651 13.4026 PRESSURE: 441150 -236.804 -36.8817 52.4466 157.351 -18.064 -272.607 -294.45 -198.244 71.9613 GPRESSURE: 441150 -213.324 -22.7971 -30.7393 117.733 38.0294 -105.708 -418.811 -112.383 -18.962 PRESSAVG: 441150 41.101 -36.7075 109.871 191.406 -72.0877 -55.8363 -106.137 19.454 -83.5386 GPRESSAVG: 441150 36.5047 -27.1283 102.415 197.398 -67.7942 -57.3548 -102.005 29.7054 -83.4702 ENERGY: 441150 2832.6050 12029.9759 6294.4031 257.6595 -122043.7794 1540.1393 724.0605 0.0000 30700.7850 -67664.1511 298.9596 -67447.6319 -67449.4151 299.7916 -60.9688 -64.7522 456050.1660 -38.1751 -38.2533 TCL: membrane dimensions at step 190200: {16.4459415351 -15.1749044032} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14880 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19270 19300 19390 19528 19711 19981 20485 20818 21124 21280 21766 22450 23452 23473 23800 25804 25852 25921 26512 27235 28159 28984 30702 30945 32819 34621 34717 36642 40486 40735 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 10101 10188 10350 10371 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14913 14949 14955 14994 15066 15315 15357 15387 15471 15486 15489 15513 15615 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19678 19834 20764 21346 22264 22315 22462 23404 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 39070 39643 39829 39946 40090 40264 44932 45031 45094 45634 46891 TCL: Reassign waters to push at step: 190200 PRESSURE: 441200 -10.2838 152.596 -116.679 55.3519 154.027 -101.327 -291.66 -95.4456 249.897 GPRESSURE: 441200 -9.05668 221.84 -118.565 129.993 201.555 -48.7003 -257.81 -56.4851 302.225 PRESSAVG: 441200 -28.8204 133.038 -44.8288 217.926 -125.128 -136.472 -322.768 -87.8665 30.3878 GPRESSAVG: 441200 -20.6158 116.776 -35.6573 215.709 -132.066 -123.488 -330.553 -91.1155 24.3886 ENERGY: 441200 2712.7195 11939.4938 6273.3941 255.4168 -122062.1542 1598.5878 706.2109 0.0000 30828.5375 -67747.7938 300.2037 -67534.8117 -67523.9782 299.0326 131.2131 164.9077 456365.9474 -41.1867 -42.7645 PRESSURE: 441250 218.382 -65.4157 -223.123 -212.191 -224.607 -289.091 18.2976 -143.151 -252.334 GPRESSURE: 441250 33.1972 98.4124 -243.704 -203.038 -109.691 -335.711 143.066 -209.128 -119.892 PRESSAVG: 441250 39.143 351.572 -43.3253 142.282 -1.18414 -52.0356 -67.3933 34.9553 -42.8034 GPRESSAVG: 441250 34.7364 364.223 -48.7827 148.86 2.65432 -59.2454 -58.4802 27.7696 -39.674 ENERGY: 441250 2725.7893 12107.5165 6308.7940 253.4363 -121946.4514 1447.2951 724.3539 0.0000 30684.7707 -67694.4956 298.8037 -67481.9829 -67471.0303 298.6049 -86.1864 -65.4621 457006.2835 -1.6149 -0.7611 TCL: membrane dimensions at step 190300: {16.4573978098 -15.1766328116} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 20485 21124 21280 21766 22450 23452 23473 23800 25804 25852 26512 27235 27916 28159 28984 30702 30867 30945 32819 34621 34717 36642 40486 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4771 4777 4948 4966 5113 5158 5323 5809 9855 9906 10188 10350 10383 10434 10455 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14955 15066 15315 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19678 19834 20764 21346 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 39070 39643 39829 39946 40090 40264 44932 45031 45634 46891 TCL: Reassign waters to push at step: 190300 PRESSURE: 441300 188.584 -38.248 -287.022 70.0113 208.03 -302.061 278.325 41.5211 -262.845 GPRESSURE: 441300 247.625 -185.078 -284.748 81.8132 183.05 -310.432 95.7449 68.4886 -209.763 PRESSAVG: 441300 -72.159 -30.4283 -425.323 -62.2405 17.7181 -248.947 35.4025 0.854545 -13.4286 GPRESSAVG: 441300 -66.3236 -29.4015 -419.988 -71.5195 8.07625 -244.383 25.4919 1.62248 -11.1215 ENERGY: 441300 2751.1729 11969.7541 6315.3109 275.6516 -122075.4868 1622.9184 709.8434 0.0000 30614.1867 -67816.6488 298.1164 -67601.5471 -67599.7407 299.8519 44.5899 73.6375 456390.2292 -22.6232 -23.1229 PRESSURE: 441350 -603.675 -47.883 -563.053 134.001 -375.169 -608.156 -324.677 -241.047 -744.138 GPRESSURE: 441350 -480.292 -93.1462 -621.241 71.3918 -416.82 -586.846 -89.794 -370.012 -735.668 PRESSAVG: 441350 58.0384 -168.658 -364.957 26.5646 -16.9101 -505.48 60.1128 -129.009 23.747 GPRESSAVG: 441350 58.4404 -164.328 -367.995 16.3725 -13.9672 -502.157 71.8478 -132.678 22.0425 ENERGY: 441350 2836.5510 12012.6950 6345.5170 246.0696 -122256.9432 1744.2616 724.4083 0.0000 30535.2640 -67812.1767 297.3478 -67594.2417 -67602.3549 298.6522 -574.3275 -544.2597 456612.4274 21.6251 22.1719 TCL: membrane dimensions at step 190400: {16.4634273824 -15.176857361} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9942 9987 10047 10050 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 21124 21280 21766 22450 23473 23800 25804 25852 26512 27235 28159 28861 28984 30702 30834 30867 30945 32819 34621 34717 34744 36642 40486 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4702 4771 4948 4966 5113 5158 5200 5323 5809 9855 9906 10101 10188 10350 10383 10434 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14919 14949 14955 15066 15315 15357 15387 15471 15486 15489 15615 16068 16077 16083 19030 19060 19147 19195 19333 19411 19558 19678 19819 19834 20764 21346 22315 22462 22579 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 36856 37558 37852 38086 38197 38497 38677 39643 39829 39946 40090 40264 44932 45217 45634 46891 TCL: Reassign waters to push at step: 190400 PRESSURE: 441400 -130.898 -49.1518 51.1781 202.974 650.983 -325.584 -95.1828 -258.742 352.986 GPRESSURE: 441400 -133.414 -62.8255 -97.7492 145.62 713.968 -321.515 -75.043 -234.373 346.694 PRESSAVG: 441400 -56.1576 -219.868 -233.133 2.29357 -107.02 -334.751 -201.901 -105.598 -43.4611 GPRESSAVG: 441400 -56.6712 -214.646 -237.967 13.7395 -104.911 -331.354 -200.019 -112.322 -40.9493 ENERGY: 441400 2740.5362 11900.6668 6282.1669 241.3816 -122312.6418 1746.1765 729.2867 0.0000 30841.9397 -67830.4874 300.3342 -67617.9851 -67609.9708 299.4217 291.0235 309.0825 456682.6529 -68.8796 -67.5103 PRESSURE: 441450 -19.5661 322.236 80.1778 328.546 -66.1098 238.05 -161.417 123.179 -180.647 GPRESSURE: 441450 32.692 278.163 65.6346 367.299 -42.5313 237.568 -195.885 21.4735 -164.829 PRESSAVG: 441450 -13.5331 49.6428 132.49 195.805 24.9483 75.6503 -131.971 10.2693 -38.5012 GPRESSAVG: 441450 -12.375 51.4631 134.139 190.773 21.3937 66.6097 -136.764 12.2214 -39.2547 ENERGY: 441450 2780.5641 12051.5574 6315.9058 241.3617 -122380.0802 1655.3059 744.3286 0.0000 30723.7297 -67867.3270 299.1831 -67653.2897 -67651.2617 299.3485 -88.7742 -58.2229 457125.7165 -9.0287 -10.0787 TCL: membrane dimensions at step 190500: {16.4774498228 -15.1422351971} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 5905 6082 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 21124 21280 21766 23473 23800 25804 25852 25921 26512 27235 27916 28159 28861 28984 30702 30834 30867 30945 32819 34621 34717 36642 40486 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4948 4966 5113 5158 5200 5323 5809 9906 10188 10350 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14949 14955 14994 15066 15315 15357 15387 15471 15486 15489 15513 15615 15849 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19819 19834 20764 21346 22315 22462 24229 24487 24979 25849 26110 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 39643 39829 39946 40090 40264 43846 44932 45031 45217 45634 46891 TCL: Reassign waters to push at step: 190500 PRESSURE: 441500 -137.304 266.349 -32.656 160.106 495.461 258.499 -86.397 89.6331 -283.68 GPRESSURE: 441500 -98.7763 159.275 105.164 0.134404 563.442 238.817 -18.208 107.229 -329.544 PRESSAVG: 441500 -19.612 248.462 170.422 161.896 29.7336 148.682 49.0177 -62.9951 6.96522 GPRESSAVG: 441500 -16.711 236.949 170.485 155.205 43.0883 148.026 44.5751 -54.973 -8.88647 TIMING: 441500 CPU: 5355.11, 0.0281852/step Wall: 5355.11, 0.0281852/step, 0.473668 hours remaining, 87904 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 441500 2776.0318 12107.3779 6295.5943 251.1342 -122187.4775 1616.0190 707.4026 0.0000 30643.5425 -67790.3752 298.4022 -67572.3789 -67584.1315 299.6276 24.8258 45.0408 456999.8424 5.6956 5.8303 PRESSURE: 441550 -62.313 27.1104 -45.629 74.6861 248.699 193.524 -64.4394 94.687 -26.6887 GPRESSURE: 441550 11.8945 28.5701 -127.674 156.958 195.387 184.377 -69.2903 -30.4961 4.54048 PRESSAVG: 441550 -60.8325 65.1059 -109.579 51.6313 38.2993 278.58 -142.562 112.981 2.87669 GPRESSAVG: 441550 -59.5729 77.5918 -119.7 50.686 26.7027 274.882 -138.932 100.611 8.27585 ENERGY: 441550 2787.8551 12035.5938 6327.2487 285.7975 -122209.6647 1720.5089 719.5009 0.0000 30607.7362 -67725.4235 298.0536 -67514.3106 -67499.6109 299.3279 53.2323 70.6073 456252.4207 -6.5522 -8.1981 TCL: membrane dimensions at step 190600: {16.412207274 -15.1343541331} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 5905 6082 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 20911 21124 21280 21766 22450 23473 23800 25804 25852 25921 26512 27235 27916 28159 28861 28984 30702 30867 30945 32819 34717 36642 40486 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4948 4966 5158 5200 5323 5809 9855 9906 10101 10350 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 14949 14994 15057 15066 15315 15357 15387 15471 15486 15489 15513 16068 16077 16083 19030 19060 19147 19195 19234 19411 19558 19627 19678 19819 19834 20764 21346 22315 22462 24229 24487 24979 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39070 39643 39829 39946 40090 40264 43846 44842 44932 45217 45274 45634 46891 TCL: Reassign waters to push at step: 190600 PRESSURE: 441600 241.505 -72.3294 -93.2865 55.6975 -622.008 73.379 228.048 336.002 143.753 GPRESSURE: 441600 325.938 -128.672 -204.318 14.6343 -582.738 4.39727 320.669 388.846 147.915 PRESSAVG: 441600 102.083 -152.133 -157.196 -63.7651 74.9387 264.675 -49.3081 307.01 101.795 GPRESSAVG: 441600 109.437 -152.213 -159.33 -46.911 76.9639 269.632 -51.4371 309.245 95.3757 ENERGY: 441600 2814.4928 11961.8306 6281.7547 252.7355 -122471.7256 1926.4866 744.4033 0.0000 30753.5400 -67736.4821 299.4734 -67518.9645 -67525.7898 300.5433 -78.9166 -36.2952 455886.4699 92.9389 93.9257 PRESSURE: 441650 -175.545 -84.6218 34.654 148.602 445.073 -43.3789 55.0206 412.954 486.577 GPRESSURE: 441650 -211.225 -317.515 -69.4783 153.294 518.873 70.477 118.276 307.463 498.685 PRESSAVG: 441650 -76.5065 -293.649 -95.8422 -83.4999 -86.8847 -3.33833 154.374 447.766 -31.1826 GPRESSAVG: 441650 -80.9757 -293.1 -95.0269 -96.8579 -77.5234 0.184857 159.933 450.442 -39.8086 ENERGY: 441650 2777.6299 11961.1133 6250.1890 267.2216 -122320.1718 1880.1896 733.9535 0.0000 30743.6248 -67706.2501 299.3768 -67493.6704 -67482.7711 299.7051 252.0350 268.7778 456196.1479 -64.8579 -66.1026 TCL: membrane dimensions at step 190700: {16.4101713861 -15.1534574763} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 6082 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14880 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 20911 21124 21280 21766 22450 23473 23800 25717 25804 25921 26512 27235 28159 28984 30702 30834 30867 30945 32819 34621 34717 34789 40486 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4702 4771 4966 5158 5200 5323 5809 9906 10188 10350 10371 10383 10461 10545 10590 10596 10614 10617 10698 10818 10821 14949 14955 14994 15066 15288 15315 15357 15387 15471 15486 15489 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19819 19834 20764 21346 22315 22462 24229 24487 24979 26110 26527 26746 27346 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39070 39643 39829 39946 40090 40264 43846 44842 44932 45031 45217 45634 46891 TCL: Reassign waters to push at step: 190700 PRESSURE: 441700 -418.085 -181.2 221.796 150.407 393.636 -200.558 -208.652 -67.565 -84.5064 GPRESSURE: 441700 -387.562 -199.449 133.707 171.125 288.796 -181.749 -76.0823 -98.0101 74.42 PRESSAVG: 441700 -41.4915 -240.586 170.267 58.4 89.0029 -179.083 -75.588 84.841 -26.0436 GPRESSAVG: 441700 -39.0698 -243.09 165.813 57.5288 78.184 -183.083 -81.5828 89.8905 -23.0031 ENERGY: 441700 2820.3376 12053.2130 6273.7370 252.3815 -122236.9149 1549.0703 742.0019 0.0000 30955.6965 -67590.4773 301.4419 -67376.0869 -67371.6911 300.3351 -36.3183 -8.1152 455641.1781 7.1559 5.3704 PRESSURE: 441750 -175.505 337.837 75.1479 337.135 -181.295 -425.704 -94.7262 -538.459 -54.8431 GPRESSURE: 441750 -96.5024 429.995 147.275 380.085 -63.5052 -503.026 -17.389 -492.923 -122.223 PRESSAVG: 441750 10.5324 208.508 150.73 405.858 73.2415 -282.382 -198.81 -283.229 80.5583 GPRESSAVG: 441750 9.54025 208.939 146.866 419.472 68.076 -290.391 -194.017 -282.404 84.331 ENERGY: 441750 2894.6848 12021.8082 6283.5592 244.7301 -122369.2168 1840.5000 718.7645 0.0000 30723.0869 -67642.0831 299.1768 -67420.5808 -67439.1545 300.3542 -137.2144 -94.0770 456371.3890 54.7774 53.9824 TCL: membrane dimensions at step 190800: {16.4436763564 -15.1747345419} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 21124 21280 21766 22450 23473 23800 25804 25921 26512 27235 27916 28159 28861 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4702 4771 4966 5158 5200 5323 5809 9906 10188 10350 10371 10383 10455 10461 10509 10545 10590 10596 10614 10617 10698 10818 10821 14919 14949 14955 14994 15066 15288 15315 15357 15387 15471 15486 15489 15513 15615 15849 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19819 19834 20764 21346 22315 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 39643 39829 39946 40090 40264 43846 44932 45217 45274 45634 46891 TCL: Reassign waters to push at step: 190800 PRESSURE: 441800 -217.153 335.92 -284.349 -105.984 560.629 56.797 -33.461 146.167 538.253 GPRESSURE: 441800 -198.819 369.209 -204.915 -164.427 679.06 115.281 -48.2186 -8.12417 514.862 PRESSAVG: 441800 -116.313 391.438 58.2101 164.817 -86.0394 -156.029 165.387 -212.068 19.5211 GPRESSAVG: 441800 -124.677 395.345 69.2553 162.699 -75.387 -147.161 164.092 -215.937 12.6371 ENERGY: 441800 2741.0728 12049.9488 6307.1082 253.5235 -122623.8606 1949.1952 715.3182 0.0000 30795.5187 -67812.1752 299.8822 -67591.1783 -67608.5036 299.9291 293.9096 331.7008 455894.8276 -60.9438 -62.4757 PRESSURE: 441850 -19.4136 -110.264 -24.2002 -472.365 -493.395 -270.639 154.296 -43.5797 230.4 GPRESSURE: 441850 38.5185 -108.001 20.5009 -465.443 -581.498 -247.449 130.725 -45.1416 269.753 PRESSAVG: 441850 84.4973 244.245 -116.556 -254.571 58.7752 -134.004 100.097 72.0398 -69.494 GPRESSAVG: 441850 87.0996 245.102 -121.473 -255.199 49.7806 -125.441 90.3847 80.43 -60.4325 ENERGY: 441850 2777.7864 11980.7460 6330.6410 251.4564 -122354.0445 1638.9682 718.5622 0.0000 30745.2843 -67910.5999 299.3930 -67695.2550 -67692.7223 299.2616 -94.1362 -91.0757 456213.0399 24.5928 25.4826 TCL: membrane dimensions at step 190900: {16.4329956786 -15.186245471} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5737 5740 5827 5836 9852 9858 9882 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 20818 20911 21124 21280 21766 22450 23473 23800 25804 25921 26512 27235 27916 28159 28861 28984 30702 30867 30945 32819 34621 34717 36642 40486 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4771 4948 4966 5158 5200 5323 5809 9906 10188 10350 10371 10383 10461 10509 10545 10590 10596 10614 10617 10698 10818 10821 14919 14949 14955 15066 15288 15357 15387 15471 15486 15489 15513 15615 15849 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19834 20764 21346 22315 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 39070 39643 39829 39946 40090 40264 43846 44932 45217 45634 46891 TCL: Reassign waters to push at step: 190900 PRESSURE: 441900 406.348 -554.409 48.0931 -527.356 5.68243 48.9943 -248.618 232.057 407.635 GPRESSURE: 441900 466.867 -537.377 114.22 -452.357 -0.501428 -15.2253 -331.742 117.824 387.205 PRESSAVG: 441900 -42.1625 -211.872 -47.8855 -369.708 -49.4761 -39.8856 -214.444 169.447 -13.4019 GPRESSAVG: 441900 -39.8321 -221.539 -40.219 -366.341 -54.2201 -48.0399 -212.364 177.142 -18.2777 ENERGY: 441900 2778.6584 11948.4482 6255.0385 254.3138 -122591.5388 1876.9381 732.6652 0.0000 30770.3373 -67975.1393 299.6369 -67758.1270 -67760.9923 299.2379 273.2219 284.5236 456407.6447 -35.0135 -37.4433 PRESSURE: 441950 -86.9416 -452.592 31.8891 -57.7443 -392.282 187.224 -197.43 178.246 -178.249 GPRESSURE: 441950 -73.0243 -435.488 -94.4355 -147.454 -376.528 119.208 -490.876 179.589 -138.121 PRESSAVG: 441950 -19.5348 -291.005 31.3277 -72.9029 117.789 192.52 -236.491 259.704 -61.4427 GPRESSAVG: 441950 -28.712 -285.347 22.7654 -75.7185 126.594 182.471 -243.199 247.654 -59.4976 ENERGY: 441950 2804.5572 11924.2523 6312.9399 243.3255 -121989.6762 1529.5365 717.2287 0.0000 30553.3616 -67904.4744 297.5241 -67691.6797 -67682.0933 298.7448 -219.1577 -195.8912 456481.8511 12.2706 12.7948 TCL: membrane dimensions at step 191000: {16.4474732497 -15.2540654174} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20818 21124 21280 21766 22450 23473 23800 25804 25921 26512 27235 27916 28159 28861 28984 30702 30867 30945 32708 32819 34621 34717 36642 40486 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4771 4966 5158 5200 5809 9906 10188 10350 10383 10455 10461 10509 10545 10590 10596 10614 10617 10698 10818 10821 14949 14994 15066 15288 15357 15387 15471 15486 15489 15513 15615 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19819 19834 20764 21346 22315 22462 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32855 34726 34732 34780 36588 36657 36723 36850 37558 37741 37852 38086 38197 38497 38677 39643 39829 39946 40090 40264 43846 44842 44932 45217 45634 46891 TCL: Reassign waters to push at step: 191000 PRESSURE: 442000 -146.38 -114.589 -342.04 -37.5817 -136.579 -5.71651 -376.822 94.0194 -354.374 GPRESSURE: 442000 -113.009 -267.239 -293.165 -92.066 -128.111 46.2767 -446.544 161.167 -287.854 PRESSAVG: 442000 -55.6595 -370.277 -71.8906 -76.3729 -8.64919 -69.1988 -211.461 51.8911 1.77496 GPRESSAVG: 442000 -50.7045 -380.424 -72.7946 -75.2746 -16.7044 -66.798 -214.116 54.826 3.44161 TIMING: 442000 CPU: 5369.16, 0.028102/step Wall: 5369.16, 0.028102/step, 0.468367 hours remaining, 88057 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 442000 2779.1310 12085.3286 6314.2602 262.1235 -122115.9026 1428.6382 718.7204 0.0000 30605.7888 -67921.9120 298.0346 -67704.4829 -67714.9174 299.0741 -212.4445 -176.3248 457140.2150 -20.8446 -21.3224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 442000 WRITING COORDINATES TO DCD FILE AT STEP 442000 WRITING COORDINATES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 442050 -17.7107 -57.2792 -92.4777 -207.674 88.9604 -129.649 243.719 -22.1312 -180.187 GPRESSURE: 442050 -122.036 67.8688 -207.452 -333.112 184.986 -222.957 250.324 -26.1399 -123.933 PRESSAVG: 442050 -10.7591 41.034 -84.9262 7.44637 23.4785 -61.3867 60.6354 19.5658 4.51561 GPRESSAVG: 442050 -25.3454 40.2307 -77.5092 6.28133 37.0347 -64.4296 61.0347 10.419 1.01675 ENERGY: 442050 2744.9885 12127.5271 6314.6540 253.2436 -122112.3867 1601.3065 718.3281 0.0000 30556.2411 -67796.0979 297.5521 -67575.6190 -67599.1538 298.9012 -36.3124 -20.3277 456567.3269 5.7450 4.2354 TCL: membrane dimensions at step 191100: {16.4252111247 -15.2764338232} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 6082 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20818 20911 21124 21280 21766 22450 23473 23800 25804 25852 25921 26512 27235 28159 28861 28984 30702 30945 32708 32819 34621 34717 36642 40486 40735 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4966 5113 5158 5200 5323 5809 9855 9906 10188 10350 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14949 14994 15066 15288 15315 15357 15387 15471 15486 15489 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19819 19834 20764 21346 22462 24229 24487 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30897 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39070 39643 39829 39946 40264 43846 44842 44932 45217 45634 46891 TCL: Reassign waters to push at step: 191100 PRESSURE: 442100 -198.169 -21.26 -359.224 6.66906 75.2267 -304.825 -24.5331 -108.36 407.93 GPRESSURE: 442100 11.0554 -72.2347 -384.71 -72.9163 18.8126 -291.739 40.3968 -77.9776 407.234 PRESSAVG: 442100 -45.6795 17.9568 -187.608 -72.8921 66.154 -330.697 186.291 -206.184 82.6346 GPRESSAVG: 442100 -34.2704 19.337 -202.792 -66.0167 65.5488 -329.015 190.426 -201.006 73.2336 ENERGY: 442100 2823.2608 11879.5268 6328.7240 248.9418 -122650.5693 1931.8128 720.8296 0.0000 30912.9984 -67804.4749 301.0262 -67592.8735 -67576.9455 299.9707 94.9961 145.7006 457192.7177 34.3697 34.8373 PRESSURE: 442150 398.179 -375.897 -102.59 -414.359 856.039 -303.232 -303.001 -116.516 927.143 GPRESSURE: 442150 383.918 -376.298 -72.1479 -395.889 937.694 -247.573 -191.695 -110.059 990.692 PRESSAVG: 442150 48.503 -169.888 -196.966 -154.111 -66.5198 -199.87 -88.8728 13.8131 -27.6417 GPRESSAVG: 442150 45.7138 -169.308 -171.798 -146.994 -65.5183 -199.653 -92.8756 16.5904 -26.6144 ENERGY: 442150 2719.1145 12107.9496 6328.0908 268.0279 -122894.8186 2307.8542 703.7384 0.0000 30643.2970 -67816.7463 298.3998 -67597.9035 -67609.2171 299.3312 727.1200 770.7682 456945.0612 -15.2195 -15.4730 TCL: membrane dimensions at step 191200: {16.4170737528 -15.2629936529} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10050 10062 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 21124 21766 22450 23452 23473 23800 25804 25852 26512 28159 28861 28984 30702 30867 30945 32708 32819 34621 34717 36642 40486 40735 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4777 4966 5158 5200 5809 9855 9906 10101 10188 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14949 14994 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19819 19834 20764 21346 22462 24127 24229 24487 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37741 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43846 44842 44932 45217 45634 46891 TCL: Reassign waters to push at step: 191200 PRESSURE: 442200 -213.839 53.5486 764.806 129.762 241.184 88.7806 -36.2189 145.67 -39.1256 GPRESSURE: 442200 -260.784 -46.8307 699.108 20.9252 285.537 85.7944 -118.562 167.746 -8.56081 PRESSAVG: 442200 -52.4987 -272.29 440.088 -283.013 -23.848 -55.1867 -92.4838 33.8553 -17.6348 GPRESSAVG: 442200 -58.5228 -267.084 424.443 -288.629 -29.8676 -50.8318 -97.8469 21.3286 -12.3553 ENERGY: 442200 2776.1662 12075.3199 6338.3791 256.8062 -122261.4547 1759.0526 747.2752 0.0000 30573.2717 -67735.1838 297.7179 -67517.4853 -67528.0328 299.5875 -3.9268 5.3975 458213.6976 -31.3272 -33.5819 PRESSURE: 442250 57.9366 -61.065 587.507 222.375 -401.744 -15.4873 171.722 109.337 69.0111 GPRESSURE: 442250 119.601 -20.1785 701.188 317.712 -297.801 9.01081 244.841 -23.7643 23.6168 PRESSAVG: 442250 18.0394 -153.909 593.624 51.1577 -19.973 -146.376 -47.8068 -49.7386 -56.829 GPRESSAVG: 442250 12.6568 -143.273 591.123 51.1906 -20.5414 -148.022 -34.1884 -45.5557 -56.1901 ENERGY: 442250 2805.3022 12059.6716 6364.7596 244.0183 -122534.8981 1567.5411 736.1791 0.0000 30764.3698 -67993.0564 299.5788 -67778.6720 -67773.5781 299.2528 -91.5987 -51.5277 457914.9054 -19.5875 -21.3582 TCL: membrane dimensions at step 191300: {16.412659307 -15.2377115911} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20071 20485 20911 21124 21766 22450 23473 23800 25804 25852 26512 27235 27763 28159 28861 28984 30702 30867 30945 32708 32819 34621 34717 36642 40486 40735 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4948 4966 5158 5200 9855 9906 9939 10101 10188 10350 10383 10455 10461 10545 10590 10617 10698 10818 10821 14949 14994 15057 15066 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19147 19195 19333 19411 19558 19627 19678 19819 19834 20764 21346 22462 24229 24487 24979 26110 26515 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37741 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43846 44842 44932 45217 45634 46891 TCL: Reassign waters to push at step: 191300 PRESSURE: 442300 -369.79 280.385 -159.217 359.234 -188.718 163.4 -115.983 209.979 -23.6213 GPRESSURE: 442300 -335.281 287.456 -150.097 375.951 -246.659 199.411 -127.257 201.004 53.8866 PRESSAVG: 442300 -102.618 -26.3859 155.72 182.219 -26.789 -166.175 -47.8116 -23.7954 36.2825 GPRESSAVG: 442300 -95.3774 -28.3819 171.125 197.982 -33.5665 -164.285 -56.7542 -16.8848 34.9598 ENERGY: 442300 2732.2381 12004.3724 6345.8891 270.6196 -122418.0453 1597.9045 707.1550 0.0000 30682.1008 -68077.7658 298.7777 -67866.3091 -67856.7968 297.6922 -194.0431 -176.0179 458020.7250 -31.0416 -31.3280 PRESSURE: 442350 -53.6833 104.099 -596.169 -88.6582 590.244 182.547 -102.856 -146.413 -391.652 GPRESSURE: 442350 0.0376208 112.396 -676.266 17.0669 551.975 82.9076 -112.021 -99.7676 -315.855 PRESSAVG: 442350 -125.523 278.147 -223.132 227.268 -7.41584 -48.2927 -0.808441 -169.279 44.4251 GPRESSAVG: 442350 -121.262 279.215 -232.362 219.012 -5.83406 -54.8044 3.26441 -169.409 41.3665 ENERGY: 442350 2745.9381 12005.9997 6323.6106 244.9293 -122286.3935 1615.5860 727.4064 0.0000 30662.0487 -67960.8748 298.5824 -67747.0571 -67747.0227 298.6624 48.3028 78.7195 456997.2443 -29.5046 -28.5766 TCL: membrane dimensions at step 191400: {16.4450927853 -15.1766635076} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5836 9852 9858 9882 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 20911 21124 21280 21766 23473 23800 24184 25804 25852 25921 26512 27235 28159 28861 28984 30702 30945 32819 34621 34717 40486 40735 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4777 4948 4966 5158 5200 5809 9906 10188 10350 10383 10455 10461 10545 10590 10617 10698 10818 10821 14913 14949 14994 15057 15066 15102 15357 15387 15471 15486 15489 15513 15615 15825 16068 16077 16083 19030 19060 19147 19195 19333 19411 19558 19627 19678 19819 19834 20764 21346 22462 24229 24487 24979 26110 26515 26527 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43846 44842 44932 45217 45634 TCL: Reassign waters to push at step: 191400 PRESSURE: 442400 -49.0288 -111.526 -659.827 -239.598 -203.041 199.11 -137.12 -164.843 -299.686 GPRESSURE: 442400 -152.113 -110.886 -608.169 -337.23 -6.05043 271.758 40.382 -254.554 -377.048 PRESSAVG: 442400 1.34866 291.31 -594.489 130.872 18.8882 262.027 -37.4614 -131.89 -59.3817 GPRESSAVG: 442400 0.152585 291.103 -600.389 135.027 21.701 266.565 -23.3644 -134.457 -63.8698 ENERGY: 442400 2765.9007 12135.5415 6297.9680 249.9237 -122592.9138 1874.5475 720.9974 0.0000 30709.2377 -67838.7974 299.0420 -67625.3449 -67625.1336 299.5595 -183.9184 -178.4037 456156.0989 -13.0483 -14.0054 PRESSURE: 442450 544.188 -17.9292 109.633 -99.348 237.739 -307.955 246.275 -444.713 505.848 GPRESSURE: 442450 651.651 -60.0633 107.958 -24.99 263.635 -483.444 178.347 -176.573 466.976 PRESSAVG: 442450 -101.901 117.179 -465.848 24.683 -72.708 145.33 -131.993 -130.33 26.7624 GPRESSAVG: 442450 -105.594 122.294 -457.787 12.8065 -59.1099 135.172 -148.079 -116.867 20.9086 ENERGY: 442450 2747.2978 12034.6254 6362.1961 251.7320 -122588.2883 1865.2514 701.7947 0.0000 30686.9567 -67938.4343 298.8250 -67721.0904 -67730.9020 298.5993 429.2583 460.7541 455329.6386 -49.2822 -47.9316 TCL: membrane dimensions at step 191500: {16.4800292999 -15.1462317983} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19300 19390 19711 19981 20485 20911 21124 21280 21766 23473 23800 24184 25804 25852 26512 27235 28159 28861 28984 30702 30867 30945 32708 32819 34621 34717 36642 40486 40735 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4681 4771 4777 4948 4966 5113 5158 5809 9876 9906 10101 10350 10383 10455 10461 10509 10545 10590 10617 10698 10818 10821 14913 14949 15066 15288 15315 15357 15387 15471 15486 15489 15615 16026 16068 16077 16083 19000 19030 19060 19147 19195 19333 19411 19558 19627 19678 19819 19834 20764 21346 22462 24229 24487 24979 25849 26110 26515 26527 26746 27346 27514 28519 28618 30876 30882 30885 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43846 44842 44932 45217 45274 45634 46891 TCL: Reassign waters to push at step: 191500 PRESSURE: 442500 -117.267 -92.7112 -94.516 -210.042 233.722 -385.254 -211.097 79.4492 -314.022 GPRESSURE: 442500 -215.106 -144.337 111.67 -184.452 328.749 -422.64 -262.273 47.4375 -272.54 PRESSAVG: 442500 15.3193 19.5076 57.297 -97.6368 -60.4139 -183.624 -39.1717 53.5238 -56.3185 GPRESSAVG: 442500 17.4093 15.6195 49.1239 -95.9233 -74.6216 -166.678 -36.6387 49.278 -50.9584 TIMING: 442500 CPU: 5383.23, 0.0281479/step Wall: 5383.23, 0.0281479/step, 0.465222 hours remaining, 87940 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 442500 2713.0576 11982.8082 6344.6218 265.7066 -122560.8339 1692.7378 730.8805 0.0000 30922.3941 -67908.6273 301.1176 -67696.9259 -67687.2008 299.4018 -65.8561 -52.9657 455205.4734 -33.8043 -36.0569 PRESSURE: 442550 -626.432 309.824 -54.3268 239.533 -257.778 -212.777 -122.771 260.048 -76.8536 GPRESSURE: 442550 -587.243 253.168 -15.6519 178.996 -144.28 -291.424 -32.412 241.37 -91.8361 PRESSAVG: 442550 40.3623 243.528 -7.88706 108.338 142.831 -351.09 -108.081 197.211 -59.6728 GPRESSAVG: 442550 33.2897 238.731 -0.162774 113.937 150.054 -359.169 -107.309 204.553 -61.9622 ENERGY: 442550 2754.1254 11990.5920 6281.1995 264.4937 -122180.1088 1423.6182 725.4206 0.0000 30923.1896 -67817.4697 301.1254 -67602.6524 -67605.4630 300.1054 -320.3543 -274.4530 456485.4633 41.1735 40.4605 TCL: membrane dimensions at step 191600: {16.5022014845 -15.1819881295} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14982 15240 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19300 19390 19432 19711 19981 20485 21124 21766 22450 23473 23800 24184 24241 25804 25852 26512 27235 28159 28861 28984 30702 30945 32708 32819 34621 34717 36642 40486 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4777 4948 4966 5113 5158 5809 9855 9876 9906 10350 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 15066 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19000 19030 19060 19147 19195 19333 19411 19558 19627 19678 19834 20764 21346 22462 24127 24229 24487 24979 25849 26110 26515 26527 26746 27346 27514 28519 28618 30876 30882 30885 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39331 39829 39946 40264 43846 44842 44932 45217 45274 45634 46891 TCL: Reassign waters to push at step: 191600 PRESSURE: 442600 -56.252 259.553 -246.601 146.09 162.336 -220.141 21.9244 -244.767 -281.805 GPRESSURE: 442600 -36.5198 309.997 -289.01 157.072 161.98 -195.821 -49.9573 -224.338 -246.678 PRESSAVG: 442600 -103.313 203.709 -80.3207 122.141 -38.0255 -48.9703 -18.6488 150.437 -14.1143 GPRESSAVG: 442600 -100.466 209.662 -89.6305 119.963 -42.6316 -52.7178 -14.0106 153.75 -10.5723 ENERGY: 442600 2777.1562 11864.4078 6321.1631 251.6673 -122345.1253 1668.1066 711.2723 0.0000 30831.5055 -67919.8465 300.2326 -67704.0879 -67707.0835 299.5789 -58.5738 -40.4059 456330.0734 -51.8175 -51.2232 PRESSURE: 442650 -82.7897 19.6998 -518.033 -59.152 -22.8036 46.0793 -210.858 -145.675 234.776 GPRESSURE: 442650 -81.7277 3.75918 -472.101 -49.3925 26.8431 51.2758 -32.9087 -71.8482 239.473 PRESSAVG: 442650 -10.7238 -23.9187 -272.133 -126.682 -2.36299 12.6472 5.79079 -85.2124 120.644 GPRESSAVG: 442650 -12.0488 -35.3675 -263.396 -115.936 -2.11469 10.2244 0.15503 -91.2661 118.51 ENERGY: 442650 2743.6844 12046.5808 6302.1339 226.6645 -122170.3379 1687.3812 728.5210 0.0000 30563.3236 -67872.0484 297.6211 -67656.5812 -67659.5587 299.1222 43.0610 61.5295 456373.6884 35.8523 34.7821 TCL: membrane dimensions at step 191700: {16.5207565961 -15.2078138115} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19300 19390 19636 19711 19981 20485 20911 21124 21280 21766 22450 23473 23800 24184 24241 25804 25852 26512 27235 28159 28861 28984 30702 30867 30945 32708 32819 34621 34717 36642 40486 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4777 4948 4966 5113 5158 5200 5323 5662 9855 9906 10350 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15066 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19000 19030 19060 19147 19195 19333 19411 19558 19627 19678 19819 19834 20764 21346 22462 24127 24229 24487 24979 25849 26110 26515 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 44842 44932 45217 TCL: Reassign waters to push at step: 191700 PRESSURE: 442700 47.488 -55.323 -485.059 -109.044 52.0411 -74.4892 -131.374 -224.533 136.415 GPRESSURE: 442700 151.06 -70.7634 -479.894 -215.218 58.6205 -79.3918 -210.477 -444.028 168.903 PRESSAVG: 442700 -34.6717 -52.8655 -239.644 -78.3013 25.0772 -177.461 57.499 -346.568 -15.804 GPRESSAVG: 442700 -29.6905 -43.84 -241.572 -87.1205 27.6578 -168.266 63.3242 -355.112 -21.4568 ENERGY: 442700 2770.3276 12086.8914 6279.5047 252.6372 -122221.9329 1529.5675 723.2869 0.0000 30700.2829 -67879.4346 298.9548 -67660.6752 -67674.8848 299.1818 78.6481 126.1944 455657.5452 -8.4662 -7.8298 PRESSURE: 442750 -290.66 -111.757 14.7411 -387.877 55.5378 0.640482 178.015 322.288 114.29 GPRESSURE: 442750 -219.345 32.7493 4.83884 -314.693 -15.7678 -184.461 239.293 295.117 131.682 PRESSAVG: 442750 -80.5021 49.7671 -148.648 -146.453 -59.9237 -307.158 151.362 -224.941 -69.3102 GPRESSAVG: 442750 -72.9195 54.7204 -159.776 -151.959 -62.7514 -312.919 155.779 -225.537 -65.9302 ENERGY: 442750 2781.0738 12080.0763 6262.5084 243.9248 -122195.2096 1634.6542 721.7628 0.0000 30557.3767 -67913.8326 297.5632 -67701.6193 -67689.8606 299.1775 -40.2776 -34.4767 456336.2396 -69.9120 -67.2004 TCL: membrane dimensions at step 191800: {16.5050563191 -15.2240525725} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 21124 21280 21766 23473 23800 24184 25717 25804 25852 26512 27235 27763 28159 28861 28984 30702 30945 32708 32819 34621 34717 34789 36642 40486 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4777 4966 5113 5158 5200 5323 5662 5809 9906 10350 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15066 15288 15357 15387 15471 15489 15513 15522 15615 16026 16068 16077 16083 19000 19030 19060 19147 19195 19333 19411 19558 19627 19678 19813 19819 19834 20764 21346 22462 24127 24229 24487 24979 25849 26110 26515 26527 26746 27346 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40264 44932 45217 TCL: Reassign waters to push at step: 191800 PRESSURE: 442800 98.8984 -417.978 131.657 -620.41 -475.259 -127.836 141.681 404.736 -179.906 GPRESSURE: 442800 -102.66 -427.812 205.884 -477.51 -314.421 -186.68 -57.6305 446.526 -96.7229 PRESSAVG: 442800 53.5808 161.89 92.0295 -96.3709 49.2945 -433.603 172.402 53.4454 -3.6777 GPRESSAVG: 442800 43.9605 154.034 109.078 -95.0316 56.0312 -425.752 164.176 58.1852 2.3955 ENERGY: 442800 2784.3418 12097.2982 6325.9242 228.3402 -122048.1046 1463.8037 712.8433 0.0000 30543.2811 -67892.2721 297.4259 -67678.3883 -67674.7157 298.0833 -185.4223 -171.2677 456786.4368 33.0659 34.1291 PRESSURE: 442850 -106.745 -205.762 -448.399 -296.925 -206.322 199.07 -621.695 225.799 -141.659 GPRESSURE: 442850 139.562 -114.93 -274.873 -227.836 -249.857 -26.3215 -735.477 216.365 -270.227 PRESSAVG: 442850 -21.4947 -176.897 15.4459 -342.187 73.7856 -165.492 -118.989 96.6056 -34.8934 GPRESSAVG: 442850 -20.1205 -172.055 8.08028 -341.645 76.1452 -168.881 -119.298 95.0329 -36.8619 ENERGY: 442850 2820.8055 12010.1426 6240.5241 245.8491 -122078.1158 1630.9386 733.9067 0.0000 30607.9878 -67787.9614 298.0560 -67572.5390 -67574.6438 299.2277 -151.5753 -126.8407 456846.2383 5.7992 6.3876 TCL: membrane dimensions at step 191900: {16.4794281942 -15.216113108} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14979 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19300 19390 19711 19981 20485 21124 21280 21766 22450 23473 23800 24184 24241 25717 25804 25852 26512 27235 28159 28861 28984 30702 30945 32708 32819 34621 34717 34789 40486 40735 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4966 5158 5200 5323 5809 9906 10350 10371 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14955 14994 15057 15066 15288 15357 15387 15471 15486 15489 15513 15522 15615 16026 16068 16077 16083 19000 19030 19060 19147 19195 19333 19411 19558 19627 19678 19813 19819 19834 20764 21346 22462 24127 24229 24487 24979 26110 26515 26527 26746 27346 28519 28618 30876 30882 30885 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39331 39643 39829 39946 40264 43846 44932 45217 TCL: Reassign waters to push at step: 191900 PRESSURE: 442900 -366.534 51.1002 42.2817 76.2838 -454.821 -160.272 -156.948 -73.8824 -211.238 GPRESSURE: 442900 -366.606 -53.6267 68.1459 102.592 -462.285 -217.975 -114.447 81.4568 -126.398 PRESSAVG: 442900 -35.0756 -29.779 104.093 -60.4715 -31.7749 -105.24 -95.1763 -120.614 -0.676725 GPRESSAVG: 442900 -29.5814 -46.0273 108.357 -58.5339 -34.4871 -117.999 -87.0543 -124.686 -2.78856 ENERGY: 442900 2845.9535 11918.9050 6309.3416 232.8620 -122300.9295 1629.1238 706.7692 0.0000 30856.0808 -67801.8936 300.4719 -67587.2786 -67584.1601 299.2724 -344.1978 -318.4299 456723.9493 -22.5091 -22.2857 PRESSURE: 442950 602.206 -103.707 84.7388 -96.6333 -245.868 -264.182 120.384 -472.694 -261.119 GPRESSURE: 442950 581.68 -52.871 60.4289 -215.925 -212.919 -96.8545 199.354 -481.368 -192.112 PRESSAVG: 442950 -60.9026 3.27425 -50.8059 89.2124 65.2456 -116.423 -75.5899 -130.537 53.6791 GPRESSAVG: 442950 -53.4275 24.308 -55.2046 80.1473 62.6576 -99.2002 -68.4868 -133.152 52.8648 ENERGY: 442950 2782.5560 12133.9792 6352.5807 258.1402 -122284.8506 1606.3334 702.8091 0.0000 30572.1835 -67876.2686 297.7073 -67663.4434 -67652.6742 298.8061 31.7394 58.8830 455668.8640 19.3407 20.6983 TCL: membrane dimensions at step 192000: {16.4717998198 -15.2650543791} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19981 20485 20539 21124 21280 21766 22450 23473 23800 24184 25804 25852 25921 26512 27235 28159 28861 28984 30702 30945 32819 34717 34789 36642 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4966 5113 5158 5200 5323 5809 9855 9876 9906 10350 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14955 14994 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 15825 16026 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19834 20764 21346 22264 22462 24127 24229 24487 24979 26110 26515 26527 26746 27346 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 36856 37558 37852 38086 38497 38677 38833 39331 39643 39829 39946 40264 43846 44842 44932 45217 TCL: Reassign waters to push at step: 192000 PRESSURE: 443000 -92.0109 164.029 -140.232 -162.85 307.19 112.141 117.35 -148.614 99.5304 GPRESSURE: 443000 31.3281 210.614 -63.5984 -239.688 300.004 171.823 24.3217 -155.992 79.9101 PRESSAVG: 443000 -25.5286 -77.5551 -168.001 -230.996 47.5587 152.747 -19.26 -133.27 -15.6733 GPRESSAVG: 443000 -33.3813 -94.6063 -165.631 -216.698 51.9891 152.883 -25.0759 -127.898 -14.815 TIMING: 443000 CPU: 5397.36, 0.0282537/step Wall: 5397.36, 0.0282537/step, 0.463046 hours remaining, 88057 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 443000 2875.7076 12081.5575 6300.5459 240.0055 -122205.8953 1517.1309 728.2081 0.0000 30603.7620 -67858.9778 298.0149 -67640.4670 -67652.9562 299.4646 104.9031 137.0808 455534.8121 2.1190 1.2643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 443000 WRITING COORDINATES TO DCD FILE AT STEP 443000 WRITING COORDINATES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 443050 -534.277 50.2451 -16.9601 4.56421 -66.9275 266.37 27.4278 73.6911 -44.5947 GPRESSURE: 443050 -360.254 -51.3915 100.146 181.116 -17.4024 175.354 128.898 -140.754 -190.022 PRESSAVG: 443050 51.0745 7.86056 -197.255 -187.061 -5.70703 229.265 -1.28629 13.6264 94.1326 GPRESSAVG: 443050 57.3588 12.6228 -206.128 -185.001 -9.14009 228.753 3.08066 12.0034 82.4621 ENERGY: 443050 2789.8906 11941.1066 6261.7620 264.0897 -122335.2963 1638.6659 731.2925 0.0000 30868.7615 -67839.7275 300.5954 -67620.8369 -67636.7251 298.7053 -215.2665 -189.2264 455892.6153 46.5000 43.5603 TCL: membrane dimensions at step 192100: {16.4286115988 -15.255831528} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 21124 21280 21766 22450 23473 23800 24184 25717 25804 25852 25921 26512 27235 28159 28861 28984 30702 30867 30945 32819 34717 34789 36642 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4966 5113 5158 5662 9855 9876 9906 10350 10371 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14955 14994 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 15825 16026 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19834 20764 21346 22264 22462 24127 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32807 34726 34732 34780 36588 36657 36723 36850 36856 37558 37852 38086 38197 38497 38677 38833 39331 39643 39829 39946 40264 43846 44842 44932 45217 TCL: Reassign waters to push at step: 192100 PRESSURE: 443100 221.765 227.163 -196.12 394.574 239.064 -127.543 -208.412 0.619466 362.076 GPRESSURE: 443100 247.358 300.89 -54.4222 358.726 291.356 -98.606 -190.9 -111.69 323.738 PRESSAVG: 443100 -5.89163 63.207 -118.243 122.089 -12.142 70.0605 -119.263 47.8136 36.8287 GPRESSAVG: 443100 -8.45344 65.3018 -118.633 113.871 -16.2905 68.074 -112.481 44.4494 38.1911 ENERGY: 443100 2727.0406 12139.8637 6316.8618 252.9803 -122450.4486 1749.5688 746.1459 0.0000 30628.0329 -67889.9545 298.2512 -67672.5631 -67681.7994 299.6429 274.3014 287.4842 455077.3649 6.2650 4.4824 PRESSURE: 443150 -163.107 -309.112 -386.26 -144.763 13.3453 89.0781 -128.24 512.229 -263.72 GPRESSURE: 443150 -81.0367 -178.935 -249.262 -62.6536 40.8078 120.442 -64.1089 352.635 -254.766 PRESSAVG: 443150 -23.7539 -137.476 -139.563 62.8644 0.779334 -176.464 -37.6708 195.498 -5.97967 GPRESSAVG: 443150 -25.9363 -135.5 -143.09 69.0269 1.78001 -170.711 -42.7868 194.827 -8.64584 ENERGY: 443150 2764.5239 11894.9870 6312.8614 242.9779 -122729.4659 2011.2250 718.5893 0.0000 30750.6170 -68033.6843 299.4449 -67820.4501 -67813.9881 299.6980 -137.8273 -98.3316 454926.9373 -9.6514 -10.9340 TCL: membrane dimensions at step 192200: {16.4306668582 -15.3088132867} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19300 19390 19711 19981 20485 20911 21124 21280 21766 22450 23473 23800 24184 25804 25852 25921 26512 27235 28159 28984 30702 30945 32819 34717 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5323 5662 9876 9906 10350 10371 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14955 14994 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19834 20764 21346 22264 22462 24127 24229 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39070 39331 39643 39829 39946 40264 43846 44842 44932 45217 46891 TCL: Reassign waters to push at step: 192200 PRESSURE: 443200 -456.621 -200.524 35.9069 -253.186 256.377 -124.894 99.7481 -114.889 178.179 GPRESSURE: 443200 -318.143 -281.815 108.181 -106.922 314.927 -104.819 -45.7658 -21.2045 21.816 PRESSAVG: 443200 -39.9186 -105.975 -244.076 -46.1843 17.1646 -28.8542 -58.5678 218.443 -28.0091 GPRESSAVG: 443200 -38.7498 -110.083 -244.213 -54.6608 16.4684 -34.1435 -55.8892 225.894 -24.0893 ENERGY: 443200 2730.4359 11925.2508 6264.8503 241.5558 -122381.3409 1603.7253 714.9018 0.0000 30854.6582 -68045.9629 300.4580 -67834.5744 -67824.5358 298.9420 -7.3549 6.1998 455303.9037 -16.9210 -15.4569 PRESSURE: 443250 23.398 385.182 -100.271 30.9101 235.047 192.092 9.83555 -137.792 -123.938 GPRESSURE: 443250 5.51354 336.618 -102.131 -105.048 290.994 309.816 -32.527 -169.646 -93.8769 PRESSAVG: 443250 38.4967 59.7863 -92.111 -222.61 -16.9487 218.47 -67.1475 46.2602 -113.631 GPRESSAVG: 443250 38.3173 49.4698 -85.1497 -224.492 -18.1341 222.083 -68.6557 40.8997 -107.409 ENERGY: 443250 2812.6978 11830.8943 6258.2410 252.3555 -122338.6641 1593.5359 726.2391 0.0000 30720.6121 -68144.0882 299.1527 -67932.1050 -67925.0342 298.5337 44.8357 67.5434 454878.2241 -30.6943 -29.0753 TCL: membrane dimensions at step 192300: {16.4355660473 -15.3139606259} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 20911 21124 21280 21766 22450 23473 23800 24184 25804 25852 25921 26512 27235 28159 28861 28984 30702 30945 32819 34717 34789 36642 40486 40900 41395 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 5323 5809 9906 9939 10101 10350 10371 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15057 15066 15102 15186 15288 15315 15357 15387 15471 15486 15489 15615 15825 15987 16026 16068 16077 16083 19030 19060 19195 19234 19333 19411 19558 19627 19678 19834 20764 21346 22462 24229 24979 25849 26110 26527 26746 27346 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40264 44842 45217 TCL: Reassign waters to push at step: 192300 PRESSURE: 443300 -550.741 -325.412 -149.586 -417.633 144.221 268.871 207.702 -190.023 -22.5104 GPRESSURE: 443300 -431.157 -163.324 -138.781 -244.742 196.634 348.503 122.386 -238.471 -82.0271 PRESSAVG: 443300 82.3743 -45.9071 -307.934 -311.44 9.39379 252.202 -33.7863 -165.281 133.866 GPRESSAVG: 443300 84.5138 -23.7867 -312.962 -311.95 11.6699 250.751 -37.3106 -152.339 127.806 ENERGY: 443300 2687.4843 11961.9495 6310.1831 258.7058 -122317.0514 1589.5778 721.6874 0.0000 30654.3187 -68133.1448 298.5072 -67917.3364 -67927.2270 297.7499 -143.0103 -105.5167 455986.5101 75.2113 74.6632 PRESSURE: 443350 -220.151 208.586 -235.961 129.215 402.173 353.444 -221.328 -166.719 15.1062 GPRESSURE: 443350 -142.255 75.7208 -201.593 105.383 386.334 280.357 -233.694 -125.303 8.32979 PRESSAVG: 443350 -6.30549 67.4605 -157.982 -0.503218 42.8773 247.426 68.117 -248.689 20.0898 GPRESSAVG: 443350 -1.0462 64.0804 -160.816 6.59059 38.3115 259.157 67.2127 -256.755 25.2387 ENERGY: 443350 2766.9850 11869.0244 6303.5994 252.1980 -122514.0771 1804.3801 723.2846 0.0000 30812.7503 -67981.8552 300.0500 -67770.8575 -67763.2752 299.0378 65.7095 84.1362 455368.3270 18.8872 20.8347 LDB: TIME 5417.54 LOAD: AVG 2.61593 MAX 2.71163 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693559 LDB: TIME 5417.55 LOAD: AVG 2.61593 MAX 2.66729 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.693559 TCL: membrane dimensions at step 192400: {16.4738367672 -15.3896339522} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 21124 21280 21766 22450 23473 23800 24184 25804 25852 25921 26512 27235 28159 28861 28984 30702 30834 30867 30945 32819 34717 34789 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 5323 5662 5809 9906 9939 10122 10350 10371 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15057 15066 15102 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19195 19234 19333 19411 19558 19627 19678 19834 20764 21346 22462 24229 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38677 38833 39331 39643 39829 39946 40264 44932 45217 TCL: Reassign waters to push at step: 192400 PRESSURE: 443400 382.055 -114.693 230.121 -61.3839 -353.68 232.079 -38.0572 -377.043 -323.672 GPRESSURE: 443400 285.971 8.22172 332.936 1.68504 -280.395 413.161 -14.4436 -396.872 -229.601 PRESSAVG: 443400 -4.94972 160.695 171.846 156.759 1.69188 406.363 -34.4181 -183.631 22.336 GPRESSAVG: 443400 -16.0162 151.886 172.35 142.123 8.78271 400.792 -23.8941 -178.728 31.3636 ENERGY: 443400 2715.7407 11887.0783 6313.5504 253.9897 -122017.4937 1520.9546 729.1265 0.0000 30781.8903 -67815.1631 299.7494 -67598.2616 -67611.6795 298.8609 -98.4323 -74.6751 455899.3944 6.3594 8.0434 PRESSURE: 443450 -333.685 56.2473 188.959 191.824 -7.10457 336.712 106.277 221.608 68.5721 GPRESSURE: 443450 -325.304 -96.758 30.281 103.009 67.8347 298.556 145.744 197.874 25.442 PRESSAVG: 443450 -14.0688 -18.0064 180.763 68.3514 28.5229 466.688 25.3742 66.4019 -67.1468 GPRESSAVG: 443450 -11.16 -9.39514 176.623 72.3495 32.6318 464.71 13.5851 63.4095 -73.7148 ENERGY: 443450 2727.3108 12079.7905 6293.8165 250.8756 -122049.9801 1555.0556 714.1728 0.0000 30671.1916 -67757.7666 298.6715 -67541.8133 -67549.3257 299.7097 -90.7392 -77.3423 456246.0403 -17.5642 -17.4144 TCL: membrane dimensions at step 192500: {16.5064053525 -15.4437607917} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 21124 21280 21766 22450 23473 23800 24184 25717 25804 25852 25921 26512 27235 28159 28861 28984 30702 30834 30867 30945 32819 34717 34789 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5323 5662 5809 9906 10122 10350 10371 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 15825 16026 16068 16077 16083 19030 19060 19195 19234 19333 19411 19558 19627 19678 19819 19834 20764 21346 22462 24127 24229 24487 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38545 38677 38833 39331 39643 39829 39946 40264 44932 45217 46891 TCL: Reassign waters to push at step: 192500 PRESSURE: 443500 153.082 -23.815 110.757 -309.619 219.455 322.754 209.516 571.289 89.7108 GPRESSURE: 443500 69.8166 -85.9612 149.15 -347.571 295.683 321.316 292.95 482.359 169.72 PRESSAVG: 443500 -57.4092 -15.9222 -15.2618 -34.2014 -87.9203 198.066 -26.579 311.135 47.5176 GPRESSAVG: 443500 -59.679 -25.7934 -16.5887 -34.6373 -89.201 200.204 -23.5882 315.353 50.4776 TIMING: 443500 CPU: 5411.46, 0.0281975/step Wall: 5411.46, 0.0281975/step, 0.458209 hours remaining, 87858 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 443500 2769.2401 11891.5597 6331.2022 246.7790 -122323.4092 1976.1510 725.2028 0.0000 30641.4873 -67741.7872 298.3822 -67528.9184 -67524.2438 299.3717 154.0824 178.4066 456507.4351 -32.6040 -32.8008 PRESSURE: 443550 -270.437 -231.588 -184.488 -687.61 -136.002 -427.733 43.3822 -207.482 -409.268 GPRESSURE: 443550 -180.228 -74.7584 -425.926 -668.064 -155.543 -473.345 -7.72244 -190.528 -361.344 PRESSAVG: 443550 -11.794 74.221 -122.787 -368.154 -27.8447 -198.593 69.3916 99.8543 -54.8603 GPRESSAVG: 443550 -12.4283 86.0677 -115.648 -363.536 -27.1797 -206.067 57.3052 104.079 -53.0352 ENERGY: 443550 2854.4241 11891.9008 6319.5430 250.3078 -122306.6776 1808.3140 718.7900 0.0000 30684.0184 -67779.3795 298.7964 -67565.8328 -67562.9120 299.8859 -271.9021 -232.3717 456531.2711 -31.4997 -30.8811 TCL: membrane dimensions at step 192600: {16.5071958454 -15.4391566402} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19528 19711 19822 19981 20911 21124 21280 21766 22450 23473 23800 24184 25804 25852 25921 26512 27235 28159 28984 30702 30834 30867 30945 32819 34717 36642 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 5662 5809 9906 10350 10371 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 15825 16026 16068 16077 16083 19030 19060 19195 19234 19333 19411 19558 19627 19678 19834 20764 21346 22462 24127 24229 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34762 34780 36588 36657 36723 36850 37558 37852 38086 38545 38677 38833 39331 39643 39829 39946 40090 40264 45217 TCL: Reassign waters to push at step: 192600 PRESSURE: 443600 -324.526 190.099 -141.958 161.389 692.409 341.903 -82.2805 -10.178 536.151 GPRESSURE: 443600 -113.902 163.047 -211.614 -14.47 635.551 81.9413 -79.8363 -170.584 415.019 PRESSAVG: 443600 15.5039 86.3727 37.0033 -141.462 -38.2742 62.4708 207.263 -46.2262 27.6824 GPRESSAVG: 443600 24.755 82.9186 18.8832 -144.135 -42.6829 75.977 226.585 -49.9595 22.3213 ENERGY: 443600 2724.0691 12012.9402 6283.1519 244.5715 -122157.6835 1681.1319 699.6303 0.0000 30790.8759 -67721.3127 299.8369 -67504.1634 -67514.5751 298.8563 301.3447 312.2227 456382.5870 1.6374 1.4645 PRESSURE: 443650 -159.239 -88.837 0.813746 187.489 402.501 -88.1147 1.21349 -255.268 -407.851 GPRESSURE: 443650 -329.199 84.4948 77.8124 275.182 436.635 -113.6 -6.42199 -203.367 -190.452 PRESSAVG: 443650 15.6067 168.813 -78.4944 295.961 102.162 175.348 -104.856 -153.094 -68.0135 GPRESSAVG: 443650 10.3088 188.963 -64.2811 279.47 98.543 161.565 -119.598 -153.315 -66.929 ENERGY: 443650 2710.2269 11963.0730 6287.2404 260.5892 -121931.5338 1463.3370 714.1430 0.0000 30716.4569 -67816.4674 299.1123 -67601.1409 -67602.4677 299.4487 -54.8631 -27.6720 456777.1725 16.5851 13.9743 TCL: membrane dimensions at step 192700: {16.508846185 -15.4654419436} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15240 15324 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 21124 21280 21766 22450 23473 23800 24184 25804 25852 25921 26512 27235 28159 28984 30702 30867 30945 32819 34717 34789 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 5662 5809 9906 10350 10371 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15066 15102 15288 15357 15387 15471 15486 15489 15513 15603 15615 15825 16026 16068 16077 16083 19030 19060 19147 19195 19234 19411 19450 19558 19627 19678 19819 19834 20764 21346 22462 23392 24127 24229 24979 25849 26110 26515 26527 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 34762 34780 36588 36657 36723 36850 37558 37852 38086 38677 38833 39643 39829 39946 40090 40264 43846 44842 45217 45634 TCL: Reassign waters to push at step: 192700 PRESSURE: 443700 -504.658 -169.558 -243.43 133.713 -435.91 -236.568 -56.5105 88.3129 -194.087 GPRESSURE: 443700 -464.537 -293.292 -133.459 87.3585 -371.709 -344.94 -150.492 150.574 -194.445 PRESSAVG: 443700 -45.3979 -105.185 -120.259 221.682 53.9748 56.9807 -20.6766 143.991 37.4244 GPRESSAVG: 443700 -44.6278 -122.311 -117.136 233.925 53.3483 46.0104 -18.9175 157.299 35.4488 ENERGY: 443700 2706.9102 11972.2034 6325.6182 229.9106 -121944.6588 1584.5904 715.4545 0.0000 30683.7474 -67726.2242 298.7937 -67510.6742 -67514.9381 299.4978 -378.2181 -343.5636 457451.5384 15.3337 14.7231 PRESSURE: 443750 171.877 163.304 -6.29097 132.751 -97.0013 95.5759 102.108 452.576 -276.311 GPRESSURE: 443750 239.323 354.446 -97.7078 78.914 -146.797 298.866 154.39 395.342 -244.635 PRESSAVG: 443750 51.8316 -87.7198 -52.8388 91.2237 -42.7917 -91.1367 78.5802 254.885 52.9812 GPRESSAVG: 443750 50.2043 -91.2532 -58.9314 91.9866 -48.5666 -76.7053 72.4358 253.142 51.818 ENERGY: 443750 2767.4822 12021.8698 6293.5957 245.3019 -122332.3327 1889.0470 722.1736 0.0000 30674.2416 -67718.6208 298.7012 -67503.1081 -67505.8953 299.2155 -67.1451 -50.7030 456883.5568 20.6737 17.8186 TCL: membrane dimensions at step 192800: {16.525736909 -15.4034188454} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 21124 21280 21766 22450 23473 23800 24184 25804 25852 25921 26512 27235 28159 28861 28984 30702 30834 30867 30945 32819 34621 34717 34789 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5587 5662 5809 9906 10350 10371 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15066 15288 15357 15387 15471 15486 15489 15513 15603 15615 15825 16026 16068 16077 19030 19060 19195 19234 19411 19450 19558 19627 19678 19744 19834 20764 21346 22462 24229 24487 24979 25849 26110 26515 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38677 38833 39643 39829 39946 40090 40264 44842 45217 45634 TCL: Reassign waters to push at step: 192800 PRESSURE: 443800 -17.2519 278.351 -327.581 32.7945 134.455 26.3379 -182.357 -45.1469 714.164 GPRESSURE: 443800 101.637 139.578 -271.506 -4.39009 142.701 -14.2651 -51.4053 39.9604 698.474 PRESSAVG: 443800 -86.9144 136.152 47.9046 -55.842 -29.57 171.617 160.86 332.232 13.4744 GPRESSAVG: 443800 -83.5316 142.311 40.6965 -46.9631 -26.2314 166.942 164.97 323.843 6.0573 ENERGY: 443800 2767.9029 12080.0268 6334.2687 233.9721 -122366.8007 1977.6058 721.8556 0.0000 30679.8061 -67571.3627 298.7554 -67356.0370 -67358.4408 300.0459 277.1222 314.2709 456616.6037 -34.3367 -34.5686 PRESSURE: 443850 139.595 299.842 172.503 172.341 -286.211 472.564 237.567 -42.4479 65.8137 GPRESSURE: 443850 8.21315 388.798 187.079 67.933 -114.601 513.779 220.888 -212.79 136.686 PRESSAVG: 443850 15.7905 174.898 33.8285 -4.85826 -44.4512 196.756 145.525 -59.346 -31.9149 GPRESSAVG: 443850 10.8475 171.229 38.8332 -21.9807 -41.0295 195.371 142.691 -60.0004 -23.1713 ENERGY: 443850 2777.4581 12015.4202 6303.7741 227.8779 -122392.4102 1861.9168 714.9185 0.0000 30809.1285 -67681.9162 300.0147 -67465.6898 -67471.2572 299.8597 -26.9342 10.0994 456657.1719 -20.1919 -17.7844 TCL: membrane dimensions at step 192900: {16.4765467657 -15.3512164848} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14982 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20071 20485 21124 21280 21766 22450 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30834 30945 32819 34621 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5809 9906 9939 10350 10383 10461 10509 10545 10590 10596 10698 10818 10821 14913 14949 14994 15057 15066 15288 15357 15387 15471 15486 15489 15513 15615 15825 16026 16068 16077 19030 19060 19147 19195 19234 19411 19558 19627 19678 19744 19819 19834 20764 21346 22462 24229 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38677 38833 39643 39829 39946 40090 40264 44842 45217 45634 TCL: Reassign waters to push at step: 192900 PRESSURE: 443900 -542.11 224.156 295.611 238.324 -233.421 156.932 206.805 -314.173 -142.143 GPRESSURE: 443900 -445.599 214.856 184.622 189.677 -206.428 104.312 147.222 -295.048 -199.63 PRESSAVG: 443900 -41.2929 54.1478 -68.615 24.8689 -1.66253 311.718 -29.8861 -272.912 11.6526 GPRESSAVG: 443900 -44.2685 53.9658 -58.9146 35.7697 1.03636 306.753 -39.6891 -270.917 14.3423 ENERGY: 443900 2777.3644 12046.1281 6345.6635 254.9375 -122094.1831 1508.5525 719.0880 0.0000 30785.4543 -67656.9947 299.7841 -67442.6860 -67440.7451 300.1168 -305.8913 -283.8859 456947.9780 -10.4343 -9.6299 PRESSURE: 443950 522.983 28.462 -212.455 101.837 320.864 -114.961 -105.856 -160.359 207.015 GPRESSURE: 443950 474.419 59.3902 -173.743 29.5952 294.15 -93.5646 -28.0308 -301.867 318.991 PRESSAVG: 443950 -10.8014 152.08 -104.25 204.674 93.7724 92.7247 -136.315 -175.049 41.8241 GPRESSAVG: 443950 -14.8817 157.467 -109.708 189.849 94.1018 98.4212 -130.593 -188.15 46.8695 ENERGY: 443950 2749.9749 11984.8458 6289.2420 232.2614 -122421.5595 1802.7274 719.0243 0.0000 30978.5419 -67664.9419 301.6644 -67451.4557 -67448.5419 300.1461 350.2873 362.5200 456412.3351 41.5984 42.0299 TCL: membrane dimensions at step 193000: {16.5239419208 -15.3298264924} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14982 15240 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20071 20485 21124 21280 21766 22450 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30834 30945 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5662 5809 9855 9906 10350 10371 10383 10461 10509 10545 10590 10596 10623 10698 10818 10821 10896 14913 14949 14994 15066 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19834 20764 21346 22462 24229 24979 25849 26110 26515 26527 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38545 38677 39829 39946 40090 40264 45217 45634 TCL: Reassign waters to push at step: 193000 PRESSURE: 444000 843.788 -76.9635 -266.206 10.5076 -614.632 -197.33 124.915 23.9953 336.167 GPRESSURE: 444000 745.134 -24.2864 -337.561 84.7348 -489.028 -216.187 319.728 101.615 360.594 PRESSAVG: 444000 1.43957 -233.791 -250.676 -175.843 -50.9064 4.31404 -19.5154 128.846 69.6457 GPRESSAVG: 444000 0.476291 -239.144 -255.825 -161.152 -41.0845 1.56736 -4.61485 149.638 65.3285 TIMING: 444000 CPU: 5425.48, 0.0280356/step Wall: 5425.48, 0.0280356/step, 0.451685 hours remaining, 88002 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 444000 2677.2771 11900.1787 6301.7211 248.2769 -121948.5350 1578.5611 718.2011 0.0000 30829.6035 -67694.7155 300.2141 -67483.3849 -67471.4408 299.6874 188.4409 205.5670 457275.1603 6.7263 8.2401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 444000 WRITING COORDINATES TO DCD FILE AT STEP 444000 WRITING COORDINATES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 444050 -93.316 -60.6682 -36.6093 -161.882 2.06941 348.713 309.84 414.326 -439.048 GPRESSURE: 444050 -62.554 -97.3452 -169.247 -246.472 88.1366 385.839 371.092 386.61 -457.654 PRESSAVG: 444050 81.3049 120.232 -379.457 117.457 31.3333 126.016 47.7282 315.07 -15.4639 GPRESSAVG: 444050 82.0241 115.777 -365.767 108.906 30.4009 118.81 21.8854 311.249 -11.7354 ENERGY: 444050 2805.3381 11861.4398 6326.9287 253.8368 -122138.8429 1629.0683 739.3409 0.0000 30857.4500 -67665.4402 300.4852 -67450.8889 -67450.5705 299.2619 -176.7649 -144.0237 457206.9966 32.3914 33.5632 TCL: membrane dimensions at step 193100: {16.5568989069 -15.3309169305} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14982 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20071 20485 21124 21280 21766 22450 23473 23800 24184 25804 25852 26512 27235 27916 28159 28984 30702 30945 32819 34621 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4948 4966 5068 5113 5662 9876 9906 10350 10383 10461 10545 10590 10596 10614 10617 10623 10698 10818 10821 10896 14913 14949 14994 15066 15288 15357 15387 15471 15486 15489 15513 15615 15825 16026 16068 16077 19030 19060 19147 19195 19234 19411 19558 19627 19678 19834 20764 21346 22462 24229 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38677 38833 39643 39829 39946 40090 40264 44842 TCL: Reassign waters to push at step: 193100 PRESSURE: 444100 339.438 106.632 331.214 -90.4577 207.726 -205.752 194.967 -79.2379 174.845 GPRESSURE: 444100 357.924 157.446 281.098 20.7706 364.63 -132.478 187.327 -193.009 107.547 PRESSAVG: 444100 10.5822 105.958 60.3216 -54.2074 43.8831 -21.4203 197.756 46.8168 -140.703 GPRESSAVG: 444100 14.0964 102.33 54.3007 -41.9746 44.8087 -7.20972 220.332 54.0198 -143.992 ENERGY: 444100 2723.0301 12041.6140 6310.2131 236.2752 -122224.3313 1735.5095 732.2549 0.0000 30870.4126 -67575.0220 300.6115 -67359.7831 -67362.8831 299.6175 240.6696 276.7005 456884.6911 -28.7459 -28.3623 PRESSURE: 444150 -473.912 -47.0429 302.598 -125.815 -5.87845 -226.405 162.405 -388.323 -182.999 GPRESSURE: 444150 -409.537 15.2896 216.186 -143.493 45.2291 -316.441 184.153 -463.765 -173.067 PRESSAVG: 444150 6.28101 168.745 141.658 -18.518 17.155 -180.279 57.0648 -176.272 -34.8206 GPRESSAVG: 444150 3.43797 179.99 129.598 -20.5343 13.9002 -193.163 56.2345 -188.377 -25.2315 ENERGY: 444150 2756.1543 12034.3924 6321.8425 249.3719 -122421.0566 1861.6678 703.5282 0.0000 30977.1348 -67516.9647 301.6507 -67305.4217 -67293.5367 300.7533 -220.9297 -179.1248 456980.9685 -3.7949 -2.6311 TCL: membrane dimensions at step 193200: {16.564023378 -15.3324075038} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5968 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15264 15324 15345 15462 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20071 21124 21280 21766 22450 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30834 30945 32819 34621 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4582 4585 4624 4651 4681 4771 4948 4966 5068 5113 5158 5200 5662 9855 9906 10350 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 10896 14913 14949 14994 15057 15066 15102 15288 15357 15387 15471 15486 15489 15615 15825 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19834 20764 21346 22462 24127 24229 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38677 38833 39643 39829 39946 40090 40264 45217 45634 TCL: Reassign waters to push at step: 193200 PRESSURE: 444200 59.212 -5.06936 106.717 320.825 177.392 213.717 91.0855 171.642 -128.183 GPRESSURE: 444200 84.9582 -143.568 131.571 308.398 201.638 200.121 123.787 176.773 -88.9301 PRESSAVG: 444200 -172.745 10.7336 198.75 165.947 -76.883 -87.425 102.75 -191.014 -36.4339 GPRESSAVG: 444200 -171.132 3.04884 212.816 175.592 -74.5271 -80.6039 99.337 -191.989 -35.4537 ENERGY: 444200 2729.7726 12070.7453 6293.7804 232.9091 -121988.7938 1542.9867 733.7950 0.0000 30818.9373 -67565.8676 300.1102 -67350.6886 -67351.8318 300.1340 36.1403 65.8888 457058.0083 -95.3539 -93.7044 PRESSURE: 444250 -121.257 40.2472 16.1009 199.785 -787.619 548.222 184.185 617.363 541.175 GPRESSURE: 444250 -45.6141 -98.8917 -13.8758 176.977 -678.464 579.558 117.49 381.073 425.498 PRESSAVG: 444250 61.0569 -184.562 115.286 79.2708 -29.5824 89.8925 233.974 101.28 21.5448 GPRESSAVG: 444250 69.3741 -185.506 113.808 68.0698 -33.6 87.6276 222.471 103.362 15.8263 ENERGY: 444250 2745.5094 12015.0957 6326.6994 246.7347 -121930.4382 1536.3673 738.5898 0.0000 30782.4514 -67538.9904 299.7549 -67321.7549 -67327.3739 300.2571 -122.5671 -99.5266 456397.0893 17.6731 17.2001 TCL: membrane dimensions at step 193300: {16.5681257102 -15.307757832} TCL: Waters to push Up: 4453 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14982 15264 15324 15345 15462 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19300 19390 19711 19981 20071 21124 21280 21766 22450 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30834 30945 32819 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4966 5113 5158 5200 5323 5662 9855 9906 10188 10350 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14994 15057 15066 15102 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19834 20764 21346 22462 24127 24229 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 44842 45217 45634 TCL: Reassign waters to push at step: 193300 PRESSURE: 444300 217.785 -2.12768 224.368 -204.596 -151.943 379.191 178.486 393.665 -280.925 GPRESSURE: 444300 114.366 11.0943 212.894 -126.919 -49.9815 390.253 71.6014 274.153 -215.71 PRESSAVG: 444300 -52.0017 -68.3787 -121.138 -94.1467 -100.086 345.815 -64.1529 374.479 -100.012 GPRESSAVG: 444300 -59.9932 -70.1857 -127.26 -91.9088 -91.5964 339.145 -54.2264 367.922 -100.208 ENERGY: 444300 2762.1590 12020.1604 6296.4571 246.9694 -121762.1404 1445.3331 743.6158 0.0000 30694.3347 -67553.1111 298.8968 -67340.6721 -67328.4750 300.1528 -71.6943 -50.4419 456957.9120 -84.0332 -83.9326 PRESSURE: 444350 -269.165 257.917 265.706 63.1612 141.359 199.242 184.855 225.72 -167.645 GPRESSURE: 444350 -215.539 174.285 316.371 58.279 5.09731 139.122 179.809 211.719 -40.183 PRESSAVG: 444350 19.5225 31.6506 133.844 -225.58 136.971 378.665 35.6834 421.073 194.855 GPRESSAVG: 444350 18.7965 33.798 134.298 -218.613 133.728 383.743 31.7754 419.839 203.353 ENERGY: 444350 2732.7196 12063.0515 6299.3279 252.2943 -121934.9477 1442.7433 734.0356 0.0000 30794.8894 -67615.8860 299.8760 -67401.0657 -67397.5547 299.8607 -98.4839 -83.5415 457317.8617 117.1162 118.6258 TCL: membrane dimensions at step 193400: {16.6125133114 -15.3030240423} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15264 15345 15462 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19528 19711 19981 21124 21280 21766 22450 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30834 30945 32819 34717 34789 36642 36720 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 5323 5662 9906 9939 10350 10383 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 14994 15066 15102 15288 15357 15387 15471 15486 15489 15513 15615 15987 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19819 19834 20764 21346 22462 24229 24979 25849 26110 26527 26746 27346 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36850 37558 37852 38086 38197 38497 38545 38677 38833 39643 39829 39946 40090 40264 44842 45217 45634 TCL: Reassign waters to push at step: 193400 PRESSURE: 444400 274.781 -7.85614 158.33 34.3794 425.712 -69.6176 172.861 -64.8584 -7.27147 GPRESSURE: 444400 326.137 -8.31542 137.924 -24.9093 490.428 -217.593 264.408 -144.94 -43.3276 PRESSAVG: 444400 20.1874 137.33 53.5703 75.8847 -10.7399 -24.9013 40.1902 -24.654 56.9376 GPRESSAVG: 444400 20.3399 144.596 45.9036 55.0466 -11.4807 -36.3527 42.5378 -15.4355 60.4371 ENERGY: 444400 2719.1620 11971.4933 6326.3532 246.1657 -122122.8187 1679.0743 711.3699 0.0000 30767.0258 -67702.1744 299.6047 -67481.8442 -67502.1895 299.8584 231.0739 257.7458 456810.8440 22.1284 23.0987 PRESSURE: 444450 -205.666 159.915 104.628 379.916 -373.41 -287.167 183.583 -173.853 364.894 GPRESSURE: 444450 -144.369 218.611 -12.1109 517.639 -332.611 -208.875 178.463 -210.485 341.431 PRESSAVG: 444450 -23.363 67.9402 36.6324 164.288 -105.631 -198.942 88.1851 -156.024 -86.5549 GPRESSAVG: 444450 -20.7681 54.0376 34.2754 175.133 -112.124 -193.311 96.0538 -166.688 -87.3656 ENERGY: 444450 2686.6943 12059.5093 6292.0804 254.1093 -121889.6360 1458.5880 739.6194 0.0000 30810.9930 -67588.0423 300.0328 -67373.9508 -67368.4690 299.9348 -71.3943 -45.1832 456780.4161 -71.8497 -73.4192 TCL: membrane dimensions at step 193500: {16.6867201136 -15.3066841372} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15324 15345 15462 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 21124 21280 21766 22450 23452 23473 23800 24184 25804 25852 26512 27235 27940 28159 28984 30702 30834 30945 32819 34717 36642 36720 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 9906 9939 10350 10383 10455 10461 10509 10545 10590 10596 10617 10623 10698 10818 10821 10896 14913 14949 14994 15066 15093 15288 15357 15387 15471 15486 15489 15513 15603 15615 15825 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19834 20764 21346 22462 24229 24979 25393 25849 26110 26515 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38545 38677 39643 39829 39946 40090 40264 44842 45217 TCL: Reassign waters to push at step: 193500 PRESSURE: 444500 -250.037 186.705 -143.227 362.267 -419.72 224.628 -98.0221 -108.98 -648.806 GPRESSURE: 444500 -206.431 187.264 -85.5533 256.84 -489.925 337.939 -310.687 -189.361 -559.936 PRESSAVG: 444500 50.0668 -32.2395 -53.7482 202.865 51.4206 106.007 5.44186 -10.9222 42.6826 GPRESSAVG: 444500 57.1934 -12.3085 -51.699 189.478 52.1713 100.342 -18.3096 -0.817809 37.9278 TIMING: 444500 CPU: 5439.54, 0.0281248/step Wall: 5439.54, 0.0281248/step, 0.449215 hours remaining, 87852 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 444500 2812.5315 12070.1084 6283.9797 238.3371 -122129.4463 1693.8917 726.5894 0.0000 30744.4751 -67559.5334 299.3851 -67345.4976 -67341.6745 299.9611 -439.5211 -418.7641 457059.7764 48.0567 49.0975 PRESSURE: 444550 116.551 31.1651 5.7178 -66.8181 -112.048 -23.4254 -103.92 -204.292 459.393 GPRESSURE: 444550 72.3662 18.298 -1.37741 -47.8009 -32.6199 118.306 85.3827 -223.585 528.134 PRESSAVG: 444550 -48.8179 -86.012 -218.189 -54.1136 -15.3783 136.42 -237.995 -118.224 44.9043 GPRESSAVG: 444550 -56.6836 -91.3503 -215.812 -46.7378 -12.4845 141.055 -220.41 -120.765 46.24 ENERGY: 444550 2700.4797 11926.0467 6322.5634 237.0326 -122023.7549 1699.7858 709.9522 0.0000 30908.3577 -67519.5366 300.9810 -67307.8025 -67294.0544 300.0556 154.6322 189.2935 457030.2963 -6.4306 -7.6427 TCL: membrane dimensions at step 193600: {16.6821132381 -15.2958332084} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15324 15345 15462 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19636 19711 19981 20485 21124 21280 21766 22450 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30834 30945 32819 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 9876 9906 10350 10383 10461 10545 10590 10596 10614 10617 10698 10818 10821 14913 14949 14994 15066 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19834 20764 21346 22462 24229 24487 24979 25849 26110 26527 26746 27346 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38545 38677 38833 39643 39829 39946 40090 40264 44842 45217 TCL: Reassign waters to push at step: 193600 PRESSURE: 444600 617.992 -159.581 325.339 -444.285 -584.088 -91.4105 -31.9761 108.037 387.474 GPRESSURE: 444600 612.229 -25.3698 344.032 -476.81 -430.863 -50.8307 -58.7875 51.5202 294.192 PRESSAVG: 444600 -4.06742 81.1787 185.146 -99.0888 -58.7666 14.1503 -70.1652 38.2736 23.6121 GPRESSAVG: 444600 -9.81592 87.266 188.36 -105.138 -60.4406 20.8093 -68.1639 33.9441 25.805 ENERGY: 444600 2794.6597 12109.1453 6310.5351 263.6747 -121897.7147 1556.5917 720.9263 0.0000 30602.2001 -67539.9818 297.9996 -67321.9460 -67332.7915 299.4162 140.4594 158.5193 457154.3038 -13.0740 -14.8172 PRESSURE: 444650 468.092 398.818 -132.938 233.725 -309.698 -130.697 -283.04 219.572 -307.617 GPRESSURE: 444650 452.683 170.583 5.29354 200.809 -311.831 -37.777 -296.891 98.6438 -176.686 PRESSAVG: 444650 2.66201 197.353 219.027 -68.0751 -27.4923 -124.592 -54.7483 157.844 -93.7392 GPRESSAVG: 444650 4.46294 180.475 217.831 -68.8011 -26.0353 -126.239 -55.2514 164.056 -97.3664 ENERGY: 444650 2742.4031 12058.3797 6282.2820 243.8704 -122054.4434 1663.0431 716.0915 0.0000 30749.0552 -67599.3184 299.4297 -67383.0181 -67388.5102 299.2657 -49.7412 -11.9445 456656.7636 -39.5232 -39.6462 TCL: membrane dimensions at step 193700: {16.634398215 -15.3061222423} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9927 9942 9987 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15324 15345 15462 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19981 20485 21124 21280 21766 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30867 30945 32708 32819 34717 34789 36642 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 9906 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15066 15288 15357 15387 15471 15486 15489 15603 15615 15825 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19834 20764 21346 22462 24229 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40264 44842 45217 45253 45634 TCL: Reassign waters to push at step: 193700 PRESSURE: 444700 -313.773 -279.302 135.621 -6.59611 -751.234 287.516 361.217 216.116 -205.008 GPRESSURE: 444700 -345.901 -335.253 136.932 91.3755 -696.969 222.478 324.733 189.104 -149.39 PRESSAVG: 444700 -64.834 -45.0081 -169.003 0.637763 44.0718 60.1224 -63.3102 158.241 -12.3034 GPRESSAVG: 444700 -59.5831 -37.6581 -167.97 14.3204 37.097 64.4615 -69.4046 158.487 -11.7904 ENERGY: 444700 2802.4265 12014.8157 6271.5879 266.8771 -121544.4103 1253.0917 724.3163 0.0000 30666.8405 -67544.4545 298.6291 -67327.4597 -67334.8656 299.1912 -423.3382 -397.4199 457425.2641 -11.0218 -11.4255 PRESSURE: 444750 275.974 -87.5926 -67.7149 410.186 -769.654 108.093 197.687 -270.916 105.393 GPRESSURE: 444750 318.969 -308.454 -232.122 279.553 -697.002 161.824 339.833 -246.732 84.1395 PRESSAVG: 444750 -49.1001 -182.691 -98.4142 254.33 -113.331 231.704 125.271 -18.1891 61.5349 GPRESSAVG: 444750 -53.1711 -186.67 -103.805 254.103 -111.758 239.031 134.405 -24.8504 57.1513 ENERGY: 444750 2693.8844 11966.2102 6283.7452 252.1389 -121752.8857 1431.7684 728.7215 0.0000 30886.4821 -67509.9350 300.7679 -67296.6504 -67288.2243 299.7826 -129.4291 -97.9643 457693.9911 -33.6321 -35.9259 TCL: membrane dimensions at step 193800: {16.5819646721 -15.2465320982} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 21124 21280 21766 22450 23452 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30834 30867 30945 32819 34717 34789 36642 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 9876 9906 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 15066 15288 15357 15387 15471 15486 15489 15513 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 20764 21346 22462 24229 24979 25456 25849 26110 26527 26746 27346 28519 28618 30876 30882 30885 32807 34726 34732 34780 36588 36657 36850 37558 37852 38086 38197 38497 38545 38677 38833 39643 39829 39946 40090 40264 45634 TCL: Reassign waters to push at step: 193800 PRESSURE: 444800 102.861 130.238 -105.129 143.801 295.277 196.332 -98.0345 -154.962 -158.648 GPRESSURE: 444800 82.6181 94.9298 -119.07 257.31 355.245 137.708 -98.8509 -100.45 -66.9576 PRESSAVG: 444800 13.9071 -6.23467 -48.0345 299.251 4.91172 116.544 94.905 -294.675 19.1623 GPRESSAVG: 444800 13.2985 -4.58501 -49.6671 297.83 11.5683 100.98 83.4019 -285.047 12.2079 ENERGY: 444800 2718.5285 12001.6784 6320.9794 236.2780 -122236.7987 1912.0415 723.5740 0.0000 30938.5416 -67385.1774 301.2749 -67167.0199 -67176.9215 300.9819 79.8300 123.6351 457115.5471 12.6604 12.3582 PRESSURE: 444850 173.401 424.169 634.878 -52.8126 284.554 -87.8993 334.527 -364.277 394.329 GPRESSURE: 444850 263.203 404.444 499.199 -158.701 299.434 17.037 447.512 -256.43 432.231 PRESSAVG: 444850 -47.6648 300.59 145.094 27.0124 11.1548 88.7709 1.4881 -202.429 -17.3099 GPRESSAVG: 444850 -49.385 305.907 144.412 30.1555 0.44077 93.4277 6.53523 -206.47 -6.78827 ENERGY: 444850 2709.7518 12059.5072 6335.3230 239.4790 -122115.5504 1667.1577 706.8021 0.0000 30885.8230 -67511.7067 300.7615 -67294.6135 -67297.3077 301.1737 284.0946 331.6226 457419.9755 -17.9400 -18.5775 TCL: membrane dimensions at step 193900: {16.5931441454 -15.2128383702} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19822 19981 21124 21280 21766 22450 23473 23800 24184 25717 25804 25852 26512 27235 27940 28159 28984 30702 30834 30867 30945 32819 34621 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 5662 9906 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 15057 15066 15288 15357 15387 15471 15486 15489 15513 15522 15615 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 20764 21346 22462 24229 24979 25456 25849 26110 26527 26746 27346 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38545 38677 38833 39643 39829 39946 40090 40264 44842 45217 45274 45634 TCL: Reassign waters to push at step: 193900 PRESSURE: 444900 -402.44 338.38 -388.197 -33.9132 -54.6424 101.893 -457.637 76.9675 139.064 GPRESSURE: 444900 -385.302 353.896 -244.67 -149.471 27.5032 52.8791 -390.562 125.461 98.1937 PRESSAVG: 444900 4.08681 289.126 107.253 -176.268 -80.55 168.286 -111.13 16.9189 44.5611 GPRESSAVG: 444900 6.40086 290.78 104.792 -188.796 -74.9334 166.88 -111.991 16.3416 36.1044 ENERGY: 444900 2746.1608 12012.6380 6300.5710 252.3844 -122189.7099 1797.7152 716.5620 0.0000 30831.1656 -67532.5129 300.2293 -67319.4505 -67304.7957 299.9943 -106.0059 -86.5350 457373.5357 -10.6341 -10.8094 PRESSURE: 444950 177.046 10.0453 -208.307 27.6069 -13.6796 -192.995 -113.113 -21.9531 -146.91 GPRESSURE: 444950 294.525 112.749 -270.887 176.456 -37.5633 -190.75 -44.1668 1.54578 -193.402 PRESSAVG: 444950 22.7958 20.3191 -190.779 -99.0817 22.8225 -18.3561 -153.987 88.5215 42.7523 GPRESSAVG: 444950 26.2581 28.8256 -193.514 -90.7715 22.3595 -19.8839 -140.017 88.4978 39.8788 ENERGY: 444950 2816.9163 11983.0239 6325.1120 232.4442 -122095.4119 1567.2872 717.8364 0.0000 30914.6541 -67538.1377 301.0423 -67327.6085 -67308.9278 299.6010 5.4854 21.1865 457094.9827 29.4569 29.4988 TCL: membrane dimensions at step 194000: {16.5635371278 -15.1686705255} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20818 21124 21280 21766 22450 23452 23473 23800 24184 25804 25852 26512 27235 27940 28159 28984 30702 30834 30867 30945 32708 34621 34717 34789 36642 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4681 4771 4948 4966 5113 5158 5200 9906 10350 10383 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14913 14949 15066 15288 15357 15387 15471 15486 15489 15513 15615 15825 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 20764 21346 22462 24229 24979 25456 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 39643 39829 39946 40264 44842 45253 TCL: Reassign waters to push at step: 194000 WRITING COORDINATES TO DCD FILE AT STEP 445000 WRITING COORDINATES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 445000 -58.1518 -607.109 154.129 -249.772 29.1984 150.768 110.557 47.8963 -103.845 GPRESSURE: 445000 -45.1776 -509.153 183.448 -192.177 43.3443 222.154 133.636 -27.2475 -119.063 PRESSAVG: 445000 77.6374 -291.165 4.12019 -77.6425 -41.9516 6.37261 25.8679 -0.0596631 -67.0657 GPRESSAVG: 445000 77.1463 -287.003 17.3713 -81.1911 -46.182 10.5961 13.2254 -8.021 -63.5907 TIMING: 445000 CPU: 5453.64, 0.0282034/step Wall: 5453.64, 0.0282034/step, 0.446553 hours remaining, 88134 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 445000 2744.5156 12089.7825 6322.0396 239.5473 -122183.2758 1797.8990 738.8442 0.0000 30759.9560 -67490.6918 299.5358 -67276.8108 -67271.8888 299.8601 -44.2661 -40.2989 457281.8663 -10.4600 -10.8755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 PRESSURE: 445050 -331.092 380.434 112.576 408.912 40.6959 408.977 14.3429 -120.723 148.706 GPRESSURE: 445050 -306.999 285.914 195.658 319.282 3.93914 510.236 -7.71993 -93.7574 204.283 PRESSAVG: 445050 -39.2006 -103.46 203.577 114.533 -24.5661 173.491 135.725 -131.53 147.976 GPRESSAVG: 445050 -39.6385 -107.401 207.351 114.136 -21.1677 178.964 134.615 -134.627 141.355 ENERGY: 445050 2773.5366 12033.4983 6291.6473 268.6461 -121963.6059 1555.5913 721.7342 0.0000 30795.6476 -67523.3046 299.8834 -67307.4165 -67307.3462 300.0016 -47.2299 -32.9258 457287.3756 28.0698 26.8496 TCL: membrane dimensions at step 194100: {16.5702834701 -15.1503135119} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5020 5215 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15324 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19432 19711 19981 20485 20818 21124 21280 21766 23473 23800 24184 25804 25852 26512 27235 27940 28159 28984 30702 30834 30867 30945 32708 32819 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4681 4771 4948 4966 5113 5158 5200 5662 9906 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15066 15288 15357 15387 15471 15486 15489 15513 15522 15615 15825 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 20764 21346 22462 24229 24979 25456 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40264 45274 TCL: Reassign waters to push at step: 194100 PRESSURE: 445100 -273.378 267.58 -246.461 -219.18 66.6483 237.587 -138.372 -358.693 524.952 GPRESSURE: 445100 -253.893 247.248 -152.304 -264.715 134.185 169.576 -73.7122 -330.697 560.063 PRESSAVG: 445100 13.0791 341.84 36.9616 82.2733 -7.86679 398.434 104.697 -225.804 -5.72374 GPRESSAVG: 445100 9.09612 351.904 34.462 85.4686 -11.5855 395.119 105.649 -221.95 2.56985 ENERGY: 445100 2774.3944 12054.1905 6292.3836 250.6803 -122232.7720 1685.9360 731.9988 0.0000 30925.9196 -67517.2688 301.1520 -67300.0569 -67306.1066 300.5105 106.0741 146.7848 456281.5397 -0.1705 0.0268 PRESSURE: 445150 185.101 66.3996 228.832 -347.194 -99.9829 -4.78813 105.65 -86.5806 -8.40526 GPRESSURE: 445150 270.363 -19.274 112.258 -309.556 -200.466 -41.0742 107.237 -137.403 96.3563 PRESSAVG: 445150 -13.3015 265.354 -228.316 -245.423 -28.1538 69.0039 -266.039 -244.604 26.3479 GPRESSAVG: 445150 -12.2931 261.615 -233.27 -261.025 -23.6937 64.8786 -269.261 -247.637 25.1366 ENERGY: 445150 2766.7138 11928.3914 6333.6580 250.5457 -122372.0975 1836.1097 743.3641 0.0000 31033.7150 -67479.5998 302.2017 -67263.1080 -67263.9809 300.7906 25.5711 55.4179 456921.8364 -5.0358 -3.6167 TCL: membrane dimensions at step 194200: {16.542746502 -15.171154654} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19981 20485 20818 21124 21280 21766 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30834 30867 30945 32819 34717 34789 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4681 4771 4948 4966 5113 5158 5662 5809 9906 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 10896 14913 14949 14955 14994 15066 15288 15357 15387 15471 15486 15489 15522 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 20764 21346 22462 24229 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40057 40090 40264 44842 45274 TCL: Reassign waters to push at step: 194200 PRESSURE: 445200 157.661 -256.103 -4.43612 -255.547 -421.218 -475.323 -165.133 -161.665 285.988 GPRESSURE: 445200 277.815 -362.59 -53.5581 -16.5061 -390.531 -564.803 -266.232 -130.532 223.008 PRESSAVG: 445200 -37.5722 -102.265 -80.0451 -265.728 36.9765 -188.71 -218.458 -87.041 -41.7313 GPRESSAVG: 445200 -38.8464 -106.567 -74.6355 -255.801 39.5309 -197.132 -215.698 -92.1949 -43.1593 ENERGY: 445200 2735.0927 11880.1756 6282.0118 249.0646 -122131.8973 1726.0091 730.9399 0.0000 30907.3171 -67621.2865 300.9708 -67405.0783 -67401.8347 300.3114 7.4772 36.7641 456848.5638 -14.1090 -14.1583 PRESSURE: 445250 -360.582 -108.853 15.1447 -40.129 -332.344 -96.6545 -410.974 116.501 268.606 GPRESSURE: 445250 -297.06 -118.764 83.6004 -79.1191 -257.74 -29.6555 -606.268 258.567 240.527 PRESSAVG: 445250 -12.8398 -150.642 -9.15854 -50.7521 4.23683 -178.346 -343.286 125.053 54.0644 GPRESSAVG: 445250 -16.2127 -142.867 -11.1798 -62.4837 5.05291 -179.884 -331.253 143.74 59.6341 ENERGY: 445250 2827.8360 11841.6192 6304.4791 242.9439 -121923.3924 1496.2940 750.0568 0.0000 31029.5356 -67430.6278 302.1610 -67217.1863 -67204.2645 300.4044 -141.4401 -104.7577 456760.7102 15.1538 16.1581 TCL: membrane dimensions at step 194300: {16.5283471522 -15.1741584336} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9918 9927 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19300 19390 19432 19711 19981 20818 21124 21766 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30834 30867 30945 32819 34717 34789 36642 40900 41395 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4948 4966 5113 5158 5200 5323 5662 5809 9855 9906 10350 10371 10383 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14955 14994 15066 15288 15357 15387 15471 15486 15489 15615 15825 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19834 20764 21346 22462 23392 24229 24979 25849 26110 26527 26746 27346 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38677 38833 39643 39829 39946 40090 40264 43846 44842 45253 45274 46891 TCL: Reassign waters to push at step: 194300 PRESSURE: 445300 -334.69 50.7335 -79.8573 157.556 195.706 20.5375 34.5174 201.472 -134.391 GPRESSURE: 445300 -214.12 -36.6499 -199.409 50.3594 147.523 120.278 -109.403 193.576 -167.561 PRESSAVG: 445300 -66.1875 -72.7864 -86.1313 -21.8367 -37.1865 -71.1084 -249.557 184.316 -15.0799 GPRESSAVG: 445300 -64.075 -81.0755 -77.3943 -22.8848 -35.7271 -52.6298 -261.492 167.874 -18.3533 ENERGY: 445300 2812.8367 11949.5999 6308.1449 244.4684 -121676.9067 1337.6547 718.1960 0.0000 30913.8947 -67392.1113 301.0349 -67179.2510 -67164.9407 300.8679 -91.1250 -78.0525 457572.2442 -39.4846 -39.3851 PRESSURE: 445350 260.045 90.9874 -499.578 216.014 23.9829 209.087 65.9102 225.906 -265.084 GPRESSURE: 445350 226.551 63.8767 -395.895 250.313 124.294 70.6061 112.706 294.904 -247.722 PRESSAVG: 445350 74.7846 19.8839 -352.83 166.688 8.27647 39.3512 121.013 67.708 13.4873 GPRESSAVG: 445350 78.0992 16.405 -352.878 172.956 10.4007 35.1152 127.105 69.7779 11.6661 ENERGY: 445350 2761.0079 11981.2085 6353.3132 229.4876 -122120.1370 1546.6029 737.3316 0.0000 30988.1151 -67523.0703 301.7576 -67306.3610 -67302.6084 300.2406 6.3147 34.3747 457069.0458 32.1828 33.3886 TCL: membrane dimensions at step 194400: {16.5705656564 -15.1997192317} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5020 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9918 9927 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20818 21124 21280 21766 23473 23800 24184 25804 25852 26512 27235 27763 28159 28984 30702 30834 30867 30945 32708 32819 34717 34789 36642 36720 40900 41395 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 5323 5809 9855 9906 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 10896 14913 14949 14994 15057 15066 15093 15288 15357 15387 15471 15486 15489 15513 15522 15615 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 20764 21346 22462 24229 24979 25849 26110 26527 26746 27346 28519 28618 30876 30882 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38545 38677 38833 39643 39829 39946 40090 40264 44842 45274 46891 TCL: Reassign waters to push at step: 194400 PRESSURE: 445400 436.158 189.959 -273.694 -23.2029 3.5034 -298.86 -152.647 -271.575 640.99 GPRESSURE: 445400 308.266 252.513 -220.563 -92.4617 122.853 -175.35 -253.617 -335.714 680.347 PRESSAVG: 445400 44.7852 264.754 -197.023 288.518 -156.948 -167.485 155.892 -113.019 -66.5239 GPRESSAVG: 445400 40.6534 286.339 -202.081 278.099 -153.39 -166.827 160.419 -116.035 -66.2658 ENERGY: 445400 2762.0397 11912.2788 6309.1805 261.9044 -121960.9957 1626.6587 715.5705 0.0000 30955.6232 -67417.7399 301.4412 -67202.0024 -67198.2221 300.4318 360.2169 370.4886 456916.9971 -59.5623 -59.6675 PRESSURE: 445450 -84.3806 240.959 -365.447 -107.044 -399.97 -357.096 -457.761 -419.235 -597.693 GPRESSURE: 445450 35.5268 110.242 -354.286 -8.0581 -416.872 -185.077 -404.327 -448.427 -625.511 PRESSAVG: 445450 60.4637 248.865 -118.317 -74.9194 102.987 -218.478 -102.721 -253.817 -37.7325 GPRESSAVG: 445450 61.8675 236.441 -104.126 -70.288 98.6636 -207.742 -103.548 -249.37 -38.368 ENERGY: 445450 2765.4364 11982.8246 6322.6925 250.6337 -121833.9221 1498.0049 739.6874 0.0000 30926.4637 -67348.1788 301.1573 -67133.3759 -67129.8992 300.8276 -360.6810 -335.6186 457856.3692 41.9061 40.7210 TCL: membrane dimensions at step 194500: {16.5770632078 -15.181039951} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 20818 20911 21124 21280 21766 22450 23473 23800 24184 25804 25852 26512 27235 27763 27940 28159 28984 30702 30834 30867 30945 32819 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 5323 9906 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 10896 14913 14949 15066 15093 15288 15357 15387 15471 15486 15489 15615 15987 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 21346 22462 24229 24979 25849 26110 26515 26527 26746 27346 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38545 38677 38833 39070 39643 39829 39946 40057 40090 40264 44842 46891 TCL: Reassign waters to push at step: 194500 PRESSURE: 445500 206.471 -65.8757 72.9219 -161.655 -1.55415 58.8385 -104.264 -152.55 322.878 GPRESSURE: 445500 238.237 -19.3148 53.4011 -181.441 150.538 -90.3145 -60.1923 -230.373 210.248 PRESSAVG: 445500 -50.8446 69.0553 94.9608 -132.55 -133.979 -140.885 -69.1188 -235.553 -14.3397 GPRESSAVG: 445500 -59.8174 82.1766 90.6819 -140.128 -126.744 -153.753 -81.425 -243.679 -10.7445 TIMING: 445500 CPU: 5467.62, 0.0279694/step Wall: 5467.62, 0.0279694/step, 0.438964 hours remaining, 87892 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 445500 2738.1857 11966.2829 6345.8611 247.4385 -122278.9484 1869.8888 753.8214 0.0000 31024.1444 -67333.3256 302.1085 -67119.0673 -67110.5950 300.7551 175.9316 199.6743 457382.7824 -66.3877 -65.7686 PRESSURE: 445550 195.648 -232.854 -123.616 -88.2447 67.2208 526.334 -182.313 -37.656 193.887 GPRESSURE: 445550 201.006 -205.904 -107.933 -120.711 140.977 614.94 -133.879 -142.638 140.213 PRESSAVG: 445550 -16.1777 -99.0312 -27.367 -76.2207 37.57 356.451 -113.905 -65.9956 46.8614 GPRESSAVG: 445550 -19.0798 -98.4199 -23.454 -78.316 33.6489 350.522 -95.7534 -49.4132 47.8049 ENERGY: 445550 2820.8151 11982.9046 6329.8187 258.7382 -122120.4969 1671.3045 727.6452 0.0000 30905.8589 -67423.4117 300.9566 -67207.7094 -67208.3616 301.4761 152.2519 160.7317 456684.8105 22.7512 20.7913 TCL: membrane dimensions at step 194600: {16.5510555435 -15.1787516786} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19132 19300 19390 19711 19981 20818 21124 21280 21766 23473 23800 24184 25804 25852 26512 27235 27763 27940 28159 28984 30702 30834 30867 30945 32819 34717 36642 36720 40486 40900 41395 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 5662 9855 9906 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 10896 14913 14949 15066 15288 15357 15387 15471 15486 15489 15615 15987 16026 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 19861 21346 22462 24229 24979 25456 25849 26110 26527 26746 27346 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38545 38677 38833 39070 39643 39829 39946 40057 40090 40264 44842 44932 45274 TCL: Reassign waters to push at step: 194600 PRESSURE: 445600 279.383 269.774 19.9989 293.733 -376.896 811.985 385.02 631.498 268.382 GPRESSURE: 445600 316.939 27.3826 66.4639 401.051 -334.584 648.839 344.199 754.83 271.492 PRESSAVG: 445600 13.3798 84.6828 -88.805 192.173 92.21 316.683 33.0512 -8.78836 -23.7601 GPRESSAVG: 445600 22.8651 75.3992 -92.6976 194.35 84.8925 317.059 30.1881 -14.1492 -22.2599 ENERGY: 445600 2823.3604 12036.4165 6340.3805 254.7824 -122265.8039 1882.1832 715.8520 0.0000 30692.2409 -67520.5881 298.8764 -67303.8502 -67306.3082 300.9056 56.9562 84.6157 456508.2824 27.2766 28.4992 PRESSURE: 445650 -382.81 503.222 -247.081 237.898 139.871 -180.558 130.828 -126.818 193.443 GPRESSURE: 445650 -414.179 445.854 -230.552 287.424 234.105 -236.03 197.104 -346.412 200.961 PRESSAVG: 445650 17.9954 443.79 -228.113 334.5 -80.1889 143.566 164.387 47.0029 -54.312 GPRESSAVG: 445650 13.954 446.664 -217.7 331.994 -70.5825 138.473 154.471 43.9891 -57.1828 ENERGY: 445650 2743.6961 11983.6454 6291.0996 244.1691 -121946.1914 1535.2624 715.5697 0.0000 30988.3077 -67444.4415 301.7595 -67227.4896 -67231.7825 300.0534 -16.4986 6.9622 457559.8653 -38.8352 -37.9371 TCL: membrane dimensions at step 194700: {16.5964755185 -15.2063769849} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 20818 20911 21124 21280 21766 22450 23473 23800 24184 25804 25852 26512 27235 27940 28159 28984 30702 30834 30867 30945 32819 34621 34717 36642 40486 40900 41395 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4771 4777 4948 4966 5113 5158 5200 9906 10350 10371 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 10896 14913 14949 14994 15066 15093 15288 15357 15387 15471 15486 15489 15615 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19834 19861 21346 22462 24229 24979 25849 26110 26527 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 34780 36588 36657 36723 37558 37852 38086 38197 38497 38545 38677 38833 39643 39829 39946 40057 40090 40264 44842 44932 TCL: Reassign waters to push at step: 194700 PRESSURE: 445700 67.9431 308.726 -545.601 -14.1061 341.075 -611.867 -359.756 -393.8 443.59 GPRESSURE: 445700 170.723 230.384 -579.714 5.32547 316.088 -600.587 -244.486 -485.972 438.648 PRESSAVG: 445700 12.5612 320.029 -399.543 -24.1854 -55.4674 -342.977 -104.827 -169.257 -47.1276 GPRESSAVG: 445700 14.0609 310.127 -401.926 -16.2703 -55.1412 -343.533 -98.6758 -173.92 -50.3381 ENERGY: 445700 2766.5568 11925.6163 6282.6862 235.4133 -122065.9109 1659.8938 711.8853 0.0000 31088.5860 -67395.2731 302.7360 -67181.4740 -67169.5107 300.8809 284.2027 308.4865 457584.9634 -30.0113 -30.4728 PRESSURE: 445750 -115.067 -126.749 -151.994 -156.373 -323.157 -352.312 -75.9726 -78.6021 -156.906 GPRESSURE: 445750 -85.6501 -229.22 -203.797 -51.1621 -329.16 -278.082 -54.8911 28.3343 -36.0395 PRESSAVG: 445750 23.7654 151.176 -75.0536 40.1548 12.6777 -421.578 31.39 -182.831 74.6773 GPRESSAVG: 445750 22.4832 149.108 -70.6266 39.145 7.42889 -417.123 29.71 -189.014 81.6191 ENERGY: 445750 2768.5976 11951.7822 6280.0342 247.4030 -122024.2995 1625.0299 702.0450 0.0000 30948.2218 -67501.1857 301.3692 -67288.3455 -67275.1909 300.3228 -198.3768 -150.2832 457268.8909 37.0401 37.1771 TCL: membrane dimensions at step 194800: {16.588189026 -15.1940723492} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19132 19300 19390 19711 19981 21124 21280 21766 22450 23473 23800 24184 25804 25852 26512 27235 27763 27940 28159 28984 30702 30834 30945 32819 34621 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4948 4966 5113 5158 5200 5662 9855 9906 10350 10383 10455 10461 10545 10590 10596 10617 10623 10698 10818 10821 14913 14949 15066 15288 15357 15387 15471 15489 15615 16026 16068 16077 16083 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 21346 22462 24229 24979 26110 26527 26746 27346 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 37558 37852 38086 38197 38497 38545 38677 38833 39643 39829 39946 40057 40090 40264 44842 45217 TCL: Reassign waters to push at step: 194800 PRESSURE: 445800 388.086 -34.9222 -141.472 -198.239 525.651 -319.516 -137.047 35.7521 139.931 GPRESSURE: 445800 344.402 142.926 -78.6854 -219.305 640.449 -278.173 -50.9362 15.4242 181.52 PRESSAVG: 445800 -30.4227 -144.04 -163.042 -227.714 80.3909 -180.366 -75.8777 175.361 40.7397 GPRESSAVG: 445800 -24.0177 -133.498 -161.501 -230.366 77.0143 -185.487 -71.0677 177.428 36.9576 ENERGY: 445800 2747.3749 11991.0120 6230.3593 255.5876 -122371.5234 1908.2986 748.9695 0.0000 30986.7821 -67503.1394 301.7446 -67289.0278 -67282.2387 301.1660 351.2228 388.7901 456885.2633 30.2360 29.9847 PRESSURE: 445850 -442.16 175.517 719.786 75.7073 -633.397 -7.84509 332.582 -138.517 -479.217 GPRESSURE: 445850 -429.216 382.143 716.538 89.7795 -605.1 -19.5006 286.572 -179.847 -455.392 PRESSAVG: 445850 -12.1502 17.3355 409.12 -107.262 31.7628 0.951013 167.204 115.457 -13.4808 GPRESSAVG: 445850 -15.17 12.4895 414.06 -114.18 36.7477 15.9005 161.745 106.689 -11.8788 ENERGY: 445850 2865.3529 11932.4825 6310.4987 258.8180 -121843.2039 1511.6551 714.9164 0.0000 30581.3849 -67668.0954 297.7969 -67453.3704 -67451.5263 299.7559 -518.2583 -496.5692 457055.7901 2.0439 3.2330 TCL: membrane dimensions at step 194900: {16.5925997034 -15.1908448346} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19300 19390 19711 19981 21124 21280 21766 22450 23473 23800 24184 25804 25852 26512 27235 27763 28159 28984 30702 30834 30867 30945 32819 34621 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 9906 10101 10350 10371 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15066 15093 15288 15357 15387 15471 15486 15489 15615 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 21346 22462 23404 24127 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 37558 37852 38086 38197 38497 38545 38677 38833 39829 39946 40057 40090 40264 44842 45217 TCL: Reassign waters to push at step: 194900 PRESSURE: 445900 715.178 -47.2134 884.581 -89.6236 69.1615 108.041 452.889 -74.3729 -137.876 GPRESSURE: 445900 723.209 96.883 854.815 -82.6142 105.08 99.7795 341.966 -113.253 -46.9461 PRESSAVG: 445900 -43.321 145.364 546.971 71.1812 90.3161 209.495 78.2294 -1.3804 89.6595 GPRESSAVG: 445900 -47.0171 144.071 536.262 75.3565 93.2314 197.259 77.6507 12.434 87.9069 ENERGY: 445900 2667.1145 11971.2979 6262.2808 249.1232 -121797.4111 1677.9377 708.2310 0.0000 30668.3014 -67593.1245 298.6433 -67377.4914 -67379.5553 299.3263 215.4877 260.4476 456636.7778 45.5515 44.7070 PRESSURE: 445950 -512.34 269.658 100.052 94.4936 98.1406 -20.4869 186.866 -82.2607 -65.8848 GPRESSURE: 445950 -345.323 328.594 261.11 17.4998 119.121 -45.7202 262.208 -77.852 -164.967 PRESSAVG: 445950 114.265 180.882 243.749 77.691 33.648 102.997 61.7641 -30.6864 67.627 GPRESSAVG: 445950 120.361 175.023 249.633 72.3512 40.788 98.5379 73.7671 -26.4078 60.7639 ENERGY: 445950 2748.1253 12022.9698 6230.6075 261.8272 -121917.5963 1639.9466 727.2544 0.0000 30675.3415 -67611.5240 298.7119 -67394.5275 -67399.6161 299.0707 -160.0279 -130.3899 456503.6061 71.8467 73.9709 TCL: membrane dimensions at step 195000: {16.5902460506 -15.2244343192} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 20911 21124 21280 21766 22450 23452 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30834 30945 32819 34621 34717 34789 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 9906 10101 10350 10371 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15057 15066 15288 15357 15387 15471 15486 15489 15615 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 21346 22462 23404 24229 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38197 38497 38545 38677 38833 39643 39829 39946 40057 40090 40264 44842 45217 45253 TCL: Reassign waters to push at step: 195000 PRESSURE: 446000 -132.891 413.402 141.354 274.638 -4.48355 -131.57 408.634 24.8464 -310.12 GPRESSURE: 446000 -6.78325 427.588 134.721 96.0614 -68.426 -270.851 389.568 -32.1226 -328.909 PRESSAVG: 446000 -57.0375 185.934 -10.5186 62.5729 -19.2919 -184.834 256.285 -170.475 25.6387 GPRESSAVG: 446000 -63.1637 179.691 -11.4195 73.9379 -24.6046 -174.886 246.174 -176.803 32.0282 TIMING: 446000 CPU: 5481.72, 0.0282011/step Wall: 5481.72, 0.0282011/step, 0.438684 hours remaining, 88001 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 446000 2775.7130 12106.8315 6309.0974 249.9977 -121909.4283 1502.2843 727.1435 0.0000 30641.4719 -67596.8890 298.3821 -67383.2004 -67377.2927 299.0958 -149.1650 -134.7062 457105.5683 -16.8969 -18.5800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 446000 WRITING COORDINATES TO DCD FILE AT STEP 446000 WRITING COORDINATES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 446050 -457.834 -143.07 321.661 -121.916 -62.102 -146.773 277.616 24.2942 -524.069 GPRESSURE: 446050 -454.999 -209.785 303.842 -84.4005 73.153 -266.023 226.678 -70.7635 -500.526 PRESSAVG: 446050 -3.01828 12.6112 75.9941 -99.8614 7.41764 -338.599 164.493 -214.305 -25.2399 GPRESSAVG: 446050 4.62698 22.2388 81.7398 -111.803 13.1332 -345.103 168.363 -214.088 -36.9085 ENERGY: 446050 2729.0705 12088.3495 6277.3173 249.6702 -121966.0209 1545.1183 718.8641 0.0000 30777.6230 -67580.0080 299.7079 -67367.3573 -67355.6746 299.4965 -348.0017 -294.1239 457280.6757 -6.9468 -6.3828 TCL: membrane dimensions at step 195100: {16.5208875077 -15.1788367954} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19132 19300 19390 19711 19981 20911 21124 21280 21766 23473 23800 24184 25804 25852 26512 27235 27940 28159 28984 30702 30834 30867 30945 32819 34621 34717 36642 36720 40486 40900 41395 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4702 4771 4948 4966 5113 5158 5200 5323 9906 10350 10371 10383 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15057 15066 15288 15357 15387 15471 15486 15489 15522 15615 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19819 19834 21346 22462 24229 24979 25849 26110 26527 26746 27346 27514 28519 30876 30882 30885 34726 34732 34780 36588 36657 36850 37558 37852 38086 38197 38497 38545 38677 38833 39643 39829 39946 40057 40090 45217 45253 TCL: Reassign waters to push at step: 195100 PRESSURE: 446100 246.85 -2.3733 -201.857 106.798 275.728 -75.8653 -265.876 58.8563 151.903 GPRESSURE: 446100 133.252 -34.2456 -178.703 -76.0284 386.403 -114.89 -319.484 91.7 233.746 PRESSAVG: 446100 12.5908 -199.336 60.4418 -93.8818 84.408 -283.346 -22.8794 -80.5608 4.4041 GPRESSAVG: 446100 -3.98228 -194.905 52.7774 -92.2842 93.2871 -272.745 -22.0975 -82.6465 9.93308 ENERGY: 446100 2724.3866 12177.3446 6323.9349 256.3696 -122133.2833 1623.9610 707.2968 0.0000 30781.7457 -67538.2441 299.7480 -67322.3632 -67325.8867 299.8614 224.8272 251.1338 456945.1158 33.8010 33.0793 PRESSURE: 446150 -615.844 -165.402 94.203 -279.904 -491.701 -102.515 70.6218 60.7893 -1073.18 GPRESSURE: 446150 -561.288 -157.723 37.0828 -223.776 -524.925 32.1123 165.434 192.914 -1010.8 PRESSAVG: 446150 16.1898 -149.317 0.691987 -119.554 -26.9556 -100.837 -44.1359 37.967 -3.9826 GPRESSAVG: 446150 23.1306 -149.039 5.62841 -122.377 -34.3435 -100.721 -48.188 50.6616 -2.10158 ENERGY: 446150 2836.3469 12015.3601 6274.3998 245.0461 -121944.2595 1468.0294 727.2064 0.0000 30723.4957 -67654.3751 299.1808 -67437.6795 -67443.5308 299.7807 -726.9099 -699.0036 457851.0628 -4.9161 -4.4382 TCL: membrane dimensions at step 195200: {16.4969496867 -15.1778759369} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10050 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 20911 21124 21280 21766 23473 23800 24184 25804 25852 25921 26512 27235 28159 28984 30702 30834 30867 30945 32819 34621 34717 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 5662 5809 9906 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15057 15066 15357 15387 15471 15489 15615 16068 16077 16083 19000 19030 19060 19147 19195 19234 19411 19558 19627 19678 19813 19819 19834 21346 22462 24127 24229 24979 25456 25849 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34780 36588 36657 36850 37558 37852 38086 38497 38545 38677 38833 39643 39829 39946 40090 45217 45253 TCL: Reassign waters to push at step: 195200 PRESSURE: 446200 234.317 105.462 -354.047 108.749 78.6133 -8.44768 -31.3577 25.2583 316.945 GPRESSURE: 446200 239.656 97.2759 -314.477 216.47 179.183 33.5152 80.9869 44.8617 274.352 PRESSAVG: 446200 -33.1085 162.227 -17.2498 86.1957 46.6388 27.1899 150.205 106.003 -19.5361 GPRESSAVG: 446200 -31.5958 155.146 -10.7275 95.275 39.0734 28.2182 147.361 106.101 -11.2576 ENERGY: 446200 2748.3215 11950.4800 6297.9448 241.8751 -122249.1562 1767.4693 724.3712 0.0000 30833.4653 -67685.2291 300.2517 -67472.9422 -67466.6835 298.9724 209.9583 231.0637 456147.8218 -2.0019 -1.2600 PRESSURE: 446250 -276.183 313.119 -238.566 475.547 -20.7832 39.7572 86.0832 -266.516 -460.047 GPRESSURE: 446250 -281.3 337.596 -184.477 498.134 144.443 -30.992 4.47118 -311.63 -543.73 PRESSAVG: 446250 -73.9591 134.466 -190.616 169.704 -31.9478 216.152 127.239 104.79 -0.925421 GPRESSAVG: 446250 -75.3591 142.288 -187.863 166.729 -23.289 217.578 130.974 86.513 -2.34261 ENERGY: 446250 2809.3214 11923.9609 6240.1320 269.1245 -122190.7404 1658.6204 714.1412 0.0000 31005.3502 -67570.0898 301.9255 -67356.3090 -67356.4664 300.2829 -252.3377 -226.8622 457077.7498 -35.6108 -33.6635 TCL: membrane dimensions at step 195300: {16.4819528218 -15.181202699} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19132 19300 19390 19711 19981 20911 21124 21280 21766 23473 23800 24184 25804 25852 25921 26512 27235 28159 28984 30702 30834 30867 30945 32819 34717 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4855 4948 4966 5113 5158 5200 9906 10350 10371 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15057 15066 15288 15357 15387 15471 15489 15615 16068 16077 16083 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19834 21346 22462 24127 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38545 38833 39643 39829 39946 40090 40264 45217 45253 TCL: Reassign waters to push at step: 195300 PRESSURE: 446300 -159.573 -156.908 17.1407 119.802 -478.038 -121.234 232.31 -189.258 -505.438 GPRESSURE: 446300 4.2971 -82.1266 -42.5064 160.624 -415.971 -84.3821 384.063 -114.757 -631.648 PRESSAVG: 446300 59.0434 29.3904 -264.401 187.517 -88.4447 78.7131 54.6233 -148.954 44.171 GPRESSAVG: 446300 60.3259 31.1507 -258.862 187.954 -85.4078 75.3588 50.5697 -134.734 43.2896 ENERGY: 446300 2799.6966 12013.2328 6324.1318 251.2891 -121742.3963 1550.6538 708.3079 0.0000 30613.3304 -67481.7540 298.1080 -67266.4455 -67270.6593 300.2980 -381.0165 -347.7738 457129.7271 4.9232 6.0692 PRESSURE: 446350 -60.037 52.8945 177.745 215.275 -23.7744 -102.767 -262.445 -167.144 -432.863 GPRESSURE: 446350 3.44445 7.7283 135.061 346.87 -77.0743 -85.2962 -196.121 -163.451 -366.635 PRESSAVG: 446350 -116.527 -71.2042 27.4494 205.588 -58.2033 -89.2027 -125.132 -86.7222 -106.811 GPRESSAVG: 446350 -108.887 -61.6782 12.1025 199.713 -70.5627 -82.99 -119.596 -89.7254 -104.565 ENERGY: 446350 2784.0755 12102.6145 6305.2411 254.2575 -121661.2786 1414.1986 691.3073 0.0000 30706.0529 -67403.5312 299.0109 -67189.6388 -67186.6278 299.8474 -172.2249 -146.7550 457128.1166 -93.8472 -94.6713 TCL: membrane dimensions at step 195400: {16.4768890727 -15.2383597469} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19132 19300 19390 19636 19711 19981 20539 20911 21124 21280 21766 23473 23800 24184 25804 25852 27235 28159 28984 30702 30834 30867 30945 32819 34717 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4855 4948 4966 5113 5158 5200 9855 9906 10350 10383 10455 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15066 15093 15288 15357 15387 15471 15486 15615 15825 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19834 21346 22462 24127 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38545 38833 39643 39829 39946 40090 40264 45217 45253 TCL: Reassign waters to push at step: 195400 PRESSURE: 446400 -201.9 -464.434 415.066 -384.21 -52.1723 100.56 -233.869 30.2671 -610.325 GPRESSURE: 446400 -216.294 -409.378 422.115 -335.793 33.1767 146.239 -314.232 -26.8312 -578.108 PRESSAVG: 446400 152.849 -127.116 280.21 -41.1142 28.5771 -72.3863 -359.173 -160.468 95.3994 GPRESSAVG: 446400 142.246 -131.904 280.266 -37.3968 36.396 -65.7614 -368.014 -159.579 94.0799 ENERGY: 446400 2767.6944 12031.7265 6282.1096 267.8663 -121908.1387 1460.8212 718.2570 0.0000 30972.3904 -67407.2733 301.6045 -67198.3012 -67174.8132 300.5060 -288.1322 -253.7415 456899.1336 92.2751 90.9072 PRESSURE: 446450 -367.937 19.0811 383.898 248.549 -737.976 -211.821 124.253 -21.5168 -206.022 GPRESSURE: 446450 -172.616 -7.07429 368.692 114.064 -803.797 -207.448 188.977 -130.196 -254.508 PRESSAVG: 446450 -36.8884 -212.953 409.822 -36.0471 -18.5888 -37.6406 -112.226 51.9745 98.6385 GPRESSAVG: 446450 -24.0992 -210.463 417.503 -38.2226 -15.8353 -51.0136 -113.344 53.3074 86.6143 ENERGY: 446450 2821.2838 12208.3619 6310.2632 256.2595 -121915.2819 1479.1633 734.8932 0.0000 30820.4542 -67284.6027 300.1250 -67066.6116 -67076.9620 301.5868 -437.3116 -410.3071 456788.5589 14.3871 15.5600 TCL: membrane dimensions at step 195500: {16.4401730164 -15.2506343304} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19132 19300 19390 19432 19711 19981 20539 21124 21280 21766 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30867 30945 32819 34717 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4702 4771 4855 4948 4966 5113 5158 5200 9855 9906 10101 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15066 15093 15288 15357 15387 15471 15486 15615 15825 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19813 19834 20764 21346 22462 24229 24979 25456 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38545 38833 39643 39829 39946 40057 40090 40264 44842 45253 TCL: Reassign waters to push at step: 195500 PRESSURE: 446500 -46.7728 -148.657 98.0043 308.127 -241.737 -225.521 370.973 -179.355 -533.027 GPRESSURE: 446500 -141.072 -250.157 76.5325 218.618 -255.319 -135.314 209.98 -400.58 -293.157 PRESSAVG: 446500 -0.770739 -195.35 277.616 181.448 -65.4886 -64.8645 254.006 47.744 22.4512 GPRESSAVG: 446500 -4.43466 -201.357 270.878 181.276 -76.4426 -74.0246 257.467 46.5728 32.4888 TIMING: 446500 CPU: 5495.83, 0.0282182/step Wall: 5495.83, 0.0282182/step, 0.435031 hours remaining, 87922 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 446500 2776.2648 11876.5783 6299.1846 249.8049 -122085.1438 1732.2289 718.9369 0.0000 31097.3130 -67334.8323 302.8210 -67120.6910 -67113.8256 300.9191 -273.8455 -229.8493 456184.5787 -14.6027 -16.1295 PRESSURE: 446550 188.884 185.074 -244.107 277.151 205.029 -232.906 237.282 -68.0471 -91.4673 GPRESSURE: 446550 234.971 134.07 -182.196 211.789 264.821 -223.125 220.33 -78.7041 -109.787 PRESSAVG: 446550 38.0573 -43.5949 -120.582 293.726 -77.1672 -177.36 323.923 -53.5662 -87.2106 GPRESSAVG: 446550 29.8877 -48.7826 -124.876 299.377 -63.9692 -168.097 322.885 -52.1247 -92.2699 ENERGY: 446550 2761.5625 12233.7035 6263.9250 267.7125 -121943.3069 1592.6447 729.2596 0.0000 30929.8002 -67164.6988 301.1898 -66945.3412 -66960.3355 301.3097 100.8152 130.0014 456006.1980 -42.1068 -42.1171 TCL: membrane dimensions at step 195600: {16.5017614491 -15.268546934} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19132 19300 19390 19711 19981 21124 21280 21766 23473 23800 24184 25804 25852 25921 27235 27940 28159 28984 30702 30834 30945 32819 34621 34717 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4855 4948 4966 5113 5158 5200 9855 9906 10350 10383 10461 10545 10590 10596 10617 10698 10821 14913 14949 14955 14994 15066 15288 15357 15387 15471 15522 15615 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24127 24229 24979 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38545 38833 39643 39829 39946 40057 40090 40264 45253 TCL: Reassign waters to push at step: 195600 PRESSURE: 446600 248.231 56.4532 100.652 -192.447 -354.278 -296.262 498.559 -298.596 315.72 GPRESSURE: 446600 287.706 135.654 -95.7165 -163.702 -265.643 -362.376 583.467 -254.461 242.604 PRESSAVG: 446600 4.93976 46.6339 -124.35 -76.1755 -80.4901 -260.461 325.305 -158.762 -16.3085 GPRESSAVG: 446600 12.0868 60.8395 -118.39 -84.9722 -80.3771 -261.427 325.834 -165.836 -24.5077 ENERGY: 446600 2691.1377 12110.1845 6307.9960 241.7997 -121946.1232 1726.9849 700.8235 0.0000 31021.5158 -67145.6810 302.0829 -66930.2835 -66930.6924 302.0807 69.8910 88.2224 456592.6962 -30.6196 -30.9326 PRESSURE: 446650 -48.0717 232.596 249.852 147.761 150.648 285.602 144.908 84.9344 -365.877 GPRESSURE: 446650 -29.0743 274.624 146.109 243.38 68.2317 411.174 238.303 88.8333 -241.619 PRESSAVG: 446650 -69.4266 340.428 11.8584 154.943 2.11518 -20.4441 144.517 -83.0134 -37.0234 GPRESSAVG: 446650 -67.5239 339.612 1.96868 155.23 -2.47675 -15.7162 156.608 -78.1008 -36.4042 ENERGY: 446650 2792.8636 12136.6534 6285.2512 245.9702 -121730.9782 1550.9880 701.4776 0.0000 30921.7284 -67096.0460 301.1112 -66878.0854 -66887.7077 301.6259 -87.7669 -67.4873 457072.3914 -34.7783 -35.4683 TCL: membrane dimensions at step 195700: {16.5300634839 -15.3190520506} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19432 19711 19981 21124 21280 21766 23473 23800 24184 25804 25852 26512 27235 28159 28984 30702 30834 30867 30945 32819 34621 34717 36720 40486 40735 40900 41038 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4948 4966 5113 5158 5200 9855 9906 10350 10461 10509 10545 10590 10596 10617 10698 10821 14913 14931 14949 14955 14994 15057 15066 15288 15357 15387 15471 15489 15522 15615 15825 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24403 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38545 38833 39643 39829 39946 40057 40090 40264 43846 45253 TCL: Reassign waters to push at step: 195700 PRESSURE: 446700 -210.695 372.232 -26.7517 333.565 -373.963 869.165 -108.198 463.214 -424.182 GPRESSURE: 446700 -196.942 369.042 51.762 336.053 -269.588 834.241 -137.879 554.742 -485.927 PRESSAVG: 446700 -32.5244 113.567 38.6578 95.422 51.9144 380.599 -52.3534 157.932 2.343 GPRESSAVG: 446700 -23.7768 120.12 51.4137 99.5332 54.8551 393.823 -63.1798 156.35 -3.60659 ENERGY: 446700 2822.8997 11952.6025 6354.6886 258.4714 -121343.6555 1288.9488 740.9038 0.0000 30818.4011 -67106.7397 300.1050 -66887.4842 -66903.6515 301.6463 -336.2800 -317.4856 457804.0997 7.2443 9.1573 PRESSURE: 446750 -270.949 162.228 -161.471 74.9138 -216.245 296.373 -162.185 -163.914 416.409 GPRESSURE: 446750 -200.397 186.86 -61.8857 247.971 -195.696 332.322 -159.201 -132.24 420.514 PRESSAVG: 446750 22.5694 176.285 -59.9649 98.0644 -17.2488 529.876 -135.298 27.5558 -56.193 GPRESSAVG: 446750 18.4472 168.733 -60.111 96.3984 -12.6962 524.069 -130.957 32.2423 -60.5049 ENERGY: 446750 2857.7961 11888.8837 6356.2507 251.7486 -122127.6586 2014.1959 722.3382 0.0000 30852.7187 -67183.7267 300.4392 -66968.5599 -66968.5521 301.0922 -23.5949 8.1403 456899.7944 -16.9574 -18.2513 TCL: membrane dimensions at step 195800: {16.5208436766 -15.3015612061} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19837 19981 20911 21124 21280 21766 23473 23800 24184 25804 25852 26512 27235 27763 28159 28984 30702 30867 30945 32819 34621 34717 36720 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4948 4966 5113 5158 5200 9906 10101 10350 10383 10461 10545 10590 10596 10617 10698 10821 14913 14931 14949 14955 14994 15066 15102 15357 15387 15396 15471 15489 15615 16068 16077 19000 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24127 24403 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38833 39643 39829 39946 40057 40090 40264 43846 TCL: Reassign waters to push at step: 195800 PRESSURE: 446800 57.5856 -122.701 206.719 -1.33506 6.25767 -199.805 389.821 -330.334 -176.002 GPRESSURE: 446800 37.8678 -155.639 219.427 70.9702 92.6914 -204.622 448.491 -283.949 -210.334 PRESSAVG: 446800 38.6122 119.752 24.5974 106.949 -10.7304 273.169 137.099 -2.55385 -33.2916 GPRESSAVG: 446800 33.0646 120.635 27.5963 106.485 -11.4242 267.767 132.499 12.6233 -26.4679 ENERGY: 446800 2761.9362 12072.7540 6329.6252 253.8362 -121768.1123 1515.5538 722.7226 0.0000 30886.6939 -67224.9904 300.7700 -67005.5033 -67018.2320 301.2786 -37.3863 -26.5915 457394.1959 -1.8033 -1.6092 PRESSURE: 446850 -42.9435 20.4811 -170.324 30.7736 30.2337 -305.467 228.882 87.5269 10.8418 GPRESSURE: 446850 18.2894 62.5823 -257.335 76.6215 55.4051 -422.661 308.428 24.7975 63.4091 PRESSAVG: 446850 -45.9347 -18.3602 48.8522 30.0432 62.6025 -342.979 345.925 -202.875 58.501 GPRESSAVG: 446850 -41.2449 -21.357 44.4439 43.0973 55.5767 -338.61 353.038 -216.533 62.6659 ENERGY: 446850 2754.0735 11948.2928 6302.5292 271.5597 -121797.1697 1504.3665 717.0492 0.0000 31033.9893 -67265.3093 302.2043 -67050.4282 -67046.2145 301.0364 -0.6227 45.7012 456905.9204 25.0563 25.6659 TCL: membrane dimensions at step 195900: {16.5018637715 -15.296852254} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19636 19711 19981 20818 21124 21280 21766 23473 23800 24184 25804 25852 25921 26512 27940 28159 28291 28984 30702 30834 30867 30945 34621 34717 36720 40735 40900 41395 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4702 4771 4948 4966 5113 5158 5200 5662 9906 10101 10350 10455 10461 10545 10590 10596 10617 10698 10821 14913 14931 14949 14955 14994 15066 15288 15357 15387 15396 15471 15489 15522 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40057 40090 40126 40264 43846 45253 45319 TCL: Reassign waters to push at step: 195900 PRESSURE: 446900 -165.314 134.601 41.0751 157.588 -123.53 -30.205 283.506 211.556 106.2 GPRESSURE: 446900 -20.8971 -139.585 27.3408 78.9597 -137.348 -66.8032 263.292 226.148 55.9321 PRESSAVG: 446900 30.8485 165.754 59.2464 179.745 -19.5894 -205.088 364.741 139.646 13.8133 GPRESSAVG: 446900 28.5991 159.017 67.7092 178.424 -13.5304 -214.674 367.186 144.351 8.42706 ENERGY: 446900 2830.6127 12034.2465 6294.4627 247.7023 -122152.7049 1812.1012 730.6705 0.0000 30976.3668 -67226.5421 301.6432 -67011.9985 -67007.1167 301.4713 -60.8815 -34.1044 457135.5610 8.3575 7.8319 PRESSURE: 446950 211.564 366.443 350.147 329.929 75.9249 236.492 251.2 -65.7454 58.1241 GPRESSURE: 446950 192.367 305.328 261.642 493.136 151.326 162.872 181.796 -79.4794 37.9796 PRESSAVG: 446950 131.177 37.9149 89.4683 59.1759 -28.596 202.322 118.51 179.724 2.19954 GPRESSAVG: 446950 125.557 40.9047 87.0055 51.5914 -25.6719 207.571 115.03 174.373 2.14319 ENERGY: 446950 2774.2576 12127.4015 6354.1407 248.1078 -122019.6018 1690.7800 708.7641 0.0000 30911.5741 -67204.5760 301.0123 -66985.3100 -66998.2691 301.2450 115.2042 127.2242 456917.9512 34.9270 34.0094 TCL: membrane dimensions at step 196000: {16.5207104315 -15.3040786555} TCL: Waters to push Up: 4453 4501 4564 4630 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 20911 21124 21280 21766 23452 23473 23800 24184 25804 27235 27763 27940 28159 28291 28984 30702 30834 30945 34621 34717 36642 36720 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4702 4771 4948 4966 5113 5158 5200 9855 9906 10101 10350 10383 10455 10461 10545 10590 10596 10617 10698 10821 14913 14931 14949 14955 14994 15066 15288 15357 15387 15396 15471 15489 15522 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19813 19819 19834 20764 21346 22462 24127 24229 24487 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 32807 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39070 39643 39829 39946 40057 40090 40126 40264 45253 TCL: Reassign waters to push at step: 196000 WRITING COORDINATES TO DCD FILE AT STEP 447000 WRITING COORDINATES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 447000 16.2007 -72.979 -85.1535 -82.2043 -196.037 302.302 -40.2406 -184.635 -188.558 GPRESSURE: 447000 55.7115 -110.115 -54.1835 -31.7569 -202.605 344.23 -118.869 -265.555 -163.557 PRESSAVG: 447000 10.6779 93.1615 -51.8879 57.0715 57.8282 510.035 -128.235 11.5174 82.4568 GPRESSAVG: 447000 18.0345 89.9507 -52.1446 62.6015 51.8118 500.936 -126.714 17.2909 74.0596 TIMING: 447000 CPU: 5509.88, 0.0281017/step Wall: 5509.88, 0.0281017/step, 0.429332 hours remaining, 88120 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 447000 2751.7626 12106.4214 6296.9001 266.7851 -121765.9724 1489.2048 723.2805 0.0000 30975.4758 -67156.1421 301.6345 -66940.5392 -66938.8801 302.0115 -122.7984 -103.4835 457395.3326 50.3210 47.9686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 447000 PRESSURE: 447050 177.673 196.717 236.616 285.776 14.3473 548.461 259.535 253.111 76.2822 GPRESSURE: 447050 202.805 278.088 230.526 424.888 69.2604 414.536 436.858 109.267 99.4002 PRESSAVG: 447050 -72.5801 41.1302 43.5922 62.072 -132.737 388.243 84.087 -45.9527 -86.8792 GPRESSAVG: 447050 -74.3399 43.7123 39.5851 55.1201 -136.578 391.926 87.1094 -54.4292 -82.1763 ENERGY: 447050 2760.4290 11998.0797 6389.9875 252.9265 -121966.3817 1793.2963 728.0777 0.0000 30769.2424 -67274.3426 299.6263 -67057.5301 -67061.9980 300.2028 89.4341 123.8218 457597.2287 -97.3989 -97.6980 TCL: membrane dimensions at step 196100: {16.5792255728 -15.3212854998} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 21124 21280 21766 23473 23800 24184 25804 26512 27235 27763 28159 28291 28984 30702 30834 30867 30945 32708 34621 34717 36633 36642 36720 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4603 4624 4651 4681 4771 4948 4966 5113 5158 5200 9906 9939 10101 10350 10383 10455 10461 10545 10590 10596 10698 10821 14913 14931 14949 14955 14994 15057 15066 15150 15288 15357 15387 15396 15471 16026 16068 16077 19000 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19819 19834 20764 21346 22462 24127 24229 24487 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40057 40264 45253 TCL: Reassign waters to push at step: 196100 PRESSURE: 447100 92.7863 -153.842 81.2396 -71.7833 627.976 176.376 216.959 137.575 231.659 GPRESSURE: 447100 125.361 -114.438 -18.1448 -81.7229 606.503 148.738 88.8383 110.001 271.929 PRESSAVG: 447100 -58.6272 -71.8169 248.254 64.333 41.4245 141.848 280.561 15.0008 104.772 GPRESSAVG: 447100 -57.6347 -66.7939 242.648 64.638 44.1984 130.067 284.934 14.6263 101.877 ENERGY: 447100 2803.5006 12092.0340 6303.6574 270.3020 -122328.9200 1861.5205 736.8915 0.0000 30908.2240 -67352.7901 300.9797 -67137.0909 -67135.1428 300.9477 317.4739 334.5976 457179.6665 29.1896 29.4803 PRESSURE: 447150 -8.84801 -26.7335 -209.862 -225.813 -209.856 -354.753 -161.627 -15.8376 -562.953 GPRESSURE: 447150 -21.7224 76.799 -103.078 -172.396 -240.952 -426.72 -164.038 -20.4404 -457.971 PRESSAVG: 447150 83.6561 -19.1005 -120.178 -29.5153 24.525 8.36675 29.427 168.944 -95.8719 GPRESSAVG: 447150 89.9345 -22.5693 -111.857 -26.685 23.3471 5.38343 13.3153 171.346 -96.8868 ENERGY: 447150 2860.3768 12069.9534 6354.9552 239.3743 -122148.3214 1571.5153 720.1562 0.0000 31089.6122 -67242.3781 302.7460 -67029.7501 -67018.7660 301.1516 -260.5526 -240.2150 457775.5891 4.1030 5.4650 TCL: membrane dimensions at step 196200: {16.5783903901 -15.3351077246} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19636 19711 19981 20818 21124 21280 21766 23452 23473 23800 24184 25804 26512 27235 27763 27940 28159 28291 28984 30702 30834 30867 30945 34621 34717 36642 36720 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4855 4948 4966 5113 5158 5200 9906 10350 10455 10461 10545 10590 10596 10614 10617 10698 10821 14913 14931 14949 14994 15066 15288 15357 15387 15396 15471 16068 16077 19000 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19819 19834 20764 21346 22462 24127 24229 24487 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39694 39829 39946 40264 45253 TCL: Reassign waters to push at step: 196200 PRESSURE: 447200 110.341 192.367 182.67 -55.2637 -330.192 -327.003 116.407 209.573 225.053 GPRESSURE: 447200 186.864 225.653 204.51 -112.914 -356.004 -342.33 137.989 51.5978 275.084 PRESSAVG: 447200 -99.0305 104.552 -190.252 -189.332 -69.2573 -392.821 -209.365 4.95472 39.7167 GPRESSAVG: 447200 -101.74 107.955 -198.823 -190.38 -74.7662 -391.688 -196.842 21.7507 42.1308 ENERGY: 447200 2771.0959 12036.8294 6325.8459 243.1045 -122049.4213 1721.8846 717.0838 0.0000 30917.5818 -67315.9953 301.0708 -67105.6753 -67085.4937 301.4630 1.7341 35.3147 457175.4856 -42.8570 -44.7917 PRESSURE: 447250 -48.1014 0.464079 -318.965 -53.0737 -444.565 -647.016 -430.781 -309.255 172.724 GPRESSURE: 447250 -60.3346 17.1585 -303.336 -51.8445 -375.892 -661.929 -446.097 -406.583 276.438 PRESSAVG: 447250 8.14758 210.045 -134.342 55.3352 -29.401 -439.856 -199.935 62.3133 -67.8019 GPRESSAVG: 447250 4.30374 209.912 -129.833 48.8942 -25.4604 -449.286 -206.507 52.9623 -68.1874 ENERGY: 447250 2781.0381 11921.0370 6280.9425 235.2523 -121890.5142 1681.4550 704.8041 0.0000 30947.3269 -67338.6585 301.3604 -67125.0900 -67117.3138 300.9994 -106.6476 -53.2631 458207.8290 -29.6851 -29.7814 TCL: membrane dimensions at step 196300: {16.5840593427 -15.3204591784} TCL: Waters to push Up: 4453 4501 4564 4630 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 21124 21280 21766 23452 23473 23800 24184 25804 27235 27940 28159 28861 28984 30702 30834 30945 34621 34717 36633 36642 36720 40486 40735 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4582 4585 4603 4624 4651 4681 4771 4855 4948 4966 5113 5158 5200 9855 9906 9939 10350 10371 10383 10461 10545 10590 10596 10617 10698 10821 14913 14949 14955 14994 15066 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19819 19834 21346 22462 24127 24229 24487 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39694 39829 39946 40090 40264 TCL: Reassign waters to push at step: 196300 PRESSURE: 447300 -14.3426 51.9383 -21.3191 236.963 -501.372 -22.6153 -153.72 -114.58 21.6247 GPRESSURE: 447300 21.4953 30.59 20.1736 225.259 -440.759 -15.0704 -253.312 -62.0005 -29.2844 PRESSAVG: 447300 4.72626 -15.9748 -231.856 67.8837 -5.40328 -93.028 -336.491 -26.2533 42.1883 GPRESSAVG: 447300 0.374141 -22.8691 -228.567 73.0168 9.40012 -86.9134 -330.646 -20.0722 31.6581 ENERGY: 447300 2747.7797 12107.4705 6317.6454 246.6888 -122263.4933 1940.3220 711.8795 0.0000 30918.2858 -67273.4217 301.0776 -67060.9062 -67053.8774 300.8197 -164.6965 -149.5160 457500.6895 13.8371 13.8108 PRESSURE: 447350 496.04 147.256 187.606 280.989 185.135 463.555 316.88 285.653 190.13 GPRESSURE: 447350 461.498 273.127 230.934 222.709 237.428 466.408 509.775 399.573 269.029 PRESSAVG: 447350 2.66982 147.845 -87.3105 312.368 46.7878 227.592 -20.8403 53.4858 36.5622 GPRESSAVG: 447350 4.05601 146.304 -87.6468 310.386 41.3123 234.343 -18.5684 44.6816 37.7361 ENERGY: 447350 2701.6860 12111.3377 6230.2112 259.6467 -121954.9703 1777.2748 711.9175 0.0000 30751.2470 -67411.6494 299.4510 -67197.1192 -67195.5575 301.2258 290.4349 322.6515 457834.9074 28.6733 27.7015 LDB: TIME 5530.09 LOAD: AVG 2.61057 MAX 2.73094 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.694478 LDB: TIME 5530.09 LOAD: AVG 2.61057 MAX 2.65604 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.694478 TCL: membrane dimensions at step 196400: {16.602751248 -15.345526196} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 21124 21280 21766 23473 23800 24184 25804 25852 25921 26512 27235 27940 28159 28861 28984 30702 30834 30945 34621 34717 36633 36642 36720 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4855 4948 4966 5113 5158 5200 9906 10350 10455 10461 10545 10590 10596 10617 10698 10821 14913 14949 14994 15066 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19819 19834 21346 22462 24229 24487 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43846 TCL: Reassign waters to push at step: 196400 PRESSURE: 447400 -513.328 -95.4998 -143.898 -133.8 566.214 160.968 112.635 154.97 -263.044 GPRESSURE: 447400 -485.396 12.9381 -240.9 -61.6949 611.658 237.642 54.1673 -10.7231 -242.303 PRESSAVG: 447400 -46.9263 -29.2713 -12.8575 15.7679 -25.518 306.991 229.434 230.859 -152.701 GPRESSAVG: 447400 -44.3327 -22.0417 -5.07851 12.5988 -21.5648 307.125 213.222 234.77 -159.837 ENERGY: 447400 2793.1437 12047.4035 6255.9793 245.5924 -121749.7749 1566.6400 706.6625 0.0000 30795.8226 -67338.5309 299.8851 -67126.8182 -67116.2043 301.1912 -70.0526 -38.6801 457405.9619 -75.0486 -75.2447 PRESSURE: 447450 572.479 87.6359 -325.581 -143.292 225.381 84.3278 -227.13 50.1507 149.94 GPRESSURE: 447450 545.11 85.869 -235.62 -213.635 204.132 90.2385 -148.85 47.3811 249.802 PRESSAVG: 447450 54.0809 -121.136 -201.673 -254.752 140.078 338.502 -81.599 266.241 101.521 GPRESSAVG: 447450 54.7852 -117.216 -198.758 -250.45 137.022 339.169 -71.194 267.933 101.626 ENERGY: 447450 2852.6483 11931.1076 6359.9128 278.8258 -122166.7609 1890.3055 734.0522 0.0000 30816.2207 -67303.6881 300.0837 -67089.1973 -67087.6106 301.4019 315.9336 333.0149 456330.0008 98.5599 97.8110 TCL: membrane dimensions at step 196500: {16.5836207336 -15.386146596} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20818 21124 21280 21766 23473 23800 24184 25804 25852 25921 26512 27235 27763 28159 28861 28984 30702 30834 30867 30945 34621 34717 36633 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4462 4480 4552 4585 4624 4651 4681 4771 4855 4948 4966 5113 5158 5200 9906 10350 10461 10545 10590 10596 10617 10698 10821 14913 14931 14949 14994 15066 15288 15357 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19819 19834 20764 21346 22462 24127 24487 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43846 TCL: Reassign waters to push at step: 196500 PRESSURE: 447500 -338.256 -91.6281 -306.191 -460.074 -235.368 -143.252 -162.881 -9.60411 -655.3 GPRESSURE: 447500 -319.581 -46.3506 -266.945 -422.98 -185.243 -105.189 -156.621 -12.7432 -638.101 PRESSAVG: 447500 -17.6208 117.934 -357.968 -229.78 32.0759 112.184 -205.781 127.013 -118.515 GPRESSAVG: 447500 -17.3858 99.1213 -364.317 -235.668 29.9186 109.022 -202.555 129.307 -112.457 TIMING: 447500 CPU: 5523.98, 0.028196/step Wall: 5523.98, 0.028196/step, 0.426856 hours remaining, 87923 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 447500 2788.4393 12083.7661 6353.9482 261.0963 -122285.3980 1851.9732 740.0517 0.0000 30928.5332 -67277.5901 301.1774 -67058.8700 -67071.7436 301.2312 -409.6414 -380.9751 457693.0412 -34.6865 -33.3081 PRESSURE: 447550 -447.959 480.68 292.349 504.194 -613.915 -46.7831 265.838 228.917 -469.32 GPRESSURE: 447550 -354.432 574.046 205.442 398.071 -649.643 -88.1829 109.717 75.6724 -414.806 PRESSAVG: 447550 59.317 142.314 -155.822 -29.8721 -61.6129 -169.397 -61.9887 91.3326 -30.4352 GPRESSAVG: 447550 51.3116 167.495 -152.193 -36.2106 -53.9457 -162.664 -74.5365 78.4121 -28.3864 ENERGY: 447550 2750.2346 12128.9503 6308.3800 260.1914 -122199.7613 1666.4071 733.9966 0.0000 31154.9157 -67196.6856 303.3819 -66981.5532 -66978.1849 302.1425 -510.3981 -472.9603 457510.5891 -10.9104 -10.3402 TCL: membrane dimensions at step 196600: {16.584963648 -15.3704290898} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 20485 21124 21280 21766 23473 23800 24184 25804 25852 25921 26512 27235 28159 28861 28984 30702 30834 30867 30945 34621 34717 36633 36720 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 4966 5113 5158 5200 5662 9906 10188 10350 10455 10461 10509 10545 10590 10596 10617 10698 10821 14913 14949 14994 15066 15288 15357 15387 15396 15471 15825 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24127 24487 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40057 40090 40264 43846 46897 TCL: Reassign waters to push at step: 196600 PRESSURE: 447600 -169.65 218.432 105.069 381.647 53.4371 57.8584 -41.0552 28.1888 108.463 GPRESSURE: 447600 -139.417 177.079 201.031 341.423 102.509 143.3 -53.8076 51.1441 110.701 PRESSAVG: 447600 -40.1527 164.381 135.462 278.743 7.55045 -38.6213 80.621 81.9332 21.5084 GPRESSAVG: 447600 -35.9141 152.339 143.005 278.907 4.82766 -45.6899 80.6463 93.24 14.8785 ENERGY: 447600 2733.6851 11950.3529 6304.8821 253.8279 -122106.2160 1933.8626 724.2326 0.0000 30855.6809 -67349.6920 300.4680 -67138.0889 -67119.0457 301.1348 -2.5833 24.5979 457874.4991 -3.6979 -5.4026 PRESSURE: 447650 -486.978 -209.703 289.27 -2.56913 415.548 90.4499 154.886 -231.202 35.7061 GPRESSURE: 447650 -463.364 -167.895 365.223 41.2298 418.977 29.2459 187.023 -273.575 84.0775 PRESSAVG: 447650 -63.3051 -45.0946 294.843 131.556 -88.2775 200.304 157.841 -58.4964 -75.2855 GPRESSAVG: 447650 -64.1934 -42.3567 283.088 142.81 -86.5079 203.317 165.97 -58.8263 -76.4812 ENERGY: 447650 2808.4502 12016.6999 6363.7091 248.9504 -121710.3669 1537.3091 732.8639 0.0000 30775.3314 -67227.0530 299.6856 -67010.6458 -67012.4206 299.9130 -11.9080 13.2300 458572.7568 -75.6227 -75.7275 TCL: membrane dimensions at step 196700: {16.5635438612 -15.3457881172} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10275 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 19126 19132 19300 19390 19711 19981 21124 21280 21766 23473 23800 24184 25804 25852 25921 26512 27235 28159 28984 30702 30834 30945 32708 34621 34717 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4855 4948 4966 5113 5158 5200 9855 9906 10188 10350 10455 10461 10545 10590 10596 10614 10617 10698 10821 14913 14949 14994 15066 15288 15357 15387 15396 15471 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19834 21346 22462 24127 24487 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32807 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 46897 TCL: Reassign waters to push at step: 196700 PRESSURE: 447700 -88.1794 -189.8 108.573 -168.625 -159.621 678.992 203.737 548.047 244.238 GPRESSURE: 447700 -1.30867 -80.6015 91.0407 -70.6574 -80.0966 699.938 219.491 396.879 197.994 PRESSAVG: 447700 41.0419 -215.07 268.29 -80.0513 -22.116 192.096 214.915 -81.4939 -130.017 GPRESSAVG: 447700 39.5433 -203.71 263.832 -82.6008 -22.1995 192.873 225.507 -82.1142 -130.172 ENERGY: 447700 2758.5228 12025.3956 6299.6137 236.7171 -122056.4331 1844.9906 721.9874 0.0000 30891.5545 -67277.6513 300.8173 -67064.1198 -67049.3708 301.6803 -1.1876 38.8630 458283.6987 -37.0305 -37.6094 PRESSURE: 447750 -934.418 84.9106 -292.077 96.3296 -306.569 -184.347 -77.2663 143.843 -774.15 GPRESSURE: 447750 -787.138 -50.1535 -388.775 -7.48962 -362.173 -204.978 -91.3586 189.05 -802.314 PRESSAVG: 447750 -32.9691 -157.17 -217.919 -155.033 30.5166 101.645 48.7273 256.696 -17.9208 GPRESSAVG: 447750 -27.8189 -170.726 -222.267 -157.836 26.157 103.625 37.0468 247.768 -19.1403 ENERGY: 447750 2726.2367 12072.8061 6297.7049 258.9818 -122063.6251 1666.3901 724.9987 0.0000 30985.3185 -67331.1884 301.7304 -67115.2781 -67113.7808 300.8727 -671.7125 -650.5415 459111.3408 -6.7911 -6.9341 TCL: membrane dimensions at step 196800: {16.5585925625 -15.3711621309} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 21124 21280 21766 23452 23473 23800 24184 25804 25852 26512 27235 27763 28159 28861 28984 30702 30834 30867 30945 32708 34621 34717 36642 36720 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 4966 5113 5158 5200 9855 9906 10188 10350 10461 10545 10590 10596 10698 10821 14949 14994 15066 15288 15357 15387 15396 15522 16026 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19819 19834 20764 21346 22462 24127 24487 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32807 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40057 40090 40264 43846 43858 TCL: Reassign waters to push at step: 196800 PRESSURE: 447800 164.181 17.3251 -272.491 -63.3685 -123.817 -318.596 -400.168 203.954 239.41 GPRESSURE: 447800 212.136 125.524 -118.525 63.5779 -43.8559 -167.439 -270.645 258.102 172.664 PRESSAVG: 447800 39.5338 101.932 -7.97725 76.6117 -7.49539 -247.294 -9.42371 217.364 -31.8117 GPRESSAVG: 447800 43.6343 106.673 4.89476 74.9362 -8.30551 -243.311 -10.2964 224.717 -35.0036 ENERGY: 447800 2783.9986 12111.3629 6273.2221 237.7750 -122286.5690 1789.2036 731.1714 0.0000 30987.5538 -67372.2815 301.7522 -67158.6948 -67147.4231 300.8856 93.2579 113.6478 458317.4287 0.0756 0.1084 PRESSURE: 447850 31.5295 35.584 -17.7111 185.437 249.829 270.243 -149.974 391.009 -580.781 GPRESSURE: 447850 40.4526 50.7709 38.6313 234.045 167.68 184.676 -172.051 439.009 -402.306 PRESSAVG: 447850 -34.8783 191.745 102.671 184.939 10.6409 -141.601 -49.0622 284.237 79.852 GPRESSAVG: 447850 -37.9525 193.516 111.918 190.8 14.789 -145.156 -50.7993 272.397 76.4222 ENERGY: 447850 2794.7049 12102.8012 6295.6139 244.8005 -121852.5048 1493.8135 742.5608 0.0000 30884.6141 -67293.5958 300.7497 -67071.8763 -67093.7968 300.7405 -99.8076 -64.7245 458567.0046 18.5382 17.7529 TCL: membrane dimensions at step 196900: {16.5108921978 -15.3522741926} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5533 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 21124 21280 21766 23473 23800 24184 25804 25852 27235 27763 28159 28861 28984 30702 30834 30945 32708 34621 34717 36642 36720 40486 40735 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 4966 5113 5158 5200 9855 9906 10188 10350 10461 10545 10590 10596 10617 10698 10818 10821 14913 14949 14994 15057 15066 15288 15357 15387 15396 15471 15522 16068 16077 19000 19030 19060 19147 19195 19333 19411 19558 19627 19744 19813 19819 19834 20764 21346 22462 24487 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40057 40090 40264 43846 43858 TCL: Reassign waters to push at step: 196900 PRESSURE: 447900 -262.571 -335.81 186.117 -143.945 -90.3973 149.596 147.633 63.9147 175.243 GPRESSURE: 447900 -173.3 -199.551 239.592 -73.2313 -119.831 137.246 118.091 57.631 188.191 PRESSAVG: 447900 -10.4507 -124.169 -188.155 96.6876 -3.22305 202.709 -299.605 183.04 16.2324 GPRESSAVG: 447900 -7.98563 -117.375 -200.682 94.149 -7.11284 200.397 -295.533 188.503 17.2078 ENERGY: 447900 2759.8108 12211.2531 6292.4398 276.5712 -122137.9806 1568.5205 720.4415 0.0000 30886.0375 -67422.9062 300.7636 -67205.1693 -67211.3005 300.3816 -59.2418 -34.9798 458145.7614 0.8529 0.7031 PRESSURE: 447950 60.7022 -575.676 -124.259 -471.087 518.703 199.64 -120.011 70.3035 168.714 GPRESSURE: 447950 147.188 -564.675 44.0468 -463.421 527.352 199.328 -114.443 117.581 118.31 PRESSAVG: 447950 22.6114 -306.783 146.211 -151.514 10.9424 144.055 127.795 17.861 48.2858 GPRESSAVG: 447950 19.28 -311.202 148.535 -151.727 16.7031 139.284 129.854 26.0046 45.0784 ENERGY: 447950 2832.0319 12039.5509 6341.9725 250.6608 -122498.6944 2028.8301 716.5181 0.0000 30766.8676 -67522.2626 299.6032 -67303.1398 -67315.6196 301.2185 249.3731 264.2832 457314.9172 27.2798 27.0205 TCL: membrane dimensions at step 197000: {16.4991083279 -15.2935585241} TCL: Waters to push Up: 4453 4501 4564 4630 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20539 21124 21280 21766 23473 23800 24184 25804 25852 26512 27235 27763 28159 28861 28984 30702 30867 30945 34621 34717 36642 36720 40486 40735 40900 42922 43003 44644 44710 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 4966 5113 5158 5200 9906 9939 10350 10383 10461 10545 10590 10596 10698 10821 14913 14949 14994 15066 15288 15357 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19147 19195 19333 19411 19450 19558 19627 19744 19813 19819 19834 19861 20764 21346 22462 24127 24487 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39694 39946 40057 40090 40264 43846 46897 TCL: Reassign waters to push at step: 197000 PRESSURE: 448000 369.293 -163.675 57.0385 -164.612 -17.7587 -125.082 41.2365 -327.707 1.32098 GPRESSURE: 448000 334.853 -253.053 29.5752 -75.8733 -136.56 -92.9029 158.863 -353.996 114.754 PRESSAVG: 448000 10.5995 -301.553 -47.7815 -270.686 -32.7 113.178 -80.6503 10.2152 -9.44001 GPRESSAVG: 448000 7.26237 -301.988 -43.0762 -275.329 -33.6713 108.737 -80.1938 7.74219 -9.25726 TIMING: 448000 CPU: 5537.95, 0.0279262/step Wall: 5537.95, 0.0279262/step, 0.418893 hours remaining, 88040 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 448000 2815.8107 12060.2220 6283.4812 268.1337 -122152.7393 1834.5264 699.2210 0.0000 30707.2825 -67484.0617 299.0229 -67267.3918 -67271.0470 300.1626 117.6185 104.3487 457406.7958 -10.5135 -11.8887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 448000 WRITING COORDINATES TO DCD FILE AT STEP 448000 WRITING COORDINATES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 448050 -100.029 -215.571 268.484 -90.9912 -155.009 5.42709 276.886 -344.26 -293.944 GPRESSURE: 448050 55.082 -275.535 260.07 -31.9855 -217.832 24.3414 240.245 -337.929 -264.794 PRESSAVG: 448050 52.1603 -225.507 9.66661 -186.297 100.249 22.7169 -18.8245 -248.146 82.7841 GPRESSAVG: 448050 61.2693 -237.841 6.30856 -183.935 87.3597 29.9942 -23.2121 -258.554 85.8975 ENERGY: 448050 2721.3846 12170.4143 6291.3801 257.7268 -121733.3093 1561.7732 703.1179 0.0000 30571.7748 -67455.7376 297.7034 -67239.8008 -67240.3139 300.2284 -182.9940 -142.5144 457240.3247 78.3977 78.1755 TCL: membrane dimensions at step 197100: {16.4825543483 -15.2528674982} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10386 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 21124 21280 21766 23473 23800 24184 25804 25852 25921 27235 27763 28159 28861 30702 30834 30945 32708 34621 34717 36633 36642 36720 40486 40735 40900 41395 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4948 4966 5113 5158 5200 9855 9906 9939 10350 10461 10545 10590 10596 10698 10821 14949 14994 15066 15288 15357 15387 15396 15471 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19450 19558 19627 19744 19813 19819 19834 19861 20764 21346 22462 24487 24979 26110 26527 26746 27346 27514 28519 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43858 45274 46897 TCL: Reassign waters to push at step: 197100 PRESSURE: 448100 63.9158 74.9934 343.059 289.395 139.962 385.816 145.508 111.372 -258.741 GPRESSURE: 448100 33.0077 65.135 316.839 159.396 180.771 372.094 193.751 173.436 -207.493 PRESSAVG: 448100 1.15754 -179.894 242.587 -3.97843 -49.5512 310.038 194.629 -65.2275 -37.0741 GPRESSAVG: 448100 -5.6438 -187.601 238.274 7.08805 -45.3281 306.855 193.484 -59.4392 -34.9699 ENERGY: 448100 2818.8664 11979.7484 6281.2250 222.8026 -121720.7017 1479.8457 728.8587 0.0000 30743.9811 -67465.3739 299.3803 -67249.1201 -67248.6386 299.6101 -18.2878 2.0950 456530.2656 -28.4892 -28.6473 PRESSURE: 448150 -131.552 -75.3019 415.202 -72.9874 -266.792 201.041 123.332 535.841 -85.4784 GPRESSURE: 448150 -32.6415 -133.088 337.985 -106.757 -313.096 203.149 129.036 483.409 -94.0762 PRESSAVG: 448150 14.3648 13.662 72.3301 146.785 -67.6646 96.6218 -115.619 164.902 -68.4968 GPRESSAVG: 448150 12.1937 23.4389 75.5484 133.687 -65.184 96.8816 -117.807 155.828 -74.3566 ENERGY: 448150 2775.2263 12036.9025 6263.9606 226.6659 -121931.9521 1592.5610 718.0494 0.0000 30849.2617 -67469.3245 300.4055 -67249.6275 -67261.4992 299.8674 -161.2742 -146.6045 457069.8440 -40.5988 -42.4490 TCL: membrane dimensions at step 197200: {16.4919808637 -15.2829557902} TCL: Waters to push Up: 4453 4501 4564 4630 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 21280 21766 22450 23473 23800 24184 25804 25852 25921 26512 27235 27763 28159 28984 30702 30834 30945 32708 34621 34717 36642 36720 40486 40735 40900 41395 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 4966 5113 5158 5200 9855 9876 9906 9939 10350 10461 10545 10590 10596 10698 10821 14913 14949 14994 15057 15066 15288 15357 15387 15396 15471 16068 16077 19030 19060 19147 19195 19234 19333 19411 19450 19558 19627 19678 19744 19813 19819 19834 19861 20764 21346 22462 24487 24979 26110 26527 26746 27346 28519 28618 30876 30882 30897 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40057 40090 40264 43846 45217 46897 TCL: Reassign waters to push at step: 197200 PRESSURE: 448200 647.922 -34.4446 683.8 55.5575 83.7072 34.1896 285.452 90.9128 84.0772 GPRESSURE: 448200 568.996 34.5264 759.439 -39.8617 91.9566 109.266 189.636 132.924 161.296 PRESSAVG: 448200 -87.4231 4.78454 288.019 44.9659 34.8039 -184.069 -73.7349 76.9245 2.683 GPRESSAVG: 448200 -80.0952 7.56267 290.007 49.9471 21.878 -188.153 -70.719 71.4968 10.9643 ENERGY: 448200 2828.1264 12006.3357 6296.6718 264.3986 -122003.4136 1631.3998 738.8140 0.0000 30699.6176 -67538.0496 298.9483 -67318.6343 -67331.3433 299.7715 271.9020 274.0830 456466.1199 -16.6454 -15.7509 PRESSURE: 448250 -225.039 190.072 783.009 220.14 -5.75814 91.0955 206.96 -350.767 -95.933 GPRESSURE: 448250 -303.463 140.292 780.887 297.347 136.096 81.0606 263.307 -358.531 -90.8844 PRESSAVG: 448250 53.6897 129.008 681.383 230.458 -6.22904 -71.6195 176.173 -269.253 30.9007 GPRESSAVG: 448250 48.6557 131.762 687.67 231.518 2.74612 -74.5222 175.974 -264.774 20.1016 ENERGY: 448250 2721.5150 11946.5739 6302.6643 252.4670 -121922.9057 1539.9084 729.8488 0.0000 30870.5154 -67559.4130 300.6125 -67349.4673 -67328.0021 299.5605 -108.9100 -86.0841 457276.1719 26.1205 23.8345 TCL: membrane dimensions at step 197300: {16.4881009215 -15.249435676} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20539 21124 21280 21766 22450 23452 23473 23800 24184 25804 25852 26512 27763 28159 30702 30834 30867 30945 34621 34717 36633 36642 36720 40486 40735 40900 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 4966 5113 5158 5200 9876 9906 9939 10350 10461 10545 10590 10596 10617 10698 10821 14913 14949 14994 15057 15066 15288 15357 15387 15396 15471 16068 16077 19030 19060 19147 19195 19333 19411 19450 19558 19627 19678 19813 19819 19834 20764 21346 22462 24127 24487 24979 26110 26527 26746 27346 28519 30876 30882 30885 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43858 45217 45253 45319 46897 TCL: Reassign waters to push at step: 197300 PRESSURE: 448300 88.1274 -268.843 284.786 -412.779 450.523 13.7851 -4.27469 -410.184 791.248 GPRESSURE: 448300 113.016 -183.529 388.865 -397.592 409.249 -10.363 57.4473 -361.962 868.026 PRESSAVG: 448300 -37.801 54.6664 467.112 4.55106 -43.0665 116.71 38.2093 -405.903 65.1755 GPRESSAVG: 448300 -32.186 58.0824 455.901 -2.34825 -40.2347 118.496 42.0635 -405.445 60.2135 ENERGY: 448300 2714.7638 12073.8654 6307.4270 236.4710 -122205.7944 1772.8760 717.3580 0.0000 30828.5292 -67554.5039 300.2036 -67337.5344 -67345.0344 299.6406 443.2994 463.4304 456632.3700 -5.2307 -4.0691 PRESSURE: 448350 -87.7538 -21.653 -435.78 -5.29162 119.683 195.382 -467.705 133.187 -717.882 GPRESSURE: 448350 -115.379 -207.449 -483.741 86.4137 174.602 116.016 -392.516 70.0864 -685.094 PRESSAVG: 448350 38.1617 -0.678404 -6.29147 -47.405 -3.02085 47.7187 -119.681 -221.25 -32.6947 GPRESSAVG: 448350 27.2977 -4.05379 0.43474 -32.0367 -1.73647 32.9235 -125.61 -221.08 -24.1004 ENERGY: 448350 2759.3499 11962.3441 6317.1066 256.5098 -122005.3139 1675.3476 718.0936 0.0000 30718.2723 -67598.2899 299.1299 -67382.9057 -67382.5065 299.1436 -228.6507 -208.6235 457944.7339 0.8154 0.4870 TCL: membrane dimensions at step 197400: {16.4938416911 -15.2842840956} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20539 21124 21280 21766 22450 23800 24184 25804 25852 26512 27235 27763 28159 30702 30945 34621 34717 36642 36720 40486 40735 40900 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4966 5113 5158 5200 5662 9855 9906 9939 10350 10461 10545 10590 10596 10698 10821 14913 14949 14955 14994 15066 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19558 19627 19678 19744 19813 19819 19834 19861 20764 21346 22462 24127 24487 24979 25456 26110 26527 26746 27346 27514 28519 30876 30882 30885 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38833 39643 39829 39946 40057 40090 40264 43858 45319 46897 TCL: Reassign waters to push at step: 197400 PRESSURE: 448400 83.48 -31.6276 155.14 164.863 126.017 -238.135 150.727 -120.05 647.171 GPRESSURE: 448400 137.816 -21.7476 267.938 88.0277 133.638 -159.9 193.616 -108.343 679.839 PRESSAVG: 448400 -13.0927 -143.457 -268.6 -40.9243 -66.5343 87.4416 -241.826 85.5296 -18.937 GPRESSAVG: 448400 0.134865 -142.682 -276.579 -53.2363 -77.3663 101.503 -240.523 78.9921 -21.6679 ENERGY: 448400 2777.5180 11966.5503 6276.9623 236.1181 -121943.0973 1714.5016 722.8310 0.0000 30738.0352 -67510.5807 299.3224 -67295.5624 -67294.2193 299.4091 285.5560 317.0977 457903.8030 -32.8547 -32.9664 PRESSURE: 448450 101.21 73.7062 473.081 341.804 474.23 122.777 292.617 115.405 28.5363 GPRESSURE: 448450 111.53 110.509 421.017 122.392 433.249 173.471 394.228 -20.1867 149.853 PRESSAVG: 448450 72.3797 -97.6993 193.636 160.462 -81.5801 -9.25207 52.6574 154.222 62.8026 GPRESSAVG: 448450 75.643 -90.0714 188.816 162.152 -83.0791 -12.0226 42.5597 156.455 68.4589 ENERGY: 448450 2742.3483 11946.1863 6272.4508 258.5105 -121914.5608 1640.2141 709.0777 0.0000 30814.6875 -67531.0857 300.0688 -67314.5414 -67317.6927 299.8564 201.3254 231.5444 457706.0841 17.8674 20.3409 TCL: membrane dimensions at step 197500: {16.4820344946 -15.3101803154} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20539 21124 21280 21766 23473 23701 23800 24184 25804 25852 25921 26512 27235 27940 28159 30702 30834 30867 30945 32654 32708 34621 34717 36642 36720 40486 40735 40900 41395 41947 42922 43003 44644 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9855 9876 9906 9939 10350 10461 10545 10590 10596 10617 10698 10821 14913 14949 14994 15057 15066 15288 15357 15387 15396 15471 15522 15615 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19450 19558 19627 19678 19744 19813 19819 19834 19861 20764 21346 22462 24127 24487 24979 25456 26110 26527 26746 27346 27514 28519 30876 30882 30897 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43858 46897 TCL: Reassign waters to push at step: 197500 PRESSURE: 448500 8.03543 -28.7852 360.264 120.582 -175.685 323.227 97.9213 180.171 68.8919 GPRESSURE: 448500 -68.5597 -186.647 321.133 122.469 -28.7926 372.438 87.3908 171.641 38.4621 PRESSAVG: 448500 -13.3288 91.4334 230.947 286.708 106.266 230.75 64.0334 168.99 40.1516 GPRESSAVG: 448500 -20.9249 81.4239 234.372 284.889 111.212 231.686 75.6338 166.843 39.6829 TIMING: 448500 CPU: 5552.02, 0.028158/step Wall: 5552.02, 0.028158/step, 0.418459 hours remaining, 87897 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 448500 2779.4636 12012.3448 6292.0666 245.4243 -122237.9072 1980.2105 734.6248 0.0000 30738.5675 -67455.2051 299.3276 -67236.0603 -67249.9021 300.0445 -32.9193 -19.6301 458012.7874 44.3630 43.3233 PRESSURE: 448550 242.017 -57.0862 470.017 -155.886 203.281 237.715 208.355 -106.825 29.7881 GPRESSURE: 448550 309.276 -62.3013 562.236 -127.811 112.601 318.444 212.159 -64.9258 100.688 PRESSAVG: 448550 18.3136 77.1845 518.063 87.4521 -0.347644 363.933 183.95 115.605 -29.3993 GPRESSAVG: 448550 29.0786 76.3436 513.282 88.9291 -5.51508 370.835 186.108 114.105 -30.3769 ENERGY: 448550 2786.4028 12062.8860 6309.9204 252.8598 -122116.7805 1882.2924 715.1799 0.0000 30704.8536 -67402.3856 298.9993 -67184.4665 -67196.9068 299.9845 158.3620 174.1884 458293.2536 -3.8111 -2.2711 TCL: membrane dimensions at step 197600: {16.4817773456 -15.3069542828} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20539 21124 21766 22450 23452 23800 24184 25804 25852 25921 26512 27235 27940 28159 28984 30702 30834 30867 30945 32654 32708 34621 34717 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9855 9906 9939 10350 10461 10545 10590 10596 10617 10698 10821 14913 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15615 16068 16077 19030 19060 19147 19195 19333 19411 19450 19558 19627 19744 19813 19834 20764 21346 22462 24487 24979 25393 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 45253 46897 TCL: Reassign waters to push at step: 197600 PRESSURE: 448600 30.8834 -58.6898 117.919 -51.7731 -246.015 -45.7285 -34.4962 -363.968 315.062 GPRESSURE: 448600 39.6888 -227.638 34.4692 -52.7776 -186.004 47.5454 -86.8569 -548.308 326.316 PRESSAVG: 448600 15.7073 35.9644 219.3 -28.1127 3.80195 445.878 -3.00194 97.1856 17.1861 GPRESSAVG: 448600 10.6167 43.7032 222.048 -27.4406 8.46958 445.337 -3.00305 98.4183 24.098 ENERGY: 448600 2782.2398 11923.2691 6355.1624 246.5018 -122271.8533 1984.8916 738.7161 0.0000 30832.7114 -67408.3610 300.2443 -67195.4073 -67186.5692 300.2905 33.3101 60.0001 458488.8715 12.2318 14.3948 PRESSURE: 448650 25.9747 80.6768 -25.4755 64.2043 71.5365 -78.8996 -274.803 -166.547 208.656 GPRESSURE: 448650 111.458 153.704 -27.6048 52.7937 134.704 -93.8877 -294.077 -187.617 153.852 PRESSAVG: 448650 59.6721 131.213 172.484 132.402 -52.878 -2.35015 -49.132 -168.421 48.6832 GPRESSAVG: 448650 69.3416 109.712 174.097 136.002 -51.8522 -10.0289 -46.1877 -172.329 35.891 ENERGY: 448650 2736.3922 12113.9365 6328.2986 236.6741 -122383.5331 1940.9209 745.2009 0.0000 30785.6964 -67496.4135 299.7865 -67280.7477 -67280.8816 300.6591 102.0556 133.3381 458854.4975 18.4924 17.7935 TCL: membrane dimensions at step 197700: {16.4827304273 -15.2968827771} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14910 14925 14970 14979 14982 15264 15345 15462 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20539 21124 21280 21433 21766 22450 23800 24184 25804 25852 25921 26512 27235 27940 28159 28984 30702 30945 32654 32708 32819 34621 34717 36633 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 5809 9906 9939 10350 10461 10545 10590 10596 10617 10698 10821 10896 14913 14949 14994 15057 15066 15288 15357 15387 15396 15522 15615 16026 16068 16077 19030 19060 19147 19195 19333 19411 19450 19558 19627 19744 19813 19834 19861 20764 21346 22462 24127 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38833 39643 39829 39946 40090 40264 43858 46897 TCL: Reassign waters to push at step: 197700 PRESSURE: 448700 121.1 22.1852 106.828 -97.5393 138.635 -126.811 42.8764 -172.065 459.7 GPRESSURE: 448700 200.609 60.1982 146.436 -96.6256 107.98 -34.672 -111.83 -115.754 463.122 PRESSAVG: 448700 52.8828 162.562 65.0997 83.4117 38.0345 -49.8354 -128.179 -139.015 20.663 GPRESSAVG: 448700 44.4912 184.244 72.6372 86.9441 38.9491 -47.9801 -130.01 -133.338 31.3547 ENERGY: 448700 2807.0383 12042.1320 6303.1978 245.7266 -122142.1997 1900.4247 735.7558 0.0000 30635.2852 -67472.6393 298.3218 -67258.3286 -67254.3088 300.4130 239.8114 257.2369 459212.1899 37.1934 38.2650 PRESSURE: 448750 222.97 -141.863 110.813 11.5447 -665.959 46.3686 94.3157 -50.0302 -327.651 GPRESSURE: 448750 214.594 -151.783 34.8608 -6.02239 -604.695 114.151 -19.1482 -0.911246 -311.815 PRESSAVG: 448750 39.4542 61.8 -150.902 25.323 12.9078 88.0739 -143.505 10.3716 39.7698 GPRESSAVG: 448750 49.4459 41.8414 -152.681 23.7397 15.5459 97.7724 -153.972 9.95007 35.6655 ENERGY: 448750 2795.8099 11935.7744 6345.4633 257.1432 -121988.4030 1570.1650 742.1642 0.0000 30853.3700 -67488.5131 300.4455 -67269.8263 -67281.3421 299.7724 -256.8797 -233.9719 459578.7984 30.7106 33.5524 TCL: membrane dimensions at step 197800: {16.4907793741 -15.3362117651} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 9852 9858 9888 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 19126 19300 19390 19711 19822 19981 20539 21124 21280 21433 21766 22450 23473 23800 24184 25804 25852 25921 26512 27235 27940 28159 28984 30702 30834 30867 30945 32819 34621 34717 36633 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 5809 9855 9906 9939 10350 10461 10545 10590 10596 10698 10821 10896 14949 14955 14994 15057 15066 15288 15357 15387 15396 15615 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19450 19558 19627 19744 19813 19834 19861 20764 21346 22462 24127 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38833 39643 39829 39946 40090 40264 43846 43858 45253 46897 TCL: Reassign waters to push at step: 197800 PRESSURE: 448800 338.954 -218.81 -53.3126 39.7907 -33.1089 233.134 -118.027 141.321 -750.383 GPRESSURE: 448800 261.749 -167.768 82.6028 -5.96855 64.774 141.05 -9.24798 -27.3241 -731.646 PRESSAVG: 448800 -30.3819 -233.274 -57.1495 61.7982 -25.1591 160.534 -83.9204 108.584 -0.537471 GPRESSAVG: 448800 -34.9684 -221.227 -65.1896 50.3511 -23.1445 142.588 -84.0905 107.417 4.75924 ENERGY: 448800 2733.1418 12032.5049 6326.1093 257.6224 -122086.5606 1714.5280 749.0472 0.0000 30724.1163 -67549.4908 299.1868 -67334.6511 -67334.7291 299.4174 -148.1793 -135.0410 458709.6377 -18.6928 -17.7846 PRESSURE: 448850 -392.232 344.667 118.945 141.291 163.84 350.263 128.748 54.6767 -211.187 GPRESSURE: 448850 -270.041 344.917 107.119 176.202 184.018 388.976 37.4046 226.463 -276.45 PRESSAVG: 448850 15.1133 82.2534 -118.36 127.371 -32.726 174.368 -162.655 32.2384 126.108 GPRESSAVG: 448850 9.93346 85.5929 -125.705 131.207 -34.5191 181.289 -157.709 34.8719 135.618 ENERGY: 448850 2849.6372 11920.3804 6352.1184 246.3270 -122038.1315 1772.1036 728.6852 0.0000 30756.5756 -67412.3041 299.5029 -67200.2546 -67189.0120 299.8467 -146.5263 -120.8246 458292.2775 36.1650 37.0106 TCL: membrane dimensions at step 197900: {16.4986217636 -15.3125117711} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5836 5905 9852 9858 9888 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20818 21124 21280 21433 21766 22450 23452 23800 24184 25804 25852 27235 28159 28984 30702 30834 30867 30945 32708 34621 34717 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 5809 9855 9876 9906 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14931 14949 15057 15066 15288 15357 15387 15471 15615 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19450 19558 19627 19834 20764 21346 22462 24127 24229 24979 25456 26110 26527 26746 27346 27514 28519 30876 30882 32807 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38833 39643 39829 39946 40264 43858 46897 TCL: Reassign waters to push at step: 197900 PRESSURE: 448900 -74.0534 316.442 -265.77 -46.8443 -433.032 185.401 -57.4839 44.4232 334.385 GPRESSURE: 448900 -42.0321 320.18 -248.469 -134.892 -409.773 111.54 67.8587 76.5633 383.381 PRESSAVG: 448900 -46.4457 277.441 -160.219 -45.3802 -13.0089 126.718 -60.7721 -110.954 -43.0408 GPRESSAVG: 448900 -39.2869 271.69 -147.816 -49.4731 -17.9782 127.381 -65.4782 -116.388 -48.0675 ENERGY: 448900 2823.2683 11880.9414 6343.3619 247.8099 -121858.8217 1552.8053 736.6136 0.0000 30853.5410 -67420.4803 300.4472 -67204.3682 -67204.9737 300.4131 -57.5668 -22.8079 458305.3232 -34.1652 -35.1109 PRESSURE: 448950 357.24 -73.9182 -471.693 -159.906 141.41 34.6622 -117.231 35.6433 -223.003 GPRESSURE: 448950 322.223 -127.258 -408.853 -196.095 189.935 119.022 -99.6082 137.523 -208.191 PRESSAVG: 448950 36.2414 272.408 -18.7694 43.0127 62.2957 -132.463 217.927 -129.206 55.441 GPRESSAVG: 448950 40.2165 272.475 -29.2872 42.5322 62.4434 -138.85 221.567 -119.992 51.9975 ENERGY: 448950 2820.3003 12057.2379 6354.2764 251.8543 -122186.1013 1794.5384 747.6767 0.0000 30791.0157 -67369.2016 299.8383 -67153.4177 -67156.3423 300.0635 91.8821 101.3224 457237.0659 51.3261 51.5524 TCL: membrane dimensions at step 198000: {16.5226590675 -15.3231967344} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9888 9918 9942 9987 10047 10062 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19300 19390 19711 19822 19981 20539 20818 21124 21280 21766 22450 23452 23473 23800 24184 25804 25921 26512 27235 27763 28159 28984 30702 30834 30945 34621 34717 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 4966 5113 5158 5200 5662 5809 9855 9906 10098 10350 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 15057 15066 15093 15288 15357 15387 15471 15615 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19450 19558 19627 19678 19834 20764 21346 22462 24127 24979 26110 26527 26746 27346 27514 28519 30876 30882 30897 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38833 39643 39829 39946 40264 43858 46897 TCL: Reassign waters to push at step: 198000 WRITING COORDINATES TO DCD FILE AT STEP 449000 WRITING COORDINATES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART COORDINATES PRESSURE: 449000 -364.502 28.137 156.845 -18.2387 833.172 -3.27533 332.641 126.305 -661.568 GPRESSURE: 449000 -237.82 -179.88 290.939 227.138 700.757 44.6501 167.274 120.841 -569.646 PRESSAVG: 449000 42.2294 184.208 -219.164 135.148 7.77816 -8.12395 55.5125 32.9791 54.2308 GPRESSAVG: 449000 39.0474 186.048 -215.834 137.853 9.58139 -4.49558 52.1588 30.6181 52.903 TIMING: 449000 CPU: 5565.99, 0.0279378/step Wall: 5565.99, 0.0279378/step, 0.411306 hours remaining, 88180 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 449000 2784.2282 12069.8503 6358.3140 240.3192 -122474.6730 2018.1840 757.1235 0.0000 30926.7320 -67319.9217 301.1599 -67107.1613 -67099.6784 301.6518 -64.2993 -35.5698 457301.7080 34.7461 33.8439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 449000 WRITING VELOCITIES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 449050 -388.41 133.885 -42.804 232.876 108.424 -109.136 -104.146 -86.641 -371.847 GPRESSURE: 449050 -312.148 177.556 -4.39174 130.958 30.4655 -95.5103 7.1843 37.3874 -316.049 PRESSAVG: 449050 -13.2949 -24.4089 -69.2101 10.7253 -23.3475 18.2734 7.93887 105.01 6.13601 GPRESSAVG: 449050 -10.3128 -19.9016 -67.3937 10.59 -33.5595 19.9736 9.50987 107.668 10.0207 ENERGY: 449050 2735.4655 12104.5086 6333.8161 272.1447 -122328.0516 1866.7266 714.0958 0.0000 30900.8443 -67400.4500 300.9078 -67185.1088 -67185.5222 301.2464 -217.2775 -199.2441 457405.3696 -10.1688 -11.2839 TCL: membrane dimensions at step 198100: {16.5329016983 -15.3344552348} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19300 19390 19711 19822 19981 20539 20818 21124 21280 21433 21766 23452 23800 24184 25804 26512 27235 28159 28984 30702 30834 30945 34621 34717 36642 36720 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 4966 5113 5158 5200 5662 5809 9855 9906 10350 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14931 14949 15066 15093 15288 15357 15387 15471 15615 15825 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19450 19558 19627 19678 19744 19834 20764 21346 22462 24229 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38833 39643 39829 39946 40264 43858 46897 TCL: Reassign waters to push at step: 198100 PRESSURE: 449100 -236.159 12.1349 389.791 315.693 48.3019 220.028 106.399 -307.209 204.527 GPRESSURE: 449100 -311.671 -63.9506 237.931 144.746 235.923 259.791 232.855 -264.736 186.509 PRESSAVG: 449100 -32.3317 -82.8174 208.822 166.383 -37.5467 84.9326 -27.3477 -184.685 38.3354 GPRESSAVG: 449100 -41.6174 -94.2177 199.678 158.571 -32.1536 95.0545 -14.5618 -188.593 43.1105 ENERGY: 449100 2736.7683 12011.9586 6327.2390 259.3146 -122252.0396 1839.4204 740.1841 0.0000 30783.3149 -67553.8397 299.7633 -67335.4719 -67345.9881 300.2930 5.5566 36.9206 457446.4611 -10.5143 -10.2202 PRESSURE: 449150 -73.4057 11.3378 -344 47.9887 -231.849 284.325 -241.205 -86.3969 235.593 GPRESSURE: 449150 14.1216 61.8135 -334.285 91.464 -185.452 93.2079 -148.039 -208.23 201.68 PRESSAVG: 449150 -151.112 73.788 168.81 294.689 29.3871 102.011 92.1339 -384.848 67.7286 GPRESSAVG: 449150 -144.218 68.589 169.942 300.259 34.9443 103.379 78.2131 -386.214 57.3617 ENERGY: 449150 2801.0233 12070.8080 6349.9798 240.0063 -122162.8517 1666.6806 727.4930 0.0000 30747.7897 -67559.0710 299.4174 -67341.9166 -67350.3297 299.6500 -23.2204 10.1164 457862.7820 -17.9989 -17.3040 TCL: membrane dimensions at step 198200: {16.5880358453 -15.3270710253} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20545 20818 21124 21280 21433 21766 23452 23800 24184 25804 26512 27235 28159 28984 30702 30834 30945 32708 32819 34621 34717 36642 36720 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 4966 5113 5158 5200 5662 5809 9855 9906 9939 10098 10350 10461 10545 10590 10596 10617 10698 10818 10821 10896 14949 15057 15066 15288 15357 15387 15471 15615 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19357 19411 19450 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38512 38833 39643 39829 39946 40264 43858 45274 46897 TCL: Reassign waters to push at step: 198200 PRESSURE: 449200 -177.366 347.223 6.6709 178.456 -215.507 -153.197 79.2663 -32.2139 251.456 GPRESSURE: 449200 -99.4875 313.07 106.662 39.2962 -244.178 -110.599 98.5902 18.1889 234.169 PRESSAVG: 449200 1.17165 13.7638 62.1502 -76.8935 8.81271 -37.1357 134.594 -86.1679 61.1609 GPRESSAVG: 449200 0.715322 17.4868 60.6569 -76.9835 -1.85081 -46.2752 132.915 -77.5862 69.4222 ENERGY: 449200 2740.0760 12002.8902 6303.0261 272.0814 -122204.1986 1710.3543 692.0628 0.0000 30921.1110 -67562.5968 301.1052 -67351.5651 -67337.5753 300.2276 -47.1394 -36.4988 458129.8527 23.7151 22.7622 PRESSURE: 449250 -33.9257 133.702 242.966 -211.149 244.132 -63.695 197.108 -97.5337 -524.915 GPRESSURE: 449250 -9.29824 75.9559 204.382 -157.059 383.089 115.355 193.901 -151.223 -552.842 PRESSAVG: 449250 109.697 -27.6009 137.845 -232.597 -90.2193 -122.331 135.219 -16.3688 50.6407 GPRESSAVG: 449250 108.4 -25.6676 132.803 -226.606 -89.3868 -114.329 139.469 -21.2239 51.8821 ENERGY: 449250 2781.0432 12050.9344 6401.6112 267.9266 -121793.1932 1336.5515 712.1857 0.0000 30705.1497 -67537.7910 299.0022 -67319.3529 -67333.5639 299.2963 -104.9031 -59.6840 457635.0725 23.3726 23.6316 TCL: membrane dimensions at step 198300: {16.5689937901 -15.2775961962} TCL: Waters to push Up: 4453 4501 4564 4630 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21766 23452 23800 24184 25804 26512 27235 27940 28159 28984 30702 30834 30945 32708 32819 34621 34717 36642 36720 40486 40735 40900 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5809 9906 9939 10098 10350 10461 10509 10545 10590 10596 10614 10617 10698 10818 10821 10896 14949 15057 15066 15288 15357 15387 15471 15522 15615 15825 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38833 39643 39829 39946 40264 43858 46897 TCL: Reassign waters to push at step: 198300 PRESSURE: 449300 -277.073 120.537 -30.5216 -220.322 -768.956 -225.317 -102.449 -246.025 -121.522 GPRESSURE: 449300 -399.553 209.779 159.51 -308.747 -547.677 -117.891 -55.8405 -238.438 -94.6499 PRESSAVG: 449300 6.70695 53.3457 28.2412 -281.313 56.5241 42.7242 -35.8022 -6.89637 73.2996 GPRESSAVG: 449300 3.45262 43.7722 31.5106 -295.496 63.4603 49.1125 -42.4995 -13.0761 71.2599 ENERGY: 449300 2765.3878 11891.6164 6277.3241 249.5959 -121774.9159 1487.4702 711.3771 0.0000 30892.1298 -67500.0145 300.8229 -67287.5292 -67281.5823 299.2725 -389.1834 -347.2931 457913.8879 45.5102 46.0576 PRESSURE: 449350 166.408 147.215 40.0351 -117.389 -386.409 -246.502 -211.672 -156.171 -472.938 GPRESSURE: 449350 259.746 89.5163 0.874717 -117.179 -328.483 -165.159 -276.821 -243.099 -494.792 PRESSAVG: 449350 -22.9545 205.413 62.3852 -68.6914 -93.0603 -77.0626 -103.988 -69.4213 -5.08413 GPRESSAVG: 449350 -26.0867 201.094 58.9034 -54.8606 -90.2729 -89.3703 -100.017 -55.3036 -1.41111 ENERGY: 449350 2717.6303 12036.2064 6350.9734 250.3606 -121958.1026 1671.8466 705.3915 0.0000 30854.6542 -67371.0396 300.4580 -67156.2439 -67158.4121 299.6675 -230.9796 -187.8427 458269.4127 -40.3663 -39.2569 TCL: membrane dimensions at step 198400: {16.6274494804 -15.3220734606} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5713 5737 5827 5836 5905 9852 9858 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21433 21766 23452 23800 24184 25804 26512 26593 27235 28159 28984 30702 30834 30945 32708 32819 34621 34717 36642 36720 40486 40735 40900 42922 43003 44644 44710 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5809 9855 9876 9906 9939 10098 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 15057 15066 15288 15357 15387 15471 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19357 19411 19450 19558 19627 19678 19744 19813 19834 20764 21346 22462 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38833 39643 39829 39946 40264 43858 46897 TCL: Reassign waters to push at step: 198400 PRESSURE: 449400 -113.683 -117.508 226.244 -345.373 -169.702 -195.114 -46.9293 -411.309 300.554 GPRESSURE: 449400 -48.4049 -25.5955 166.52 -547.14 -88.5064 -143.466 -16.5329 -498.526 221.548 PRESSAVG: 449400 -34.477 57.505 115.531 -203.238 21.7069 -177.893 -220.086 -257.09 -62.0088 GPRESSAVG: 449400 -25.0225 56.236 113.417 -212.594 21.397 -169.636 -231.452 -268.547 -67.9767 ENERGY: 449400 2746.5504 12182.1994 6341.1318 246.0312 -121945.0092 1627.0035 730.4767 0.0000 30728.2546 -67343.3616 299.2271 -67128.1688 -67130.0760 300.1433 5.7230 28.2124 458775.1648 -24.9263 -23.8674 PRESSURE: 449450 -124.06 36.3772 -293.803 -103.545 -282.15 37.1309 -207.658 34.2642 259.095 GPRESSURE: 449450 -104.779 111.605 61.9818 -99.3039 -218.321 -19.1563 -164.234 -80.2649 282.666 PRESSAVG: 449450 -22.5516 19.7084 113.398 -172.739 -47.4145 -92.9248 -38.1351 -229.27 -50.9232 GPRESSAVG: 449450 -25.0228 27.9129 115.757 -174.599 -38.8954 -95.8081 -36.5246 -233.11 -51.5708 ENERGY: 449450 2805.9156 12136.3425 6311.9321 253.8444 -121848.9998 1638.6279 706.1468 0.0000 30735.5225 -67260.6680 299.2979 -67042.6468 -67053.6413 300.2679 -49.0385 -13.4778 459252.0006 -40.2964 -38.4963 TCL: membrane dimensions at step 198500: {16.6349849888 -15.3461154181} TCL: Waters to push Up: 4453 4501 4564 4630 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9888 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 23452 23473 23800 24184 25804 26512 26593 27235 27940 28159 28984 30702 30834 30945 32708 32819 34621 34717 36642 40486 40900 40939 42922 43003 44644 44710 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5809 9906 9939 10098 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 14994 15057 15066 15288 15357 15387 15471 15522 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 30897 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40264 43858 45217 46897 TCL: Reassign waters to push at step: 198500 PRESSURE: 449500 -0.131199 290.204 -299.731 204.06 -498.238 -183.551 90.4893 -97.6967 -333.446 GPRESSURE: 449500 -22.577 236.102 -242.479 80.0738 -512.69 -95.9936 -88.9996 -8.38117 -264.951 PRESSAVG: 449500 -16.03 147.386 -180.296 -8.10875 -50.1373 -49.3496 114.082 29.2184 130.468 GPRESSAVG: 449500 -10.9187 142.539 -173.98 -3.30982 -57.3567 -55.4521 115.561 43.1372 133.044 TIMING: 449500 CPU: 5579.95, 0.0279145/step Wall: 5579.95, 0.0279145/step, 0.407087 hours remaining, 87943 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 449500 2815.5430 12011.3843 6310.8376 265.6189 -121768.8772 1573.0048 727.8165 0.0000 30760.2054 -67304.4668 299.5383 -67086.5487 -67095.9425 300.1224 -277.2715 -266.7391 459828.3568 21.4334 21.5895 PRESSURE: 449550 -495.53 -87.6461 8.4055 73.8504 -747.875 108.107 239.614 -13.7761 565.102 GPRESSURE: 449550 -490.702 -60.4854 32.2826 114.934 -651.58 41.4864 111.04 -44.3167 543.241 PRESSAVG: 449550 2.21638 -48.0208 -121.286 -30.7002 50.7817 105.618 185.563 98.5272 28.191 GPRESSAVG: 449550 -0.430562 -51.8627 -129.711 -31.8507 52.7556 96.56 188.645 90.7775 32.125 ENERGY: 449550 2771.5964 12047.8204 6310.4000 249.2886 -121839.6900 1699.1709 748.3243 0.0000 30646.7553 -67366.3341 298.4335 -67153.5932 -67142.1839 299.8639 -226.1010 -199.6803 459414.4011 27.0630 28.1500 TCL: membrane dimensions at step 198600: {16.6642250736 -15.3163816843} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 21124 21280 21766 23452 23800 24184 25804 26593 27235 28159 28984 30702 30834 30945 32708 32819 34621 34717 36642 36720 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9909 9939 10098 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 14994 15057 15066 15288 15357 15387 15471 15522 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19357 19411 19558 19627 19813 19834 20764 21346 22462 24229 24487 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40264 43846 43858 45217 TCL: Reassign waters to push at step: 198600 PRESSURE: 449600 351.077 -193.807 241.994 130.599 92.6375 220.248 396.405 73.2271 80.8441 GPRESSURE: 449600 392.375 -51.1287 235.432 102.774 72.1479 220.591 354.789 72.1715 140.042 PRESSAVG: 449600 -5.03444 -268.752 103.284 34.6882 -30.2733 311.263 310.179 120.871 11.5152 GPRESSAVG: 449600 -5.38409 -246.381 107.119 35.4393 -30.4319 327.278 306.784 113.219 7.5666 ENERGY: 449600 2748.1674 12039.8001 6374.5058 262.8321 -122008.7638 1773.7899 693.4501 0.0000 30802.3300 -67313.8882 299.9485 -67095.9202 -67103.8096 300.5536 174.8528 201.5216 458781.1057 -7.9308 -9.4165 PRESSURE: 449650 -20.1413 -149.923 121.492 30.5184 -138.117 -227.321 172.583 -223.351 -591.854 GPRESSURE: 449650 -5.9442 -291.407 264.271 -24.9088 -15.468 -329.432 163.889 -260.8 -640.558 PRESSAVG: 449650 55.2219 -311.965 130.827 -13.7552 -3.6942 -74.3842 211.996 -77.5154 22.5348 GPRESSAVG: 449650 48.7007 -323.959 130.39 -9.88312 -7.19837 -78.1405 222.034 -72.1519 27.2639 ENERGY: 449650 2735.7178 12056.4588 6333.8186 235.8819 -122186.0838 1903.8520 725.1713 0.0000 30786.4998 -67408.6835 299.7943 -67195.8306 -67185.3231 299.6736 -250.0373 -220.6567 459114.1242 24.6875 22.9221 TCL: membrane dimensions at step 198700: {16.657701928 -15.2922814494} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21280 21433 21766 23452 23800 24184 25804 26512 26593 27235 27763 27940 28159 28861 28984 30702 30834 30945 32708 32819 34621 34717 36633 36642 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9876 9906 9939 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 14994 15057 15066 15288 15357 15387 15471 15522 15876 16026 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19450 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 39643 39829 39946 40264 43858 45217 46897 TCL: Reassign waters to push at step: 198700 PRESSURE: 449700 -268.391 110.473 -403.361 267.35 600.601 223.485 -569.981 274.019 309.045 GPRESSURE: 449700 -270.992 129.625 -444.18 259.277 638.556 129.22 -477.876 296.532 326.217 PRESSAVG: 449700 -76.3272 -174.28 44.8179 0.503422 -30.125 -196.442 -37.5832 -157.543 -78.2835 GPRESSAVG: 449700 -78.9292 -171.842 43.6801 -9.26475 -26.9397 -198.064 -47.0691 -163.679 -84.3294 ENERGY: 449700 2734.2055 11942.8799 6323.6978 252.9731 -122265.6513 1861.8657 726.7447 0.0000 30966.0417 -67457.2429 301.5427 -67242.6648 -67238.8189 300.6819 213.7516 231.2602 458176.5199 -61.5786 -63.3994 PRESSURE: 449750 70.172 -307.418 2.92457 -217.027 147.576 -294.377 286.539 -247.768 -347.065 GPRESSURE: 449750 107.13 -227.333 10.9159 -22.9251 95.4939 -287.288 174.004 -288.362 -251.957 PRESSAVG: 449750 -0.80032 34.111 -130.455 124.904 40.1631 -100.254 -66.3402 -60.4302 40.5602 GPRESSAVG: 449750 -1.4119 27.9983 -146.349 129.603 31.5883 -96.397 -65.7141 -73.9984 43.3158 ENERGY: 449750 2719.2921 12066.6039 6367.5161 259.7013 -122109.7830 1753.3406 688.9190 0.0000 30885.1824 -67369.2276 300.7553 -67154.7662 -67153.5035 301.2211 -43.1057 -16.4443 457889.7464 26.6410 24.4974 TCL: membrane dimensions at step 198800: {16.650604248 -15.2729968742} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19822 19981 20539 21124 21280 21766 23800 24184 25804 26512 26593 27235 27940 28159 28984 30702 30834 30945 32708 32819 34621 34717 36633 36642 40486 40735 40900 40939 41395 42922 43003 44644 44710 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4897 4966 5113 5158 5200 5323 5662 5809 9855 9906 9939 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 15876 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19357 19411 19450 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40264 43858 45217 45253 TCL: Reassign waters to push at step: 198800 PRESSURE: 449800 -581.708 -126.989 127.424 16.1381 -287.038 -241.208 406.061 15.6401 409.698 GPRESSURE: 449800 -461.322 -171.693 157.636 -95.635 -337.084 -350.064 407.147 -55.1633 422.699 PRESSAVG: 449800 -43.2954 -41.3002 8.6011 77.956 36.2526 -236.083 310.939 -107.672 91.3518 GPRESSAVG: 449800 -42.75 -33.1419 15.8081 74.7753 37.9383 -245.172 311.496 -100.846 87.6078 ENERGY: 449800 2782.9326 11991.9821 6393.7844 252.0900 -122135.8740 1869.2029 737.8487 0.0000 30744.2511 -67363.7822 299.3829 -67145.2019 -67157.9589 300.1849 -153.0162 -125.2354 457725.2920 28.1030 27.5987 PRESSURE: 449850 375.949 -165.467 95.1376 45.0242 -23.6586 -272.446 401.335 -207.288 129.124 GPRESSURE: 449850 358.524 16.7401 8.5871 99.5581 33.5979 -231.377 329.862 -56.0502 163.269 PRESSAVG: 449850 135.798 -98.5861 83.4313 120.273 0.360165 -86.8877 373.439 120.041 -38.7585 GPRESSAVG: 449850 138.535 -98.9894 83.0025 109.988 2.61958 -78.211 361.945 123.97 -45.7315 ENERGY: 449850 2746.5933 12225.6874 6378.4547 237.8281 -122240.9289 1813.1196 693.7038 0.0000 30824.6141 -67320.9277 300.1655 -67107.2078 -67099.6682 301.0975 160.4715 185.1304 457541.9345 32.4665 31.8078 TCL: membrane dimensions at step 198900: {16.6715739546 -15.2389899751} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19822 19981 21124 21280 21766 23452 23473 23800 24184 25804 26512 26593 27235 27940 28159 28984 30702 30945 32708 32819 34621 34717 36633 36642 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 14955 14994 15066 15288 15357 15387 15471 15876 16026 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40264 43846 43858 45217 45253 TCL: Reassign waters to push at step: 198900 PRESSURE: 449900 490.316 -245.525 145.22 -301.56 447.142 265.488 539.63 -88.5714 750.427 GPRESSURE: 449900 595.567 -355.495 36.0631 -216.783 479.035 264.592 620.653 -109.53 732.248 PRESSAVG: 449900 -40.3662 -65.976 -180.511 -1.77372 -10.212 117.349 178.775 -56.2759 1.78845 GPRESSAVG: 449900 -38.7083 -61.2982 -185.343 2.45721 -6.99631 116.722 175.89 -42.4798 -0.0790439 ENERGY: 449900 2746.3166 11939.3995 6301.9093 251.2528 -122227.3926 2007.7360 705.0224 0.0000 30855.9045 -67419.8516 300.4702 -67205.7115 -67199.8807 300.4792 562.6279 602.2834 457107.0837 -16.2633 -15.2612 PRESSURE: 449950 -192.941 -40.7376 -115.132 -56.5208 -16.5442 526.119 -28.5026 180.773 -149.151 GPRESSURE: 449950 -126.196 -26.6206 -286.639 -150.305 -106.107 499.876 -69.5925 193.909 -63.308 PRESSAVG: 449950 59.7716 -107.509 -254.503 -138.364 -80.9339 436.907 -34.7597 84.6663 18.1375 GPRESSAVG: 449950 59.3503 -109.088 -266.311 -146.446 -83.8822 445.089 -32.3848 73.6027 18.972 ENERGY: 449950 2749.4292 12029.8458 6353.7412 252.0030 -121935.7581 1624.2930 721.3298 0.0000 30677.8505 -67527.2657 298.7363 -67312.5238 -67310.4738 300.4278 -119.5455 -98.5370 457909.2405 -1.0083 -1.8533 TCL: membrane dimensions at step 199000: {16.6569493081 -15.2337661392} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5086 5215 5284 5416 5482 5533 5611 5713 5737 5827 5836 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19189 19300 19390 19711 19822 19981 20539 20818 21124 21280 21766 23452 23473 23800 24184 25804 26512 26593 26965 27235 27916 27940 28159 28984 30702 30945 32708 32819 34621 34717 36642 40486 40900 41395 42922 43003 44644 44710 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4897 4966 5113 5158 5200 5323 5662 9906 9939 10098 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 14955 14994 15057 15066 15288 15357 15387 15471 15876 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19744 19813 19834 19861 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 28618 30876 30882 30885 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40264 43846 43858 45217 45274 TCL: Reassign waters to push at step: 199000 PRESSURE: 450000 -165.545 -191.529 -219.295 -173.33 200.017 3.10452 -290.623 67.8911 11.9807 GPRESSURE: 450000 -131.353 -187.674 -280.457 -135.474 211.037 19.9171 -338.621 63.0789 90.6439 PRESSAVG: 450000 41.3709 -69.2836 -237.834 -105.65 29.6767 296.077 -197.251 182.266 15.9889 GPRESSAVG: 450000 43.199 -81.6944 -223.155 -96.1441 32.8083 294.169 -186.916 180.976 17.3618 TIMING: 450000 CPU: 5593.9, 0.0278904/step Wall: 5593.9, 0.0278904/step, 0.402861 hours remaining, 88040 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450000 2718.0258 11988.0233 6310.0692 234.9532 -121910.6481 1634.2665 701.2309 0.0000 30906.2672 -67417.8119 300.9606 -67204.1426 -67200.9955 299.2219 15.4841 56.7760 457924.0508 29.0122 31.1230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 WRITING COORDINATES TO DCD FILE AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 450050 -246.549 -60.1224 -159.116 -218.918 -189.957 139.497 -231.6 415.185 -296.178 GPRESSURE: 450050 -141.451 36.0144 -232.005 -157.253 -218.401 67.6434 -296.325 260.349 -226.613 PRESSAVG: 450050 -56.1353 26.7939 -107.404 11.7856 -38.8587 -115.645 -180.513 55.0475 36.4573 GPRESSAVG: 450050 -57.5895 32.6549 -110.411 11.6138 -38.0839 -111.188 -186.535 49.6321 41.9491 ENERGY: 450050 2790.8161 11922.8834 6334.8930 239.6258 -121975.2670 1644.2309 748.9303 0.0000 30828.5553 -67465.3321 300.2039 -67249.8161 -67252.9941 299.9774 -244.2277 -195.4883 458320.4180 -19.5122 -17.9081 TCL: membrane dimensions at step 199100: {16.609018507 -15.2271477265} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5284 5416 5482 5533 5611 5713 5737 5827 5836 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21280 21766 23452 23473 23800 24184 25804 26512 26593 27235 27940 28159 28984 30702 30834 30945 32708 32819 34621 34717 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9909 9939 10098 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15876 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19744 19813 19819 19834 20764 21346 22462 24229 24487 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40264 43846 43858 45217 45274 TCL: Reassign waters to push at step: 199100 PRESSURE: 450100 212.158 100.517 52.4495 -60.6571 -512.509 -265.079 -75.5021 32.1975 -122.686 GPRESSURE: 450100 -33.8857 34.9028 -32.1096 -212.012 -371.018 -227.301 -37.0269 -29.7756 26.3965 PRESSAVG: 450100 -22.1401 124.791 -0.250401 -47.3562 -25.1066 -244.543 -84.3302 4.50303 -0.997747 GPRESSAVG: 450100 -17.7899 126.19 -4.51217 -42.1672 -29.063 -248.862 -89.5009 6.42211 -2.60046 ENERGY: 450100 2819.8530 12054.3963 6292.6461 261.0785 -121889.0641 1533.6042 722.5371 0.0000 30889.5077 -67315.4412 300.7974 -67099.0740 -67102.3561 300.4573 -141.0121 -126.1690 458182.5384 -16.0815 -16.4844 PRESSURE: 450150 302.274 -330.3 -91.7512 -176.092 89.447 -14.2402 -181.179 -75.155 80.3222 GPRESSURE: 450150 287.476 -277.221 -148.201 -296.755 165.552 -112.752 -343.161 -46.7335 101.069 PRESSAVG: 450150 9.19933 -43.5879 93.8144 -78.3826 72.1378 -259.436 -8.40276 -169.737 -47.6882 GPRESSAVG: 450150 -2.23441 -48.8934 108.821 -88.1633 78.4248 -257.884 -3.69804 -171.709 -45.3265 ENERGY: 450150 2791.4430 12080.4020 6291.4462 249.9938 -121866.8717 1607.1374 742.1730 0.0000 30813.0309 -67291.2454 300.0527 -67075.5537 -67078.0167 300.4557 157.3477 184.6993 457758.9045 11.2163 10.2880 TCL: membrane dimensions at step 199200: {16.6187007031 -15.2002068169} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 4882 5215 5284 5416 5482 5533 5611 5713 5737 5827 5836 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 10968 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 24184 25804 26512 26593 27235 27940 28159 28984 30702 30834 30945 32708 34621 34717 36633 36642 40486 40735 40900 41395 42922 43003 44644 44710 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 14955 14994 15057 15066 15288 15357 15387 15471 15615 15876 16026 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19558 19627 19744 19813 19819 19834 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36850 37558 37852 38086 38497 38677 39643 39829 39946 40264 43846 43858 45217 TCL: Reassign waters to push at step: 199200 PRESSURE: 450200 -399.345 -404.014 193.166 7.93144 -4.9552 -96.7958 -69.8099 -116.182 231.379 GPRESSURE: 450200 -301.263 -391.873 198.573 -67.1426 -119.598 3.55035 -101.725 -164.929 326.481 PRESSAVG: 450200 24.7194 -365.565 258.117 -11.5118 -23.6142 -74.5141 49.3997 -135.216 18.1927 GPRESSAVG: 450200 35.9927 -360.197 242.804 -12.8662 -34.2253 -72.2983 45.9085 -138.515 17.4646 ENERGY: 450200 2682.8803 11988.8591 6345.5360 249.1881 -121945.7546 1654.4507 720.7403 0.0000 30894.1324 -67409.9677 300.8424 -67194.2330 -67194.7923 300.4264 -57.6404 -31.4603 457737.6180 6.4326 6.4106 PRESSURE: 450250 118.835 -25.7962 -22.7392 -22.7192 155.818 -41.6331 -100.833 -162.449 180.614 GPRESSURE: 450250 8.97721 -24.1953 126.951 21.9806 290.042 -99.0487 -105.771 -13.19 210.245 PRESSAVG: 450250 34.0487 -102.518 283.103 108.472 -12.6296 -149.127 47.9654 -216.78 42.6669 GPRESSAVG: 450250 33.2425 -104.647 301.816 116.882 -1.41083 -147.49 47.8521 -214.624 41.9887 ENERGY: 450250 2735.1902 12033.5824 6317.2026 261.0331 -121950.1638 1744.4028 707.8389 0.0000 30763.0215 -67387.8923 299.5657 -67174.4309 -67167.1679 300.0363 151.7556 169.7547 457379.0029 21.3620 24.6068 TCL: membrane dimensions at step 199300: {16.6425526742 -15.276196207} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 4882 5215 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23473 23800 24184 25804 26512 26593 27235 27940 28159 28984 30702 30834 30945 32708 32819 34621 34717 36633 36642 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 9855 9906 9939 10098 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 14955 14994 15057 15066 15288 15357 15387 15471 15615 15876 16026 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19558 19627 19744 19819 19834 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 32807 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40264 43846 43858 45217 TCL: Reassign waters to push at step: 199300 PRESSURE: 450300 -289.612 220.05 112.194 87.5873 130.604 190.663 213.108 -5.68832 -192.971 GPRESSURE: 450300 -130.074 285.596 117.79 -141.789 56.9271 73.7913 201.086 46.5904 -168.489 PRESSAVG: 450300 -127.949 -34.7313 47.0658 -128.622 -31.2955 131.631 137.847 -54.6097 -86.2265 GPRESSAVG: 450300 -120.816 -46.6659 31.1617 -135.618 -38.7701 133.332 140.218 -60.8044 -85.7704 ENERGY: 450300 2747.5988 12025.2980 6363.5610 244.6428 -122111.7876 1826.6745 732.3570 0.0000 30897.1575 -67274.4980 300.8719 -67058.8504 -67060.2634 300.1642 -117.3264 -80.5455 457493.5535 -81.8237 -81.7856 PRESSURE: 450350 -433.301 -383.136 141.48 -439.276 600.602 139.895 104.762 -74.5138 22.7352 GPRESSURE: 450350 -364.362 -316.195 177.213 -404.33 624.469 197.945 251.836 229.28 38.116 PRESSAVG: 450350 -7.71266 -102.641 -26.2105 -204.529 12.8845 213.136 -11.7269 -10.177 37.5719 GPRESSAVG: 450350 -5.40427 -100.162 -21.245 -196.086 19.6847 212.689 -9.66687 7.97423 36.2523 ENERGY: 450350 2717.8330 11984.0865 6308.0876 243.3163 -121779.1592 1585.6425 720.0794 0.0000 31043.5715 -67176.5424 302.2977 -66962.9609 -66958.7993 300.9547 63.3454 99.4074 457443.7414 14.2479 16.8443 TCL: membrane dimensions at step 199400: {16.7191323152 -15.2621731869} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 24184 25804 26512 27235 27940 28159 28984 30702 30834 30945 32819 34621 34717 36642 40486 40900 40939 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 14994 15057 15066 15288 15357 15387 15396 15471 15876 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24229 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32807 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40264 43858 45217 TCL: Reassign waters to push at step: 199400 PRESSURE: 450400 493.021 -161.775 414.501 -316.548 -33.8434 154.873 98.4319 -30.6719 773.046 GPRESSURE: 450400 483.809 -157.041 344.226 -465.637 82.0987 133.788 40.365 -82.4042 730.286 PRESSAVG: 450400 -11.1147 -50.6263 72.5714 -143.794 -53.2773 168.785 -34.5259 -3.65143 14.193 GPRESSAVG: 450400 -16.9484 -52.3286 66.7516 -148.845 -42.7918 171.779 -40.1907 -2.58973 18.5525 ENERGY: 450400 2781.1228 11956.4614 6388.0947 261.8609 -121922.2708 1690.8235 732.9200 0.0000 30916.5388 -67194.4487 301.0606 -66979.4132 -66977.3965 300.6429 410.7412 432.0646 457193.2846 -16.7330 -13.7292 PRESSURE: 450450 -364.23 -244.997 182.596 -280.975 -205.583 -88.8328 -103.576 -57.4791 362.793 GPRESSURE: 450450 -379.288 -294.204 184.156 -312.703 -174.764 -169.99 150.631 -125.059 410.627 PRESSAVG: 450450 -41.1326 -20.4539 372.687 -160.91 -0.22557 68.8474 54.205 -16.5378 47.7843 GPRESSAVG: 450450 -41.8729 -29.5974 382.386 -161.243 -3.40138 59.9659 56.3445 -21.3402 48.6061 ENERGY: 450450 2782.1438 12016.7888 6390.3337 271.9407 -121839.8518 1551.9121 728.3426 0.0000 30891.6970 -67206.6932 300.8187 -66988.4062 -67001.0340 300.6967 -69.0066 -47.8084 457995.3201 2.1420 1.1106 TCL: membrane dimensions at step 199500: {16.7339335623 -15.2704399486} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21280 23473 23800 24184 25804 26512 26593 27235 27940 28159 28984 30702 30834 30945 32708 32819 34621 34717 36642 40486 40900 41395 42922 43003 44644 45787 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 6079 9906 9939 10098 10350 10461 10509 10545 10590 10596 10617 10698 10818 10821 10896 14949 14994 15057 15066 15288 15357 15387 15396 15471 15876 16026 16068 16077 19030 19060 19147 19195 19234 19333 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40264 43846 43858 45217 TCL: Reassign waters to push at step: 199500 PRESSURE: 450500 -203.272 -194.104 198.269 15.5578 8.20466 -459.52 -32.0632 -168.055 -192.163 GPRESSURE: 450500 -234.539 -21.0388 180.796 22.1259 12.9541 -405.875 -36.9949 48.689 -125.819 PRESSAVG: 450500 30.5481 -240.998 402.865 -87.4871 24.7581 -100.217 166.43 39.0463 57.3551 GPRESSAVG: 450500 33.231 -236.98 405.268 -81.4156 21.5873 -108.811 172.532 46.2024 54.3815 TIMING: 450500 CPU: 5607.87, 0.0279436/step Wall: 5607.87, 0.0279436/step, 0.399749 hours remaining, 87917 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450500 2825.6655 12156.2002 6315.1605 256.1881 -121935.9880 1639.7128 743.0812 0.0000 30930.0728 -67069.9070 301.1924 -66852.4349 -66856.8405 302.5752 -129.0767 -115.8014 457464.3505 37.5537 36.3999 PRESSURE: 450550 -117.018 -77.4506 204.324 219.084 -705.085 -245.905 182.243 -69.008 -284.788 GPRESSURE: 450550 -145.841 -171.295 16.1904 176.461 -600.799 -218.149 123.553 -168.225 -303.994 PRESSAVG: 450550 -8.001 -344.878 240.049 -31.7241 -117.496 -329.356 193.251 -58.9826 -154.047 GPRESSAVG: 450550 -4.83557 -342.891 228.362 -42.6206 -115.02 -316.744 185.58 -63.9085 -155.747 ENERGY: 450550 2747.3226 11985.5619 6345.7408 235.1076 -121703.6302 1399.7322 711.9332 0.0000 31245.4943 -67032.7377 304.2639 -66815.7057 -66816.5953 302.1733 -368.9636 -350.2114 457649.6961 -93.1812 -91.8674 TCL: membrane dimensions at step 199600: {16.7305234691 -15.2490589597} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5611 5713 5737 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21433 21766 23452 23473 23800 25804 26512 26593 26965 27235 27940 28159 28984 30702 30945 32708 32819 34621 34717 36642 40486 40900 40939 42922 43003 45787 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5608 5662 6079 9906 9939 10098 10188 10350 10461 10509 10545 10596 10617 10698 10818 10821 14949 14994 15066 15288 15357 15387 15396 15471 15615 15876 16026 16068 16077 19030 19060 19147 19195 19234 19333 19357 19387 19411 19558 19627 19678 19744 19834 20764 21346 22462 24979 26527 26746 27346 27514 28519 28618 30876 30882 30897 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40264 43846 43858 TCL: Reassign waters to push at step: 199600 PRESSURE: 450600 -121.049 -131.496 -90.4743 -62.0147 -65.1754 -128.831 -164.081 11.9317 246.014 GPRESSURE: 450600 -110.294 -63.8462 -116.122 -125.91 -3.47824 -128.3 -16.6766 12.7485 206.723 PRESSAVG: 450600 10.003 -175.691 78.7708 16.3628 46.0611 -159.981 86.4824 -24.5625 111.054 GPRESSAVG: 450600 7.11238 -186.024 82.968 13.3183 39.4795 -173.306 88.379 -22.7928 107.746 ENERGY: 450600 2810.0534 12029.3246 6360.5992 259.4888 -121922.7447 1532.4150 734.1292 0.0000 31076.8374 -67119.8972 302.6216 -66904.8101 -66895.9411 302.1716 19.9299 30.9837 457074.6212 55.7060 51.4458 PRESSURE: 450650 65.5345 25.1487 622.995 15.27 129.318 356.895 307.194 518.613 -777.072 GPRESSURE: 450650 172.612 258.199 607.641 -4.96669 141.506 348.113 138.521 524.724 -812.156 PRESSAVG: 450650 75.1376 -7.46597 264.467 -14.836 -2.58476 -0.565668 22.8651 131.557 81.142 GPRESSAVG: 450650 77.0923 5.29564 273.578 -6.04007 0.824258 1.89772 13.5821 113.576 83.4492 ENERGY: 450650 2803.2187 11967.5696 6352.9345 267.9426 -121902.9793 1550.7067 720.1524 0.0000 31051.1995 -67189.2553 302.3719 -66970.5647 -66975.4038 301.8447 -194.0731 -166.0126 457319.3340 51.2316 53.7886 TCL: membrane dimensions at step 199700: {16.7100825305 -15.2553387066} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5611 5713 5737 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21433 23473 23800 24184 25804 26512 27235 27916 27940 28159 28984 30702 30945 32819 34621 34717 36642 40486 40900 41395 42922 43003 45787 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5608 5662 5809 6079 9906 9939 10098 10188 10350 10461 10509 10545 10596 10617 10698 10818 10821 10896 14949 14994 15057 15066 15288 15357 15387 15396 15471 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19450 19558 19627 19678 19744 19834 19861 20764 21346 22462 24229 24979 26527 26746 27346 27514 28519 28618 30876 30882 30885 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40264 43858 45217 45274 TCL: Reassign waters to push at step: 199700 PRESSURE: 450700 -1034.83 143.855 118.62 96.6586 3.39011 -264.759 182.375 -39.1301 -9.96758 GPRESSURE: 450700 -979.627 183.005 103.802 42.5777 83.6769 -151.104 64.1291 71.2168 -26.6363 PRESSAVG: 450700 21.9657 -0.949188 30.3902 -28.7973 -41.4653 26.4403 -93.471 208.125 -88.8688 GPRESSAVG: 450700 18.6743 -5.35368 19.0821 -21.7186 -33.8777 34.1371 -102.304 220.556 -85.1295 ENERGY: 450700 2778.8368 12150.6142 6316.1179 244.6334 -121921.5003 1741.2470 726.4825 0.0000 30848.0615 -67115.5070 300.3938 -66899.0314 -66899.8883 301.2132 -347.1367 -307.5289 457675.8889 -36.1228 -33.4443 PRESSURE: 450750 -159.865 151.24 -291.944 137.564 604.471 -180.48 106.206 60.256 -759.653 GPRESSURE: 450750 -81.1878 294.005 -330.107 81.4159 418.45 -257.18 187.364 46.0065 -616.778 PRESSAVG: 450750 -43.5444 82.787 -218.094 47.4224 53.2631 -127.184 22.2836 178.445 79.9947 GPRESSAVG: 450750 -37.9504 74.2603 -206.034 46.9738 36.0978 -123.499 15.2118 176.393 91.4618 ENERGY: 450750 2770.9281 12001.2568 6383.3202 259.3567 -121917.4669 1601.3841 727.9227 0.0000 30950.9109 -67222.3875 301.3953 -67007.7042 -66999.5322 301.0135 -105.0158 -93.1722 457495.2274 29.9045 29.8697 TCL: membrane dimensions at step 199800: {16.6854288479 -15.244148782} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19270 19300 19390 19711 19822 19981 20539 21124 21433 23800 24184 25804 26512 26593 27235 27916 27940 28159 28984 30702 30945 32708 32819 34621 34717 36642 40486 40900 40939 41395 42922 43003 45787 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5608 5662 9876 9906 9939 10098 10188 10350 10353 10461 10509 10545 10596 10617 10698 10818 10821 10896 14949 14994 15057 15066 15288 15357 15387 15396 15471 15876 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24979 25393 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40264 43846 43858 45217 TCL: Reassign waters to push at step: 199800 PRESSURE: 450800 -77.3632 78.3652 -419.15 -23.5583 -237.336 35.587 1.60932 57.4137 227.86 GPRESSURE: 450800 9.25802 187.183 -529.945 140.543 -146.158 -66.7914 -34.8509 2.88288 111.941 PRESSAVG: 450800 21.3044 190.291 -213.126 130.678 108.608 -187.691 148.969 -33.5117 -18.9516 GPRESSAVG: 450800 21.6721 205.787 -223.149 136.782 109.274 -185.364 151.517 -34.4524 -29.3981 ENERGY: 450800 2787.2932 12134.9381 6340.8812 263.5948 -121927.1730 1563.9433 714.0874 0.0000 30952.3610 -67170.0740 301.4095 -66957.0722 -66948.2996 301.9978 -28.9464 -8.3198 456891.1962 36.9870 33.8492 PRESSURE: 450850 -69.4315 77.7304 -352.214 33.8713 -35.9063 268.569 172.543 189.333 -113.064 GPRESSURE: 450850 -98.5283 0.603566 -303.926 240.422 -53.6621 272.828 233.993 218.099 -37.2482 PRESSAVG: 450850 73.0657 148.32 -611.041 17.309 -51.8316 -68.7824 -91.1087 -152.822 -34.2995 GPRESSAVG: 450850 68.1887 135.427 -604.263 20.5189 -46.96 -55.8287 -88.5007 -155.523 -39.2935 ENERGY: 450850 2804.8008 12124.1007 6307.7895 238.5810 -121834.9611 1500.2688 737.0922 0.0000 30996.7323 -67125.5958 301.8415 -66908.0800 -66912.7330 301.8836 -72.8005 -63.1462 457267.9525 -4.3551 -6.0216 TCL: membrane dimensions at step 199900: {16.6940391961 -15.2422095251} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19270 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21280 21433 23800 24184 25804 26512 26593 27235 27916 27940 28159 28984 30702 30945 32708 32819 34621 34717 36642 36720 40486 40900 41395 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10188 10350 10383 10461 10545 10596 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15396 15471 15876 16026 16068 16077 19030 19060 19147 19195 19234 19333 19411 19450 19558 19627 19678 19744 19813 19834 20764 21346 22462 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 34780 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40264 43858 45217 45253 TCL: Reassign waters to push at step: 199900 PRESSURE: 450900 138.421 -151.539 -10.5069 121.897 -7.88683 117.876 317.948 269.546 460.583 GPRESSURE: 450900 87.0153 -252.081 2.8489 91.8653 82.1518 26.9367 328.051 180.341 530.776 PRESSAVG: 450900 -8.40258 -176.642 -262.53 -26.3731 -1.07553 153.282 180.926 122.303 -27.4741 GPRESSAVG: 450900 -2.85456 -180.614 -262.679 -22.4067 -16.5311 146.477 180.906 128.059 -17.7677 ENERGY: 450900 2695.2526 12097.9152 6368.3657 238.7930 -121808.7741 1591.7609 711.9655 0.0000 30953.7619 -67150.9592 301.4231 -66935.1631 -66933.6442 301.3300 197.0392 233.3142 457036.5599 -12.3174 -12.3844 PRESSURE: 450950 379.06 -167.331 230.354 -110.706 56.349 -115.281 84.0711 100.778 473.126 GPRESSURE: 450950 380.613 -38.8828 137.999 -195.932 160.682 -113.776 -41.0277 115.637 443.479 PRESSAVG: 450950 38.1824 -86.5891 75.8008 122.808 98.0413 79.2939 65.2805 260.916 -83.9388 GPRESSAVG: 450950 31.6618 -80.9927 77.8867 108.65 116.395 82.1441 64.4048 270.133 -94.3185 ENERGY: 450950 2787.6216 11966.7455 6346.2369 259.5673 -122251.2248 1842.7979 713.9792 0.0000 31189.1588 -67145.1175 303.7154 -66931.0224 -66924.1171 302.0311 302.8451 328.2582 455978.7115 17.4283 17.9127 TCL: membrane dimensions at step 200000: {16.6539444521 -15.2006256155} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19270 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21433 23452 23800 24184 25804 26512 27235 27916 27940 28159 28984 30702 30945 32708 32819 34621 34717 36633 36642 40486 40900 41395 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10188 10350 10383 10461 10509 10545 10617 10698 10818 10821 10971 14949 14994 15066 15288 15357 15387 15396 15471 16068 16077 19000 19030 19060 19147 19195 19333 19411 19450 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 25393 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40264 43846 43858 45217 TCL: Reassign waters to push at step: 200000 PRESSURE: 451000 130.605 -61.8371 176.142 -184.127 322.687 -257.404 -129.359 -107.981 411.15 GPRESSURE: 451000 301.899 -115.346 120.231 -103.573 241.212 -130.266 -152.522 -28.1306 367.948 PRESSAVG: 451000 -21.2015 94.2421 206.936 24.24 38.7895 -99.9954 21.7224 97.5675 -26.2656 GPRESSAVG: 451000 -9.15511 98.1067 200.522 24.0266 24.0936 -103.434 22.6354 96.6237 -25.2522 TIMING: 451000 CPU: 5621.85, 0.0279613/step Wall: 5621.85, 0.0279613/step, 0.396119 hours remaining, 88040 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 451000 2822.5334 12039.5674 6304.0950 253.2710 -122115.5097 1849.8272 710.6099 0.0000 30992.2076 -67143.3982 301.7975 -66928.1357 -66926.0887 302.2464 288.1473 303.6861 455772.2617 -2.8926 -3.4379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 451000 WRITING COORDINATES TO DCD FILE AT STEP 451000 WRITING COORDINATES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 451050 264.387 -237.897 228.765 -190.567 -322.163 505.036 55.099 223.21 -97.957 GPRESSURE: 451050 177.886 -213.884 238.396 -129.924 -276.202 483.718 38.0797 199.372 -40.9412 PRESSAVG: 451050 59.9244 -150.604 229.608 -204.658 9.58228 36.091 -5.28877 -9.92341 -11.5608 GPRESSAVG: 451050 49.4672 -155.156 237.782 -201.215 5.06532 47.0618 -10.2517 -14.4435 -4.66104 ENERGY: 451050 2751.5804 12101.5032 6309.9251 264.6495 -121930.3387 1663.0956 768.3215 0.0000 31035.2177 -67036.0457 302.2163 -66818.5927 -66826.8580 302.0396 -51.9109 -46.4193 456410.9939 19.3153 16.6238 TCL: membrane dimensions at step 200100: {16.7046050759 -15.254341575} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19981 20485 20545 20818 21124 21280 21433 21766 23452 23473 23800 24184 25804 26512 27235 27940 28159 28984 30702 30945 32708 32819 34621 34717 36642 40486 40900 40939 41395 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 6079 9906 9939 10098 10188 10350 10461 10509 10545 10590 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15396 15471 16068 16077 19000 19030 19060 19123 19147 19195 19333 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24979 25456 26110 26527 26746 27346 28519 28618 30876 30882 30885 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40264 43846 43858 45217 TCL: Reassign waters to push at step: 200100 PRESSURE: 451100 184.033 -25.8343 -382.431 66.3551 229.784 103.319 -236.246 -237.995 0.0994516 GPRESSURE: 451100 190.818 -219.869 -314.024 276.319 337.129 81.8306 -176.689 -249.426 -48.8307 PRESSAVG: 451100 -7.86026 -80.6638 108.92 -25.8863 40.1242 197.902 93.0484 -150.431 67.1808 GPRESSAVG: 451100 -9.2089 -85.4538 113.715 -26.7176 45.5338 183.051 103.22 -144.17 65.535 ENERGY: 451100 2777.8228 12080.5568 6312.0373 242.8021 -121763.1511 1571.1298 722.8858 0.0000 30979.7731 -67076.1434 301.6764 -66859.5245 -66859.8358 302.5826 137.9721 159.7055 456880.4682 33.1482 33.9533 PRESSURE: 451150 -170.579 15.6917 -31.7085 -49.0333 -310.687 62.0763 268.722 -5.88385 33.5505 GPRESSURE: 451150 -33.2187 -55.4999 3.86104 3.85816 -317.88 85.5457 -15.482 11.0166 -59.1977 PRESSAVG: 451150 46.2406 -138.651 -26.1344 -86.7151 -41.4098 21.1876 256.88 -194.012 39.0226 GPRESSAVG: 451150 43.308 -129.705 -33.7649 -84.7408 -45.1895 14.1954 246.886 -192.067 38.4025 ENERGY: 451150 2806.5180 12137.6416 6319.7954 245.8617 -121687.9152 1597.7684 709.7787 0.0000 30799.2875 -67071.2639 299.9189 -66849.8616 -66868.4315 301.5159 -149.2385 -136.7654 457685.2200 14.6178 12.1737 TCL: membrane dimensions at step 200200: {16.6643539441 -15.2198835273} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19981 20485 20539 20818 21124 21280 21433 23452 23473 23800 24184 25804 26512 27235 27940 28159 28984 30702 30945 32708 32819 34621 34717 36642 40486 40900 40939 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 6079 9906 9939 10098 10188 10350 10353 10383 10461 10509 10545 10590 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15876 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19357 19411 19450 19558 19627 19678 19834 20764 21346 22462 24127 24487 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43846 43858 45217 TCL: Reassign waters to push at step: 200200 PRESSURE: 451200 -123.478 257.317 246.789 162.064 398.402 -183.381 201.955 -56.1079 108.259 GPRESSURE: 451200 -169.128 137.39 236.856 163.358 451.1 -11.163 90.822 -245.293 194.744 PRESSAVG: 451200 -43.9265 148.312 -83.2619 17.9861 114.548 66.9558 76.8431 149.146 -17.2179 GPRESSAVG: 451200 -44.6867 145.524 -86.852 19.3591 108.047 79.4158 70.4055 136.552 -17.0029 ENERGY: 451200 2772.1875 12073.6410 6332.2490 249.0693 -122153.8178 1827.3181 750.8242 0.0000 30959.9835 -67188.5452 301.4837 -66972.9344 -66970.1407 300.8246 127.7274 158.9052 457403.1902 17.8012 15.4524 PRESSURE: 451250 414.691 167.097 236.503 142.466 53.693 -52.8978 59.1596 -9.42729 -3.21456 GPRESSURE: 451250 510.469 19.2736 316.386 -75.8849 76.193 -131.101 -14.7696 112.334 -56.725 PRESSAVG: 451250 40.8267 76.3812 184.947 15.8225 6.21816 -113.75 8.97166 -31.2817 -42.087 GPRESSAVG: 451250 35.7984 76.9279 187.012 1.47507 12.5839 -116.332 13.4575 -19.1177 -44.295 ENERGY: 451250 2770.3495 12192.8594 6318.9359 258.1887 -122120.1284 1698.3121 726.2808 0.0000 30956.3579 -67198.8442 301.4484 -66981.8703 -66983.5926 301.7735 155.0566 176.6455 457680.1061 1.6526 1.3624 TCL: membrane dimensions at step 200300: {16.689689231 -15.1792663196} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21433 21766 23473 23800 24184 25804 26512 27235 27940 28159 28984 30702 30867 30945 32708 32819 34621 34717 36633 36642 40486 40900 40939 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 4966 5113 5158 5200 5323 5662 5809 6079 9876 9906 10098 10188 10350 10461 10509 10545 10590 10596 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 15876 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19834 20764 21346 22462 24229 24487 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43846 43858 45217 TCL: Reassign waters to push at step: 200300 PRESSURE: 451300 -219.844 -356.156 555.544 -171.414 -945.967 273.028 306.473 322.586 341.366 GPRESSURE: 451300 -101.19 -277.192 573.644 -317.915 -772.6 175.872 338.58 431.366 194.205 PRESSAVG: 451300 18.2837 -180.529 457.594 -74.7807 38.6053 -17.0801 219.776 40.6785 8.90672 GPRESSAVG: 451300 21.3342 -175.59 456.394 -66.5568 35.7102 -23.6856 217.953 35.635 6.71121 ENERGY: 451300 2799.5244 12126.5519 6347.8667 263.6331 -121828.4081 1653.3383 717.5416 0.0000 30705.8136 -67214.1385 299.0086 -66994.7083 -67005.3951 301.4400 -274.8149 -226.5283 457982.9770 21.9319 21.2519 PRESSURE: 451350 -160.808 -217.643 61.2425 -109.849 578.598 118.56 -25.4457 61.4501 -427.321 GPRESSURE: 451350 7.16174 -253.827 94.9584 -208.862 485.463 210.218 -54.5821 -43.3427 -412.217 PRESSAVG: 451350 9.84618 -377.546 104.92 -181.81 -48.6077 196.899 -31.2201 141.932 -32.7885 GPRESSAVG: 451350 14.7129 -378.43 94.262 -187.946 -57.3166 205.79 -29.8129 130.366 -30.0146 ENERGY: 451350 2749.8439 12071.2616 6335.4660 259.4741 -121665.9436 1534.1079 745.2531 0.0000 30841.8932 -67128.6439 300.3337 -66914.2842 -66905.7969 300.9997 -3.1771 26.8028 457289.8952 -23.8500 -24.2061 LDB: TIME 5641.97 LOAD: AVG 2.61064 MAX 2.72231 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.692753 LDB: TIME 5641.97 LOAD: AVG 2.61064 MAX 2.66094 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.692753 TCL: membrane dimensions at step 200400: {16.6580885007 -15.1405283573} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21280 21766 23800 25804 26512 27235 27940 28159 28861 28984 30702 30945 32708 32819 34621 34717 36633 36642 36720 40486 40900 41395 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 6079 9906 10098 10188 10350 10383 10461 10509 10545 10590 10596 10617 10698 10818 10821 14949 15057 15066 15288 15357 15387 15396 15471 15522 15876 16068 16077 19030 19060 19147 19195 19234 19333 19411 19450 19558 19627 19678 19744 19834 19861 20764 21346 22462 24979 26110 26113 26527 26746 27346 28519 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 40264 43846 43858 45217 TCL: Reassign waters to push at step: 200400 PRESSURE: 451400 209.324 -304.16 81.6275 -394.475 -40.4276 -81.4099 11.1949 -41.1466 469.772 GPRESSURE: 451400 265.732 -129.372 70.3805 -403.321 -41.6314 -178.82 -140.571 -89.0668 498.485 PRESSAVG: 451400 118.884 -111.846 232.062 -116.666 79.7857 2.58994 125.276 -24.6688 -2.57534 GPRESSAVG: 451400 114.675 -117.675 248.221 -98.1341 83.4118 -8.94649 112.49 -11.7104 1.45538 ENERGY: 451400 2804.0076 12033.1509 6382.5918 260.0095 -121895.3947 1601.8422 724.7046 0.0000 30930.2479 -67158.8403 301.1941 -66942.2402 -66942.1400 301.0795 212.8892 240.8617 457121.3784 65.3649 66.5139 PRESSURE: 451450 -449.128 2.93785 -26.0874 -17.2262 53.4833 135.208 108.683 128.899 369.517 GPRESSURE: 451450 -407.504 -55.052 -180.137 -165.59 25.4709 150.418 230.23 187.773 402.393 PRESSAVG: 451450 11.755 -75.629 -109.104 -111.896 67.7391 155.428 -90.8148 190.079 -4.68834 GPRESSAVG: 451450 9.96976 -71.9118 -113.003 -112.319 67.6672 161.594 -82.2887 187.977 -9.05911 ENERGY: 451450 2854.3090 12018.1539 6372.1616 270.1515 -122192.9629 1662.8134 731.2178 0.0000 30789.9806 -67494.1752 299.8282 -67277.7502 -67276.2845 300.4823 -8.7091 6.7867 456071.5106 24.9352 22.8593 TCL: membrane dimensions at step 200500: {16.6388819595 -15.1599296613} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21280 21433 23452 23473 23800 25804 26512 26593 26974 27235 27763 27940 28159 28861 28984 30702 30945 32708 32819 34621 34717 36633 36642 40486 40900 41395 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5608 5662 5809 9906 10098 10188 10350 10461 10509 10545 10590 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15876 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 25456 26110 26527 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 40264 43846 43858 45217 TCL: Reassign waters to push at step: 200500 PRESSURE: 451500 34.656 54.0721 -328.255 -156.956 196.441 -276.75 -11.307 -292.809 155.859 GPRESSURE: 451500 67.5224 119.353 -300.476 -82.4159 226.759 -291.333 -35.84 -318.669 198.906 PRESSAVG: 451500 -10.0595 19.8606 -220.321 -104.1 76.6295 -129.898 37.1163 -140.601 82.8559 GPRESSAVG: 451500 -11.9094 25.7979 -212.99 -104.388 72.9418 -132.659 34.3254 -128.065 88.729 TIMING: 451500 CPU: 5635.9, 0.0281071/step Wall: 5635.9, 0.0281071/step, 0.39428 hours remaining, 87912 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 451500 2758.1724 12050.7070 6332.7925 250.3736 -122195.3013 1683.1867 730.6881 0.0000 30806.2318 -67583.1492 299.9865 -67365.6806 -67371.0305 299.5864 128.9856 164.3960 455822.2281 49.8087 49.9205 PRESSURE: 451550 -189.349 250.636 8.64283 236.193 102.569 -46.6057 -1.29858 25.9125 215.249 GPRESSURE: 451550 -63.3493 61.6205 130.139 137.036 92.7616 -13.7552 -81.1011 21.0855 154.526 PRESSAVG: 451550 52.1042 53.4755 -244.805 -133.166 85.6853 32.6336 -125.754 50.9787 -13.9502 GPRESSAVG: 451550 59.8929 44.4613 -253.385 -141.844 92.1366 21.637 -117.924 48.4527 -21.7634 ENERGY: 451550 2716.1174 12089.4343 6327.2141 252.9966 -122488.1337 1855.0678 713.6709 0.0000 30945.1570 -67588.4756 301.3393 -67371.7543 -67375.0956 300.2523 42.8230 61.3127 455964.1959 41.2798 43.4220 TCL: membrane dimensions at step 200600: {16.6363814614 -15.1212547816} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21766 23452 23800 24184 25804 26512 26593 27235 27763 27940 28159 28861 28984 30702 30945 32819 34621 34717 36633 36642 40486 40900 41395 42922 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5608 5662 5809 9906 10098 10188 10350 10353 10461 10545 10590 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15876 16026 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 40264 43858 45217 45253 TCL: Reassign waters to push at step: 200600 PRESSURE: 451600 -379.09 -374.626 30.4188 -62.781 -408.892 -229.42 -302.954 -185.307 -181.989 GPRESSURE: 451600 -343.175 -406.072 16.2808 143.173 -405.839 -302.539 -61.517 -290.002 -178.129 PRESSAVG: 451600 13.3329 -83.5239 137.557 113.573 -59.0099 -116.265 -24.9624 -13.3445 -32.5764 GPRESSAVG: 451600 14.5483 -83.9572 137.736 122.981 -59.0891 -108.459 -18.7233 -15.8323 -31.9587 ENERGY: 451600 2832.7399 12110.5462 6326.8539 255.1744 -122417.5721 1740.7959 726.7783 0.0000 30893.1572 -67531.5264 300.8329 -67313.7364 -67322.9897 301.1747 -323.3234 -309.0476 456229.3133 -26.0845 -25.4998 PRESSURE: 451650 -385.693 -334.572 652.963 -149.755 -416.524 -199.531 344.633 -165.854 89.2823 GPRESSURE: 451650 -294.579 -366.51 712.343 -173.906 -545.755 -218.284 252.105 -257.378 151.979 PRESSAVG: 451650 43.1922 -131.675 522.463 176.317 59.9939 13.2146 162.5 -8.03336 -19.3499 GPRESSAVG: 451650 35.1159 -135.971 522.708 177.099 60.8689 9.95123 147.595 -4.2473 -21.1114 ENERGY: 451650 2830.8968 12093.1597 6354.5278 246.6168 -122041.3447 1445.3748 743.5931 0.0000 30762.5358 -67564.6398 299.5610 -67345.5804 -67358.1114 301.2165 -237.6451 -229.4515 456430.7375 27.9454 24.9578 TCL: membrane dimensions at step 200700: {16.6533901577 -15.1118384849} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9882 9918 9927 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20818 21124 21280 21433 21766 23473 23800 24184 25804 26512 26593 27235 27763 27940 28159 28861 28984 30702 30945 32708 32819 34621 34717 36633 40486 40735 40900 42922 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5608 5662 9906 10098 10188 10350 10434 10461 10545 10590 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19147 19195 19333 19387 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26527 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40264 43858 45274 TCL: Reassign waters to push at step: 200700 PRESSURE: 451700 -76.0238 53.5363 220.001 -106.754 752.555 -167.457 220.343 -80.2792 220.312 GPRESSURE: 451700 -75.2782 -2.89823 209.144 -216.742 851.931 -170.148 347.001 77.1972 194.52 PRESSAVG: 451700 -59.016 -37.8721 280.814 -20.8586 18.2533 -16.4248 76.225 18.387 -38.6615 GPRESSAVG: 451700 -63.5888 -33.7945 280.529 -29.1424 22.6359 -22.1207 86.2523 29.7364 -36.9608 ENERGY: 451700 2808.9181 12089.4960 6354.3467 243.1456 -122348.2252 1832.4622 714.0015 0.0000 30780.3018 -67525.5534 299.7340 -67309.2423 -67310.0699 299.8322 298.9476 323.7243 455949.0723 -26.4747 -25.9712 PRESSURE: 451750 -406.717 -66.4878 -747.952 -229.654 11.6239 -265.35 -198.643 20.2649 -381.834 GPRESSURE: 451750 -456.453 116.902 -767.638 -195.508 104.956 -296.278 -192.086 102.006 -408.233 PRESSAVG: 451750 -65.2952 236.154 -452.997 34.1956 22.2887 -32.7627 -147.561 127.421 22.4167 GPRESSAVG: 451750 -60.027 237.589 -459.267 40.5831 22.0459 -17.962 -143.453 118.688 11.3563 ENERGY: 451750 2810.4828 12083.9395 6283.0729 245.3899 -121851.7283 1367.2610 717.0561 0.0000 30909.9747 -67434.5512 300.9967 -67218.5165 -67219.6416 300.2536 -258.9757 -253.2432 457025.3885 -6.8633 -8.8749 TCL: membrane dimensions at step 200800: {16.6306274401 -15.1151193364} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21280 21433 21766 23473 23800 24184 25804 25921 26512 26593 26974 27235 27763 27940 28159 28861 28984 30702 30945 32819 34621 34717 36633 40486 40735 40900 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 10098 10101 10188 10350 10434 10461 10545 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19834 20764 21346 22315 22462 24229 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40264 43858 45217 45253 45274 TCL: Reassign waters to push at step: 200800 PRESSURE: 451800 381.394 -44.1699 -252.667 -187.038 116.742 -78.1987 1.91515 109.154 -167.144 GPRESSURE: 451800 330.129 -196.968 -286.751 -107.99 120.423 -195.799 81.0014 183.585 -102.177 PRESSAVG: 451800 1.87385 84.5117 -441.899 -75.3238 5.75147 -121.699 -8.41794 186.54 -34.1108 GPRESSAVG: 451800 -6.54522 81.5079 -440.67 -71.8056 -0.425703 -120.122 -17.6142 170.549 -17.6983 ENERGY: 451800 2861.0772 12038.1357 6337.2517 260.9632 -121901.3069 1346.3605 721.5102 0.0000 31018.7946 -67317.2139 302.0564 -67105.5143 -67086.0103 300.3507 110.3304 116.1251 456470.5936 -8.8285 -8.2231 PRESSURE: 451850 7.99168 119.161 -88.689 355.438 143.589 7.93828 -148.03 -205.869 176.682 GPRESSURE: 451850 121.848 53.5086 -154.984 281.692 114.205 90.6529 -41.0069 -39.7903 181.487 PRESSAVG: 451850 61.6693 -40.5277 3.68773 -20.8379 -106.516 -84.652 81.9332 -143.882 -40.8754 GPRESSAVG: 451850 62.9825 -43.4904 -1.65913 -29.8601 -105.13 -96.7059 94.3792 -128.467 -47.5816 ENERGY: 451850 2798.6501 12071.1107 6323.9760 250.2754 -122135.4146 1660.8195 764.9500 0.0000 30935.8168 -67329.8161 301.2484 -67110.4347 -67121.7726 301.6971 109.4212 139.1798 456123.7434 -28.5741 -29.9098 TCL: membrane dimensions at step 200900: {16.6182098786 -15.1131745023} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20818 21124 21433 21766 23473 23800 24184 25804 25921 26512 26593 26974 27235 27763 27940 28159 28861 28984 30702 30945 32819 34621 34717 36633 40486 40735 40900 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 15825 16068 16077 19000 19030 19060 19147 19195 19333 19387 19411 19558 19627 19678 19813 19834 20764 21346 22462 24229 24979 25456 26110 26746 27346 27514 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45217 45274 TCL: Reassign waters to push at step: 200900 PRESSURE: 451900 -79.4433 -155.875 276.576 407.535 -133.871 126.475 226.907 75.4369 38.8331 GPRESSURE: 451900 -45.4432 -183.804 134.657 391.733 -103.825 110.935 315.771 56.6857 63.0903 PRESSAVG: 451900 5.18288 -247.951 227.905 166.361 22.6589 96.1193 163.005 -60.1233 2.57738 GPRESSAVG: 451900 2.09498 -240.455 233.875 177.217 21.8431 98.4402 155.699 -62.0462 5.33348 ENERGY: 451900 2766.4268 12071.8406 6335.4593 260.9822 -122127.6157 1727.7862 739.8223 0.0000 30868.4380 -67356.8604 300.5922 -67135.8174 -67151.8352 300.9861 -58.1603 -28.7260 456462.0891 10.1397 9.7572 PRESSURE: 451950 467.656 -345.672 425.762 84.667 -418.068 -276.63 370.723 -122.078 -296.532 GPRESSURE: 451950 513.921 -411.631 309.312 170.295 -325.947 -328.149 486.389 -86.0831 -369.314 PRESSAVG: 451950 -30.2083 -425.994 352.022 113.755 63.0687 -68.262 312.187 -11.6706 11.3592 GPRESSAVG: 451950 -28.9845 -428.316 364.407 115.128 61.3858 -66.4019 310.352 -8.94664 8.65592 ENERGY: 451950 2786.2037 12082.9535 6300.2805 241.6376 -122017.7928 1625.4304 726.6544 0.0000 30752.2613 -67502.3713 299.4609 -67284.4843 -67287.4561 300.0461 -82.3147 -60.4466 456811.4806 14.7398 13.6858 TCL: membrane dimensions at step 201000: {16.6057674529 -15.0789971528} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5611 5713 5737 5827 5836 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 15990 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20818 21124 21433 23452 23473 23800 24184 25804 25921 26512 26593 27235 27763 28159 28984 30702 30867 30945 32819 34621 34717 40486 40900 41395 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4582 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5608 5662 5809 9906 9939 10098 10188 10350 10353 10383 10461 10545 10590 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15522 15825 16068 16077 19000 19030 19060 19147 19195 19333 19387 19411 19558 19627 19678 19744 19813 19834 19861 20764 21346 22462 24229 24979 26110 26746 27346 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45217 45274 TCL: Reassign waters to push at step: 201000 PRESSURE: 452000 -79.892 -486.311 -174.517 -358.432 616.912 -387.76 -129.81 -138.094 174 GPRESSURE: 452000 -123.991 -384.093 -27.0604 -339.797 676.462 -335.66 -106.242 -352.295 224 PRESSAVG: 452000 70.2373 -263.598 13.833 -13.57 -2.826 -263.16 33.6228 -69.9146 51.5319 GPRESSAVG: 452000 71.5569 -263.894 9.03 -15.5292 -3.23424 -261.783 21.8937 -77.995 51.6602 TIMING: 452000 CPU: 5650.12, 0.0284321/step Wall: 5650.12, 0.0284321/step, 0.39489 hours remaining, 88034 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 452000 2836.6825 12015.8769 6311.2142 261.1602 -122612.5360 1998.3936 758.2946 0.0000 30902.8499 -67528.0641 300.9273 -67309.3726 -67315.9101 300.7492 237.0065 258.8234 456529.7736 39.6477 39.9943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 452000 WRITING COORDINATES TO DCD FILE AT STEP 452000 WRITING COORDINATES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 452050 150.512 -264.102 -287.698 -22.9757 -332.015 -163.199 -428.564 -92.6139 -310.999 GPRESSURE: 452050 110.712 -330.702 -365.712 1.52552 -159.921 -161.377 -402.013 -39.5834 -270.972 PRESSAVG: 452050 -67.9145 -137.031 -145.392 17.3833 -44.6491 -124.911 -191.236 50.5941 -34.0359 GPRESSAVG: 452050 -69.55 -132.312 -140.554 9.51568 -49.4071 -126.317 -176.773 51.0926 -30.4217 ENERGY: 452050 2843.6315 12083.0643 6261.9175 251.2140 -122287.4477 1794.2421 738.0209 0.0000 30765.7761 -67549.5812 299.5925 -67331.2394 -67338.9326 300.1858 -164.1675 -106.7270 456809.6396 -48.8665 -49.7929 TCL: membrane dimensions at step 201100: {16.6515730634 -15.0843154356} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5533 5611 5713 5737 5827 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21433 21766 23452 23473 23800 24184 25804 26512 26593 27235 27763 27940 28159 28984 30702 30867 30945 32819 34621 34717 36633 40486 40735 40900 41395 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 9906 9939 10098 10101 10188 10350 10461 10545 10590 10596 10617 10698 10821 14949 14955 14994 15057 15066 15150 15288 15357 15387 15522 16068 16077 19000 19030 19060 19147 19195 19333 19387 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26746 27346 28519 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45217 45274 TCL: Reassign waters to push at step: 201100 PRESSURE: 452100 -212.336 -406.409 -232.421 -17.5892 -149.69 467.169 -88.0539 260.757 431.513 GPRESSURE: 452100 -171.545 -473.025 -97.659 -166.122 -100.983 414.408 -68.413 360.563 432.014 PRESSAVG: 452100 45.7923 -273.497 -207.657 52.3347 139.78 194.229 -221.673 118.725 51.3054 GPRESSAVG: 452100 49.3864 -279.139 -205.444 48.5663 132.929 204.407 -229.847 119.591 52.3487 ENERGY: 452100 2791.8175 12177.7860 6315.9595 248.1623 -122240.1478 1713.9207 741.6720 0.0000 30929.3040 -67321.5259 301.1849 -67104.0889 -67109.6121 300.8598 23.1622 53.1619 456796.1193 78.9592 78.2214 PRESSURE: 452150 471.684 -47.6986 -234.016 277.561 659.819 655.031 201.828 264.731 204.005 GPRESSURE: 452150 536.607 -54.1668 -161.188 322.743 672.432 776.017 181.191 147.257 250.873 PRESSAVG: 452150 -55.0446 -154.561 -108.341 222.106 -51.9724 590.626 170.463 246.043 -100.428 GPRESSAVG: 452150 -57.6838 -146.991 -94.0465 226.254 -50.2119 581.277 153.015 237.271 -95.5354 ENERGY: 452150 2776.8994 12019.7712 6265.2265 234.2537 -122286.6211 2008.5485 720.1235 0.0000 31001.4940 -67260.3043 301.8879 -67044.4870 -67043.7333 301.8722 445.1695 486.6373 456086.7400 -69.1484 -67.8104 TCL: membrane dimensions at step 201200: {16.6975300854 -15.1838599197} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5611 5713 5737 5827 5905 9852 9858 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23800 25804 25921 26512 26593 26974 27235 27763 27940 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 41395 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5113 5158 5200 5608 5662 9906 9939 10098 10101 10188 10350 10383 10434 10461 10545 10590 10596 10617 10698 10818 10821 14949 14955 14994 15057 15066 15150 15357 15387 15522 16068 16077 19030 19060 19147 19195 19333 19357 19387 19411 19558 19627 19678 19744 19813 19834 19861 20764 21346 22462 24229 24979 25456 26110 26746 27346 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45274 TCL: Reassign waters to push at step: 201200 PRESSURE: 452200 -76.2111 201.977 29.4122 333.01 -323.207 400.255 80.58 256.067 -579.936 GPRESSURE: 452200 22.7457 232.902 83.2904 300.249 -408.895 372.673 81.2936 209.469 -599.072 PRESSAVG: 452200 52.9708 86.5412 -12.3576 320.332 -10.7293 364.204 267.077 84.433 65.0159 GPRESSAVG: 452200 58.5337 84.5045 -28.1103 322.184 -11.1525 370.527 278.783 88.3311 65.1054 ENERGY: 452200 2803.0119 12024.2365 6337.4824 267.8229 -121862.9103 1524.2201 742.6474 0.0000 30924.3759 -67239.1133 301.1369 -67023.0398 -67022.6072 301.3458 -326.4511 -328.4073 457000.0036 35.7525 37.4955 PRESSURE: 452250 340.823 -148.986 270.97 -371.398 129.784 -231.385 136.856 176.393 366.761 GPRESSURE: 452250 355.635 -100.206 291.79 -363.899 186.89 -281.139 80.1122 288.203 338.256 PRESSAVG: 452250 41.6885 68.0758 139.534 0.845604 13.0082 -101.371 100.116 15.0853 70.5012 GPRESSAVG: 452250 37.7294 73.3525 132.946 -16.1474 18.6388 -103.366 103.182 18.4745 66.8462 ENERGY: 452250 2760.6604 12169.7934 6287.9398 241.4321 -122359.5861 1915.2237 750.9270 0.0000 30995.3412 -67238.2685 301.8280 -67021.9913 -67020.7917 301.1087 279.1229 293.5938 456292.9833 41.7326 41.0715 TCL: membrane dimensions at step 201300: {16.7166426299 -15.1784690703} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20818 21124 21280 21766 23473 23800 24184 25804 25921 26512 26593 26974 27235 27763 27940 28159 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 41395 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5608 5662 5809 9906 9939 10098 10101 10188 10350 10383 10434 10461 10545 10590 10596 10617 10698 10821 10971 14949 14955 14994 15057 15066 15150 15288 15357 15387 15471 15522 15876 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 25456 26110 26746 27346 27514 28519 30876 30882 34726 34732 36588 36657 36850 37558 37852 38086 38497 38677 39070 39643 39829 40090 40264 43858 TCL: Reassign waters to push at step: 201300 PRESSURE: 452300 -233.828 342.106 -273.96 12.0615 418.98 -373.982 -386.081 358.947 -149.853 GPRESSURE: 452300 -143.336 287.82 -197.753 94.1712 438.839 -326.675 -314.113 429.23 -172.725 PRESSAVG: 452300 41.8414 85.0579 52.7555 -208.992 49.525 -285.961 -97.4683 356.05 -19.5569 GPRESSAVG: 452300 46.3161 73.1015 69.4064 -197.938 50.284 -289.399 -100.175 357.917 -21.9321 ENERGY: 452300 2725.8314 12106.7902 6262.1656 257.8632 -122171.5007 1770.1040 759.7100 0.0000 30977.0708 -67311.9657 301.6501 -67093.9928 -67099.6207 301.5895 11.7665 40.9262 456553.5989 23.9365 24.8893 PRESSURE: 452350 501.231 263.151 119.126 97.4216 -120.087 -364.679 306.701 -39.6227 -794.631 GPRESSURE: 452350 489.713 261.087 130.112 55.5697 -42.6908 -445.932 275.148 -62.6149 -807.903 PRESSAVG: 452350 65.5252 118.123 -207.799 -147.684 -65.6575 -510.546 -146.518 115.146 2.95299 GPRESSAVG: 452350 65.1154 128.727 -214.608 -145.156 -61.7158 -513.384 -133.185 113.86 -1.81997 ENERGY: 452350 2799.6347 12106.0528 6298.2690 250.9787 -122098.0992 1712.4407 705.1489 0.0000 30917.9189 -67307.6555 301.0741 -67090.6886 -67094.9509 301.4666 -137.8289 -120.2934 457063.1331 0.9402 0.5265 TCL: membrane dimensions at step 201400: {16.6908041906 -15.1559104245} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 21280 21766 23473 23800 24184 25804 25921 26512 26593 26974 27235 27763 27940 28159 28861 28984 30702 30867 30945 32819 34621 34717 36633 36642 40486 40735 40900 42922 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 9906 9939 10098 10188 10350 10383 10434 10461 10545 10590 10596 10617 10698 10821 10971 14949 14994 15057 15066 15150 15288 15357 15387 15396 15522 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 25456 26110 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 40090 40264 43858 TCL: Reassign waters to push at step: 201400 PRESSURE: 452400 239.437 -123.571 -24.7432 144.856 427.339 253.017 133.306 26.0001 -227.975 GPRESSURE: 452400 279.285 -138.982 -172.832 189.135 415.391 235.579 214.209 -29.7038 -159.671 PRESSAVG: 452400 -7.7461 -49.7867 44.9101 -17.6217 10.0043 37.4217 254.059 -6.35582 -97.0601 GPRESSAVG: 452400 -10.799 -58.2843 38.8501 -15.7374 11.8113 41.678 242.202 -8.72392 -91.9235 ENERGY: 452400 2765.0768 12129.8185 6328.8500 269.3820 -122239.4816 1853.3824 744.3898 0.0000 30709.6464 -67438.9357 299.0459 -67223.5356 -67220.4003 300.1019 146.2669 178.3349 457393.7618 -31.6006 -30.3037 PRESSURE: 452450 136.296 -358.219 -5.44943 134.21 754.616 90.2171 100.343 -330.72 -581.036 GPRESSURE: 452450 119.818 -337.737 214.387 229.858 678.331 83.9521 267.585 -422.697 -421.008 PRESSAVG: 452450 81.8403 -232.767 135.354 204.476 -103.171 203.277 254.043 -105.536 -57.8836 GPRESSAVG: 452450 88.0152 -238.185 139.342 192.746 -110.074 216.363 259.541 -112.667 -50.9942 ENERGY: 452450 2720.6070 12039.2699 6374.2812 236.5487 -122150.2615 1765.2528 747.8082 0.0000 30904.5810 -67361.9127 300.9442 -67146.1566 -67147.4899 300.2470 103.2920 125.7138 457874.3430 -26.4049 -24.3511 TCL: membrane dimensions at step 201500: {16.6757542958 -15.1659851229} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5713 5737 5827 9852 9858 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 21280 23473 23800 25804 26512 26593 27235 27763 27940 28159 28861 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4582 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 9906 9939 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10821 14949 14994 15057 15066 15150 15288 15357 15387 15471 15522 15825 15876 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 40090 40264 43858 TCL: Reassign waters to push at step: 201500 PRESSURE: 452500 -12.3548 -31.1398 -98.8365 58.9802 -270.831 225.98 74.734 -386.716 165.436 GPRESSURE: 452500 -30.0615 -17.7742 -239.977 -39.9552 -251.854 346.836 -34.3629 -450.278 180.378 PRESSAVG: 452500 23.3459 -80.9952 -164.893 217.604 44.1552 414.273 -51.8836 -107.831 -34.5367 GPRESSAVG: 452500 12.0045 -82.0474 -159.383 223.507 55.7532 404.857 -46.2371 -97.1392 -40.27 TIMING: 452500 CPU: 5665.86, 0.0314868/step Wall: 5665.86, 0.0314868/step, 0.432943 hours remaining, 87912 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 452500 2699.7274 11985.9384 6317.9942 257.4759 -121989.9232 1655.0041 722.3634 0.0000 30940.3803 -67411.0395 301.2928 -67194.1178 -67199.5683 301.0672 -39.2500 -33.8458 457490.6568 10.9881 9.1625 PRESSURE: 452550 335.466 -211.767 -11.5261 -385.884 546.711 12.7422 97.0844 -106.977 461.279 GPRESSURE: 452550 291.922 -128.868 -11.3371 -345.681 500.346 -5.89642 130.287 -98.8152 645.492 PRESSAVG: 452550 -70.2407 23.596 -9.74573 -70.349 -13.2155 378.821 172.11 -10.8372 121.931 GPRESSAVG: 452550 -68.6247 21.4474 -19.2144 -69.0725 -19.2791 373.009 162.881 -14.8402 127.656 ENERGY: 452550 2775.9275 12024.9545 6280.7344 268.6411 -122256.6669 1815.9247 706.4755 0.0000 30977.5615 -67406.4476 301.6549 -67188.7256 -67198.8952 300.0032 447.8189 479.2533 456885.5020 12.8250 13.2508 TCL: membrane dimensions at step 201600: {16.657369067 -15.1396938494} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 9852 9858 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21280 21766 23473 23800 25804 25921 26512 26593 26974 27235 27763 27940 28159 28861 28984 30702 30867 30945 32819 34621 34717 40486 40735 40900 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 9906 9939 10098 10188 10350 10353 10383 10461 10545 10590 10596 10617 10698 10821 10971 14949 14994 15057 15066 15150 15288 15357 15387 15471 15522 15876 16068 16077 19000 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 25456 26110 26746 27346 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45217 TCL: Reassign waters to push at step: 201600 PRESSURE: 452600 -234.53 241.382 -211.438 -33.8945 -229.232 -650.478 -310.99 -496.623 372.22 GPRESSURE: 452600 -190.937 370.256 -91.5554 -154.16 -103.888 -613.036 -170.556 -451.354 349.6 PRESSAVG: 452600 102.804 83.2052 148.819 -181.079 70.3505 -183.871 120.526 -151.327 55.9282 GPRESSAVG: 452600 106.21 81.1269 147.444 -175.944 63.5013 -180.454 139.134 -138.231 58.7666 ENERGY: 452600 2805.2345 12045.8476 6306.6678 234.1567 -122214.2156 1700.8533 748.0446 0.0000 30921.8648 -67451.5463 301.1125 -67239.6965 -67224.4143 300.8310 -30.5141 18.2584 457672.7308 76.3608 76.1592 PRESSURE: 452650 143.503 -328.533 49.284 -215.868 -348.192 -523.268 -12.5344 -324.951 197.7 GPRESSURE: 452650 147.438 -267.166 -42.6829 -249.726 -407.304 -431.511 -75.3855 -372.243 256.868 PRESSAVG: 452650 -88.6181 -29.1591 54.4651 -148.635 -101.662 -467.541 -29.9427 -300.573 38.9454 GPRESSAVG: 452650 -98.0504 -24.0775 66.5508 -168.029 -92.4301 -460.546 -42.7891 -302.384 38.2706 ENERGY: 452650 2715.2372 12046.8031 6324.8188 264.5414 -122205.2946 1947.8607 738.2242 0.0000 30775.8785 -67391.9307 299.6909 -67175.7332 -67180.9534 301.1805 -2.3294 -0.9994 457166.5773 -50.4448 -50.7366 TCL: membrane dimensions at step 201700: {16.6183252042 -15.1296213954} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 9852 9858 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21280 23473 23800 25804 26512 26593 26974 27235 27763 27940 28159 28984 30702 30867 30945 32708 32819 34621 34717 40486 40735 40900 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10188 10350 10353 10383 10461 10545 10590 10596 10617 10698 10818 10821 10971 14949 14994 15057 15066 15150 15288 15357 15387 15471 15522 15876 16026 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24487 24979 25456 26110 26746 27346 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45094 45217 46897 TCL: Reassign waters to push at step: 201700 PRESSURE: 452700 -243.175 -146.496 160.369 170.381 -318.966 -327.575 118.75 81.8916 -425.231 GPRESSURE: 452700 -308.745 -124.962 24.609 232.31 -333.132 -377.236 87.5426 -50.0365 -267.212 PRESSAVG: 452700 33.0612 -259.301 205.158 -48.9897 30.2236 -343.707 137.917 -9.66017 -44.1811 GPRESSAVG: 452700 24.8616 -261.882 202.775 -40.6149 31.9145 -357.492 138.134 -13.0223 -43.4271 ENERGY: 452700 2755.3914 11995.4465 6311.1828 255.2756 -122107.3912 1751.7872 724.7613 0.0000 30720.3766 -67593.1698 299.1504 -67375.3577 -67385.1673 300.4886 -329.1241 -303.0296 457603.3318 6.3679 4.4497 PRESSURE: 452750 -181.013 -144.239 -152.699 122.764 378.181 -656.663 180.76 -117.301 592.992 GPRESSURE: 452750 -132.01 -142.325 -166.225 -65.5318 321.131 -840.871 299.698 -84.9587 631.119 PRESSAVG: 452750 14.1088 -126.276 -92.8028 191.413 56.3605 -501.989 54.1697 37.5833 -15.2229 GPRESSAVG: 452750 22.0078 -109.485 -90.5175 188.035 50.9643 -501.094 63.6311 23.5262 -11.8586 ENERGY: 452750 2743.4833 11785.3888 6311.3051 231.0099 -122134.3754 1872.8439 733.9585 0.0000 30804.4050 -67651.9808 299.9687 -67440.5841 -67430.8457 299.6636 263.3864 273.4131 457131.3998 18.4154 20.3711 TCL: membrane dimensions at step 201800: {16.6355801762 -15.1328340066} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20818 21124 21280 21766 23473 23800 25804 25921 26512 26593 26974 27235 27763 27940 28159 28984 30702 30867 30945 34621 34717 36642 40486 40735 40900 41395 42922 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 9906 9939 10098 10188 10350 10353 10383 10461 10545 10590 10596 10617 10698 10821 10971 14949 14994 15057 15066 15288 15357 15387 15396 15471 15522 15876 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45094 45217 TCL: Reassign waters to push at step: 201800 PRESSURE: 452800 -172.181 -3.99999 -276.872 37.8928 -390.437 -194.654 51.1007 -80.2057 -271.218 GPRESSURE: 452800 -49.0566 -139.358 -223.105 56.5418 -361.338 -114.075 -14.9368 -11.1286 -321.98 PRESSAVG: 452800 -43.0039 -25.24 -293.142 112.208 0.413579 -204.933 37.7143 131.316 -27.2201 GPRESSAVG: 452800 -42.481 -34.923 -291.394 108.261 -1.02575 -211.377 29.6545 142.103 -22.961 ENERGY: 452800 2810.5615 11984.3588 6316.9167 243.6322 -122039.4723 1664.2261 721.0308 0.0000 30706.5953 -67592.1509 299.0162 -67379.2102 -67377.6209 299.4349 -277.9454 -244.1249 457029.6104 -23.2701 -22.1559 PRESSURE: 452850 334.903 168.301 -350.165 -178.829 -332.317 69.896 -61.0971 -127.206 -51.5988 GPRESSURE: 452850 320.584 177.742 -377.882 -232.42 -245.161 -58.6406 -15.0164 -151.912 -95.0518 PRESSAVG: 452850 81.7289 -3.09315 -505.429 -148.461 38.0671 40.5092 -205.78 -27.7483 46.0193 GPRESSAVG: 452850 86.6569 -15.9001 -508.963 -132.485 42.5461 48.3129 -219.072 -33.7083 36.9182 ENERGY: 452850 2759.5732 11860.1808 6259.7630 245.7593 -122029.8232 1690.8008 731.6826 0.0000 30838.2185 -67643.8449 300.2980 -67432.0365 -67423.5370 299.5706 -16.3378 -6.5431 457174.6416 55.2718 55.3737 TCL: membrane dimensions at step 201900: {16.6605243488 -15.157147048} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15240 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20818 21124 21280 21766 23473 23800 25804 25921 26512 26593 26965 26974 27235 27940 28159 28984 30702 30867 30945 34621 34717 36642 40486 40735 40900 41395 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 9906 9939 10098 10188 10350 10353 10383 10434 10461 10545 10590 10596 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19030 19060 19147 19195 19333 19387 19411 19558 19627 19678 19744 19813 19819 19834 19861 20764 21346 22462 24229 24487 24979 25393 26746 27346 27514 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45094 45217 46897 TCL: Reassign waters to push at step: 201900 PRESSURE: 452900 -550.455 -331.302 -115.113 -599.607 -551.189 78.6762 20.8101 -166.925 -273.166 GPRESSURE: 452900 -466.108 -362.406 -149.539 -589.643 -565.769 186.977 -89.8161 -220.914 -345.144 PRESSAVG: 452900 -1.91244 113.668 -470.335 -248.6 58.5471 73.8355 -236.15 -198.006 -50.2882 GPRESSAVG: 452900 -5.31757 112.861 -471.761 -251.833 57.4496 70.4387 -226.498 -204.716 -49.1822 ENERGY: 452900 2733.4460 11864.5069 6302.8470 248.5722 -121581.2653 1338.4517 725.9755 0.0000 30747.2588 -67620.2072 299.4122 -67406.3053 -67409.1165 298.8803 -458.2703 -459.0072 457726.2625 2.1155 0.9833 PRESSURE: 452950 63.8277 -223.559 156.979 -75.7937 137.861 -13.9998 119.774 66.3507 -99.1034 GPRESSURE: 452950 123.189 -196.453 348.576 -166.357 69.6282 -18.3455 81.8193 135.716 -61.7424 PRESSAVG: 452950 -12.4417 -51.9849 45.4214 -141.433 26.8048 85.5452 94.9847 4.63212 93.1168 GPRESSAVG: 452950 -10.4626 -52.9497 46.9317 -156.061 20.7367 89.5015 95.5343 9.68 90.9188 ENERGY: 452950 2748.2586 11958.5167 6271.5172 253.5277 -122287.3848 1930.7566 733.8136 0.0000 30813.8330 -67577.1615 300.0605 -67364.2941 -67361.1070 299.3954 34.1950 43.6917 457140.9362 35.8267 33.7310 TCL: membrane dimensions at step 202000: {16.6374182685 -15.218336239} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14967 14970 14979 14982 15240 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 23452 23473 23800 25804 26512 26593 26974 27235 27916 27940 28159 28861 28984 30702 30945 34621 34717 36642 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15471 15522 15876 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19819 19834 20764 21346 22462 24229 24487 24979 26746 27346 27514 30876 30882 34726 34732 36588 36657 36850 37138 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45094 45217 45253 46897 TCL: Reassign waters to push at step: 202000 PRESSURE: 453000 384.789 -306.952 674.55 76.0637 91.7506 8.93657 379.002 -16.1838 488.872 GPRESSURE: 453000 352.141 -238.032 619.231 162.99 141.244 68.7389 470.158 -34.6523 489.453 PRESSAVG: 453000 53.6148 -252.416 150.635 73.8716 -38.8923 -107.678 -6.38097 17.5184 -22.1557 GPRESSAVG: 453000 54.8403 -237.022 150.978 78.1972 -39.1103 -96.8315 -6.45861 4.08968 -26.8617 TIMING: 453000 CPU: 5680.02, 0.0283238/step Wall: 5680.02, 0.0283238/step, 0.385518 hours remaining, 88048 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 453000 2673.1186 11952.4454 6337.1914 248.4670 -121979.5850 1699.7027 725.5247 0.0000 30867.0357 -67476.0994 300.5786 -67262.7676 -67262.2139 300.0866 321.8038 327.6124 456558.9066 -2.4777 -3.7106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 453000 WRITING COORDINATES TO DCD FILE AT STEP 453000 WRITING COORDINATES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 453050 -238.91 -15.5902 577.464 125.956 -126.171 121.369 166.42 -17.3221 -868.309 GPRESSURE: 453050 -218.795 -15.6881 642.81 117.789 -170.755 124.908 174.088 61.2884 -786.49 PRESSAVG: 453050 -3.84209 -110.441 420.639 209.967 36.4173 255.326 35.3947 134.958 -16.4814 GPRESSAVG: 453050 -17.9648 -115.635 415.874 205.37 38.5058 246.09 35.3612 150.896 -12.9611 ENERGY: 453050 2793.2622 11933.3360 6342.0611 240.6178 -122116.5167 1590.4271 740.6232 0.0000 30818.0179 -67658.1713 300.1012 -67447.9433 -67432.9979 299.5204 -411.1299 -392.0130 456974.0184 5.3646 2.5267 TCL: membrane dimensions at step 202100: {16.6594467958 -15.2331639132} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14967 14970 14979 15240 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 25804 25921 26512 26593 27235 27916 27940 28159 28861 28984 30702 30945 34621 34717 36642 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10101 10188 10350 10383 10434 10461 10545 10590 10596 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15471 15522 15876 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19813 19834 19861 19939 20764 21346 22462 24229 24487 24979 25456 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37138 37558 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45094 45253 TCL: Reassign waters to push at step: 202100 PRESSURE: 453100 -363.547 519.641 167.386 359.056 -367.32 147.698 -196.431 39.5763 537.645 GPRESSURE: 453100 -334.389 386.821 187.264 270.673 -320.651 225.787 -22.4009 10.2302 508.961 PRESSAVG: 453100 -18.0184 159.653 421.22 151.21 13.2914 283.93 -9.05791 200.842 52.6356 GPRESSAVG: 453100 -7.93375 164.756 430.937 152.954 14.0356 274.625 -8.57511 213.231 43.133 ENERGY: 453100 2747.8634 11902.6753 6306.2510 256.6861 -122148.2057 1739.9557 713.1282 0.0000 30818.3501 -67663.2958 300.1045 -67449.7744 -67449.5890 299.6640 -64.4074 -48.6931 457465.5094 15.9695 16.4116 PRESSURE: 453150 118.449 326.218 182.577 104.562 -235.119 118.165 158.314 -93.056 -346.237 GPRESSURE: 453150 176.7 352.696 122.941 117.937 -242.313 138.047 25.2264 -103.893 -277.334 PRESSAVG: 453150 -46.0248 212.639 296.788 -60.0318 -25.2652 238.639 64.3838 26.7287 -89.1093 GPRESSAVG: 453150 -43.157 210.17 292.51 -54.0944 -26.9532 257.154 55.6439 12.6428 -84.7296 ENERGY: 453150 2791.4118 11994.2748 6297.3026 256.4634 -122198.8476 1689.5914 740.9647 0.0000 30788.8645 -67639.9743 299.8174 -67424.4026 -67430.7716 300.0903 -154.3025 -114.3156 457259.2660 -53.4665 -51.6133 TCL: membrane dimensions at step 202200: {16.695986247 -15.2409520959} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5218 5284 5416 5482 5533 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15240 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 25804 25921 26512 26593 26974 28159 28861 28984 30702 30945 34621 34717 36642 40486 40735 40900 43003 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5569 5662 5809 9906 9939 10098 10101 10188 10350 10383 10461 10545 10590 10596 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15471 15522 15876 16068 16077 19000 19030 19060 19147 19195 19333 19387 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 24229 24487 24979 25456 26746 27346 27514 28519 28618 30876 30882 30885 32807 34726 34732 36588 36657 36850 37138 37252 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45094 46897 TCL: Reassign waters to push at step: 202200 PRESSURE: 453200 451.487 227.55 -4.6729 174.925 -312.179 23.0879 -30.6899 90.9295 66.5843 GPRESSURE: 453200 360.969 125.219 97.2313 13.4557 -165.464 -23.5181 10.8091 121.134 33.7173 PRESSAVG: 453200 47.1224 40.9711 82.4321 -124.405 -42.3696 206.563 38.7265 133.676 -53.4107 GPRESSAVG: 453200 40.8364 28.6033 86.3458 -119.892 -38.7266 204.585 48.172 142.319 -58.688 ENERGY: 453200 2741.3356 11955.4332 6332.7845 253.5799 -122418.5797 1773.9933 722.1336 0.0000 31013.4514 -67625.8681 302.0043 -67411.4337 -67410.9299 300.0322 68.6309 76.4074 456693.0656 -16.2193 -18.8594 PRESSURE: 453250 -662.486 40.2651 232.333 297.709 -141.808 130.711 556.839 351.872 191.647 GPRESSURE: 453250 -538.902 -96.5315 92.7345 336.283 -166.037 281.394 555.147 274.442 172.606 PRESSAVG: 453250 98.9449 83.4135 133.852 159.101 10.302 2.16251 242.165 158.207 -12.4576 GPRESSAVG: 453250 107.824 94.379 125.455 149.522 8.61608 -9.18859 245.529 162.215 -15.1962 ENERGY: 453250 2690.1615 11917.7598 6350.1001 251.1735 -122291.9516 1868.7207 746.6446 0.0000 30782.6737 -67684.7177 299.7571 -67469.2983 -67474.8817 299.7375 -204.2155 -177.4445 458056.0384 32.2631 33.7480 TCL: membrane dimensions at step 202300: {16.7211547703 -15.2922419936} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 4882 5215 5218 5284 5416 5482 5533 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 21280 21766 23452 23473 23800 25804 25921 26512 26593 26974 27916 28159 28984 30702 30867 30945 32708 34621 34717 36642 40486 40735 40900 43003 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15471 15522 15825 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19834 19861 19939 20764 21346 22315 22462 24229 24487 24979 25456 26110 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37138 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45094 TCL: Reassign waters to push at step: 202300 PRESSURE: 453300 -401.451 -330.86 -303.136 85.4603 187.321 -56.118 376.591 -10.9625 378.363 GPRESSURE: 453300 -363.795 -406.144 -392.672 137.674 114.461 -39.7869 427.747 -38.4542 447.318 PRESSAVG: 453300 -94.6391 -147.642 -158.844 252.56 50.2496 -187.531 420.567 26.5739 44.1791 GPRESSAVG: 453300 -90.0489 -143.396 -156.453 260.047 48.0232 -170.595 404.575 20.0233 50.3219 ENERGY: 453300 2852.3694 12029.5345 6264.1041 248.7505 -121941.3708 1520.8447 735.3740 0.0000 30721.0142 -67569.3795 299.1566 -67353.1231 -67361.4033 300.0731 54.7445 65.9948 457579.3911 -0.0701 2.7654 PRESSURE: 453350 91.5353 -141.337 -60.8397 23.0315 126.88 22.9282 226.449 -323.119 -331.617 GPRESSURE: 453350 0.623199 -257.189 -18.7198 -92.6887 178.27 99.8401 249.311 -467.688 -249.902 PRESSAVG: 453350 -32.9954 -261.316 -311.606 21.0874 4.91766 15.2619 211.248 -165.492 -102.771 GPRESSAVG: 453350 -49.1612 -274.649 -313.909 25.9756 12.8401 12.8895 221.165 -168.24 -99.5297 ENERGY: 453350 2839.5003 11959.9793 6266.7476 244.5594 -122026.2067 1619.9250 722.1109 0.0000 30859.1940 -67514.1902 300.5022 -67300.9227 -67295.1510 299.9670 -37.7339 -23.6697 457490.0641 -43.6162 -45.2836 TCL: membrane dimensions at step 202400: {16.7591851837 -15.363603295} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 9852 9858 9882 9918 9927 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 21124 21280 21766 23452 23473 23800 25804 25921 26512 26593 27235 28159 28861 28984 30702 30945 34621 34717 36642 40486 40735 40900 43003 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 5809 9906 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19834 19861 19939 20764 21346 22315 22462 24229 24487 24979 26110 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39070 39643 39946 40090 40264 43858 45274 TCL: Reassign waters to push at step: 202400 PRESSURE: 453400 -120.888 -231.819 79.8995 -527.38 10.8468 188.315 -196.545 -46.28 231.865 GPRESSURE: 453400 -46.7878 -243.262 69.8454 -465.623 83.6019 249.739 -224.549 -92.7415 173.228 PRESSAVG: 453400 30.9248 -145.309 89.6612 -248.245 -24.1072 142.696 87.763 -184.673 50.4674 GPRESSAVG: 453400 37.3082 -137.525 77.7867 -255.523 -27.2715 136.471 76.7413 -186.412 47.5715 ENERGY: 453400 2818.6641 12005.9950 6320.8737 234.8412 -122532.5795 1920.0348 726.0072 0.0000 30891.5187 -67614.6447 300.8170 -67402.5142 -67394.3597 300.2619 40.6078 70.0140 457416.6660 19.0950 19.2027 PRESSURE: 453450 -57.0562 -47.9172 -37.5435 -343.759 16.8559 -113.389 -394.573 78.2468 -112.783 GPRESSURE: 453450 -68.1299 -50.9491 47.9739 -281.74 102.424 -130.556 -339.783 123.784 -165.202 PRESSAVG: 453450 -60.3484 62.8685 224.321 -270.192 -45.6582 -46.4057 -186.729 -55.8749 20.5686 GPRESSAVG: 453450 -62.1315 67.4814 240.008 -265.635 -44.0938 -34.8302 -191.692 -62.3906 14.4994 ENERGY: 453450 2771.2568 11969.1956 6253.8136 257.9069 -122073.7050 1663.3762 726.2788 0.0000 30919.7068 -67512.1704 301.0915 -67301.3100 -67288.2029 300.8823 -50.9944 -43.6359 457857.6092 -28.4794 -30.5753 TCL: membrane dimensions at step 202500: {16.7487991498 -15.3926730833} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 24184 25804 25921 26512 26593 27235 28159 28984 30702 30945 34621 34717 36642 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5608 5662 5809 9906 10098 10101 10188 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14949 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19564 19627 19678 19744 19834 19861 20764 21346 22315 22462 24229 24487 24979 25456 26110 26746 27346 27514 28519 28618 30876 30882 30885 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 TCL: Reassign waters to push at step: 202500 PRESSURE: 453500 -170.459 139.527 291.825 79.3015 -101.182 214.564 196.838 460.108 -374.419 GPRESSURE: 453500 -131.148 107.269 119.288 126.41 -96.6821 103.995 340.038 398.183 -303.952 PRESSAVG: 453500 -39.7057 193.525 354.57 11.4654 0.655034 41.2111 113.526 266.159 -14.5214 GPRESSAVG: 453500 -39.8186 195.575 347.258 13.9067 -4.09702 33.253 111.603 269.493 -11.452 TIMING: 453500 CPU: 5694.23, 0.0284161/step Wall: 5694.23, 0.0284161/step, 0.382828 hours remaining, 87903 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 453500 2719.4564 12012.5751 6339.2568 285.0499 -122273.5515 1806.3026 745.3265 0.0000 30828.5449 -67537.0393 300.2038 -67319.1023 -67330.4405 300.6559 -215.3536 -177.2609 457628.1539 -17.8573 -18.4559 PRESSURE: 453550 171.277 -103.33 566.119 105.148 -606.805 -100.79 516.339 -38.1957 467.039 GPRESSURE: 453550 124.617 -277.114 512.485 104.103 -404.24 -128.711 707.179 66.0985 409.065 PRESSAVG: 453550 12.5496 56.039 147.504 124.969 -22.0387 -100.667 124.768 55.4043 -18.7438 GPRESSAVG: 453550 10.9419 39.2735 142.67 124.987 -21.4967 -97.5932 136.538 70.3995 -18.4948 ENERGY: 453550 2764.4080 12027.1225 6280.9436 240.5847 -122205.5336 1752.7795 732.9310 0.0000 30790.8525 -67615.9118 299.8367 -67399.5340 -67406.3087 300.5173 10.5035 43.1473 458164.6328 -9.4110 -9.6832 TCL: membrane dimensions at step 202600: {16.7389721649 -15.3919044756} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 15264 15345 15633 15804 15828 15966 15990 16029 16086 16215 16221 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 25804 25921 26512 26593 27235 27916 28159 28984 30702 30945 32708 34621 34717 36642 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10101 10188 10350 10383 10461 10545 10596 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22315 22462 24229 24487 24979 25456 26110 26746 27346 27514 28519 28618 30876 30882 30897 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 TCL: Reassign waters to push at step: 202600 PRESSURE: 453600 -95.5186 -205.4 412.981 61.1161 25.4343 -75.7254 376.542 -53.4628 -174.192 GPRESSURE: 453600 -22.0834 -175.799 316.791 -111.444 -25.3013 42.8052 381.545 -164.197 -72.9447 PRESSAVG: 453600 -26.1939 -207.897 276.806 82.2521 -41.4952 -216.66 184.229 -142.651 -10.8659 GPRESSAVG: 453600 -25.6619 -195.512 287.207 72.7155 -50.2898 -225.502 176.066 -155.001 -4.18701 ENERGY: 453600 2759.1492 12000.4269 6316.6121 249.0532 -122127.3724 1806.2877 743.2741 0.0000 30600.1271 -67652.4422 297.9795 -67435.4605 -67442.4212 299.2153 -81.4255 -40.1098 458468.7334 -26.1850 -26.7129 PRESSURE: 453650 -8.61411 -358.348 -39.3291 -362.937 -39.0626 -78.336 121.228 -178.446 277.687 GPRESSURE: 453650 89.5646 -402.094 -33.2441 -267.094 -32.7515 27.9607 105.253 -263.483 230.652 PRESSAVG: 453650 -25.3199 -236.009 200.191 -137.65 -26.246 -62.998 248.258 -131.863 63.3071 GPRESSAVG: 453650 -31.2696 -241.48 194.897 -134.185 -21.4837 -59.7113 252.602 -131.287 66.9416 ENERGY: 453650 2732.6206 11958.7650 6319.6055 242.2735 -122003.3052 1616.6353 743.7078 0.0000 30610.9809 -67778.7167 298.0852 -67559.9858 -67574.6266 299.0758 76.6701 95.8217 458302.1360 3.9137 4.7294 TCL: membrane dimensions at step 202700: {16.7648977973 -15.3449170644} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14970 14979 15240 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 24184 25804 26512 26593 26974 27235 27916 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10101 10188 10350 10383 10461 10545 10596 10617 10698 10818 10821 14949 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19000 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19834 20764 21346 22315 22462 24229 24979 26110 26746 27346 27514 28519 28618 30876 30882 32807 32855 34603 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 TCL: Reassign waters to push at step: 202700 PRESSURE: 453700 -368.354 -67.1919 -111.465 -391.312 5.15974 -171.488 -18.3324 -417.029 -87.5331 GPRESSURE: 453700 -340.011 191.522 48.563 -398.343 60.4843 -191.496 -24.0472 -407.377 -70.7051 PRESSAVG: 453700 -14.1398 48.5411 -107.436 -109.955 42.7098 -63.597 -13.523 -254.158 13.1063 GPRESSAVG: 453700 -7.56973 52.6413 -105.038 -102.383 46.2705 -66.6431 -11.1833 -250.168 6.82564 ENERGY: 453700 2724.1356 11908.3782 6311.1546 259.0632 -122043.5624 1619.0285 738.6147 0.0000 30866.1426 -67617.0451 300.5699 -67402.3817 -67406.4143 299.2111 -150.2426 -116.7439 458589.7750 13.8921 15.1755 PRESSURE: 453750 175.87 287.73 -243.475 -350.559 -430.45 123.009 -146.572 -96.1508 12.9382 GPRESSURE: 453750 189.315 162.441 -216.241 -295.961 -392.11 145.424 -24.7013 -210.911 29.7658 PRESSAVG: 453750 36.8805 428.25 -149.068 -120.442 -81.2802 118.401 -85.4382 -150.33 -7.78235 GPRESSAVG: 453750 34.3797 428.134 -148.241 -133.124 -87.3446 123.855 -73.9649 -155.25 -5.39781 ENERGY: 453750 2737.6742 12003.0783 6319.5624 255.5903 -122101.2809 1788.4522 728.0939 0.0000 30739.2641 -67529.5655 299.3344 -67314.5266 -67318.3442 300.4273 -80.5473 -57.6765 459131.2839 -17.3940 -19.4542 TCL: membrane dimensions at step 202800: {16.7484570417 -15.33633006} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 4882 5215 5218 5284 5416 5482 5533 5713 5737 5827 5905 9852 9858 9882 9918 9927 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 25804 26512 26593 27235 27916 27940 28159 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5587 5662 5809 9906 9939 10098 10101 10188 10350 10383 10461 10545 10596 10617 10698 10818 10821 14949 14994 15057 15066 15288 15357 15387 15471 15522 15876 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 24229 24979 26110 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39829 39946 40090 40264 43858 45274 TCL: Reassign waters to push at step: 202800 PRESSURE: 453800 78.2365 360.939 178.917 114.944 -328.561 290.363 210.622 59.916 -93.8603 GPRESSURE: 453800 60.3976 404.683 227.108 68.7905 -238.515 240.056 258.889 -63.2171 -100.901 PRESSAVG: 453800 38.1164 411.505 0.176039 -81.0846 28.7226 373.8 107.291 176.177 -57.0823 GPRESSAVG: 453800 27.1084 414.012 -4.82039 -83.6881 31.8706 371.391 106.885 176.67 -56.1188 ENERGY: 453800 2803.6089 11977.2513 6391.7904 272.0858 -122290.6529 1818.1553 728.9441 0.0000 30920.9729 -67377.8442 301.1038 -67164.3676 -67160.6157 301.0915 -114.7281 -93.0064 458171.4525 3.2522 0.9534 PRESSURE: 453850 520.616 -258.219 39.7052 29.0476 305.777 79.9958 -295.687 -28.0477 310.79 GPRESSURE: 453850 568.281 -242.19 -20.8627 91.6343 274.66 218.314 -285.939 76.8405 304.387 PRESSAVG: 453850 51.2305 -64.294 240.643 -55.8162 -16.5051 305.134 65.9758 144.373 55.6564 GPRESSAVG: 453850 55.8366 -62.1519 241.749 -60.2769 -23.4977 317.472 60.7575 129.106 53.6475 ENERGY: 453850 2702.4689 12008.3616 6321.6301 251.5710 -122239.8784 1774.8618 730.2360 0.0000 31006.2784 -67444.4705 301.9345 -67226.8639 -67236.0631 300.5408 379.0613 382.4426 457610.1476 30.1273 28.6621 TCL: membrane dimensions at step 202900: {16.7916380217 -15.3137737045} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9927 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15462 15633 15804 15828 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23473 23800 25804 26512 26593 27235 28159 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14949 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 16236 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19834 19861 19939 20764 21346 22462 24229 24979 26110 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45274 TCL: Reassign waters to push at step: 202900 PRESSURE: 453900 -158.951 -94.3073 278.038 263.171 592.458 256.775 -105.318 362.806 -245.428 GPRESSURE: 453900 -167.885 -129.076 189.556 305.036 609.806 227.497 63.246 316.059 -182.408 PRESSAVG: 453900 -26.4354 -372.697 317.216 -15.5762 -59.2936 222.939 -76.7767 214.759 -83.2733 GPRESSAVG: 453900 -27.523 -373.877 319.703 -16.0496 -59.8757 220.919 -74.0054 223.891 -82.2192 ENERGY: 453900 2803.6867 11986.2676 6293.1699 253.9849 -122100.7368 1874.6014 743.1720 0.0000 30678.2281 -67467.6262 298.7400 -67254.9212 -67245.9221 301.1769 62.6930 86.5042 458039.5339 -56.3341 -56.5393 PRESSURE: 453950 -172.925 -229.64 -51.5184 -383.76 -404.078 -501.666 -57.4638 -252.49 475.247 GPRESSURE: 453950 -118.441 -79.7443 -159.422 -263.537 -347.186 -456.864 -149.672 -336.39 445.577 PRESSAVG: 453950 -3.03642 -130.261 -13.3661 -44.837 50.5368 -245.486 -205.512 -79.1483 72.9894 GPRESSAVG: 453950 8.75799 -134.931 -19.1152 -32.6553 49.9705 -253.54 -211.022 -78.6326 63.7906 ENERGY: 453950 2726.4281 11960.9717 6329.5212 248.5252 -122009.7940 1709.9328 740.0164 0.0000 30898.8789 -67395.5197 300.8887 -67181.1408 -67175.5998 300.3021 -33.9186 -6.6832 458267.2154 40.1633 40.8397 TCL: membrane dimensions at step 203000: {16.8196316983 -15.3464119764} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23473 23800 25804 26512 26593 26974 27235 27940 28159 28984 30702 30945 32819 34621 34717 36642 40735 40900 41395 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5809 9906 10098 10188 10350 10353 10383 10434 10461 10545 10590 10596 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 24487 24979 26110 26746 27346 27514 28120 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45094 TCL: Reassign waters to push at step: 203000 PRESSURE: 454000 -221.666 -61.8397 -281.975 -393.156 272.873 -422.27 43.3556 -120.362 -966.503 GPRESSURE: 454000 -194.148 125.905 -210.446 -323.98 235.883 -358.619 25.2466 -262.682 -881.692 PRESSAVG: 454000 -112.123 147.485 -249.211 -165.123 18.1297 -429.291 -96.4538 -219.169 -66.8837 GPRESSAVG: 454000 -105.824 144.436 -241.488 -155.989 17.4703 -422.471 -97.3979 -217.386 -68.3232 TIMING: 454000 CPU: 5708.44, 0.028414/step Wall: 5708.44, 0.028414/step, 0.378853 hours remaining, 88040 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 454000 2738.1118 12039.1022 6328.0415 269.8600 -122170.1656 1829.9717 723.3608 0.0000 30797.2353 -67444.4822 299.8989 -67223.8246 -67240.4552 299.9492 -305.0986 -279.9857 458374.9882 -53.6258 -52.2256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 454000 WRITING COORDINATES TO DCD FILE AT STEP 454000 WRITING COORDINATES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 454050 92.9295 -18.7211 -439.584 -2.54347 -273.534 -204.914 -173.842 27.2846 151.502 GPRESSURE: 454050 81.3103 -72.0943 -353.372 68.1895 -210.945 -327.674 -104.064 17.3304 182.665 PRESSAVG: 454050 -16.7994 126.311 -329.525 -82.0606 -39.0077 -447.775 5.47218 -127.878 -5.31896 GPRESSAVG: 454050 -27.1903 131.179 -328.065 -86.2884 -31.8438 -452.635 4.87599 -131.384 -2.35242 ENERGY: 454050 2771.3674 11888.8072 6332.3971 251.1840 -122308.0820 1824.1744 717.4503 0.0000 31070.4211 -67452.2805 302.5591 -67233.2874 -67240.5015 300.1681 -9.7006 17.6764 458152.6729 -20.3753 -20.4622 TCL: membrane dimensions at step 203100: {16.7999097388 -15.2758285065} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 25804 26512 26593 27235 28159 28861 28984 30702 30945 34621 34717 36642 40486 40735 40900 41395 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9906 9939 10098 10101 10188 10350 10383 10461 10545 10590 10596 10617 10698 10821 10896 14949 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19030 19060 19147 19195 19234 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 24979 25456 26110 26746 27346 27514 28120 28519 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45274 TCL: Reassign waters to push at step: 203100 PRESSURE: 454100 -272.623 47.5632 168.2 479.602 -265.822 249.989 188.37 86.106 30.0713 GPRESSURE: 454100 -171.595 51.1542 129.493 341.554 -348.216 246.963 130.999 76.3631 57.9768 PRESSAVG: 454100 -5.09184 -169.93 -40.5077 82.6328 14.131 -10.3633 88.1618 1.09434 -9.83535 GPRESSAVG: 454100 -5.4758 -173.408 -44.5558 85.2124 15.4885 -6.78026 95.909 6.05644 -16.0159 ENERGY: 454100 2804.0098 12020.4153 6349.1872 251.3454 -122174.7544 1812.3480 732.5355 0.0000 30865.1565 -67339.7566 300.5603 -67121.7509 -67128.0906 300.4979 -169.4580 -153.9446 458504.1613 -0.2654 -2.0010 PRESSURE: 454150 432.045 -66.6152 58.2222 492.061 -336.859 573.385 -122.995 320.286 -291.891 GPRESSURE: 454150 410.401 -64.913 185.755 454.354 -225.988 487.039 128.566 268.709 -308.846 PRESSAVG: 454150 62.8479 -186.471 116.609 344.684 35.4822 596.861 -6.27396 340.242 -30.6949 GPRESSAVG: 454150 59.9893 -176.626 123.815 354.739 36.0547 599.856 -6.97096 347.081 -35.6589 ENERGY: 454150 2780.8329 11920.5535 6255.0247 241.3823 -121983.6697 1759.6120 725.2977 0.0000 31029.6493 -67271.3174 302.1621 -67057.0116 -67051.2055 300.7333 -65.5684 -41.4776 458710.2287 22.5451 20.1283 TCL: membrane dimensions at step 203200: {16.8004073107 -15.2948232926} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21280 21766 23452 23473 23800 25804 26512 26593 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 40486 40735 40900 41395 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 5809 9906 9939 10098 10188 10350 10383 10461 10545 10590 10596 10614 10617 10698 10818 10821 10896 14949 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 24979 26110 26746 27346 27514 28519 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39211 39643 39829 39946 40090 40264 43858 45274 45439 TCL: Reassign waters to push at step: 203200 PRESSURE: 454200 709.405 -88.8542 69.786 132.391 142.515 183.695 -288.892 201.896 20.6571 GPRESSURE: 454200 796.134 -59.4938 64.2679 34.7134 103.29 158.752 -325.012 113.048 44.1011 PRESSAVG: 454200 70.3133 -139.227 174.999 331.937 -33.7367 318.731 -104.95 187.837 25.7887 GPRESSAVG: 454200 67.3431 -141.245 172.504 317.472 -39.0295 314.729 -107.197 172.563 32.9924 ENERGY: 454200 2786.7823 12000.7124 6320.3532 247.2041 -121968.7597 1728.5380 714.4030 0.0000 30941.4003 -67229.3664 301.3027 -67014.0280 -67010.7082 301.0848 290.8592 314.5084 458466.0162 20.7884 20.4353 PRESSURE: 454250 197.799 155.238 211.912 14.4898 316.593 -277.964 -9.48292 -93.6198 267.116 GPRESSURE: 454250 229.46 251.544 361.949 -26.2858 219.964 -222.814 -68.3494 -95.9407 399.77 PRESSAVG: 454250 12.4639 103.971 146.753 93.9961 -10.7705 -145.887 -181.295 -123.449 -17.3261 GPRESSAVG: 454250 8.20896 92.0676 145.462 100.091 -12.3556 -149.569 -192.04 -118.181 -19.6403 ENERGY: 454250 2752.3860 11994.3564 6279.8072 259.3387 -121867.4280 1692.5705 715.0279 0.0000 30889.4857 -67284.4557 300.7972 -67063.3089 -67083.7682 300.0654 260.5024 283.0648 459129.6441 -5.2109 -7.9290 TCL: membrane dimensions at step 203300: {16.8116917475 -15.2535801349} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15240 15264 15345 15633 15804 15828 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21280 21766 23473 23800 25804 26512 26593 27235 28159 28861 28984 30702 30945 32819 34621 34717 40486 40735 40900 41395 43003 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14949 14994 15057 15066 15249 15288 15357 15387 15471 15522 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24979 26110 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39211 39643 39829 39946 40090 43858 45274 TCL: Reassign waters to push at step: 203300 PRESSURE: 454300 63.5906 171.764 -269.89 -121.827 -862.662 -486.007 -179.021 -222.282 -857.274 GPRESSURE: 454300 45.6599 313.253 -345.906 -107.969 -890.196 -384.709 -39.5817 -334.888 -767.332 PRESSAVG: 454300 -27.4884 194.191 90.636 -67.8501 22.8059 -246.949 5.54278 -85.679 -33.2701 GPRESSAVG: 454300 -27.2861 206.649 87.765 -80.0123 16.2934 -240.052 17.3731 -90.5414 -29.7478 ENERGY: 454300 2870.4486 11977.2259 6327.6804 247.8002 -121927.1183 1540.9269 733.4095 0.0000 30842.0179 -67387.6090 300.3350 -67172.6248 -67168.7367 300.5043 -552.1151 -537.2891 459514.6335 -12.6509 -13.5801 PRESSURE: 454350 -135.998 227.602 -46.8845 57.8465 -250.221 -69.5373 178.369 117.611 -372.358 GPRESSURE: 454350 -89.412 269.353 -33.1625 -80.8403 -237.114 -177.795 99.795 155.218 -396.158 PRESSAVG: 454350 -2.1347 313.439 -108.041 67.3277 30.6365 -273.199 97.9983 -52.469 -78.0246 GPRESSAVG: 454350 -1.12191 311.892 -94.9766 78.8462 35.7935 -266.636 102.694 -41.134 -85.4544 ENERGY: 454350 2781.0918 12006.2281 6308.6734 257.2230 -121964.3928 1706.5102 735.2190 0.0000 30710.0375 -67459.4098 299.0497 -67246.8748 -67233.1799 299.8147 -252.8591 -240.8946 459659.0177 -16.5076 -16.9276 TCL: membrane dimensions at step 203400: {16.7734843187 -15.262302823} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14979 14982 15240 15264 15345 15633 15804 15828 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 25804 26512 26593 27235 28159 28861 28984 30702 30945 32819 34621 34717 34789 36642 40486 40735 40900 43003 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4966 5113 5158 5200 5323 5662 9906 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14949 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19147 19195 19333 19357 19387 19411 19558 19627 19678 19744 19834 20764 21346 22462 24979 26110 26746 27346 27514 28519 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43858 45274 TCL: Reassign waters to push at step: 203400 PRESSURE: 454400 -69.1183 -405.608 14.1872 -158.8 341.453 204.708 193.465 130.333 -87.036 GPRESSURE: 454400 -127.019 -335.281 -181.048 -226.475 436.131 237.798 258.001 116.7 -63.4676 PRESSAVG: 454400 -8.69306 -65.4554 19.6553 -26.7824 40.2321 102.236 190.644 151.582 52.583 GPRESSAVG: 454400 -5.57634 -55.0081 10.3052 -37.163 35.6946 106.209 190.519 151.899 51.4167 ENERGY: 454400 2792.0616 11961.2335 6263.8995 259.3922 -122110.2708 1904.2093 709.9447 0.0000 30728.6712 -67490.8588 299.2312 -67275.0546 -67275.3345 298.9015 61.7663 81.8815 458878.3714 28.0407 27.1783 PRESSURE: 454450 -8.9103 -451.761 69.7935 -130.472 97.1284 461.724 107.725 208.577 145.739 GPRESSURE: 454450 -37.1808 -422.6 195.933 -113.04 257.609 381.319 126.73 181.576 108.258 PRESSAVG: 454450 -13.2312 -156.066 3.54411 169.65 13.41 354.951 148.735 178.473 61.6192 GPRESSAVG: 454450 -22.3176 -162.39 13.791 175.089 21.13 351.265 145.983 178.277 60.8372 ENERGY: 454450 2747.3814 11986.8286 6265.8509 242.9288 -121920.5933 1716.0423 726.9996 0.0000 30758.2888 -67476.2730 299.5196 -67263.5509 -67252.5681 299.8403 77.9857 109.5621 458918.2213 20.5993 19.8832 TCL: membrane dimensions at step 203500: {16.7861892798 -15.2274263674} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15240 15264 15345 15633 15804 15828 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 23452 23473 23800 25804 26512 26593 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 41395 43003 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 9855 9906 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14949 14994 15057 15066 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19834 20764 21346 22462 24979 25456 26110 26746 27346 28519 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39211 39643 39829 39946 40090 40264 43858 TCL: Reassign waters to push at step: 203500 PRESSURE: 454500 332.686 162.134 189.564 254.471 192.622 -120.095 -19.9159 -485.906 700.761 GPRESSURE: 454500 413.193 148.546 236.89 243.039 296.513 -112.195 -83.0875 -450.289 599.974 PRESSAVG: 454500 78.0308 -170.181 127.87 51.3439 -93.2443 100.673 59.1132 -227.648 31.0244 GPRESSAVG: 454500 87.4278 -166.441 122.245 59.0019 -91.3265 98.048 64.1564 -232.891 20.7338 TIMING: 454500 CPU: 5722.73, 0.0285744/step Wall: 5722.73, 0.0285744/step, 0.377024 hours remaining, 87889 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 454500 2733.6886 12043.1626 6258.1976 235.5215 -122284.8015 2017.5128 724.2139 0.0000 30713.8180 -67558.6867 299.0866 -67341.7710 -67342.8369 299.5271 408.6898 436.5602 458447.3366 5.2703 5.6117 PRESSURE: 454550 -213.974 -60.7872 322.554 -224.141 87.8787 -258.986 156.96 -368.094 298.434 GPRESSURE: 454550 -133.535 34.9108 297.234 -118.095 68.8388 -140.405 210.351 -316.714 273.823 PRESSAVG: 454550 -99.1439 154.077 212.699 80.8064 7.94189 15.9218 -26.9421 -256.489 36.1399 GPRESSAVG: 454550 -109.233 149.705 207.297 86.9049 8.40525 23.9023 -29.3319 -249.692 45.9685 ENERGY: 454550 2701.3163 12085.1769 6282.5859 259.6320 -122327.2513 1838.0679 724.3901 0.0000 30761.5183 -67674.5638 299.5511 -67460.6604 -67452.8505 300.0373 57.4460 69.7090 458608.8141 -18.3540 -18.2865 TCL: membrane dimensions at step 203600: {16.8186031607 -15.2609209333} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10719 11181 14871 14925 14970 14979 14982 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21280 21766 23452 23473 23800 25804 25921 26512 26593 27235 28159 28861 28984 30702 30945 32819 34621 34717 34789 36642 40486 40735 40900 41395 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4966 5113 5158 5200 5323 5662 5809 9855 9906 9939 10098 10188 10350 10353 10383 10461 10545 10596 10617 10698 10818 10821 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19000 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19834 19939 20764 21346 22462 24487 24979 26110 26746 27346 27514 28519 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39211 39643 39829 39946 40090 40264 43858 45274 TCL: Reassign waters to push at step: 203600 PRESSURE: 454600 -150.702 294.561 345.231 206.094 -381.493 -7.34843 55.9822 -119.833 208.708 GPRESSURE: 454600 -123.808 230.603 194.913 255.022 -326.363 -93.3877 77.7286 -6.17681 197.494 PRESSAVG: 454600 8.82989 346.053 332.539 171.78 -32.3212 -55.7085 77.5679 -97.1738 52.5783 GPRESSAVG: 454600 15.495 341.783 333.526 158.017 -21.9358 -60.8822 76.2802 -90.8572 37.2792 ENERGY: 454600 2747.9889 12031.4795 6231.1676 239.5742 -122433.2994 1874.9727 728.0493 0.0000 30974.9755 -67605.0916 301.6297 -67388.2103 -67394.2193 299.8910 -107.8291 -84.2255 458230.1915 9.6957 10.2795 PRESSURE: 454650 96.0447 -208.175 -116.114 -246.662 215.42 385.15 -74.9794 195.02 -3.25763 GPRESSURE: 454650 192.31 -30.713 -170.536 -196.481 150.61 303.623 -189.595 125.439 80.221 PRESSAVG: 454650 98.9308 182.79 84.5749 101.709 -81.5073 114.202 -50.5283 -21.5994 19.7581 GPRESSAVG: 454650 100.967 188.592 81.3753 106.279 -86.4642 106.122 -48.6715 -30.5376 29.9735 ENERGY: 454650 2768.3314 11971.7127 6268.1514 254.1790 -122335.5988 1891.4760 728.2311 0.0000 30915.5046 -67538.0124 301.0506 -67325.1610 -67313.2411 300.1623 102.7357 141.0469 458381.3178 12.3939 14.8254 TCL: membrane dimensions at step 203700: {16.7734132846 -15.274027302} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10719 11181 14871 14925 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 25804 25921 26512 26593 27235 28159 28861 28984 30702 30945 32819 34621 34717 34789 36642 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5587 5809 9906 10098 10188 10350 10353 10383 10461 10545 10590 10596 10617 10680 10698 10818 10821 14949 14994 15057 15066 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24487 24979 25456 26110 26746 27346 27514 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45274 TCL: Reassign waters to push at step: 203700 PRESSURE: 454700 -665.077 -190.857 -115.788 -11.8064 199.355 -101.457 137.475 -343.793 -207.558 GPRESSURE: 454700 -761.854 -244.391 -220.234 -9.62215 223.655 24.9756 132.599 -263.25 -74.5336 PRESSAVG: 454700 -33.5803 -240.15 -265.506 -153.23 56.9103 249.857 -62.5072 -5.31663 113.751 GPRESSAVG: 454700 -31.8171 -235.353 -273.271 -148.383 50.3902 264.729 -48.8909 -3.25971 118.905 ENERGY: 454700 2797.1626 12116.3759 6278.9589 251.3091 -121935.3452 1515.2918 730.7802 0.0000 30904.3501 -67341.1167 300.9419 -67126.9321 -67121.7160 299.8547 -224.4264 -204.2441 458887.6166 45.6938 45.8259 PRESSURE: 454750 119.027 47.6876 -99.6717 287.286 -460.642 305.214 208.289 190.105 69.5685 GPRESSURE: 454750 119.627 192.834 -102.705 303.111 -368.917 186.676 165.839 202.22 75.6335 PRESSAVG: 454750 -17.6044 -172.699 -170.761 67.5695 97.2818 94.7345 99.4852 -74.4055 -21.2235 GPRESSAVG: 454750 -24.1538 -185.593 -156.996 59.5743 98.0629 100.22 85.681 -73.8891 -15.6098 ENERGY: 454750 2810.6792 11944.2127 6258.4198 246.2523 -122183.6434 1957.0692 736.4292 0.0000 30865.6435 -67364.9376 300.5650 -67155.3463 -67130.5962 300.6575 -90.6823 -57.8856 458651.5290 19.4846 19.4331 TCL: membrane dimensions at step 203800: {16.7440780392 -15.3261569692} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14967 14970 14979 14982 15264 15345 15633 15804 15828 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23452 23473 23800 25804 26512 26593 26977 27235 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 43003 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9906 9939 10098 10188 10350 10353 10383 10461 10545 10590 10596 10617 10680 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19834 20764 21346 22462 24487 24979 25456 26110 26746 27346 27514 28519 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 40090 40264 43858 TCL: Reassign waters to push at step: 203800 PRESSURE: 454800 -115.258 181.615 -94.8869 168.315 121.929 -259.238 162.802 -229.908 -67.8861 GPRESSURE: 454800 -30.9416 129.059 -54.8076 231.713 108.428 -125.587 167.802 -139.362 -69.8617 PRESSAVG: 454800 111.347 15.2209 -169.879 147.219 6.326 -1.17713 112.783 -40.7479 46.669 GPRESSAVG: 454800 118.074 23.3796 -176.672 148.533 6.261 -3.36356 116.984 -48.0086 43.3384 ENERGY: 454800 2790.8898 12018.5829 6246.2137 233.3705 -121917.5211 1791.8302 711.1994 0.0000 30736.7552 -67388.6794 299.3099 -67169.6099 -67180.3676 300.3256 -20.4053 2.5415 458880.3335 54.7808 55.8910 PRESSURE: 454850 -73.5613 512.482 -364.934 246.458 -628.231 -110.074 -302.644 -132.44 425.919 GPRESSURE: 454850 -80.6778 632.035 -297.445 349.343 -454.285 -140.709 -279.729 1.35196 352.624 PRESSAVG: 454850 -120.301 276.312 44.6601 141.439 -21.5597 -222.071 236.521 -215.309 76.6181 GPRESSAVG: 454850 -116.896 272.857 44.528 147.18 -15.7308 -219.133 239.152 -202.848 71.0075 ENERGY: 454850 2808.5303 12069.4555 6310.5572 247.3222 -122279.3046 1902.4177 708.7671 0.0000 30839.9151 -67392.3395 300.3145 -67173.5315 -67184.3877 300.0720 -91.9579 -60.7796 458569.6498 -21.7476 -20.5399 TCL: membrane dimensions at step 203900: {16.745655778 -15.3585866151} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9927 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15240 15264 15345 15633 15804 15828 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 23452 23473 23800 25804 26512 26593 26974 27235 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4582 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 9855 9906 10098 10188 10350 10383 10461 10545 10596 10617 10698 10818 10821 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19819 19834 20764 21346 22462 24487 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 43858 45094 45439 TCL: Reassign waters to push at step: 203900 PRESSURE: 454900 -79.8058 234.493 256.515 193.139 48.9755 119.299 46.1179 157.011 -140.758 GPRESSURE: 454900 -57.3778 134.94 135.287 135.614 -98.3085 75.6656 57.5556 -33.6683 16.0943 PRESSAVG: 454900 82.2569 304.454 244.766 80.3504 -16.3036 -92.6878 110.957 -64.7744 72.1606 GPRESSAVG: 454900 68.4549 310.312 240.823 83.9418 -11.7582 -85.905 105.319 -80.6239 76.924 ENERGY: 454900 2772.6292 11970.4287 6310.8316 235.4628 -121959.9670 1567.7536 726.3637 0.0000 30949.4154 -67427.0820 301.3808 -67212.6480 -67207.2843 300.5210 -57.1960 -46.5307 458725.8334 46.0380 44.5402 PRESSURE: 454950 -551.43 -101.395 203.778 195.592 117.575 332.227 85.0529 163.056 115.845 GPRESSURE: 454950 -489.037 -130.939 113.313 263.141 103.976 325.834 231.124 130.147 114.122 PRESSAVG: 454950 -149.487 0.625415 234.298 150.003 78.8999 94.9589 80.0266 -3.22616 -123.546 GPRESSAVG: 454950 -148.671 -4.93102 238.476 145.628 70.6339 95.0427 87.3574 -2.14138 -119.492 ENERGY: 454950 2739.3431 12198.6481 6266.9264 271.9095 -122257.4597 1776.1485 736.5596 0.0000 30896.4539 -67371.4705 300.8650 -67156.9892 -67152.0801 300.3649 -106.0034 -90.3131 457926.6100 -64.7110 -65.8432 TCL: membrane dimensions at step 204000: {16.7720547115 -15.3095467804} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14979 14982 15240 15264 15345 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21280 21766 23452 23473 23800 25804 25921 26512 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 9855 9906 10098 10188 10350 10383 10461 10545 10596 10617 10698 10821 14949 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19834 20764 21346 22462 24487 24979 25456 26110 26746 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45439 TCL: Reassign waters to push at step: 204000 PRESSURE: 455000 339.579 -188.26 313.745 343.004 -323.68 454.948 -257.682 85.6198 291.278 GPRESSURE: 455000 282.671 -125.119 376.387 497.55 -250.511 344.531 -248.843 147.245 428.061 PRESSAVG: 455000 2.12328 -74.4453 257.4 355.122 -51.2447 226.473 -65.1633 13.9978 43.1911 GPRESSAVG: 455000 3.1309 -71.6139 257.649 350.607 -41.5703 227.408 -64.4425 17.1681 38.1036 TIMING: 455000 CPU: 5736.91, 0.0283599/step Wall: 5736.91, 0.0283599/step, 0.370254 hours remaining, 88050 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 455000 2733.2133 12113.4737 6248.0836 272.0374 -122085.4772 1813.7143 732.2404 0.0000 30787.2841 -67385.4305 299.8020 -67169.1131 -67170.5158 300.8520 102.3925 153.4069 458108.6408 -1.9768 -0.1119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 455000 WRITING COORDINATES TO DCD FILE AT STEP 455000 WRITING COORDINATES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 455050 115.175 254.796 99.2707 636.606 68.197 104.519 -358.83 99.4353 -291.699 GPRESSURE: 455050 153.597 101.338 133.847 667.823 -8.56337 152.129 -327.872 78.0482 -239.803 PRESSAVG: 455050 109.044 -124.556 379.072 368.83 -19.8438 63.7461 -250.685 -190.671 -49.6181 GPRESSAVG: 455050 109.806 -128.685 367.963 370.679 -27.9997 53.4245 -252.831 -186.138 -45.3319 ENERGY: 455050 2778.6744 12015.7648 6278.9690 260.6346 -122376.6033 2023.3360 712.6012 0.0000 30880.2407 -67426.3826 300.7072 -67208.2178 -67213.0923 300.9473 -36.1092 -31.5895 457304.2729 13.1940 12.1582 TCL: membrane dimensions at step 204100: {16.7869726991 -15.2758630444} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19636 19711 19822 19981 20485 20539 20545 20818 21124 21280 23452 23473 23800 25804 26512 27235 28159 28861 28984 30702 30945 32819 34621 34717 40486 40735 40900 43003 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4582 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 5809 9855 9906 10098 10188 10350 10383 10461 10545 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19147 19195 19333 19411 19558 19627 19678 19744 19834 20764 21346 22462 24979 25393 26110 26746 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45274 45439 46897 TCL: Reassign waters to push at step: 204100 PRESSURE: 455100 443.828 67.2966 -32.8606 -81.191 -5.02923 -0.273767 -172.622 236.727 220.124 GPRESSURE: 455100 455.585 -35.8257 -120.076 0.60867 28.299 -136.352 -199.812 309.495 306.745 PRESSAVG: 455100 -44.3091 -28.9616 -22.4367 70.0108 -1.86335 22.5052 -297.771 139.32 -94.71 GPRESSAVG: 455100 -40.527 -21.7968 -10.9152 62.2823 0.552747 28.8655 -286.551 144.279 -97.7391 ENERGY: 455100 2777.7693 12013.4473 6280.9573 228.9253 -121999.2701 1767.0156 718.5542 0.0000 30714.5040 -67498.0971 299.0932 -67280.2953 -67284.8245 300.1214 219.6409 263.5429 457520.8048 -46.9608 -45.9044 PRESSURE: 455150 79.8455 224.844 302.545 -137.975 71.5383 -44.0268 556.966 197.086 -88.863 GPRESSURE: 455150 73.5707 190.626 227.434 -157.175 176.833 -102.599 610.731 47.5419 -113.663 PRESSAVG: 455150 -27.2073 141.649 -55.117 -106.301 -91.5858 -58.9175 25.189 224.379 74.4394 GPRESSAVG: 455150 -25.8454 142.631 -59.7899 -113.765 -87.6911 -62.974 10.8114 222.512 77.7165 ENERGY: 455150 2804.3996 12036.1525 6307.0915 262.0855 -122203.1139 1846.8259 743.3349 0.0000 30770.1094 -67433.1146 299.6347 -67217.2272 -67214.7007 300.1079 20.8403 45.5800 458225.3932 -14.7846 -11.9400 TCL: membrane dimensions at step 204200: {16.7506741677 -15.2641393535} TCL: Waters to push Up: 4453 4456 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21280 21766 23452 23473 23800 25804 26512 26593 26974 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5587 5662 5809 9855 9906 10098 10188 10350 10353 10383 10461 10545 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15513 15522 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24979 25456 26110 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45439 TCL: Reassign waters to push at step: 204200 PRESSURE: 455200 558.962 -36.8434 -262.409 -151.209 -158.412 -99.0474 184.509 -123.482 -497.082 GPRESSURE: 455200 636.414 38.5919 -262.859 -131.075 -74.124 -83.2398 245.734 -66.8738 -546.689 PRESSAVG: 455200 110.455 190.098 -7.42221 -50.173 -22.2367 -88.3852 296.852 15.8395 21.2816 GPRESSAVG: 455200 115.101 185.92 0.621924 -49.2116 -17.1304 -84.8098 305.557 11.1847 16.6197 ENERGY: 455200 2716.2272 12224.5153 6300.0457 248.4349 -122087.5982 1719.9147 717.1336 0.0000 30809.6693 -67351.6575 300.0199 -67130.6835 -67146.2050 301.0297 -32.1772 5.2003 458532.7997 36.4999 38.1968 PRESSURE: 455250 -611.54 -50.5276 -33.3224 -104.271 -1050.2 112.982 -131.644 49.2112 -405.541 GPRESSURE: 455250 -597.637 -138.616 26.0931 -51.0793 -984.263 233.141 -191.154 36.93 -422.539 PRESSAVG: 455250 -16.8275 93.1043 -141.673 -9.48786 -12.5082 56.6707 98.7978 -22.6807 -22.4221 GPRESSAVG: 455250 -10.7132 93.2082 -138.907 -10.768 -11.4749 52.3565 107.482 -27.4125 -27.6154 ENERGY: 455250 2898.3506 12055.3612 6282.7644 242.7500 -121768.7938 1422.4803 720.3460 0.0000 30842.7064 -67304.0350 300.3417 -67086.3534 -67089.5369 300.1079 -689.0952 -668.1465 459968.0157 -17.2526 -16.6011 TCL: membrane dimensions at step 204300: {16.7375021091 -15.275346133} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23473 23800 25804 25921 26512 26593 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 41395 43003 44644 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5587 5662 5809 9855 9906 10098 10188 10350 10461 10545 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15876 16068 16077 19030 19060 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24229 24979 26110 26746 27346 27514 28618 30876 30882 30897 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39946 40090 40264 43858 45274 45439 TCL: Reassign waters to push at step: 204300 PRESSURE: 455300 17.2905 359.58 645.483 286.979 -37.099 159.146 25.2467 100.4 -3.9826 GPRESSURE: 455300 81.5418 307.045 506.741 265.997 -79.4079 203.9 108.633 153.886 22.7796 PRESSAVG: 455300 -15.9182 21.3963 317.056 -46.3939 11.9639 56.1918 -95.7113 -26.3938 59.4637 GPRESSAVG: 455300 -29.3766 20.7248 320.966 -53.8474 16.4361 60.1336 -98.4619 -18.7098 65.3713 ENERGY: 455300 2795.0913 12172.2390 6300.2391 236.7959 -122102.5291 1758.3393 724.8585 0.0000 30937.0456 -67177.9203 301.2603 -66955.8947 -66971.2715 301.3683 -7.9304 8.3045 459039.6476 18.5032 17.4769 PRESSURE: 455350 106.594 351.1 -34.3157 330.226 380.829 -404.003 -451.721 -305.489 -43.3143 GPRESSURE: 455350 210.271 452.456 -83.5367 290.877 311.242 -431.449 -336.309 -196.527 -38.938 PRESSAVG: 455350 45.9783 225.656 543.032 149.061 -44.6826 -22.1556 -45.2787 4.96119 72.7501 GPRESSAVG: 455350 50.7629 221.784 537.125 157.728 -48.1872 -22.9629 -45.0729 4.41686 69.8195 ENERGY: 455350 2835.8838 12133.5864 6303.1551 269.4048 -122596.7297 2087.0490 736.6443 0.0000 31006.0663 -67224.9400 301.9324 -67004.3711 -67011.8836 301.7927 148.0361 160.8583 458320.6287 24.6819 24.1318 LDB: TIME 5757.24 LOAD: AVG 2.60275 MAX 2.7654 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691086 LDB: TIME 5757.24 LOAD: AVG 2.60275 MAX 2.65375 PROXIES: TOTAL 458 MAXPE 9 MAXPATCH 9 Refine 0.691086 TCL: membrane dimensions at step 204400: {16.7265601539 -15.2616120763} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 20818 21124 21280 21766 23473 23800 25804 25921 26512 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 43003 44644 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9855 9906 10098 10188 10350 10461 10509 10545 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19030 19060 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24229 24979 26110 26746 27346 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39946 40090 40264 43858 45439 46897 TCL: Reassign waters to push at step: 204400 PRESSURE: 455400 353.206 45.2004 -52.6787 220.42 -21.8449 -68.2256 56.0214 -18.1496 -59.8724 GPRESSURE: 455400 399.722 59.8361 -117.723 211.247 30.921 57.3375 92.1053 -84.3261 -49.5013 PRESSAVG: 455400 -12.6031 87.5393 67.8549 171.411 -5.22864 -208.784 -85.0965 -66.0606 -64.4749 GPRESSAVG: 455400 -8.10906 85.1378 73.2691 170.593 -3.89845 -202.637 -93.7224 -66.6808 -64.7886 ENERGY: 455400 2730.7687 12041.8703 6325.0804 269.3203 -122457.0113 1994.6939 719.5941 0.0000 30968.8017 -67406.8819 301.5696 -67186.3492 -67191.2774 301.6630 90.4963 127.0472 459010.0866 -27.4355 -25.5987 PRESSURE: 455450 51.2196 -116.051 -529.196 -193.705 108.737 60.3532 130.942 39.5892 -344.193 GPRESSURE: 455450 84.4223 -145.595 -571.647 -105.164 161.287 -39.9043 166.709 91.1731 -338.085 PRESSAVG: 455450 53.2657 -131.683 -159.096 -28.0362 67.5165 56.2938 290.252 30.2002 -10.0461 GPRESSAVG: 455450 49.4419 -122.907 -161.549 -38.7638 67.8618 52.6116 283.253 27.0845 -11.1749 ENERGY: 455450 2821.7981 12146.2417 6294.6202 260.4464 -122415.2611 1815.9498 742.1038 0.0000 30954.2585 -67379.8426 301.4279 -67154.9942 -67178.2969 301.5309 -61.4123 -30.7921 458976.1461 36.9121 35.3763 TCL: membrane dimensions at step 204500: {16.7257339523 -15.2804983823} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21280 21766 23473 23800 25804 25921 26512 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 5809 9855 9906 9939 10098 10188 10350 10383 10461 10545 10596 10617 10698 10821 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19030 19060 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24229 24979 26110 26746 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43858 45274 45439 TCL: Reassign waters to push at step: 204500 PRESSURE: 455500 -121.64 94.5867 -428.08 -232.206 -9.45272 104.837 61.3018 -14.4925 626.796 GPRESSURE: 455500 -162.755 157.054 -418.477 -204.561 26.2307 48.7642 184.881 45.5185 646.469 PRESSAVG: 455500 -25.8807 124.556 -277.404 -118.621 -11.434 97.3278 330.775 24.6838 -88.8161 GPRESSAVG: 455500 -23.3655 134.238 -279.131 -118.746 -17.9859 86.9759 332.838 33.323 -89.9421 TIMING: 455500 CPU: 5751.17, 0.0285356/step Wall: 5751.17, 0.0285356/step, 0.368585 hours remaining, 87930 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 455500 2809.2580 12013.0613 6354.4379 265.3235 -122112.4400 1685.4580 731.5234 0.0000 30814.9236 -67438.4543 300.0711 -67220.2579 -67216.4237 300.6215 165.2344 169.9816 458749.2153 -42.0436 -43.7645 PRESSURE: 455550 155.575 -91.1386 -137.65 -155.809 -444.639 -4.87618 -190.294 112.962 -346.202 GPRESSURE: 455550 105.181 -120.226 -181.806 -169.9 -420.882 -20.4276 -213.815 64.1863 -266.772 PRESSAVG: 455550 15.4781 150.894 -21.5401 -49.8659 97.9087 53.94 169.233 72.8398 52.3359 GPRESSAVG: 455550 10.9195 147.751 -34.286 -59.565 97.2027 68.8679 178.7 71.5878 55.4037 ENERGY: 455550 2821.7314 12077.1767 6328.8402 274.3096 -122401.1145 1859.6145 747.7724 0.0000 30975.7314 -67315.9383 301.6370 -67098.7912 -67093.8697 300.6867 -211.7556 -194.1578 458203.4716 55.2409 54.5086 TCL: membrane dimensions at step 204600: {16.7439604229 -15.2615215889} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9927 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14967 14970 14979 14982 15264 15345 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23473 23800 25804 26512 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 40486 40735 40900 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9855 9894 9906 9939 10098 10188 10350 10461 10545 10590 10596 10617 10698 10821 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 16068 16077 19000 19030 19060 19147 19333 19411 19558 19627 19678 19744 19834 20764 21346 22462 24979 25393 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43858 45274 45319 45439 46897 TCL: Reassign waters to push at step: 204600 PRESSURE: 455600 -217.731 66.2045 -200.177 196.865 -578.102 33.0593 -508.63 133.276 633.463 GPRESSURE: 455600 -128.555 58.9421 -222.41 100.618 -559.993 106.112 -569.895 191.155 631.332 PRESSAVG: 455600 -5.6819 119.356 7.62265 147.518 -4.52565 -158.303 -158.792 -105.18 -2.22107 GPRESSAVG: 455600 -1.53773 117.823 15.7469 154.828 -10.5859 -157.064 -158.29 -105.622 -7.60883 ENERGY: 455600 2752.2631 12002.2475 6319.6193 250.1132 -122000.3653 1769.4682 695.7076 0.0000 30828.2266 -67382.7199 300.2007 -67167.2222 -67159.6408 300.8504 -54.1231 -19.0718 458962.7461 -4.1429 -6.5775 PRESSURE: 455650 -214.671 -63.8232 271.631 -6.65907 439.048 128.99 -60.9395 -8.80835 447.935 GPRESSURE: 455650 -200.478 -80.7272 186.861 74.17 360.26 211.764 -61.1508 -79.1222 506.281 PRESSAVG: 455650 51.9518 -41.4638 230.442 72.3837 -21.8391 -119.631 -169.235 -159.213 -38.557 GPRESSAVG: 455650 44.8927 -44.2205 237.562 66.2722 -26.4757 -127.731 -176.396 -165.502 -31.3014 ENERGY: 455650 2712.5992 12137.2521 6310.4963 239.8275 -122365.4573 2056.1951 707.7197 0.0000 30804.0245 -67397.3428 299.9650 -67181.9629 -67177.7084 300.8068 224.1041 222.0208 457638.2085 -2.8148 -4.2948 TCL: membrane dimensions at step 204700: {16.71038963 -15.1939151879} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14967 14970 14979 14982 15264 15345 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21280 21766 23452 23473 23800 25804 26512 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 41395 43003 44644 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 5809 9855 9906 10098 10188 10350 10461 10545 10590 10596 10614 10617 10698 10821 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 15825 16068 16077 19030 19060 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43858 46897 TCL: Reassign waters to push at step: 204700 PRESSURE: 455700 46.1397 37.3466 38.3556 -88.5522 260.231 265.992 -101.038 83.4612 608.372 GPRESSURE: 455700 65.5245 52.7408 61.9292 -109.667 258.222 303.147 -36.3643 188.628 574.587 PRESSAVG: 455700 40.7364 -49.4683 220.326 -81.9671 -37.6989 143.858 20.9721 -1.13839 47.5982 GPRESSAVG: 455700 51.6129 -43.8274 219.058 -78.6696 -36.6425 150.297 23.4229 2.1047 35.2714 ENERGY: 455700 2802.5039 12024.0249 6308.3538 266.1981 -122174.8409 1810.4182 744.6455 0.0000 30894.3843 -67324.3121 300.8449 -67107.2295 -67111.6139 300.0217 304.9144 299.4446 457427.1075 16.8786 16.7473 PRESSURE: 455750 -242.954 -169.337 -185.788 -325.923 -34.3445 -178.068 -36.6421 -265.517 -728.178 GPRESSURE: 455750 -198.932 -144.299 -222.537 -320.807 -30.1458 -226.946 -22.9402 -376.55 -699.308 PRESSAVG: 455750 15.2572 61.501 49.396 -101.653 7.01603 27.4694 38.3057 -149.206 6.07008 GPRESSAVG: 455750 7.76975 54.0564 46.4649 -92.1715 7.89358 27.7792 45.2722 -142.305 16.242 ENERGY: 455750 2781.4001 12050.4781 6291.8471 259.1310 -121963.8454 1537.6437 741.2599 0.0000 30979.1786 -67322.9069 301.6706 -67106.1311 -67111.6693 300.3221 -335.1589 -309.4619 457310.4500 9.4478 10.6351 TCL: membrane dimensions at step 204800: {16.7929247677 -15.283648511} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14967 14970 14979 14982 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 20818 21124 21280 21766 23473 23800 25804 25921 26512 26593 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 41395 43003 44644 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10614 10617 10698 10821 14949 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24229 24979 25456 26110 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39946 40090 40264 43858 45274 46897 TCL: Reassign waters to push at step: 204800 PRESSURE: 455800 -68.9197 101.63 -153.919 102.539 -37.4678 29.5097 305.065 195.737 -296.661 GPRESSURE: 455800 35.0854 46.7613 -224.465 50.6705 -46.8545 -36.7648 227.207 179.959 -273.749 PRESSAVG: 455800 -34.3897 -3.98524 -74.5316 -83.1013 -30.4085 -102.186 281.426 -23.201 15.3846 GPRESSAVG: 455800 -30.9174 -2.06237 -71.4499 -96.4889 -32.5037 -108.472 280.37 -30.5586 10.4436 ENERGY: 455800 2804.2998 11943.4047 6259.1413 251.6338 -121963.9648 1622.9986 719.8065 0.0000 30987.8243 -67374.8556 301.7548 -67161.5601 -67151.7717 301.2552 -134.3495 -95.1727 457832.2237 -16.4712 -17.6592 PRESSURE: 455850 -232.259 -47.6483 -126.634 67.7032 -205.993 72.8868 -56.6372 84.1721 -399.28 GPRESSURE: 455850 -110.412 -48.641 -15.409 62.7197 -282.985 102.385 -47.7133 53.7712 -388.16 PRESSAVG: 455850 78.0393 108.349 -279.326 187.034 -51.1492 -114.475 42.3584 -51.6181 -104.633 GPRESSAVG: 455850 78.2558 114.57 -284.559 186.33 -55.1236 -115.423 55.3792 -55.4654 -104.728 ENERGY: 455850 2774.8456 12016.5431 6321.2898 264.2756 -122060.3946 1593.2906 737.3580 0.0000 30960.8250 -67391.9671 301.4919 -67175.9809 -67175.8335 301.3180 -279.1774 -260.5192 457828.0798 -25.9144 -27.1985 TCL: membrane dimensions at step 204900: {16.7636600302 -15.3598687048} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 4882 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14967 14970 14979 14982 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 20818 21124 21280 21766 23452 23473 23800 25804 25921 26512 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40735 40900 43003 44644 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5587 5662 5809 9906 9939 10098 10188 10350 10461 10545 10590 10596 10614 10617 10698 10821 14949 14994 15057 15066 15249 15288 15357 15387 15471 15522 15825 16026 16068 16077 19000 19030 19060 19195 19333 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 24229 24979 25456 26497 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39946 40090 40264 43858 45439 46897 TCL: Reassign waters to push at step: 204900 PRESSURE: 455900 438.76 67.2719 636.913 157.763 -256.166 211.864 281.048 130.817 -272.25 GPRESSURE: 455900 445.019 128.44 600.678 83.8893 -208.418 176.816 202.856 -4.71179 -280.845 PRESSAVG: 455900 71.6549 -61.6712 20.0691 42.4306 -29.9139 38.9025 -139.153 30.8766 8.78591 GPRESSAVG: 455900 65.025 -68.4886 15.2043 43.0932 -29.4734 38.1939 -147.934 37.3385 5.67466 ENERGY: 455900 2793.4936 12048.4718 6276.4979 230.7140 -122082.3962 1764.3123 732.1569 0.0000 30759.9934 -67476.7564 299.5362 -67264.3124 -67250.8134 300.3249 -29.8853 -14.7480 457681.4191 16.8423 13.7421 PRESSURE: 455950 -366.753 -619.809 342.144 -340.09 93.0679 310.04 183.877 136.17 -79.1146 GPRESSURE: 455950 -255.757 -553.744 223.769 -220.538 47.7939 382.624 184.468 137.165 -99.8918 PRESSAVG: 455950 -48.9628 -171.504 321.047 -2.02115 2.34117 266.248 6.32814 105.79 -19.624 GPRESSAVG: 455950 -47.2901 -168.183 330.133 3.71715 -6.48818 264.551 0.103314 92.2133 -16.2641 ENERGY: 455950 2795.0251 12059.4221 6344.5953 233.2957 -122261.9522 1754.0597 728.4198 0.0000 31005.3533 -67341.7812 301.9255 -67124.3112 -67129.6761 300.9380 -117.6000 -102.6182 457305.4434 -22.0819 -23.3474 TCL: membrane dimensions at step 205000: {16.7844617608 -15.3698718204} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5020 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14967 14970 14979 14982 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21280 21766 23473 23800 25804 25921 26512 27235 27940 28159 28861 28984 30702 30867 30945 32819 34621 34717 36642 40486 40735 40900 43003 44644 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5587 5662 9855 9906 9939 10098 10188 10350 10383 10461 10545 10590 10596 10614 10617 10698 10818 10821 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 15825 16068 16077 19030 19060 19195 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24229 24979 26497 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 40090 40264 43858 46897 TCL: Reassign waters to push at step: 205000 PRESSURE: 456000 279.769 -227.731 -24.4266 2.89685 -203.11 286.699 13.134 199.37 151.089 GPRESSURE: 456000 321.455 -253.339 -63.698 -16.4928 -142.924 103.146 27.7875 74.3935 140.381 PRESSAVG: 456000 -59.4447 -195.973 0.184137 60.9471 -92.3639 38.2922 4.58836 -91.0327 26.6623 GPRESSAVG: 456000 -54.3782 -195.722 -3.55157 57.6383 -92.9034 40.5252 4.22404 -64.3577 25.6597 TIMING: 456000 CPU: 5765.17, 0.0280014/step Wall: 5765.17, 0.0280014/step, 0.357796 hours remaining, 88033 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 456000 2760.9099 12065.1351 6314.4019 237.8806 -121956.2178 1627.4768 719.8327 0.0000 30754.1105 -67476.4703 299.4789 -67258.8826 -67261.9207 300.3655 75.9162 106.3040 457580.9518 -41.7154 -40.5406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 456000 WRITING COORDINATES TO DCD FILE AT STEP 456000 WRITING COORDINATES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 456050 -284.519 -23.701 -24.9476 131.292 -219.755 -90.8484 16.2598 -262.673 108.304 GPRESSURE: 456050 -299.897 38.6654 64.0861 216.927 -122.592 -40.8573 -19.2233 -436.682 97.5547 PRESSAVG: 456050 -32.91 -38.1445 43.3376 107.536 15.8512 115.389 44.668 -5.11426 -58.8966 GPRESSAVG: 456050 -35.2435 -41.2974 47.9818 111.131 21.8569 101.555 50.0111 -9.89453 -54.7851 ENERGY: 456050 2800.9437 12031.3494 6271.9526 230.7385 -122212.1181 1768.6600 720.1881 0.0000 31060.9617 -67327.3241 302.4670 -67112.0669 -67107.5876 300.6884 -131.9903 -108.3111 457456.0100 -25.3185 -22.7239 TCL: membrane dimensions at step 205100: {16.7765846939 -15.345854023} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 20818 21124 21280 21766 23473 23800 25804 25921 26512 26593 26974 26977 27235 27940 28159 28861 28984 30702 30945 32819 34621 34717 40486 40735 40900 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9855 9906 9939 10098 10188 10350 10461 10545 10596 10614 10617 10698 10821 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 16026 16068 16077 19030 19060 19195 19333 19357 19411 19558 19627 19744 20764 21346 22315 22462 24979 26497 26746 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 37558 37852 38086 38497 38677 39643 39946 40090 40264 43627 43858 45274 TCL: Reassign waters to push at step: 205100 PRESSURE: 456100 611.652 -301.64 -136.415 57.0396 132.721 -75.6088 161.624 119.124 -76.5041 GPRESSURE: 456100 575.659 -335.459 -210.525 56.1718 265.729 -51.9556 -56.2699 156.146 -107.271 PRESSAVG: 456100 -32.1837 -194.428 27.7111 16.0847 28.5083 174.278 186.892 129.952 -35.2759 GPRESSAVG: 456100 -29.2619 -187.98 26.2356 18.2262 24.5367 174.44 161.047 125.932 -32.8643 ENERGY: 456100 2772.1728 12082.9595 6297.0758 259.3219 -121897.4315 1611.0823 715.6104 0.0000 30855.9598 -67303.2488 300.4707 -67086.9873 -67086.7839 300.9730 222.6230 244.7057 457679.6523 -12.9837 -12.5299 PRESSURE: 456150 -107.675 -167.024 214.438 279.813 -485.214 -204.595 205.247 343.86 -591.072 GPRESSURE: 456150 -95.3687 -227.381 403.24 337.163 -387.314 -361.855 229.044 192.245 -616.27 PRESSAVG: 456150 20.517 -287.241 -38.8368 147.382 51.6867 -251.058 162.078 182.107 4.26745 GPRESSAVG: 456150 20.158 -294.355 -41.1309 134.316 58.9753 -257.402 172.112 183.693 1.30691 ENERGY: 456150 2722.8647 12136.0165 6295.0987 244.3943 -122039.9261 1734.5883 726.2416 0.0000 30909.7576 -67270.9644 300.9946 -67054.6219 -67055.8162 301.4588 -394.6538 -366.3177 458432.8808 25.4904 26.8134 TCL: membrane dimensions at step 205200: {16.7413880925 -15.3450719876} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14967 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20545 20818 21124 21280 21766 22450 23473 23800 25804 25921 26512 26593 26974 26977 27940 28159 28984 30702 30945 32819 34621 34717 40486 40735 40900 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5809 9855 9906 9939 10098 10188 10350 10461 10545 10596 10614 10617 10698 10821 14949 14994 15057 15066 15249 15288 15357 15387 15471 15522 16026 16068 16077 19030 19060 19195 19333 19357 19411 19558 19627 19834 20764 21346 22462 24229 24979 26110 26497 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 40090 40264 43627 43858 46897 TCL: Reassign waters to push at step: 205200 PRESSURE: 456200 -492.143 -43.7021 300.659 -64.2451 -442.956 -178.182 -29.3577 65.1994 -443.779 GPRESSURE: 456200 -418.665 -122.854 281.347 105.973 -410.886 -99.1052 -144.74 -70.0358 -448.874 PRESSAVG: 456200 66.1179 -122.177 199.01 97.8922 -15.4046 -353.926 -49.2855 51.4441 82.0641 GPRESSAVG: 456200 68.7617 -119.871 205.402 100.322 -16.1541 -344.373 -45.4723 50.1373 85.8528 ENERGY: 456200 2854.4592 11947.6768 6274.1694 234.6990 -121965.2925 1654.3123 733.5252 0.0000 31017.0219 -67249.4286 302.0391 -67032.9087 -67033.7023 301.5884 -459.6260 -426.1420 458525.5818 44.2591 46.1535 PRESSURE: 456250 385.055 156.754 -6.37059 -174.052 41.4458 74.4581 -97.6019 142.497 571.935 GPRESSURE: 456250 324.233 -40.7901 -126.208 -202.585 121.825 189.143 -114.566 237.817 632.024 PRESSAVG: 456250 -55.7347 -222.435 249.661 -434.007 -90.9823 70.7024 -25.4801 207.983 -3.21917 GPRESSAVG: 456250 -66.0666 -223.774 242.289 -432.165 -86.7152 69.3673 -32.3116 210.372 2.51877 ENERGY: 456250 2745.6938 12129.1179 6247.8028 249.4345 -121906.9846 1683.9514 723.9825 0.0000 30890.0086 -67236.9931 300.8023 -67018.6344 -67026.5422 301.5139 332.8120 359.3606 457217.3059 -49.9787 -50.0877 TCL: membrane dimensions at step 205300: {16.6993404341 -15.3791812036} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15162 15240 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20545 20818 21124 21766 22450 23452 23473 23800 25804 25921 26512 26974 26977 27235 27940 28159 28984 30702 30945 32819 34621 34717 40486 40900 41395 43003 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9855 9906 10098 10188 10350 10383 10461 10545 10590 10596 10614 10617 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 15825 16026 16068 16077 19030 19060 19195 19333 19357 19411 19627 19678 19744 19834 20764 21346 22462 24979 25393 26110 26497 26746 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38545 38677 39070 39643 39829 40090 40264 43627 43858 TCL: Reassign waters to push at step: 205300 PRESSURE: 456300 -689.274 37.3982 -438.751 -214.71 17.6888 151.816 -300.655 -9.42165 360.47 GPRESSURE: 456300 -527.89 118.721 -266.828 -175.714 126.304 137.707 -203.939 14.5312 164.561 PRESSAVG: 456300 -26.5877 54.4161 -108.305 -278.743 74.0397 133.3 -53.0406 100.213 -83.9298 GPRESSAVG: 456300 -23.2496 67.4495 -110.82 -291.836 76.5199 145.516 -43.6675 98.7085 -91.0612 ENERGY: 456300 2819.8243 11973.4085 6271.9670 231.5426 -121867.2941 1650.1904 742.2837 0.0000 30825.6359 -67352.4417 300.1754 -67138.3268 -67132.0551 300.9154 -103.7052 -79.0083 457758.7649 -12.1593 -12.5970 PRESSURE: 456350 276.825 -52.3008 -46.5143 -0.064049 -130.703 406.73 315.416 80.5074 -102.876 GPRESSURE: 456350 245.493 -73.864 -104.311 112.562 -33.3975 333.758 312.87 106.306 -75.0587 PRESSAVG: 456350 29.4944 169.36 -167.029 97.9203 7.55916 271.726 88.0697 -10.5054 -19.8615 GPRESSAVG: 456350 34.1604 166.362 -167.467 103.187 12.5034 275.665 85.6732 -16.2039 -23.9613 ENERGY: 456350 2714.8198 12030.3215 6285.6490 237.7818 -121910.3845 1597.8520 734.5328 0.0000 30901.3366 -67408.0911 300.9126 -67194.8366 -67187.3697 301.1495 14.4156 45.6789 457482.2483 5.7307 7.5675 TCL: membrane dimensions at step 205400: {16.6371916741 -15.3691176359} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14970 14979 14982 15162 15240 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20818 21124 21280 21766 22450 23452 23473 23800 25804 26512 26974 26977 28159 28984 30702 30945 32819 34621 34717 40486 40900 41395 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5587 9906 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 15825 16068 16077 19030 19060 19333 19357 19627 19678 19744 19834 20764 21346 22462 24979 25393 26110 26497 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 40090 40264 43627 43858 45319 TCL: Reassign waters to push at step: 205400 PRESSURE: 456400 -200.809 185.385 66.8823 122.332 295.416 206.184 130.786 209.806 135.809 GPRESSURE: 456400 -7.0374 117.891 281.371 220.378 159.561 307.901 131.093 185.818 188.233 PRESSAVG: 456400 30.3553 172.087 144.594 203.31 -1.64761 97.5597 366.852 -38.8386 46.8866 GPRESSAVG: 456400 28.9218 177.652 149.949 203.411 -11.1393 81.9811 369.195 -33.5266 58.446 ENERGY: 456400 2713.0703 11879.2350 6276.9564 267.2270 -121746.8513 1625.6426 740.4822 0.0000 30713.5829 -67530.6549 299.0843 -67314.8854 -67316.9295 299.9129 76.8052 113.5857 457249.1946 25.1981 25.4095 PRESSURE: 456450 152.089 -204.823 182.136 -174.323 -86.8924 -221.988 -85.1459 -1.59123 370.69 GPRESSURE: 456450 166.628 -293.091 355.755 -84.6657 24.3928 -234.845 5.97289 116.735 336.864 PRESSAVG: 456450 -0.769428 -84.8653 94.3932 -89.8839 -13.904 -157.296 57.3798 -2.39292 110.474 GPRESSAVG: 456450 1.52718 -80.8808 92.1739 -99.2084 -11.6009 -148.145 51.5778 -2.98612 107.761 ENERGY: 456450 2729.0871 11970.6024 6299.8463 243.3860 -121938.9544 1659.1030 703.5279 0.0000 30800.5405 -67532.8613 299.9311 -67316.9721 -67323.3528 299.3865 145.2955 175.9614 457451.1424 31.9335 32.5624 TCL: membrane dimensions at step 205500: {16.5897387326 -15.3669203646} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5740 5827 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 21124 21766 23452 23473 23800 25804 25921 26512 26974 26977 27235 28159 28984 30702 30945 32819 34621 34717 40486 40900 41395 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5662 9855 9906 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 15825 15876 16068 16077 19030 19060 19195 19333 19357 19411 19627 19678 19744 19813 19834 20764 21346 22462 24979 26110 26497 26746 27346 27514 28519 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 40090 40264 43858 TCL: Reassign waters to push at step: 205500 PRESSURE: 456500 -149.408 -222.249 280.881 -221.742 -159.504 111.19 -99.5388 162.087 -210.854 GPRESSURE: 456500 -207.258 -342.118 318.556 -169.503 -109.676 -3.10887 -121.335 195.116 -185.31 PRESSAVG: 456500 -5.99427 -179.811 159.107 -153.606 87.6699 -118.619 -242.104 65.1046 -116.108 GPRESSAVG: 456500 -9.70475 -185.751 165.036 -146.589 85.7917 -121.283 -237.331 66.8035 -107.631 TIMING: 456500 CPU: 5779.18, 0.0280098/step Wall: 5779.18, 0.0280098/step, 0.354013 hours remaining, 87900 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 456500 2770.6372 12007.2896 6266.2762 275.8408 -122235.3915 1780.5118 745.9290 0.0000 30887.4981 -67501.4087 300.7778 -67287.0977 -67288.2148 299.4308 -173.2555 -167.4147 457440.4636 -11.4774 -10.5146 PRESSURE: 456550 275.233 -270.483 -6.79069 -224.204 114.242 478.119 -88.8259 179.583 -70.2879 GPRESSURE: 456550 228.817 -135.101 -62.5228 -263.006 177.971 545.589 -153.261 -8.60856 1.86833 PRESSAVG: 456550 25.9374 -220.16 39.8793 -190.505 88.7323 117.263 -197.314 -11.1182 -13.6118 GPRESSAVG: 456550 30.2609 -223.823 37.0133 -190.584 89.1164 120.668 -204.649 -23.4404 -16.7156 ENERGY: 456550 2781.8263 12009.5527 6319.2006 238.2966 -121914.0231 1526.1324 731.8193 0.0000 30814.3377 -67492.8576 300.0654 -67277.0737 -67284.0768 299.6407 106.3956 136.2187 457366.4855 33.6860 34.2206 TCL: membrane dimensions at step 205600: {16.6164284733 -15.3090800881} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 18952 19126 19132 19300 19390 19636 19711 19822 19981 20485 20545 20818 21124 21766 23452 23473 23800 25804 25921 26512 26974 26977 27235 28159 28984 30702 30945 32819 34621 34717 34789 40486 40900 41395 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5587 5662 9855 9906 10098 10188 10350 10383 10461 10545 10596 10617 10698 10821 14931 14949 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19819 19834 20764 21346 22462 24229 24979 26110 26497 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45253 46897 TCL: Reassign waters to push at step: 205600 PRESSURE: 456600 -216.038 34.3362 1.2715 -48.2436 -241.205 106.656 127.64 -159.135 -200.46 GPRESSURE: 456600 -245.822 7.22011 178.399 -144.731 -247.78 268.424 -71.1397 -75.149 -125.864 PRESSAVG: 456600 18.03 -93.3131 -42.0105 -133.23 90.1938 328.792 -47.1704 7.63602 5.72198 GPRESSAVG: 456600 11.394 -93.433 -34.7746 -130.831 96.9173 322.924 -40.8064 23.6778 7.48158 ENERGY: 456600 2776.9725 11975.9010 6273.2872 230.9891 -121759.6294 1430.4628 738.0064 0.0000 30857.1548 -67476.8555 300.4824 -67260.7448 -67270.0389 300.3390 -219.2345 -206.4885 457480.7987 37.9819 38.5976 PRESSURE: 456650 97.4915 -163.462 -214.432 -181.487 -430.436 302.601 237.088 160.69 254.737 GPRESSURE: 456650 172.904 -121.103 -179.707 -203.58 -418.634 232.26 64.8827 103.61 265.502 PRESSAVG: 456650 -34.3323 -30.1218 -91.646 -47.6838 -113.213 206.367 264.55 80.5994 71.9997 GPRESSAVG: 456650 -28.1366 -20.069 -93.4739 -42.1552 -115.047 202.293 264.866 84.7339 66.8731 ENERGY: 456650 2750.6301 11947.3366 6317.5393 255.2946 -122217.3946 1860.8613 727.7172 0.0000 30963.6804 -67394.3350 301.5197 -67177.0054 -67188.9594 300.0400 -26.0691 6.5909 457000.0802 -25.1817 -25.4369 TCL: membrane dimensions at step 205700: {16.5817266317 -15.3139298039} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21766 22084 23452 23473 23800 25804 25921 26512 26593 26974 26977 27235 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 41395 43003 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5323 5587 9855 9906 9939 10098 10188 10350 10383 10461 10545 10590 10596 10617 10698 10821 14931 14949 14994 15057 15066 15249 15288 15357 15387 15471 15522 16068 16077 19030 19060 19147 19333 19357 19411 19558 19627 19744 19813 19834 20764 21346 22462 24979 25393 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38545 38677 39070 39643 39829 39946 40090 40264 43858 45253 45319 46897 TCL: Reassign waters to push at step: 205700 PRESSURE: 456700 -29.9984 36.6172 -191.242 47.0396 99.4316 -83.1857 143.18 -223.452 -30.9471 GPRESSURE: 456700 -90.7727 -18.8718 -277.594 35.1736 180.716 -289.34 129.25 -282.11 -23.8728 PRESSAVG: 456700 0.0146919 -62.7791 -327.694 -76.9493 34.5346 242.172 114.344 118.973 30.4003 GPRESSAVG: 456700 -1.34267 -60.038 -339.599 -77.9484 34.1006 243.504 111.648 112.244 25.4882 ENERGY: 456700 2774.3707 11968.1212 6299.9002 240.3811 -121989.1953 1601.2877 734.3215 0.0000 30854.4774 -67516.3356 300.4563 -67296.7805 -67315.5468 300.9630 12.8287 22.0233 456520.3589 21.6499 19.4154 PRESSURE: 456750 -432.674 69.8021 -106.059 116.534 339.929 -646.294 -126.805 -440.954 -140.978 GPRESSURE: 456750 -440.4 142.774 -190.838 80.1391 272.233 -564.774 -116.354 -141.74 -18.1098 PRESSAVG: 456750 77.8108 -116.779 -23.904 -121.654 -6.20032 -157.067 114.08 -139.201 49.4219 GPRESSAVG: 456750 72.1693 -126.505 -23.0242 -115.188 -10.066 -142.725 113.854 -136.168 57.0482 ENERGY: 456750 2772.2422 12044.4618 6248.1855 262.1042 -122178.9711 1803.2028 732.9668 0.0000 30748.7621 -67567.0456 299.4268 -67352.8345 -67355.3370 299.4687 -77.9076 -62.0923 456686.2901 40.3441 39.7172 TCL: membrane dimensions at step 205800: {16.5901221168 -15.3223132511} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 23452 23473 23800 25804 25921 26512 26974 27235 28159 28984 30702 30945 32819 34621 34717 36642 40486 40900 41395 43003 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9855 9906 9939 10098 10101 10188 10350 10383 10461 10545 10590 10596 10617 10698 10818 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 16068 16077 19030 19060 19147 19333 19357 19411 19627 19744 19834 20764 21346 22462 24979 25393 26110 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43858 46897 TCL: Reassign waters to push at step: 205800 PRESSURE: 456800 103.276 -301.366 168.138 -390.066 150.949 -226.593 -97.8263 85.8349 -173.371 GPRESSURE: 456800 90.9404 -204.434 60.6473 -251.137 268.025 -194.055 -209.286 85.6092 -207.16 PRESSAVG: 456800 -80.3167 33.5787 11.2977 21.8421 60.73 -287.143 -87.3055 33.1441 -3.5838 GPRESSAVG: 456800 -85.0851 38.1622 17.0886 17.0549 63.0673 -292.488 -75.9641 40.4591 -1.69111 ENERGY: 456800 2852.6959 12022.3930 6265.6105 253.7077 -122284.0928 1678.8691 736.2191 0.0000 30872.6717 -67601.9257 300.6335 -67386.1506 -67389.4721 299.9113 26.9512 50.6020 456728.8949 -7.7235 -7.9030 PRESSURE: 456850 257.552 39.9125 328.163 40.0165 223.168 -209.202 -97.4637 -133.26 428.756 GPRESSURE: 456850 297.525 33.2298 239.535 30.9227 176.847 -208.986 -152.26 -146.09 513.226 PRESSAVG: 456850 3.19902 22.8446 59.7977 -68.2401 3.10551 -239.806 -257.473 17.9408 -1.66407 GPRESSAVG: 456850 3.26395 29.8566 60.7523 -65.88 7.1023 -235.932 -249.267 12.0967 -6.55847 ENERGY: 456850 2637.0496 12224.8495 6274.6058 260.6908 -122490.9230 1771.5773 732.2161 0.0000 31079.8677 -67510.0663 302.6511 -67294.2607 -67296.5050 301.1202 303.1588 329.1996 456705.4347 1.5468 1.2693 TCL: membrane dimensions at step 205900: {16.5900720995 -15.3124262197} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 23452 23473 23800 25804 25921 26974 27235 28159 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 41395 43003 44644 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9855 9906 9939 10098 10101 10188 10350 10383 10461 10545 10590 10617 10698 10818 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 16068 16077 19030 19060 19147 19195 19333 19357 19411 19477 19627 19813 19834 20764 21346 22462 24229 24487 24979 26110 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45439 46897 TCL: Reassign waters to push at step: 205900 PRESSURE: 456900 278.504 -71.2171 -82.6488 273.729 160.364 622.119 -283.412 153.139 606.869 GPRESSURE: 456900 280.788 -230.375 -164.927 313.949 179.922 611.46 -277.612 111.447 669.971 PRESSAVG: 456900 -50.6013 -90.9118 208.495 159.935 41.3231 107.391 -148.795 -31.4397 -45.8715 GPRESSAVG: 456900 -46.3234 -94.9418 203.873 156.979 34.9509 115.247 -162.048 -40.4886 -38.1848 ENERGY: 456900 2832.9510 12188.9678 6228.6939 256.4162 -122502.2808 1829.3248 725.0353 0.0000 30837.5877 -67603.3040 300.2918 -67386.1943 -67389.2405 300.7209 348.5790 376.8939 455840.0080 -18.3832 -16.5191 PRESSURE: 456950 -411.479 -233.25 -298.031 -80.7292 -163.482 492.876 17.5751 30.8965 163.531 GPRESSURE: 456950 -392.267 -168.063 -270.564 125.35 -165.639 476.118 -110.552 11.0431 227.507 PRESSAVG: 456950 25.0364 47.9507 -111.499 291.491 -93.414 382.301 -94.3677 -137.885 101.337 GPRESSAVG: 456950 24.2084 56.6327 -111.715 290.095 -87.8611 379.449 -97.0934 -123.241 100.763 ENERGY: 456950 2761.2926 11988.2209 6261.4753 235.2945 -122321.6899 1553.0095 741.8950 0.0000 30968.1353 -67812.3667 301.5631 -67597.7195 -67591.0024 299.9125 -137.1434 -110.1331 455856.3724 10.9864 12.3701 TCL: membrane dimensions at step 206000: {16.6192504359 -15.3343247653} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10245 10332 10413 10479 10575 10719 11181 14871 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 23473 23800 25804 26512 27235 28159 28861 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 41395 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9855 9906 9939 10098 10188 10350 10461 10509 10545 10590 10596 10614 10617 10698 10818 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 16068 16077 19030 19060 19195 19333 19357 19411 19477 19558 19627 19678 19744 19834 20764 21346 22462 24229 24979 26110 26746 27346 27514 28519 28618 30876 30882 34726 34732 36588 36657 36850 37558 37852 38086 38497 38677 39070 39643 39829 39946 40090 40264 43858 45319 46897 TCL: Reassign waters to push at step: 206000 PRESSURE: 457000 -410.43 30.3068 -476.5 163.212 -569.61 264.592 -258.381 248.44 112.591 GPRESSURE: 457000 -425.15 33.5515 -496.068 20.3407 -363.316 71.5889 -159.67 239.776 -9.6405 PRESSAVG: 457000 31.1708 -22.4736 -453.118 96.8836 67.7139 161.372 -124.97 -51.8613 66.9529 GPRESSAVG: 457000 36.8562 -32.6418 -452.113 93.8471 67.2194 150.347 -129.582 -61.6713 59.5959 TIMING: 457000 CPU: 5793.25, 0.0281387/step Wall: 5793.25, 0.0281387/step, 0.351734 hours remaining, 88031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 457000 2793.8437 11988.1213 6257.2103 249.7056 -122426.7708 1821.8473 722.5769 0.0000 30803.3991 -67790.0665 299.9589 -67577.5573 -67568.0918 300.4672 -289.1499 -266.0355 456408.5527 55.2792 54.5572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 457000 WRITING COORDINATES TO DCD FILE AT STEP 457000 WRITING COORDINATES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 457050 461.048 67.5602 236.749 -45.4164 -185.928 -347.871 46.6305 -114.226 -267.068 GPRESSURE: 457050 502.652 197.847 328.718 -75.6093 -197.477 -376.325 26.0876 -123.071 -183.85 PRESSAVG: 457050 53.3112 70.7677 -5.5961 90.9383 78.3314 -198.207 -74.7404 -81.9834 0.116138 GPRESSAVG: 457050 58.6106 79.0468 -13.0257 86.1228 79.7588 -190.429 -68.5915 -79.7371 3.34319 ENERGY: 457050 2762.1521 12012.1697 6238.0901 257.3133 -122276.7884 1734.4050 744.5238 0.0000 30792.1617 -67735.9727 299.8495 -67519.4750 -67527.5664 299.3425 2.6841 40.4416 456411.8666 43.9196 47.2375 TCL: membrane dimensions at step 206100: {16.6125878453 -15.3225378601} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14967 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 23473 23800 24184 25804 25921 26512 26974 27235 28159 28861 28984 30702 30945 32819 34621 34717 40486 40900 40939 41395 42904 43003 44644 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5587 5662 9855 9906 9939 10098 10188 10350 10455 10461 10509 10545 10590 10596 10617 10698 10818 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 15849 16068 16077 19030 19060 19195 19333 19357 19411 19627 19678 19744 19813 19834 20764 21346 22462 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36850 37558 37852 38086 38497 38677 39643 39946 40090 40264 43858 45319 46897 TCL: Reassign waters to push at step: 206100 PRESSURE: 457100 -61.7604 33.6535 15.9236 -34.3693 -132.005 -227.896 -175.039 -192.801 -301.408 GPRESSURE: 457100 -115.398 56.1065 65.8651 21.2577 -103.52 -123.887 -108.845 -185.549 -304.05 PRESSAVG: 457100 -74.8601 8.48544 149.074 -136.006 30.5644 -195.167 -105.882 -36.0398 7.4459 GPRESSAVG: 457100 -78.7394 -4.28718 160.34 -125.119 22.93 -199.649 -95.1826 -27.5256 15.6864 ENERGY: 457100 2776.2900 11979.0051 6248.9398 250.1536 -122319.2009 1800.1373 732.1622 0.0000 30730.5698 -67801.9432 299.2497 -67586.8392 -67587.7059 299.5563 -165.0579 -174.3226 456836.7912 -12.2833 -13.3743 PRESSURE: 457150 431.708 62.9088 331.115 -124.392 177.638 252.768 369.87 178.039 -182.791 GPRESSURE: 457150 518.368 18.9622 351.254 -169.81 163.395 211.887 324.18 147.215 -133.713 PRESSAVG: 457150 27.3032 -62.4104 161.284 -182.522 -43.5132 117.936 65.5987 69.7098 -123.922 GPRESSAVG: 457150 29.1717 -55.3922 152.984 -191.775 -40.3436 116.877 65.2966 68.6455 -128.701 ENERGY: 457150 2790.7809 11937.7625 6296.9361 264.3022 -122312.5665 1824.7913 730.7174 0.0000 30639.0849 -67828.1912 298.3588 -67609.4753 -67624.2350 299.4903 142.1848 182.6831 456755.2165 -46.7105 -46.6242 TCL: membrane dimensions at step 206200: {16.6037141084 -15.3447794287} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5020 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10671 10719 11181 14871 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21766 23473 23800 25804 25921 26512 26974 27235 28159 28291 28861 28984 30702 30945 32819 34621 34717 40486 40900 40939 41395 43003 44644 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 9855 9906 9939 10098 10188 10350 10461 10509 10545 10590 10596 10614 10617 10698 10818 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 15876 16068 16077 19030 19060 19333 19357 19411 19477 19627 19678 19744 19813 19834 20764 21346 22462 24979 26110 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36850 37558 37852 38086 38497 38677 39070 39643 39694 39946 40090 40264 43207 43858 46897 TCL: Reassign waters to push at step: 206200 PRESSURE: 457200 -9.41799 82.1116 -465.65 28.573 -240.291 150.877 -199.92 211.028 158.835 GPRESSURE: 457200 -37.8656 194.079 -259.734 2.45533 -251.69 169.572 -299.494 274.929 302.855 PRESSAVG: 457200 13.3469 41.3909 -121.318 -121.271 21.9714 182.354 38.1698 175.733 16.1039 GPRESSAVG: 457200 12.0385 37.0527 -123.937 -116.226 20.2582 191.506 30.8513 185.119 16.6359 ENERGY: 457200 2852.1861 11938.0534 6256.0856 247.1200 -122327.2570 1840.1985 748.9316 0.0000 30589.6292 -67855.0524 297.8772 -67642.0991 -67634.2372 298.4875 -30.2913 4.4330 456294.4920 17.1408 16.3109 PRESSURE: 457250 -122.266 -271.596 -156.605 -38.4889 192.018 335.313 -82.1995 117.797 263.173 GPRESSURE: 457250 -146.883 -313.624 -196.568 -37.3352 190.432 293.981 -57.4533 -35.4261 321.251 PRESSAVG: 457250 80.368 69.8462 -199.037 157.905 -41.358 87.0395 -20.6948 -18.7339 -42.7622 GPRESSAVG: 457250 74.0442 58.8659 -190.668 168.443 -42.3809 84.719 -15.2685 -31.2531 -42.6712 ENERGY: 457250 2783.1580 12075.4790 6262.9762 267.7934 -122344.4010 1683.1332 713.2849 0.0000 30704.7451 -67853.8312 298.9982 -67635.4740 -67645.9944 300.0051 110.9749 121.6001 456110.0471 -1.2507 -3.6693 TCL: membrane dimensions at step 206300: {16.6620970975 -15.3577720483} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5086 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21766 23452 23800 25804 25921 26512 26974 27235 28159 28984 30702 30945 32819 34621 34717 40486 40900 40939 41395 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5587 5662 9855 9906 9939 10098 10188 10350 10383 10461 10509 10545 10590 10596 10614 10617 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 15825 16068 16077 19030 19060 19195 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39073 39643 39694 40090 40264 43207 43858 45319 45439 46891 46897 TCL: Reassign waters to push at step: 206300 PRESSURE: 457300 -344.415 124.797 303.245 342.315 -65.697 444.941 -37.5692 98.5239 251.027 GPRESSURE: 457300 -356.113 22.95 258.176 300.974 -4.83522 380.378 14.6713 92.2637 232.61 PRESSAVG: 457300 -46.0489 -96.7348 88.8589 157.109 17.994 212.363 -124.144 -151.781 -32.2462 GPRESSAVG: 457300 -45.2239 -97.6531 73.2839 150.463 23.6696 207.946 -123.278 -150.94 -34.8834 ENERGY: 457300 2825.7557 11993.9279 6327.6762 251.3940 -122137.0288 1648.3020 738.1279 0.0000 30552.2340 -67799.6111 297.5131 -67583.0050 -67587.9280 299.1156 -53.0282 -42.7791 456130.6841 -20.1004 -18.8126 PRESSURE: 457350 155.403 102.367 786.51 100.944 -187.515 -258.204 235.863 -20.5492 -398.538 GPRESSURE: 457350 201.335 116.127 720.904 186.16 -235.843 -191.703 -13.9964 106.053 -315.432 PRESSAVG: 457350 -82.09 -139.037 564.602 -49.9024 -93.7083 7.97151 124.487 -9.65651 15.1842 GPRESSAVG: 457350 -79.1099 -134.67 568.426 -54.1659 -97.2261 9.8368 124.816 0.339686 20.9077 ENERGY: 457350 2799.6569 12077.8733 6279.2768 259.9824 -122266.9039 1616.1053 710.7976 0.0000 30734.6968 -67788.5148 299.2899 -67573.2255 -67576.2412 299.7928 -143.5501 -116.6468 455892.6395 -53.5380 -51.8094 TCL: membrane dimensions at step 206400: {16.6267877781 -15.3432463533} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14979 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 21766 23452 23800 25804 25921 26512 27235 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 41395 42904 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 4966 5113 5158 5200 5587 5662 9855 9906 9939 10098 10350 10461 10509 10545 10590 10596 10614 10617 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 15825 16068 16077 19030 19060 19333 19357 19411 19477 19558 19627 19633 19678 19744 19834 20764 21346 22462 24229 24979 26110 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38677 39643 40090 40264 43858 45439 46891 46897 TCL: Reassign waters to push at step: 206400 PRESSURE: 457400 255.692 115.068 -145.659 58.8562 550.534 -305.295 -66.2603 -83.0929 259.576 GPRESSURE: 457400 283.32 8.27237 -187.477 17.5264 402.221 -150.941 -86.7708 -26.4701 395.667 PRESSAVG: 457400 59.6536 -54.9984 299.392 -79.9521 70.8055 -116.803 -23.7376 121.637 33.311 GPRESSAVG: 457400 61.8461 -61.7164 303.207 -72.3901 70.6606 -117.299 -26.6366 120.402 31.3153 ENERGY: 457400 2788.1564 11998.0874 6314.1875 254.1598 -122588.2119 1775.1318 738.7326 0.0000 30919.3197 -67800.4367 301.0877 -67583.5410 -67589.8938 299.7489 355.2675 360.4026 455191.6460 54.5900 54.6073 PRESSURE: 457450 151.075 -9.6306 -500.626 -253.288 -199.296 89.6653 -103.297 93.2257 -204.749 GPRESSURE: 457450 156.194 65.6514 -575.151 -165.106 -127.539 -6.1233 -52.0164 158.726 -171.736 PRESSAVG: 457450 25.6482 43.309 -371.049 -113.056 44.2396 0.807749 -43.3828 131.316 80.0623 GPRESSAVG: 457450 15.2317 48.9402 -367.061 -123.063 52.9438 4.95216 -43.5638 130.945 78.8805 ENERGY: 457450 2789.8718 12116.0521 6277.4174 267.3919 -122658.7777 1865.7913 730.4379 0.0000 30759.3441 -67852.4712 299.5299 -67634.9383 -67640.0011 300.0404 -84.3235 -47.6935 455874.6163 49.9834 49.0187 TCL: membrane dimensions at step 206500: {16.6054950174 -15.294769231} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 23452 23800 25804 25921 26512 26974 27235 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 41395 42904 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4948 4966 5113 5158 5200 5662 9855 9906 9939 10098 10350 10461 10509 10545 10590 10617 10680 10698 10818 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15471 15522 16068 16077 19030 19060 19195 19333 19357 19411 19477 19558 19627 19678 19744 19834 20764 21346 22462 24979 25456 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38677 39643 40090 40264 43858 46891 46897 TCL: Reassign waters to push at step: 206500 PRESSURE: 457500 -46.4535 382.557 -702.801 256.096 150.039 -54.8813 -444.393 -228.011 106.262 GPRESSURE: 457500 -43.0307 333.381 -762.361 214.141 242.998 -201.485 -379.53 -8.33217 113.744 PRESSAVG: 457500 36.0249 121.943 -572.317 -112.741 108.491 51.9544 -299.758 -54.9837 -60.8919 GPRESSAVG: 457500 38.7202 124.692 -573.694 -107.071 100.591 42.0528 -305.949 -49.1446 -58.8097 TIMING: 457500 CPU: 5807.33, 0.0281646/step Wall: 5807.33, 0.0281646/step, 0.348146 hours remaining, 87915 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 457500 2783.0050 12095.1603 6262.2690 265.3771 -122653.2532 1824.2933 748.9876 0.0000 30955.7394 -67718.4215 301.4424 -67499.1171 -67508.3554 299.8222 69.9492 104.5703 456239.8971 27.8746 26.8340 PRESSURE: 457550 289.634 215.9 -205.007 297.518 -434.519 122.863 -221.573 -66.5318 -131.047 GPRESSURE: 457550 196.24 138.589 -199.355 302.493 -296.827 273.389 -154.602 -100.931 -92.0614 PRESSAVG: 457550 56.7494 197.357 -172.634 189.726 68.3807 69.1173 -26.9174 -133.758 38.9489 GPRESSAVG: 457550 53.9738 193.39 -178.827 190.836 69.268 68.1338 -21.9516 -134.62 35.6891 ENERGY: 457550 2843.1669 12088.6447 6276.6142 252.1961 -122242.2634 1571.3146 737.5172 0.0000 30697.6304 -67775.1793 298.9289 -67555.0837 -67561.8636 300.2242 -91.9775 -64.2163 456766.5316 54.6930 52.9770 TCL: membrane dimensions at step 206600: {16.6035904608 -15.2994440481} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14967 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 23452 23473 23800 25804 25921 26512 27235 28159 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 41395 43003 44644 45787 46624 TCL: Waters to push Down: 4423 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 4966 5113 5158 5200 5662 9855 9906 9939 10098 10350 10461 10545 10590 10617 10680 10698 10818 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 16068 16077 19030 19060 19333 19411 19477 19558 19627 19678 19744 19813 19834 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36850 37558 37852 38086 38497 38677 39070 39643 39946 40090 40264 43858 46897 TCL: Reassign waters to push at step: 206600 PRESSURE: 457600 665.272 -229.598 124.791 -51.2727 589.462 105.803 -103.165 2.31519 -36.2108 GPRESSURE: 457600 709.935 -164.988 75.3197 -21.0915 575.804 43.5601 -223.691 92.1166 26.5409 PRESSAVG: 457600 149.822 27.9246 22.8576 135.613 -40.7154 184.602 -49.9341 -2.45695 69.3397 GPRESSAVG: 457600 152.227 30.5649 24.9999 137.383 -38.7884 201.245 -50.6928 -7.41702 67.3785 ENERGY: 457600 2800.0100 12082.3240 6305.1869 255.3346 -122355.7497 1646.6756 745.5106 0.0000 30845.3736 -67675.3345 300.3676 -67457.5048 -67460.4308 299.8998 406.1744 437.4267 456222.0774 59.4820 60.2722 PRESSURE: 457650 -164.511 -98.6234 92.9758 339.698 -490.757 137.155 -278.009 195.071 -538.051 GPRESSURE: 457650 -59.3383 -159.557 31.775 387.742 -514.812 42.0806 -304.51 29.2701 -523.89 PRESSAVG: 457650 -0.520368 -140.853 185.032 134.204 27.0098 145.724 -157.779 142.804 33.7417 GPRESSAVG: 457650 11.8631 -130.388 183.184 132.605 20.6764 148.419 -160.862 140.838 43.4763 ENERGY: 457650 2805.7932 12044.6477 6275.2141 258.9149 -122046.6895 1588.0769 748.7800 0.0000 30689.8738 -67635.3890 298.8534 -67420.7739 -67411.0222 299.5718 -397.7731 -366.0132 457466.6799 20.0770 25.3386 TCL: membrane dimensions at step 206700: {16.6666178612 -15.2923502307} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5020 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10671 10719 11181 14871 14925 14970 14979 14982 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 23473 23800 25804 25921 26512 26974 27235 28159 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4966 5113 5158 5200 5587 5662 5809 9855 9906 9939 10098 10350 10461 10545 10590 10698 10818 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19195 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39946 40090 40264 43858 46897 TCL: Reassign waters to push at step: 206700 PRESSURE: 457700 153.525 -478.208 289.749 -325.801 449.752 60.5028 135.717 144.119 134.68 GPRESSURE: 457700 187.094 -372.056 364.208 -467.146 563.067 130.839 247.53 213.9 89.5909 PRESSAVG: 457700 -66.4236 -434.624 255.319 -86.469 26.136 137.691 9.71058 207.68 -22.3061 GPRESSAVG: 457700 -70.8264 -442.765 261.723 -84.6667 27.9188 128.659 21.3059 193.018 -23.0723 ENERGY: 457700 2749.1135 12082.9612 6331.3888 231.8834 -122325.1645 1645.9380 717.5322 0.0000 30954.9214 -67611.4258 301.4344 -67394.1892 -67398.3899 300.3670 245.9856 279.9175 456629.2925 -20.8646 -21.9933 PRESSURE: 457750 -94.2504 149.676 167.454 -67.3421 -273.529 -171.438 201.106 9.63324 -794.791 GPRESSURE: 457750 -192.967 92.8334 115.608 28.7574 -171.383 -149.876 227.765 -92.0275 -739.906 PRESSAVG: 457750 96.2064 -142.161 27.4417 -182.941 110.097 -13.1832 -64.7754 111.583 65.9127 GPRESSAVG: 457750 89.0201 -142.597 28.0393 -181.781 115.161 -7.32462 -73.2566 125.896 61.5899 ENERGY: 457750 2730.2214 12008.3364 6338.5921 250.2493 -122390.8633 1899.6731 733.4849 0.0000 30697.8749 -67732.4311 298.9313 -67512.8743 -67521.1586 300.3405 -387.5235 -368.0854 457780.1227 90.7388 88.5904 TCL: membrane dimensions at step 206800: {16.7022503921 -15.2512215041} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 14871 14967 14970 14979 14982 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 23473 23800 25804 25921 26512 26974 27235 28159 28984 30702 30945 32819 34621 34717 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4966 5113 5158 5200 5662 9855 9906 9939 10098 10350 10461 10545 10590 10596 10698 10818 10821 10896 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19333 19411 19627 19678 19744 19813 19834 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39946 40090 40264 43858 46897 TCL: Reassign waters to push at step: 206800 PRESSURE: 457800 92.23 288.036 -340.872 -123.937 141.231 -212.942 32.4121 -84.5232 177.127 GPRESSURE: 457800 78.3597 420.073 -440.34 -89.1179 169.685 -340.013 151.562 -25.0147 253.815 PRESSAVG: 457800 -26.0152 188.272 -227.857 -163.243 29.2765 -224.386 -12.4762 -65.5787 4.59686 GPRESSAVG: 457800 -27.2483 206.263 -231.51 -163.03 30.2402 -225.712 -9.00502 -61.1871 9.68616 ENERGY: 457800 2760.7121 12099.4687 6316.9175 251.6704 -122803.0500 2004.1871 730.3728 0.0000 30893.3351 -67746.3862 300.8347 -67531.9301 -67522.9502 300.1329 136.8626 167.2867 456218.7388 2.6194 4.2260 PRESSURE: 457850 91.4866 253.619 -713.721 201.516 106.643 -478.521 -143.527 -455.085 391.837 GPRESSURE: 457850 67.5945 369.141 -632.87 182.45 208.962 -588.048 -16.6874 -298.68 396.962 PRESSAVG: 457850 -26.5769 331.096 -515.664 71.6304 124.176 -353.811 -62.2444 -274.504 -41.5857 GPRESSAVG: 457850 -14.7464 327.459 -511.927 67.1719 114.395 -364.944 -68.9301 -265.927 -45.0545 ENERGY: 457850 2759.6893 12021.1340 6252.7285 247.5472 -122314.0518 1731.4493 743.9432 0.0000 30756.6831 -67800.8771 299.5040 -67581.9955 -67589.4888 299.8222 196.6555 224.5061 456237.8034 18.6710 18.1980 TCL: membrane dimensions at step 206900: {16.7305040829 -15.2538795286} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5086 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14979 14982 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21766 23452 23473 23800 25804 25921 26512 26974 27235 28159 28291 28984 30702 30945 32819 34621 34717 40486 40900 41395 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5068 5113 5158 5200 5662 5809 9855 9906 9939 10098 10350 10461 10545 10590 10596 10617 10698 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15471 15522 15825 16026 16068 16077 19030 19060 19195 19333 19411 19627 19678 19744 19834 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38545 38677 39643 39946 40090 40264 43858 45094 46897 TCL: Reassign waters to push at step: 206900 PRESSURE: 457900 -282.557 126.156 124.335 331.697 -433.127 -395.183 259.569 -259.843 130.192 GPRESSURE: 457900 -209.592 137.349 100.024 509.176 -390.642 -390.999 299.098 -215.451 109.267 PRESSAVG: 457900 -27.7309 127.789 -337.658 184.56 -101.778 -324.947 56.0212 -245.685 91.4126 GPRESSAVG: 457900 -29.7647 114.691 -347.853 197.16 -102.807 -314.694 65.8758 -259.641 91.0484 ENERGY: 457900 2802.6203 12098.3843 6298.8995 249.2637 -122576.2300 1754.8256 752.1869 0.0000 30945.6698 -67674.3798 301.3443 -67458.0655 -67459.1420 300.0898 -195.1639 -163.6556 456742.8927 -12.6986 -13.8410 PRESSURE: 457950 384.296 84.7409 239.154 424.158 268.812 192.723 132.327 254.434 -206.122 GPRESSURE: 457950 460.692 129.997 210.904 413.066 174.928 134.919 237.556 361.687 -104.996 PRESSAVG: 457950 39.7595 -42.9011 9.30683 207.111 -21.1085 -101.254 11.4652 13.732 88.5509 GPRESSAVG: 457950 38.441 -38.4192 14.3004 208.911 -19.8116 -101.391 17.0658 23.117 92.5714 ENERGY: 457950 2789.8914 12038.9950 6276.6857 243.1318 -122527.4592 1788.3334 739.0420 0.0000 30905.3722 -67746.0078 300.9519 -67529.9476 -67530.5126 300.4613 148.9953 176.8750 457116.8275 35.7339 37.0670 TCL: membrane dimensions at step 207000: {16.7284918724 -15.2414880049} TCL: Waters to push Up: 4453 4501 4564 4630 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14979 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20545 21124 21766 23452 23473 23800 25405 25804 25921 26512 26974 27235 28159 28291 28984 30702 30945 32819 34621 34717 40486 40900 41395 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4966 5113 5158 5200 5662 5809 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10614 10698 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15471 15522 16026 16068 16077 19030 19060 19357 19411 19477 19627 19678 19744 19834 20764 21346 22462 24229 24979 25393 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36850 37558 37852 38086 38497 38545 38677 39070 39643 39946 40090 40264 43858 46897 TCL: Reassign waters to push at step: 207000 PRESSURE: 458000 -306.386 -238.575 -264.491 77.0388 -171.646 63.9634 -342.233 147.644 -258.21 GPRESSURE: 458000 -318.878 -237.126 -246.052 99.1336 -203.93 -64.7828 -381.409 194.484 -158.056 PRESSAVG: 458000 -15.9715 -184.084 -14.0516 215.438 29.8755 142.182 -78.4473 183.119 49.1111 GPRESSAVG: 458000 -17.7592 -184.353 -18.7546 209.167 29.7497 135.286 -74.2398 173.997 43.9282 TIMING: 458000 CPU: 5821.35, 0.0280405/step Wall: 5821.35, 0.0280405/step, 0.342717 hours remaining, 88034 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 458000 2792.5595 12161.7011 6323.2005 227.7152 -122365.0315 1581.6325 759.7382 0.0000 30856.6836 -67661.8009 300.4778 -67443.6315 -67452.2919 300.0736 -245.4140 -226.9546 457246.5822 21.0051 18.6396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 458000 WRITING COORDINATES TO DCD FILE AT STEP 458000 WRITING COORDINATES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 458050 -272.325 178.64 -180.097 295.199 -287.816 359.401 -139.064 251.277 117.542 GPRESSURE: 458050 -198.515 296.215 -72.513 252.077 -336.678 357.133 -52.1165 122.101 126.904 PRESSAVG: 458050 37.2469 -120.164 -29.9471 60.3641 -8.56612 59.3144 -109.137 51.164 2.83655 GPRESSAVG: 458050 43.2412 -129.219 -21.101 71.1534 -14.6565 50.0456 -121.047 55.354 4.28069 ENERGY: 458050 2750.1182 12080.6612 6296.8852 240.3060 -122165.0176 1678.8834 716.2972 0.0000 30706.1872 -67695.6791 299.0123 -67479.3865 -67481.7157 299.4033 -147.5331 -136.0961 457647.1899 10.5058 10.9551 TCL: membrane dimensions at step 207100: {16.7486920286 -15.2572607686} TCL: Waters to push Up: 4453 4456 4501 4564 4768 4834 4840 5086 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 20818 21124 21766 23452 23473 23800 25804 25921 26512 26593 26974 27235 28159 28984 30702 30945 32819 34621 34717 34789 40486 40900 41395 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 5809 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10614 10698 10821 10896 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19357 19411 19477 19627 19633 19678 19744 19813 19834 20764 21346 22462 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38545 38677 39070 39643 39946 40090 40264 43858 45274 46897 TCL: Reassign waters to push at step: 207100 PRESSURE: 458100 111.089 56.7638 -453.64 -55.1477 -206.223 -179.335 -511.558 -454.426 723.093 GPRESSURE: 458100 78.0574 64.4564 -398.102 -149.529 -137.866 -98.2973 -493.92 -400.721 802.148 PRESSAVG: 458100 -27.8314 25.9253 -298.643 3.06258 -53.6746 116.036 -277.393 -77.0413 13.8015 GPRESSAVG: 458100 -30.0601 40.2516 -311.913 -4.85164 -56.3068 134.016 -269.277 -87.2841 14.2995 ENERGY: 458100 2771.6226 11942.3916 6313.3382 246.1153 -122212.7832 1784.5988 732.0546 0.0000 30722.8980 -67699.7641 299.1750 -67485.1298 -67482.0249 299.4107 209.3197 247.4465 457191.0465 -22.5682 -24.0225 PRESSURE: 458150 -472.177 -54.917 -296.781 -123.711 -342.283 227.75 -404.568 -105.939 420.655 GPRESSURE: 458150 -458.173 -0.75936 -265.587 -93.086 -284.656 58.8021 -492.614 -125.132 439.18 PRESSAVG: 458150 70.5575 57.9778 -284.396 -53.7921 -29.4757 92.4971 -363.039 -245.619 61.5423 GPRESSAVG: 458150 71.6002 57.2661 -265.614 -58.566 -30.5005 88.2542 -374.717 -227.252 65.4067 ENERGY: 458150 2823.2803 12109.0047 6312.5859 259.6595 -122310.6597 1648.9886 733.7506 0.0000 30712.8666 -67710.5235 299.0773 -67489.4058 -67508.6155 300.4653 -131.2681 -101.2163 456952.1272 34.2080 35.5021 TCL: membrane dimensions at step 207200: {16.7375368331 -15.291037862} TCL: Waters to push Up: 4453 4456 4501 4564 4768 4834 4840 5086 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 20818 21124 21766 23452 23473 23800 25804 25921 26512 26593 26974 27235 28159 28984 30702 30945 32819 34621 34717 34789 40486 40900 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4966 5113 5158 5200 5662 5809 9906 9939 10098 10350 10461 10545 10590 10596 10614 10698 10821 10896 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15522 16026 16068 16077 19030 19060 19333 19357 19411 19477 19558 19627 19678 19744 19834 20764 21346 22462 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38545 38677 39070 39643 39946 40090 43858 46897 TCL: Reassign waters to push at step: 207200 PRESSURE: 458200 640.118 -123.578 279.452 -32.5681 200.704 -212.438 284.752 31.6009 -120.983 GPRESSURE: 458200 637.588 -149.201 210.121 -4.91719 282.448 -126.24 309.651 37.9525 -123.807 PRESSAVG: 458200 62.6533 -88.1238 -14.3243 -62.2481 -99.0834 81.9987 -83.6511 14.1938 -54.985 GPRESSAVG: 458200 54.2135 -99.3654 -25.2228 -48.1343 -94.6976 82.7252 -72.1047 10.253 -60.7614 ENERGY: 458200 2713.8707 12040.5988 6395.4093 276.3998 -122590.2384 1905.9059 742.1783 0.0000 30779.7714 -67736.1042 299.7288 -67518.6584 -67525.8504 299.9118 239.9464 265.4097 456508.1054 -30.4717 -33.7485 PRESSURE: 458250 46.2886 -192.276 -76.1397 -320.482 447.374 -340.549 115.654 -61.7399 181.15 GPRESSURE: 458250 160.824 -182.366 -117.151 -358.463 512.402 -477.684 182.929 56.0281 146.412 PRESSAVG: 458250 8.05515 2.75563 55.2691 25.4819 53.9365 -235.405 182.249 109.088 -5.16834 GPRESSAVG: 458250 8.36612 7.98899 56.0124 11.2566 50.4308 -231.716 176.042 112.337 -1.67895 ENERGY: 458250 2789.3518 12046.8433 6370.1729 251.9153 -122637.9367 2006.7939 730.6277 0.0000 30824.8957 -67617.3361 300.1682 -67401.4476 -67404.1765 300.2280 224.9374 273.2128 456324.3412 18.9411 19.0393 TCL: membrane dimensions at step 207300: {16.7346972136 -15.3554555581} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 23452 23473 23800 25804 25921 26512 26593 27235 28159 28984 30702 30945 32819 34621 34717 36642 40486 40900 43003 44644 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4948 5113 5158 5200 5662 5809 9855 9906 9939 10098 10101 10350 10383 10455 10461 10545 10596 10614 10617 10698 10821 10896 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15522 16026 16068 16077 19030 19060 19333 19357 19411 19477 19627 19633 19678 19744 19834 20764 21346 22462 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38545 38677 39070 39643 39946 40090 40264 43858 45274 46897 TCL: Reassign waters to push at step: 207300 PRESSURE: 458300 -203.577 -181.305 120.485 -379.086 -740.731 238.473 306.095 -135.214 -557.131 GPRESSURE: 458300 -269.832 -78.1392 254.951 -393.731 -674.434 230.873 350.003 -210.056 -443.395 PRESSAVG: 458300 79.5819 -12.7291 215.429 -168.898 -77.2675 -48.7554 426.152 -130.292 33.0633 GPRESSAVG: 458300 72.7593 -4.81974 213.865 -157.014 -71.6199 -47.3062 425.069 -132.501 31.1124 ENERGY: 458300 2814.1904 12074.6378 6336.6034 229.0611 -122219.7438 1672.2332 721.7717 0.0000 30727.6299 -67643.6161 299.2211 -67430.4091 -67422.9488 300.3850 -500.4794 -462.5535 456763.8419 11.7925 10.7506 PRESSURE: 458350 180.478 -0.896178 -25.1973 -89.1761 610.852 -245.433 18.9381 -242.625 458.646 GPRESSURE: 458350 32.7783 -104.175 -37.3062 84.093 688.241 -0.04756 3.09709 -296.684 595.744 PRESSAVG: 458350 17.6318 -4.24307 73.6505 -180.614 -107.119 27.2754 221.996 -200.072 -38.5455 GPRESSAVG: 458350 16.7627 -0.304862 78.5065 -181.817 -105.939 25.9867 224.586 -200.162 -39.9662 ENERGY: 458350 2856.7476 12005.0113 6321.3452 250.6322 -122239.1652 1575.7487 738.9772 0.0000 30856.5052 -67634.1978 300.4760 -67417.3713 -67425.2255 300.7119 416.6588 438.9213 457126.4933 -42.6775 -43.0476 TCL: membrane dimensions at step 207400: {16.7229381658 -15.3582867457} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5020 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 23452 23473 23800 25804 25921 26512 27235 28159 28984 30702 30945 32819 34621 34717 36642 40486 40900 43003 44644 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4966 5113 5158 5200 5662 5809 9855 9906 9939 10098 10350 10383 10461 10545 10590 10596 10614 10698 10821 10896 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15486 15522 16026 16068 16077 19030 19060 19357 19411 19477 19627 19678 19744 19834 20764 21346 22462 23392 24979 25393 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39070 39643 39946 40090 40264 43858 46897 TCL: Reassign waters to push at step: 207400 PRESSURE: 458400 -342.927 110.906 -358.392 69.676 -433.322 82.2857 -527.445 482.928 -474.569 GPRESSURE: 458400 -336.042 17.816 -380.262 47.3659 -403.43 42.7693 -301.924 538.467 -437.239 PRESSAVG: 458400 -26.3676 199.566 -159.3 111.166 102.861 -50.4754 -294.235 203.575 -36.567 GPRESSAVG: 458400 -26.7622 200.622 -161.893 103.076 97.5596 -46.0818 -304.27 206.931 -29.7905 ENERGY: 458400 2756.6136 12008.9026 6301.9489 267.2959 -121920.9686 1479.9530 716.9726 0.0000 30688.7988 -67700.4832 298.8429 -67485.1073 -67485.0455 300.0254 -416.9395 -392.2368 458449.4128 13.3089 13.6689 PRESSURE: 458450 -177.667 25.5708 -169.174 250.97 530.972 277.145 -305.567 549.941 542.846 GPRESSURE: 458450 -133.17 -28.8914 -243.918 294.273 597.732 305.369 -221.263 532.143 574.677 PRESSAVG: 458450 -14.2593 82.0825 -144.009 169.03 -44.797 170.817 -295.185 540.134 74.2642 GPRESSAVG: 458450 -11.9018 71.0762 -156.567 177.749 -46.0396 169.712 -292.321 544.692 74.5123 ENERGY: 458450 2748.7725 11921.6402 6311.7869 245.2076 -122270.6441 1793.8638 732.4803 0.0000 30821.2030 -67695.6899 300.1323 -67482.5760 -67473.9712 299.8787 298.7167 346.4130 457425.4319 5.0693 5.5236 TCL: membrane dimensions at step 207500: {16.7191225531 -15.3261118506} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 14871 14967 14970 14979 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21766 23452 23473 23800 25804 25921 26512 26593 28159 28984 30702 30945 32819 34621 34717 36642 40486 40900 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5113 5158 5200 5662 9855 9906 9939 10098 10350 10461 10545 10590 10596 10614 10617 10680 10698 10821 10896 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19357 19411 19477 19558 19627 19678 19744 19813 19834 20764 21346 22462 24979 25393 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 39946 40090 43858 46891 46897 TCL: Reassign waters to push at step: 207500 PRESSURE: 458500 -48.376 -38.0395 268.262 116.379 -130.228 609.168 399.856 430.482 654.435 GPRESSURE: 458500 -141.973 2.65686 300.764 40.9441 -42.7926 551.748 331.936 304.365 711.205 PRESSAVG: 458500 -71.0741 -131.819 -188.557 90.6222 -8.78902 305.105 -120.542 335.19 23.3564 GPRESSAVG: 458500 -75.4103 -129.216 -193.023 85.0134 -5.8916 303.561 -115.35 318.447 25.2005 TIMING: 458500 CPU: 5835.35, 0.0280074/step Wall: 5835.35, 0.0280074/step, 0.338422 hours remaining, 87868 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 458500 2788.6519 11996.9266 6336.6547 263.9148 -122288.4345 1729.4965 705.3007 0.0000 30809.1396 -67658.3498 300.0148 -67446.0458 -67438.6308 299.4905 158.6104 175.4798 456892.2008 -18.8356 -18.7005 PRESSURE: 458550 22.2173 9.33558 164.885 169.947 -27.2069 -68.7516 -57.2897 -251.1 244.438 GPRESSURE: 458550 114.09 -42.5809 173.709 118.791 -2.74178 -42.6437 -106.162 -52.0301 179.949 PRESSAVG: 458550 11.8379 -18.8301 170.614 104.307 52.2359 345.222 116.131 160.411 -90.6126 GPRESSAVG: 458550 11.5 -16.6733 175.749 100.358 56.0818 349.491 124.118 166.984 -93.508 ENERGY: 458550 2704.0046 11910.5786 6311.8449 258.1393 -122428.6425 1928.2875 733.6994 0.0000 30788.0753 -67794.0129 299.8097 -67581.3156 -67574.5475 299.7880 79.8161 97.0988 457090.3190 -8.8463 -8.6420 TCL: membrane dimensions at step 207600: {16.6727155558 -15.3165323963} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19981 20485 20539 20545 21124 21766 23452 23473 23800 25804 25921 26512 26974 27235 27940 28159 28984 30702 30867 30945 32819 34621 34717 40900 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5113 5158 5200 5662 5809 9855 9906 9939 10098 10350 10383 10455 10461 10545 10590 10596 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19357 19411 19477 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39643 40090 43858 45274 46891 46897 TCL: Reassign waters to push at step: 207600 PRESSURE: 458600 164.613 59.544 510.316 43.0868 244.643 33.165 104.679 -142.817 -69.1731 GPRESSURE: 458600 226.178 107.176 398.781 160.423 342.835 -43.4939 183.717 -113.23 -174.561 PRESSAVG: 458600 -12.4575 -42.4796 416.888 60.3247 -45.1452 124.813 106.416 -134.061 47.8522 GPRESSAVG: 458600 -8.59784 -47.7246 403.748 71.6992 -45.0841 114.783 103.367 -132.593 47.9857 ENERGY: 458600 2729.8899 11953.7929 6308.2913 249.9405 -122472.6047 1843.5617 743.7352 0.0000 30841.5567 -67801.8366 300.3305 -67586.3819 -67592.4003 299.2963 113.3608 131.4838 456550.6494 -3.2502 -1.8987 PRESSURE: 458650 511.301 399.142 -148.395 248.238 524.485 237.293 -329.769 113.469 -34.4939 GPRESSURE: 458650 452.779 491.572 -132.401 150.116 531.284 303.706 -272.177 12.1148 43.2252 PRESSAVG: 458650 -0.674314 185.855 313.96 102.809 -10.5133 -103.821 -4.51139 -197.94 157.663 GPRESSAVG: 458650 -1.55698 192.422 320.248 103.694 -17.676 -87.2259 -5.72847 -211.803 169.107 ENERGY: 458650 2722.6371 11919.3696 6326.0798 271.2828 -122463.5496 1947.3007 747.4819 0.0000 30829.3033 -67700.0944 300.2111 -67488.3238 -67483.0627 299.4693 333.7643 342.4296 456254.1723 48.8250 49.9579 TCL: membrane dimensions at step 207700: {16.678149301 -15.3239345266} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14979 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21766 23452 23473 23800 25804 25921 26512 26593 26974 27235 27940 28159 28984 30702 30867 30945 32819 34717 40486 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5113 5158 5200 5662 5809 9906 9939 10098 10350 10383 10455 10461 10545 10617 10680 10698 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19357 19411 19558 19627 19678 19744 19813 19834 20764 21346 22462 23392 24229 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39070 39073 39643 39946 40090 43858 46924 TCL: Reassign waters to push at step: 207700 PRESSURE: 458700 -230.036 -220.878 -597.477 -281.269 256.801 -383.151 -436.334 -267.858 -250.893 GPRESSURE: 458700 -216.497 -128.799 -643.52 -347.914 369.47 -289.933 -369.734 -168.501 -284.792 PRESSAVG: 458700 30.6373 -68.649 -98.748 -253.101 2.55486 -8.68861 -111.053 -78.7689 -40.6529 GPRESSAVG: 458700 34.5267 -75.9754 -92.8738 -258.862 11.1716 -5.90432 -106.594 -73.8182 -49.0821 ENERGY: 458700 2727.2000 12097.1517 6311.0723 226.9609 -122066.3581 1609.9125 715.5722 0.0000 30731.9806 -67646.5079 299.2634 -67431.9194 -67433.0781 299.3491 -74.7093 -43.9397 455794.5501 -2.4869 -1.1279 PRESSURE: 458750 87.9758 -372.043 -477.136 106.499 72.0069 41.5323 -213.042 182.966 -108.269 GPRESSURE: 458750 65.5887 -421.757 -416.169 89.9 149.632 -3.06148 -109.268 141.948 -71.1583 PRESSAVG: 458750 -35.9444 -75.7651 -349.985 177.107 10.7422 80.229 -117.124 136.045 -94.3044 GPRESSAVG: 458750 -37.3128 -80.5027 -358.747 182.75 7.1803 67.3893 -107.768 135.234 -87.8855 ENERGY: 458750 2800.1798 12053.8181 6287.2622 263.3322 -122261.7389 1634.6538 721.0300 0.0000 30692.7150 -67808.7478 298.8811 -67586.9027 -67613.3524 299.3560 17.2379 48.0207 455420.5094 -39.8356 -39.3393 TCL: membrane dimensions at step 207800: {16.6545258987 -15.2774504573} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 21766 23473 23800 25804 25921 26512 26974 27235 28159 28984 30945 32819 34621 34717 36642 40486 40900 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4948 4966 5113 5158 5200 5662 9906 10098 10101 10350 10455 10461 10545 10596 10614 10617 10698 10818 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15486 15522 16068 16077 19030 19060 19147 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 24229 24979 26110 26746 27346 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 40090 43858 TCL: Reassign waters to push at step: 207800 PRESSURE: 458800 -252.905 -36.3496 -229.558 279.666 -170.401 65.7954 230.68 185.497 606.388 GPRESSURE: 458800 -87.6023 -100.142 -122.386 254.339 -172.557 54.7279 97.7272 197.612 491.957 PRESSAVG: 458800 -19.4989 -235.119 -428.709 198.598 -3.38814 50.0294 -59.2134 197.247 10.5208 GPRESSAVG: 458800 -17.1836 -227.416 -414.938 193.162 -5.56479 57.4517 -63.7452 188.117 14.8201 ENERGY: 458800 2778.3454 11917.9543 6367.9741 245.4691 -122421.2948 1912.2882 729.6134 0.0000 30550.8620 -67918.7882 297.4997 -67704.7604 -67704.1977 298.1145 61.0274 77.2661 455216.0870 -4.1221 -2.6427 PRESSURE: 458850 -526.77 91.365 509.481 252.85 -118.095 -350.654 520.639 -299.59 32.0498 GPRESSURE: 458850 -460.635 -35.687 487.789 163.456 -92.0937 -300.248 461.452 -124.639 47.3216 PRESSAVG: 458850 -100.44 -113.334 1.26234 69.1161 98.3175 -74.8924 254.548 -13.1345 -39.6069 GPRESSAVG: 458850 -96.2502 -118.795 -15.3381 66.5292 107.605 -74.3948 247.563 -6.62035 -49.684 ENERGY: 458850 2700.6975 12031.2618 6294.7611 249.2009 -122101.6885 1553.2193 710.7171 0.0000 30668.8865 -67892.9444 298.6490 -67677.2050 -67681.8351 299.3860 -204.2720 -168.4690 455655.7311 -13.9099 -12.7762 TCL: membrane dimensions at step 207900: {16.7070950181 -15.290009476} TCL: Waters to push Up: 4453 4501 4564 4594 4768 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21766 23452 23473 23800 25804 25921 26512 26593 26974 27235 28159 28984 30945 32819 34621 34717 40486 40900 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 4966 5113 5158 5200 5662 9906 9939 10098 10350 10383 10455 10461 10545 10596 10614 10617 10698 10818 10821 10896 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15522 16068 16077 19030 19060 19333 19357 19411 19477 19558 19627 19633 19678 19744 19834 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38677 39643 40090 40264 43438 43627 43846 43858 TCL: Reassign waters to push at step: 207900 PRESSURE: 458900 44.9761 487.879 70.5352 252.814 -392.486 -263.992 31.5953 -154.059 93.6968 GPRESSURE: 458900 20.9518 443.988 53.2178 194.011 -273.362 -283.84 189.462 -119.892 75.265 PRESSAVG: 458900 -41.2881 69.3668 122.554 55.414 -21.8316 -213.463 96.1396 -194.279 25.237 GPRESSAVG: 458900 -37.2838 69.8551 119.787 45.5127 -22.3098 -223.247 105.387 -190.291 31.2357 ENERGY: 458900 2701.1456 11963.5767 6274.1024 268.0263 -122576.2822 1852.1628 715.6063 0.0000 30746.7985 -68054.8637 299.4077 -67844.6019 -67827.2821 298.9113 -84.6043 -59.0484 456143.2739 -12.6275 -9.4526 PRESSURE: 458950 -519.169 94.3705 133.378 -267.685 -426.037 -121.962 -114.081 47.5075 -963.942 GPRESSURE: 458950 -431.15 127.343 53.757 -343.4 -439.48 -118.48 -74.7243 -50.4475 -939.433 PRESSAVG: 458950 41.9728 200.39 136.664 -130.796 -101.768 -128.532 9.89031 43.7671 -15.2615 GPRESSAVG: 458950 43.0601 194.222 139.632 -116.027 -113.345 -114.119 19.2868 26.7361 -9.8464 ENERGY: 458950 2742.3565 11941.6288 6296.0154 242.8554 -122004.2102 1409.8324 732.5225 0.0000 30679.3124 -67959.6868 298.7506 -67749.9942 -67732.8180 299.0303 -636.3827 -603.3544 457786.3158 -25.0190 -26.7104 TCL: membrane dimensions at step 208000: {16.7507972785 -15.2979609311} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 21766 23452 23473 23800 25804 25921 26512 26593 26974 27235 28159 28861 28984 30867 30945 32819 34621 34717 40486 40900 40939 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4948 5113 5158 5200 5662 5809 9906 9939 10098 10188 10350 10455 10461 10545 10596 10614 10617 10698 10818 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24229 24979 26110 26746 27346 27514 28618 30876 30882 30897 34726 34732 36588 36657 36723 36850 37252 37399 37558 37852 38086 38497 38677 39070 39643 39829 40090 40264 43627 43846 43858 TCL: Reassign waters to push at step: 208000 PRESSURE: 459000 39.3241 -160.631 421.436 -165.6 12.0517 -180.826 102.653 -37.6688 -492.863 GPRESSURE: 459000 95.1417 -176.501 368.775 -213.917 174.985 -192.797 177.524 -81.4362 -603.843 PRESSAVG: 459000 19.141 73.3343 143.889 -87.2246 25.8877 -126.545 -202.237 93.1161 -29.3813 GPRESSAVG: 459000 15.2423 74.3204 147.622 -97.9476 26.9558 -130.676 -201.517 94.4531 -30.8253 TIMING: 459000 CPU: 5849.37, 0.0280288/step Wall: 5849.37, 0.0280288/step, 0.334789 hours remaining, 88044 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 459000 2815.4506 11967.5109 6292.8961 258.1664 -121942.1774 1461.8636 704.8155 0.0000 30688.9674 -67752.5069 298.8446 -67535.7863 -67543.4188 299.0264 -147.1625 -111.2386 456810.0585 5.2158 3.7910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 459000 WRITING COORDINATES TO DCD FILE AT STEP 459000 WRITING COORDINATES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 459050 53.4302 13.2222 -119.723 393.122 -42.8972 -185.839 -279.607 99.2261 -298.33 GPRESSURE: 459050 53.8102 -220.448 -104.972 287.911 15.351 -229.263 -249.404 277.022 -295.037 PRESSAVG: 459050 -20.4204 -84.3026 108.091 124.807 -52.0444 -20.6378 -163.073 183.704 21.4376 GPRESSAVG: 459050 -29.733 -75.221 108.692 118.811 -55.1781 -20.5239 -174.014 193.574 24.9674 ENERGY: 459050 2727.0451 12141.1392 6362.9170 260.3761 -122204.3105 1531.1130 738.1922 0.0000 30646.6255 -67796.9024 298.4323 -67580.4150 -67583.6103 298.5167 -95.9323 -75.2920 457328.8888 -17.0091 -19.9812 TCL: membrane dimensions at step 208100: {16.7243676867 -15.2551883534} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 21766 23473 23800 25804 25921 26512 26593 27235 28159 28291 28984 30867 30945 32819 34621 34717 34789 36642 40486 40810 40900 40939 41395 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5158 5200 9906 9939 10098 10101 10188 10350 10455 10461 10545 10590 10596 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24229 24979 25393 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37399 37558 37852 38086 38497 38677 39643 40090 40264 43846 43858 46897 TCL: Reassign waters to push at step: 208100 PRESSURE: 459100 191.823 -252.074 -145.923 -128.329 47.8648 -620.179 -76.0333 -440.578 407.177 GPRESSURE: 459100 261.261 -212.477 -171.558 26.097 131.985 -527.561 0.215095 -358.147 302.425 PRESSAVG: 459100 13.4875 -194.917 -20.1137 118.452 75.6068 -377.69 -90.0618 -105.101 59.389 GPRESSAVG: 459100 12.2756 -193.997 -12.5054 116.469 77.3902 -373.931 -84.0107 -102.285 54.5364 ENERGY: 459100 2777.8091 12003.5244 6309.3277 244.5627 -122401.4317 1862.3725 721.8949 0.0000 30819.3894 -67662.5510 300.1146 -67448.5738 -67442.3441 299.5414 215.6217 231.8902 456746.6124 49.4944 48.0674 PRESSURE: 459150 -446.505 559.926 -266.488 480.811 -226.044 -224.441 49.8865 -59.301 -76.1328 GPRESSURE: 459150 -400.025 555.058 -426.283 406.945 -232.597 -280.077 28.7623 -99.3444 5.21315 PRESSAVG: 459150 94.8396 229.077 -30.4964 224.977 48.452 -426.464 154.498 -254.458 -59.9837 GPRESSAVG: 459150 107.71 235.139 -44.849 232.868 44.5563 -429.925 145.816 -259.242 -66.6253 ENERGY: 459150 2852.5578 11978.6007 6390.5664 248.6808 -122397.0351 1767.0130 721.5362 0.0000 30777.0907 -67660.9896 299.7027 -67443.5066 -67451.9161 299.5830 -249.5606 -209.1364 456913.8601 27.7693 28.5470 TCL: membrane dimensions at step 208200: {16.6876257039 -15.2099348469} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 21766 23473 23800 25804 25921 26512 26593 26974 27235 28159 28291 28984 30945 32819 34621 34717 36642 40486 40900 40939 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5158 5200 5662 5809 9906 9939 10098 10101 10188 10350 10383 10455 10461 10545 10590 10596 10614 10617 10680 10698 10818 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19147 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 25393 26110 26746 27346 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 40090 43846 43858 45274 46897 TCL: Reassign waters to push at step: 208200 PRESSURE: 459200 122.036 405.324 71.5775 211.351 -184.715 -409.758 459.382 -132.897 76.2478 GPRESSURE: 459200 22.7195 380.682 -10.3431 222.892 -41.3494 -298.232 521.988 -289.093 130.015 PRESSAVG: 459200 18.9472 352.895 -236.652 199.194 -70.4128 -389.61 146.529 -124.166 -81.4259 GPRESSAVG: 459200 12.376 347.561 -232.129 191.983 -59.3604 -381.593 155.177 -119.916 -81.1516 ENERGY: 459200 2785.6328 12064.4196 6323.4166 266.2855 -122385.2666 1804.9764 774.1134 0.0000 30707.5848 -67658.8376 299.0259 -67443.5301 -67444.7125 300.0341 4.5231 37.1285 456431.8016 -44.2972 -42.7120 PRESSURE: 459250 268.427 30.1557 -518.247 -52.9644 310.494 69.761 -253.02 -266.087 37.2899 GPRESSURE: 459250 357.783 155.478 -603.167 -90.2512 241.576 98.4855 -197.214 -496.479 97.7343 PRESSAVG: 459250 -77.4329 183.561 -461.432 22.1344 17.0775 -71.8485 -128.266 -63.2569 -21.0736 GPRESSAVG: 459250 -69.4146 196.719 -463.066 23.8724 9.56043 -75.4865 -123.611 -67.9491 -21.7791 ENERGY: 459250 2755.1552 12026.8283 6333.6110 247.5102 -122256.6053 1745.3078 722.2687 0.0000 30725.7713 -67700.1528 299.2030 -67487.1412 -67480.9181 298.9367 205.4035 232.3645 457073.3955 -27.1430 -27.2111 TCL: membrane dimensions at step 208300: {16.7290344864 -15.2139985804} TCL: Waters to push Up: 4453 4501 4564 4594 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 21766 22450 23452 23473 23800 25804 25921 26512 26593 26974 27235 27763 27916 28159 28984 30702 30945 32819 34621 34717 36642 40486 40810 40900 40939 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4966 5113 5158 5200 5662 5809 9906 9939 10098 10101 10188 10350 10383 10455 10461 10545 10590 10614 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 16026 16068 16077 19030 19060 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38677 39643 40090 40264 43846 43858 46891 46897 46924 TCL: Reassign waters to push at step: 208300 PRESSURE: 459300 234.022 17.335 -326.35 80.9045 168.407 648.538 25.2202 64.0073 -321.18 GPRESSURE: 459300 172.605 43.2939 -398.379 113.097 256.359 719.267 -90.6465 -47.745 -258.032 PRESSAVG: 459300 -15.4479 83.9458 -383.221 76.115 -6.64644 474.983 -58.5774 -24.2381 -70.4269 GPRESSAVG: 459300 -12.7479 65.5681 -378.479 77.0384 -13.03 480.388 -64.8185 -24.5536 -66.0376 ENERGY: 459300 2791.0855 11989.2232 6295.8017 239.5996 -122112.5762 1603.8604 747.0365 0.0000 30802.8579 -67643.1114 299.9536 -67425.9715 -67434.9501 299.8953 27.0831 56.9775 457448.8846 -30.8404 -30.6052 PRESSURE: 459350 -79.5051 -249.831 -44.7012 -60.7069 170.324 -97.1816 162.059 -97.0363 -300.496 GPRESSURE: 459350 -54.5855 -215.041 -44.7631 202.044 235.433 6.28821 4.68604 -180.867 -283.593 PRESSAVG: 459350 18.6966 -132.12 -244.479 18.9921 14.6957 414.589 5.66491 53.262 18.623 GPRESSAVG: 459350 9.18335 -131.764 -242.889 31.8828 23.2299 413.029 2.19991 50.6881 15.7841 ENERGY: 459350 2801.8204 12126.5537 6328.9421 231.1336 -122484.7812 1786.2480 726.0031 0.0000 30943.0017 -67541.0785 301.3183 -67326.5646 -67324.3557 300.4239 -69.8922 -34.2487 457036.1636 17.3384 16.0658 LDB: TIME 5869.5 LOAD: AVG 2.60934 MAX 2.71694 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691746 LDB: TIME 5869.5 LOAD: AVG 2.60934 MAX 2.66132 PROXIES: TOTAL 457 MAXPE 9 MAXPATCH 9 Refine 0.691746 TCL: membrane dimensions at step 208400: {16.7252436916 -15.2328209502} TCL: Waters to push Up: 4453 4501 4564 4594 4768 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 21766 23452 23473 23800 25804 25921 26512 26593 27235 27916 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40810 40900 40939 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4966 5113 5158 5200 5662 9906 9939 10098 10101 10188 10350 10455 10461 10545 10590 10596 10614 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24487 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38677 39643 39946 40090 40264 43438 43846 43858 46897 46924 TCL: Reassign waters to push at step: 208400 PRESSURE: 459400 -18.3113 208.118 327.071 203.269 -220.015 -566.003 407.653 -116.001 164.811 GPRESSURE: 459400 114.577 241.609 374.155 128.929 -308.972 -594.364 344.953 20.2328 165.269 PRESSAVG: 459400 23.4863 -90.2441 134.799 -77.6503 72.2114 -224.378 257.185 7.94743 61.6265 GPRESSAVG: 459400 33.1173 -94.3446 132.314 -82.3727 63.1858 -240.141 264.179 16.1862 61.2996 ENERGY: 459400 2761.9441 11992.2109 6345.9133 262.1369 -122448.1271 1905.0723 738.8677 0.0000 30899.1861 -67542.7957 300.8916 -67327.9128 -67326.7792 300.9496 -24.5051 -9.7085 457121.2043 52.4414 52.5343 PRESSURE: 459450 366.681 72.4782 200.817 58.7719 -657.916 -779.531 67.7916 -195.232 212.391 GPRESSURE: 459450 348.695 15.6378 181.31 -108.792 -495.738 -793.008 -26.2267 -250.474 125.658 PRESSAVG: 459450 64.4477 45.6976 228.43 -11.5602 91.8753 -555.057 221.82 -7.75536 7.14919 GPRESSAVG: 459450 68.057 37.1401 233.095 -29.404 89.7339 -546.609 211.623 1.37362 0.665247 ENERGY: 459450 2804.8238 12164.7381 6345.4074 275.4356 -122676.0641 1894.0227 756.3453 0.0000 30968.8008 -67466.4905 301.5695 -67249.9091 -67255.3448 301.0760 -26.2812 -7.1284 457048.6514 54.4907 52.8187 TCL: membrane dimensions at step 208500: {16.6252073082 -15.1638575189} TCL: Waters to push Up: 4453 4501 4564 4594 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 21766 23473 23800 25804 25921 26512 26593 27235 27916 28159 28291 28984 30702 30867 30945 32819 34621 34717 40486 40900 40939 41395 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 5113 5158 5200 5662 5809 9906 9939 10098 10101 10188 10350 10383 10455 10461 10545 10596 10614 10617 10680 10698 10818 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19030 19060 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39946 40090 40264 43438 43846 43858 46897 46924 TCL: Reassign waters to push at step: 208500 PRESSURE: 459500 -114.767 -7.39628 -21.3659 154.712 -153.746 -216.265 -208.863 128.205 -45.0549 GPRESSURE: 459500 -229.863 55.2204 76.2115 222.804 -54.5938 -127.872 -239.911 212.597 26.5041 PRESSAVG: 459500 92.7593 -178.987 231.643 -123.305 -72.8233 -457.655 31.7093 56.0958 81.4546 GPRESSAVG: 459500 89.3579 -179.401 232.621 -103.837 -76.5951 -453.053 32.3644 50.5654 85.0929 TIMING: 459500 CPU: 5863.42, 0.0281022/step Wall: 5863.42, 0.0281022/step, 0.331763 hours remaining, 87776 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 459500 2771.2124 12036.6941 6384.6812 257.8153 -122111.7917 1578.3658 720.6498 0.0000 30852.5515 -67509.8216 300.4375 -67292.3539 -67298.3935 300.8728 -104.5226 -85.9843 457622.1227 33.7969 32.6186 PRESSURE: 459550 103.019 87.7558 -375.537 173.243 -140.215 175.334 -245.262 150.001 -447.998 GPRESSURE: 459550 56.6745 11.3062 -365.328 40.3134 -74.2727 93.2228 -216.852 220.553 -351.874 PRESSAVG: 459550 14.6997 -106.631 -77.5518 13.6206 -36.1259 -162.534 -120.928 32.7701 33.484 GPRESSAVG: 459550 14.6163 -109.846 -85.0376 7.74212 -26.149 -165.933 -113.739 33.4565 22.9218 ENERGY: 459550 2793.0707 12025.9653 6348.3289 265.2263 -121985.5606 1461.3788 753.0213 0.0000 30693.3118 -67645.2576 298.8869 -67428.4794 -67434.3463 299.1959 -161.7314 -123.1575 457855.5825 4.0193 3.7964 TCL: membrane dimensions at step 208600: {16.6245058333 -15.1466248756} TCL: Waters to push Up: 4453 4501 4564 4594 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19300 19390 19711 19822 19981 20209 20485 20539 20818 21124 21766 23473 23800 25804 25921 26512 26593 27235 27916 28159 28291 28984 30702 30945 32819 34621 34717 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 5113 5158 5200 5662 9906 9939 10098 10188 10350 10383 10455 10461 10545 10590 10596 10617 10680 10698 10818 10821 14931 14949 14955 14994 15066 15288 15357 15387 15471 15522 16026 16068 16077 19030 19060 19333 19357 19411 19477 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38677 39643 39946 40090 40264 43438 43846 43858 45319 46897 46924 TCL: Reassign waters to push at step: 208600 PRESSURE: 459600 156.011 67.9861 -60.2632 47.4659 160.592 -397.468 10.9514 -276.129 229.368 GPRESSURE: 459600 213.674 44.1302 -24.1322 148.377 227.757 -356.057 60.4952 -438.06 142.961 PRESSAVG: 459600 -48.5657 83.5505 -226.442 100.167 11.2274 -152.274 -101.189 -207.213 17.5736 GPRESSAVG: 459600 -48.0618 91.4858 -211.96 99.0654 8.6276 -146.684 -105.627 -213.582 17.6364 ENERGY: 459600 2758.5391 12003.4939 6311.2451 245.6982 -122326.7651 1803.6430 766.6239 0.0000 30820.7316 -67616.7902 300.1277 -67401.8916 -67400.4045 299.5497 181.9903 194.7973 457379.2791 -6.5882 -7.2659 PRESSURE: 459650 -311.694 -301.24 141.544 -318.118 -322.999 -357.067 -211.814 -149.835 -27.2327 GPRESSURE: 459650 -169.718 -216.579 124.238 -425.895 -314.716 -423.426 -162.445 -157.661 -112.709 PRESSAVG: 459650 -50.7024 -63.7031 108.682 -71.7068 35.6269 -291.366 -5.25113 -36.3201 19.5349 GPRESSAVG: 459650 -47.6073 -69.9767 105.253 -69.4805 39.0038 -293.45 2.83736 -39.8617 12.798 ENERGY: 459650 2825.5530 11945.3388 6305.0827 254.0790 -122096.7201 1595.2885 730.1729 0.0000 30875.1482 -67566.0569 300.6576 -67356.0512 -67335.6776 299.9945 -220.6420 -199.0476 457217.1222 1.4865 1.3982 TCL: membrane dimensions at step 208700: {16.625735244 -15.180079816} TCL: Waters to push Up: 4453 4501 4564 4594 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19300 19390 19711 19822 19981 20209 20485 20539 20545 20818 21124 21766 23473 23800 25804 25921 26512 26593 27235 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5113 5158 5200 5662 5809 9906 9939 10098 10188 10350 10455 10461 10545 10590 10596 10614 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 16026 16068 16077 19000 19030 19060 19333 19357 19411 19558 19627 19678 19834 20764 21346 22462 23392 24229 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 40090 40264 43438 43846 43858 45319 46897 46924 TCL: Reassign waters to push at step: 208700 PRESSURE: 459700 -284.32 -456.072 536.003 -347.545 166.306 -453.164 190.143 -301.855 82.1874 GPRESSURE: 459700 -307.098 -404.892 712.006 -151.563 143.918 -485.845 128.141 -201.496 168.689 PRESSAVG: 459700 63.7964 -255.283 375.207 -195.608 30.0548 -337.455 9.37421 -202.637 71.1578 GPRESSAVG: 459700 56.507 -243.133 374.739 -192.959 28.4827 -339.183 -2.64291 -200.945 78.8741 ENERGY: 459700 2818.0867 12004.1540 6332.2991 241.7678 -122633.0127 1786.0729 734.4378 0.0000 30978.9233 -67737.2712 301.6681 -67520.6149 -67523.1251 300.7902 -11.9423 1.8363 456483.1745 55.0030 54.6213 PRESSURE: 459750 -263.164 -308.922 -251.521 -156.394 186.854 -469.518 -350.151 -120.551 17.2783 GPRESSURE: 459750 -242.004 -498.151 -38.7099 -183.292 205.097 -504.703 -261.106 11.9345 116.324 PRESSAVG: 459750 -12.8083 -320.529 170.811 -195.845 42.8109 -403.54 -5.8321 -155.596 -54.4301 GPRESSAVG: 459750 -15.3594 -325.729 169.23 -198.583 45.9739 -405.825 -10.4693 -142.851 -54.9166 ENERGY: 459750 2863.6829 12007.3531 6316.4118 266.3493 -122505.4829 1848.3239 750.1468 0.0000 30753.5197 -67699.6955 299.4732 -67485.3419 -67479.6077 299.8923 -19.6774 26.4722 456021.4044 -8.1425 -8.1007 TCL: membrane dimensions at step 208800: {16.6379956219 -15.1951234239} TCL: Waters to push Up: 4453 4501 4564 4594 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21766 23473 23800 25804 25921 26512 26593 27235 27916 28159 28291 28984 30702 30945 32819 34621 34717 36642 40810 40900 40939 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5113 5158 5200 5662 5809 9906 9939 10098 10188 10350 10383 10455 10461 10545 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 15876 16026 16068 16077 19030 19060 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 40090 40264 43438 43846 43858 45253 45319 46897 46924 TCL: Reassign waters to push at step: 208800 PRESSURE: 459800 233.943 -133.296 -652.902 -151.398 43.7536 -212.293 -321.846 261.305 126.826 GPRESSURE: 459800 282.898 -257.773 -773.445 -253.555 179.339 -308.277 -215.051 261.976 -11.3615 PRESSAVG: 459800 -47.8199 -184.997 -247.631 -98.2362 173.736 -566.329 -94.3994 -187.037 -13.5171 GPRESSAVG: 459800 -45.283 -195.207 -243.55 -103.493 173.044 -564.634 -93.0213 -187.53 -11.6628 ENERGY: 459800 2757.0803 12047.2882 6302.7440 249.8863 -122493.1795 1966.2597 723.1145 0.0000 30607.4260 -67839.3805 298.0505 -67623.3710 -67622.9866 299.4619 134.8410 150.2919 456482.6699 37.4664 38.6996 PRESSURE: 459850 359.007 242.413 -221.56 70.2312 221.722 78.0295 -95.8836 426.452 531.572 GPRESSURE: 459850 418.881 476.09 -314.058 -40.3113 157.943 211.791 -19.5094 351.872 619.72 PRESSAVG: 459850 45.2015 119.137 -143.549 19.8599 -91.0976 -177.926 120.838 258.482 -97.9432 GPRESSAVG: 459850 52.9952 136.385 -145.08 23.2297 -93.4745 -187.277 131.79 257.303 -94.2391 ENERGY: 459850 2797.2657 11903.9147 6283.7111 244.1840 -122433.7266 1978.9520 743.0858 0.0000 30573.8861 -67908.7272 297.7239 -67694.7857 -67691.8718 298.6387 370.7669 398.8480 456139.2385 -47.9464 -44.9061 TCL: membrane dimensions at step 208900: {16.658485705 -15.1531108988} TCL: Waters to push Up: 4453 4501 4564 4594 4768 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 23452 23800 25804 25921 26512 26593 26974 27235 27916 28159 28291 28984 30702 30945 32819 34621 34717 36642 40810 40900 40939 41395 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 5113 5158 5200 5662 5809 9906 10098 10101 10188 10350 10383 10455 10461 10545 10614 10617 10680 10698 10818 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 16026 16068 16077 19030 19060 19147 19333 19357 19411 19558 19627 19678 19744 19819 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38677 39643 39829 40090 40264 43438 43846 43858 45274 46897 TCL: Reassign waters to push at step: 208900 PRESSURE: 459900 -39.3895 -81.4753 -29.5718 -50.8778 -291.456 -304.235 -37.7778 -302.282 -57.9326 GPRESSURE: 459900 -67.5354 28.1232 -156.995 -346.28 -157.472 -416.349 138.373 -243.888 -112.012 PRESSAVG: 459900 -77.8219 135.774 -86.2324 38.3633 0.796074 -12.0763 -13.4601 138.1 39.3571 GPRESSAVG: 459900 -79.9478 130.666 -94.4511 38.7571 -1.36364 -6.24966 -22.2911 140.658 44.8954 ENERGY: 459900 2733.9472 11905.4371 6294.1459 247.8777 -122146.6659 1589.0402 727.2291 0.0000 30884.7061 -67764.2826 300.7506 -67547.9861 -67556.6238 299.3981 -129.5928 -112.3399 456382.8286 -12.5562 -12.1387 PRESSURE: 459950 0.757293 -180.614 -324.876 -43.4297 -17.0735 -175.129 -268.328 -394.871 -486.028 GPRESSURE: 459950 -11.7483 -215.379 -230.261 -106.388 19.2364 -60.6183 -270.265 -331.431 -453.59 PRESSAVG: 459950 -38.0104 -162.849 -203.976 -106.558 -60.1819 86.9715 -170.377 -41.3838 -0.825452 GPRESSAVG: 459950 -29.7917 -167.959 -194.325 -107.575 -54.5702 83.9436 -160.292 -28.64 -8.06938 ENERGY: 459950 2747.2205 11965.8523 6339.0733 235.6765 -122160.1676 1564.3391 744.2218 0.0000 30857.0004 -67706.7837 300.4809 -67493.7806 -67485.9437 299.5392 -167.4480 -148.7007 456055.3080 -33.0059 -30.8104 TCL: membrane dimensions at step 209000: {16.648963263 -15.1450718749} TCL: Waters to push Up: 4453 4501 4564 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15240 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 20818 21124 21766 23473 23800 25804 26512 26593 27235 27916 28159 28291 28984 30702 30945 32819 34621 34717 34789 36642 40486 40900 40939 41395 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 5113 5158 5200 5662 9906 10098 10101 10188 10350 10383 10455 10461 10545 10590 10614 10617 10680 10698 10818 10821 14931 14949 14955 14994 15066 15357 15387 15522 16026 16068 16077 16236 19030 19060 19147 19333 19357 19411 19558 19627 19678 19744 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38677 38761 39643 39829 40090 40264 43846 43858 46897 46924 TCL: Reassign waters to push at step: 209000 WRITING COORDINATES TO DCD FILE AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 460000 -38.799 -19.0564 -178.869 93.6236 246.526 285.808 -74.5932 168.239 249.286 GPRESSURE: 460000 -126.661 7.82831 -369.535 105.314 378.335 384.809 -112.709 136.198 290.868 PRESSAVG: 460000 37.6827 -217.489 -56.0317 -28.0682 19.6205 132.974 5.06095 -99.6303 -76.4783 GPRESSAVG: 460000 38.6169 -224.075 -56.6283 -29.7986 20.7588 136.416 1.45113 -102.308 -74.427 TIMING: 460000 CPU: 5877.4, 0.0279518/step Wall: 5877.4, 0.0279518/step, 0.326105 hours remaining, 88072 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460000 2729.8377 12028.9810 6343.8013 230.6139 -122535.3349 1837.2397 744.3736 0.0000 30760.3005 -67860.1870 299.5392 -67646.1104 -67639.8820 299.6769 152.3377 180.8477 455468.7562 -6.3917 -5.0171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 PRESSURE: 460050 -657.33 -91.1309 121.477 -99.3397 -392.816 -359.604 294.11 -124.542 176.809 GPRESSURE: 460050 -551.779 -10.5737 155.642 -85.2413 -342.294 -346.682 274.45 -104.489 140.987 PRESSAVG: 460050 99.3145 6.69136 -81.3697 9.38223 35.4231 -221.35 106.609 -188.666 18.5156 GPRESSAVG: 460050 97.1298 16.4747 -78.9698 13.2195 38.2743 -213.169 106.309 -187.383 16.931 ENERGY: 460050 2787.1061 11929.3782 6315.0256 252.6269 -122701.6318 1823.0925 750.3620 0.0000 30937.3429 -67906.6976 301.2632 -67693.3297 -67687.1229 299.4253 -291.1125 -251.0287 455710.4503 51.0844 50.7784 TCL: membrane dimensions at step 209100: {16.6664762162 -15.1659464026} TCL: Waters to push Up: 4453 4501 4564 4594 4768 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21766 23452 23800 25804 26512 26593 27235 27916 28159 28291 28984 30702 30945 32819 34621 34717 36642 40900 40939 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5113 5158 5662 5809 9906 9939 10098 10101 10188 10350 10383 10461 10545 10590 10614 10680 10698 10818 10821 14931 14949 14955 14994 15066 15357 15387 15522 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38677 39643 39829 40090 40264 43846 43858 45094 45319 46891 46924 TCL: Reassign waters to push at step: 209100 PRESSURE: 460100 -78.2149 10.8707 161.794 -113.568 -39.1589 150.576 288.102 218.911 -334.837 GPRESSURE: 460100 -183.75 20.509 201.106 -144.341 9.06998 193.177 190.968 267.368 -216.013 PRESSAVG: 460100 67.5985 228.89 -62.064 169.085 -6.04253 -117.333 85.0086 29.2932 79.4378 GPRESSAVG: 460100 63.786 214.096 -60.9793 167.376 -7.53644 -127.163 93.4408 26.8518 86.9278 ENERGY: 460100 2835.1132 12016.4956 6335.8580 245.3586 -122769.9555 1802.2563 747.3172 0.0000 30792.8922 -67994.6644 299.8566 -67780.5202 -67781.8896 299.5817 -150.7371 -130.2310 455669.8725 46.9979 47.7258 PRESSURE: 460150 122.413 -95.6814 -93.4058 -397.306 188.449 -78.6959 107.548 -76.6908 346.289 GPRESSURE: 460150 186.965 65.3445 -249.374 -427.553 256.839 1.24822 -45.9668 -36.3312 283.393 PRESSAVG: 460150 -59.4318 277.767 -71.5676 47.6211 -27.3032 30.3844 63.8027 72.8081 37.5725 GPRESSAVG: 460150 -58.1737 281.18 -66.6492 51.9142 -29.8222 34.544 48.9356 77.5897 35.2037 ENERGY: 460150 2687.8362 12025.9826 6351.0438 246.4089 -122594.0604 1810.7957 744.9661 0.0000 30667.1545 -68059.8726 298.6322 -67842.3199 -67854.9283 299.0746 219.0500 242.3987 455285.8320 -16.3875 -17.5974 TCL: membrane dimensions at step 209200: {16.6920014423 -15.1728440158} TCL: Waters to push Up: 4453 4501 4564 4594 4768 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 21766 21874 23473 23800 25804 26512 26593 27235 27916 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 5113 5158 5587 5662 9906 10098 10101 10188 10350 10455 10461 10545 10590 10614 10617 10680 10698 10818 10821 14931 14949 14994 15066 15288 15357 15387 15396 15522 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37252 37399 37558 37852 38086 38497 38677 39643 39829 40090 40264 43438 43846 43858 45094 45319 46897 46924 TCL: Reassign waters to push at step: 209200 PRESSURE: 460200 -95.7173 -189.477 -48.7901 -218.02 -172.482 -12.9297 -75.8021 -66.4762 -1006.01 GPRESSURE: 460200 -108.004 -19.1514 -65.5774 -224.937 -213.571 -21.605 -229.513 -128.191 -892.817 PRESSAVG: 460200 96.9189 73.3441 -273.852 -106.788 -103.656 -10.8084 -146.368 -91.5124 -57.8311 GPRESSAVG: 460200 97.2008 67.4708 -280.646 -97.2995 -102.802 -12.8811 -149.527 -93.7786 -57.1615 ENERGY: 460200 2724.0542 12054.5318 6320.2855 257.8486 -122306.4920 1572.4952 739.9943 0.0000 30764.7350 -67872.5475 299.5824 -67657.5122 -67661.6413 299.2796 -424.7363 -404.7973 456234.2243 -21.5228 -20.9210 PRESSURE: 460250 190.346 -212.198 475.285 -134.912 235.19 -210.96 297.268 -218.086 224.179 GPRESSURE: 460250 314.564 -207.533 538.621 -126.914 108.578 -269.729 233.544 -187.964 273.006 PRESSAVG: 460250 -23.2995 -32.3774 178.376 15.0549 2.16574 -132.898 38.6711 -190.333 -72.9397 GPRESSAVG: 460250 -17.659 -35.5143 187.091 13.3869 -5.56598 -137.317 39.1011 -185.848 -65.6128 ENERGY: 460250 2729.5789 12139.9304 6361.1209 232.1873 -122752.6355 2003.2185 733.2045 0.0000 30737.8470 -67815.5479 299.3206 -67598.2444 -67611.4672 300.0187 216.5718 232.0492 455785.6192 -31.3578 -29.6126 TCL: membrane dimensions at step 209300: {16.7465316253 -15.160449215} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10245 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 23800 25804 25921 26512 26593 27235 27916 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40900 41395 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 5113 5158 5587 5662 9906 9939 10098 10188 10350 10455 10461 10545 10614 10617 10680 10698 10818 10821 14931 14949 14955 14994 15066 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19123 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38545 38677 39643 39829 40090 40264 43438 43846 43858 45094 45319 46897 46924 TCL: Reassign waters to push at step: 209300 PRESSURE: 460300 113.266 290.548 417.915 133.515 309.979 -155.079 259.613 -123.797 329.154 GPRESSURE: 460300 141.472 357.224 436.865 108.512 489.383 -156.15 208.849 -186.861 211.687 PRESSAVG: 460300 -32.9654 40.1442 269.338 26.1821 -17.5157 -241.414 109.558 -209.425 -42.6371 GPRESSAVG: 460300 -33.1218 45.8231 266.797 12.2864 -17.2881 -237.134 106.355 -221.949 -42.3146 ENERGY: 460300 2720.3938 12212.3277 6280.6327 258.9067 -122401.7024 1705.9713 739.0196 0.0000 30650.8513 -67833.5994 298.4734 -67614.3981 -67630.9791 299.4335 250.7995 280.8473 456140.7251 -31.0394 -30.9082 PRESSURE: 460350 -377.334 403.997 -242.392 143.695 -376.102 -121.839 -389.793 -171.291 -629.921 GPRESSURE: 460350 -423.413 284.42 -269.511 164.625 -324.03 52.1044 -298.849 -147.623 -558.393 PRESSAVG: 460350 23.6218 258.446 292.622 -1.44056 64.1689 -53.1576 117.535 -88.8173 15.8622 GPRESSAVG: 460350 26.219 264.845 291.938 11.4254 64.421 -42.7497 122.268 -86.9169 10.709 ENERGY: 460350 2776.9253 12088.5325 6313.8347 233.1703 -122135.4877 1624.0343 727.5664 0.0000 30454.4517 -67916.9725 296.5609 -67704.3041 -67694.9679 298.3779 -461.1193 -435.2785 456722.8816 34.5510 33.7830 TCL: membrane dimensions at step 209400: {16.7714211529 -15.1641197908} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20818 21124 23452 23473 23800 25804 25921 26512 26593 27235 27916 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40900 41395 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 5113 5662 9906 9939 10098 10188 10350 10455 10461 10545 10614 10617 10680 10698 10818 10821 14931 14949 14994 15057 15066 15288 15357 15387 15471 15522 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38677 39643 39829 40090 40264 43438 43846 43858 45319 46924 TCL: Reassign waters to push at step: 209400 PRESSURE: 460400 294.699 7.57043 -28.8487 -141.71 181.046 -22.3359 -89.5843 -205.424 -345.137 GPRESSURE: 460400 261.944 210.927 173.886 -90.1944 94.4514 -105.653 -164.642 -318.824 -211.672 PRESSAVG: 460400 -8.90676 187.036 76.6605 28.285 -9.36375 56.7236 14.1043 -101.332 -58.5437 GPRESSAVG: 460400 -3.7652 179.688 64.2741 24.0487 -22.5973 49.8527 21.1154 -94.7589 -49.7195 ENERGY: 460400 2770.1139 11941.2962 6309.2252 254.5439 -122246.2634 1567.5938 726.4053 0.0000 30876.9910 -67800.0941 300.6755 -67585.4474 -67582.9019 299.1390 43.5358 48.2411 455792.5942 -25.6047 -25.3607 PRESSURE: 460450 332.606 33.1831 87.8272 -124.07 154.23 480.049 107.538 212.313 -156.974 GPRESSURE: 460450 399.522 18.3361 82.0986 -63.8975 185.792 336.461 207.603 79.5499 -177.319 PRESSAVG: 460450 32.5483 162.633 146.406 -13.2341 13.6915 161.684 75.4396 -39.7196 -18.1983 GPRESSAVG: 460450 28.0047 171.669 150.188 -8.1565 27.2536 153.707 65.9767 -43.1416 -20.1404 ENERGY: 460450 2773.3316 11924.4783 6326.0796 241.9742 -122398.5461 1734.8059 754.5572 0.0000 30857.4510 -67785.8682 300.4852 -67570.6907 -67568.7396 299.9639 109.9541 135.9981 455380.5964 9.3472 11.7060 TCL: membrane dimensions at step 209500: {16.7427135524 -15.149747144} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 21766 23452 23800 25804 25921 26512 26593 27235 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40900 40939 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5113 5158 5662 9906 9939 10098 10188 10350 10455 10461 10545 10614 10617 10680 10698 10821 14931 14949 14994 15066 15288 15357 15387 15396 15522 16026 16068 16077 19030 19060 19147 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 24229 24979 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38677 39643 40090 40264 43438 43846 43858 45319 46891 46897 46924 TCL: Reassign waters to push at step: 209500 PRESSURE: 460500 -336.446 26.8396 669.027 -15.2488 251.701 -157.401 646.162 -146.783 110.032 GPRESSURE: 460500 -240.666 -10.8585 626.32 -59.7227 136.968 -259.291 591.679 35.5295 225.595 PRESSAVG: 460500 -125.702 75.1913 263.155 12.2793 -23.1595 3.49211 296.263 -139.972 34.3536 GPRESSAVG: 460500 -128.11 63.3827 261.871 9.5174 -23.6851 9.14226 303.528 -154.565 37.8879 TIMING: 460500 CPU: 5891.46, 0.0281286/step Wall: 5891.46, 0.0281286/step, 0.32426 hours remaining, 87771 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460500 2831.0131 11962.1067 6281.0872 218.1818 -122427.6614 1945.6216 717.5545 0.0000 30789.4106 -67682.6860 299.8227 -67467.4287 -67465.5285 300.2070 8.4289 40.6323 455649.5660 -38.1694 -37.9689 PRESSURE: 460550 357.159 -246.826 525.805 -293.1 -382.729 -136.544 303.132 114.383 638.606 GPRESSURE: 460550 360.663 -232.36 579.71 -251.097 -367.147 -173.538 180.872 213.661 722.094 PRESSAVG: 460550 72.7333 18.5023 141.218 -23.3348 11.353 7.39544 49.6802 145.52 -50.9988 GPRESSAVG: 460550 79.745 31.6593 140.996 -39.9849 2.67784 5.44178 49.1855 150.493 -48.5075 ENERGY: 460550 2725.3938 11937.3208 6311.8558 248.0348 -122577.9893 1909.4478 742.1987 0.0000 30815.2364 -67888.5012 300.0742 -67670.8455 -67676.0878 300.0893 204.3453 238.5366 454858.4222 11.0291 11.3051 TCL: membrane dimensions at step 209600: {16.7447051814 -15.1661706832} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15240 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 23452 23800 25804 25921 26512 26593 27235 27940 28159 28291 28984 30702 30945 34621 34717 36642 40486 40900 40939 41395 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 5113 5158 5200 5662 5809 9906 9939 10098 10188 10350 10455 10461 10545 10614 10617 10680 10698 10821 14931 14949 14955 14994 15288 15357 15387 15396 15522 15849 15876 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 40090 40264 43438 43846 43858 45319 46897 46924 TCL: Reassign waters to push at step: 209600 PRESSURE: 460600 158.023 -567.274 578.788 -533.585 233.669 -138.093 45.4212 -55.0784 328.431 GPRESSURE: 460600 258.599 -541.931 629.266 -399.694 261.485 -175.054 41.7483 -5.32494 313.183 PRESSAVG: 460600 104.249 -74.1426 391.651 -86.0511 -19.9204 -130.45 -42.9641 79.0775 5.62929 GPRESSAVG: 460600 101.933 -78.8101 390.508 -83.3643 -12.1296 -130.243 -47.7804 85.3633 8.74809 ENERGY: 460600 2766.5061 11878.3821 6320.3301 249.9265 -122285.5326 1853.3909 737.1806 0.0000 30697.4046 -67782.4115 298.9267 -67568.8245 -67561.8037 299.1998 240.0411 277.7558 455254.4628 29.9859 32.8505 PRESSURE: 460650 -573.125 -158.995 324.486 34.0513 -137.368 210.58 75.1666 -137.427 -9.39415 GPRESSURE: 460650 -555.585 -205.627 239.038 -4.76491 -176.53 197.828 -51.193 -125.373 52.6071 PRESSAVG: 460650 76.3179 -175.525 390.797 -17.2762 -14.0817 -2.52788 -35.328 -185.186 11.5621 GPRESSAVG: 460650 79.4353 -191.275 393.943 -4.95806 -11.2871 -6.82474 -32.8388 -186.853 10.7021 ENERGY: 460650 2765.9456 11935.5169 6264.9125 259.0559 -122297.0839 1659.3466 737.5933 0.0000 30768.7017 -67906.0114 299.6210 -67692.1153 -67686.3888 299.6391 -239.9624 -226.5029 456115.3951 24.5994 26.2834 TCL: membrane dimensions at step 209700: {16.7018108068 -15.1828958525} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 4882 5020 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 22450 23452 23800 25804 25921 26593 26704 26974 27235 27940 28159 28291 28984 30702 30945 34621 34717 36642 40486 40900 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5113 5158 5200 5662 5809 9855 9906 9939 10098 10188 10350 10455 10545 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 38833 39643 39829 39946 40090 40264 43438 43846 43858 45094 45319 45439 46891 46897 46924 TCL: Reassign waters to push at step: 209700 PRESSURE: 460700 -71.4531 -59.6787 -104.958 11.0824 219.948 343.387 87.2333 -124.607 476.423 GPRESSURE: 460700 -38.1744 24.8294 -102.795 80.3014 80.4732 298.666 96.5986 -32.2206 588.099 PRESSAVG: 460700 18.5767 -61.4927 -67.6144 141.254 125.642 364.497 -87.6752 -107.436 18.3103 GPRESSAVG: 460700 19.5151 -62.2923 -73.0891 138.552 123.794 366.082 -85.8657 -111.97 20.3547 ENERGY: 460700 2739.3481 12005.8150 6213.2690 241.5837 -122308.5908 1787.1526 715.5618 0.0000 30639.0527 -67966.8077 298.3585 -67752.6587 -67750.4784 298.8236 208.3057 210.1327 456242.6382 54.1762 54.5547 PRESSURE: 460750 -187.042 120.061 -12.313 -4.21147 -177.572 191.025 186.898 -227.66 105.042 GPRESSURE: 460750 -201.909 326.377 -52.8785 -87.9549 -131.92 211.775 190.658 -297.448 188.213 PRESSAVG: 460750 59.5396 215.806 -158.221 176.174 -29.5405 361.098 120.474 -82.5461 33.5098 GPRESSAVG: 460750 55.1201 226.434 -154.829 175.538 -23.5939 375.178 116.756 -83.2444 33.9558 ENERGY: 460750 2757.1317 12065.0079 6319.8484 248.7278 -122234.7610 1627.5169 746.2038 0.0000 30539.6227 -67930.7017 297.3903 -67713.7996 -67723.2667 298.4222 -86.5238 -48.5386 455600.4275 21.1696 21.8273 TCL: membrane dimensions at step 209800: {16.6832548311 -15.1447669531} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 23452 23800 25804 25921 26593 26704 26974 27235 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5113 5158 5200 5662 5809 9906 9939 10098 10188 10350 10455 10461 10545 10596 10614 10617 10647 10680 10698 10821 14931 14949 14955 14994 15066 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 38833 39643 39829 40090 40264 43627 43846 43858 45094 45319 45439 46891 46924 TCL: Reassign waters to push at step: 209800 PRESSURE: 460800 -238.445 -80.4036 -28.8281 -315 -129.888 530.323 55.2576 398.352 -22.9486 GPRESSURE: 460800 -161.866 -88.9305 16.0889 -421.09 -129.18 334.569 -85.121 240.33 -2.67521 PRESSAVG: 460800 -125.529 134.061 -101.578 -64.1637 -15.5127 319.341 56.341 -2.07144 86.6264 GPRESSAVG: 460800 -124.91 124.377 -89.1701 -61.212 -15.8212 310.927 47.3077 -6.07814 86.7709 ENERGY: 460800 2784.3701 11955.8962 6306.8860 254.9278 -122580.6308 1907.1985 742.1717 0.0000 30722.4819 -67906.6985 299.1709 -67692.0540 -67690.9434 298.6433 -130.4270 -97.9071 455259.9234 -18.1386 -17.9867 PRESSURE: 460850 589.744 -121.099 -55.8391 -133.528 260.464 -500.911 -87.6893 -260.547 296.919 GPRESSURE: 460850 604.969 -99.9338 113.003 -166.435 252.03 -456.327 -24.6768 -121.944 282.181 PRESSAVG: 460850 20.7015 -10.5989 152.428 -135.129 -77.1444 -219.977 175.119 -192.134 -44.2091 GPRESSAVG: 460850 11.4943 -6.25942 152.711 -139.258 -71.5435 -223.982 178.688 -178.295 -49.0429 ENERGY: 460850 2643.3176 11927.7005 6336.2260 246.8986 -122450.6740 1820.4965 729.1181 0.0000 30740.7776 -68006.1392 299.3491 -67788.1625 -67799.6455 299.0471 382.3755 379.7266 455551.3359 -33.5507 -36.3640 TCL: membrane dimensions at step 209900: {16.6537160405 -15.091208745} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 23452 23473 23800 25804 25921 26593 26974 27916 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 5113 5158 5662 5809 9855 9906 9939 10098 10188 10350 10455 10545 10596 10614 10617 10647 10680 10698 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43846 43858 45094 45319 46891 46897 46924 TCL: Reassign waters to push at step: 209900 PRESSURE: 460900 -322.747 -152.707 23.3642 -6.09344 20.9993 -13.0785 50.2769 179.138 729.857 GPRESSURE: 460900 -140.477 -76.357 -6.44455 -6.07936 -70.738 -5.22414 55.6339 226.993 728.768 PRESSAVG: 460900 -24.9392 -179.505 188.939 -101.281 -71.4491 -189.839 179.333 21.5309 -23.2404 GPRESSAVG: 460900 -20.555 -179.754 183.405 -99.0981 -81.1123 -186.325 193.322 14.5991 -17.1878 ENERGY: 460900 2790.3614 11991.0669 6236.0743 247.6938 -122302.7051 1725.7937 726.6670 0.0000 30511.4105 -68073.6376 297.1155 -67860.8897 -67852.1999 298.0605 142.7030 172.5177 455082.5240 -39.8762 -39.6184 PRESSURE: 460950 244.837 176.366 -14.7626 273.836 -176.044 126.857 98.7565 242.959 -21.9682 GPRESSURE: 460950 343.603 243.37 -14.9556 185.493 -85.2605 -67.4008 87.0669 273.466 -118.893 PRESSAVG: 460950 51.5172 -131.184 -45.1092 20.0651 87.6521 17.8402 -9.5161 140.612 6.50677 GPRESSAVG: 460950 64.7379 -129.871 -69.3749 17.3442 83.724 14.6209 -10.6815 141.301 -3.8977 ENERGY: 460950 2748.4537 11959.2965 6275.1734 228.1970 -122374.0618 1853.3603 737.7240 0.0000 30452.4185 -68119.4385 296.5411 -67905.5538 -67900.6865 298.1631 15.6085 46.4831 456021.2770 48.5587 48.1881 TCL: membrane dimensions at step 210000: {16.6098050236 -15.092540637} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19390 19711 19822 19981 20485 20818 21124 21874 23452 23473 23800 25804 25921 26512 26593 26974 27235 27916 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4681 4702 4771 4777 4855 5113 5158 5662 5809 9855 9906 9939 10098 10188 10350 10455 10509 10545 10614 10617 10680 10698 10821 14931 14949 14994 15066 15288 15357 15387 15396 15522 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43438 43846 43858 45094 45319 46897 46924 TCL: Reassign waters to push at step: 210000 PRESSURE: 461000 75.6077 53.89 -390.679 55.7864 -400.637 -571.757 -253.223 109.492 461.965 GPRESSURE: 461000 117.183 -53.1486 -244.49 -26.6796 -373.091 -728.463 -117.388 153.657 467.943 PRESSAVG: 461000 -11.8393 1.72139 -155.518 28.3573 -52.6498 -341.163 12.3223 47.285 4.28114 GPRESSAVG: 461000 -19.7949 1.33393 -141.564 22.3858 -41.1403 -337.551 10.8783 39.457 2.46135 TIMING: 461000 CPU: 5905.52, 0.0281268/step Wall: 5905.52, 0.0281268/step, 0.320333 hours remaining, 87949 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 461000 2723.3550 12043.6468 6312.5300 258.2972 -122551.7036 1707.6038 709.6578 0.0000 30716.2455 -68080.3675 299.1102 -67865.8933 -67865.9075 297.8522 45.6454 70.6783 455226.2719 -20.0693 -19.4913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 461000 WRITING COORDINATES TO DCD FILE AT STEP 461000 WRITING COORDINATES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 461050 288.841 -371.279 170.028 -308.067 58.6838 -74.9606 26.7324 575.268 282.154 GPRESSURE: 461050 355.855 -431.017 200.467 -180.694 95.9601 -35.9347 -144.42 628.264 303.637 PRESSAVG: 461050 130.578 -90.6045 94.5461 -100.046 -22.3885 -436.668 153.362 238.886 30.5008 GPRESSAVG: 461050 123.111 -87.7998 90.7897 -95.1493 -25.6636 -439.018 157.422 245.496 41.3281 ENERGY: 461050 2820.2672 12090.6958 6343.4666 254.2121 -122644.3627 1833.6622 710.6724 0.0000 30587.2226 -68004.1639 297.8538 -67787.8717 -67796.9740 298.6664 209.8933 251.8174 455224.4727 46.2302 46.2584 TCL: membrane dimensions at step 210100: {16.5913732461 -15.1029969696} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14880 14925 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 22450 23473 23800 25804 25921 26512 26593 26974 27235 27916 27940 28144 28159 28291 28984 30702 30945 32819 34621 34717 36642 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5113 5158 5587 5662 5809 9855 9906 9939 10098 10188 10350 10353 10455 10461 10509 10545 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19633 19678 19744 19819 19834 20764 21346 22315 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 39643 39829 39946 40090 40264 43438 43846 43858 45094 45319 46897 TCL: Reassign waters to push at step: 210100 PRESSURE: 461100 -208.047 -208.697 89.1629 -178.594 -305.468 -246.675 -142.053 163.4 -153.068 GPRESSURE: 461100 -238.707 -253.821 -41.4557 -215.005 -192.503 -262.889 -128.886 223.833 -176.274 PRESSAVG: 461100 -82.3934 -65.0741 100.928 23.0034 -54.2889 -346.723 -107.029 171.864 23.585 GPRESSAVG: 461100 -78.5955 -59.6286 97.5652 25.0104 -46.7282 -347.205 -114.784 167.538 20.3694 ENERGY: 461100 2725.1518 12015.8819 6334.1085 243.5516 -122587.0065 1801.9330 742.5474 0.0000 30814.4585 -67909.3739 300.0666 -67696.2147 -67691.4704 299.7047 -222.1944 -202.4945 456856.1149 -37.6991 -34.9848 PRESSURE: 461150 255.405 149.47 -32.639 185.484 -179.911 -11.9573 -161.278 -174.616 414.198 GPRESSURE: 461150 324.459 220.754 9.47623 184.138 -220.4 49.8922 -161.995 -290.946 424.496 PRESSAVG: 461150 4.58547 -31.4501 85.5732 3.69784 56.8995 -225.043 -63.7223 -74.2407 29.079 GPRESSAVG: 461150 6.90719 -40.7169 88.9798 -3.08389 48.7889 -220.188 -52.907 -69.8181 33.1869 ENERGY: 461150 2798.0544 12030.2705 6301.1910 267.5097 -122365.8445 1857.0679 740.3552 0.0000 30552.4038 -67818.9920 297.5147 -67599.6528 -67614.0542 298.8172 163.2309 176.1850 456009.4496 30.1880 29.6277 TCL: membrane dimensions at step 210200: {16.6160597854 -15.0954273857} TCL: Waters to push Up: 4453 4456 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5815 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 14871 14925 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19390 19711 19822 19981 20485 21124 21874 23452 23473 23800 25804 26512 26593 27235 27916 27940 28159 28291 28984 30702 30867 30945 34717 36642 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 5113 5158 5587 5662 5809 9855 9906 9909 9939 10098 10188 10350 10383 10455 10461 10509 10545 10617 10647 10680 10698 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19678 19744 19819 19834 20764 21346 22315 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 39643 39829 39946 40090 40264 43438 43846 43858 45094 45319 46897 46924 TCL: Reassign waters to push at step: 210200 PRESSURE: 461200 -0.0272476 -136.746 -177.583 -150.669 247.626 218.587 -166.816 -306.849 -515.838 GPRESSURE: 461200 49.3308 -215.32 -157.637 -77.0375 275.544 347.661 -123.921 -176.713 -526.43 PRESSAVG: 461200 42.7086 29.2108 -119.624 -12.4613 1.26844 112.958 -127.31 -294.604 74.6966 GPRESSAVG: 461200 46.2235 22.3043 -114.604 0.516244 6.08125 117.064 -129.934 -307.542 71.312 ENERGY: 461200 2791.1729 12021.5675 6269.3133 256.3001 -122140.9541 1597.6004 719.8481 0.0000 30541.4137 -67943.7381 297.4077 -67728.7744 -67725.0332 298.6340 -89.4129 -67.1850 456733.7927 39.5579 41.2056 PRESSURE: 461250 -110.757 -130.403 -249.306 -97.1552 98.138 417.084 -188.711 102.93 32.7731 GPRESSURE: 461250 -40.5137 -122.166 -408.414 -129.634 44.6049 428.131 -78.3895 253.229 101.956 PRESSAVG: 461250 -74.0075 -13.1485 25.4763 -32.4083 -83.0898 384.858 74.111 -97.1227 40.2182 GPRESSAVG: 461250 -76.6239 -3.63704 17.3886 -39.4184 -76.9806 383.757 70.3972 -82.0313 34.4562 ENERGY: 461250 2743.4944 12030.3557 6291.8698 252.7399 -122290.5827 1633.3136 728.2891 0.0000 30633.4213 -67977.0991 298.3037 -67761.7930 -67763.7322 298.6298 6.7181 35.3491 456868.7737 -38.9597 -39.7161 TCL: membrane dimensions at step 210300: {16.6346876383 -15.0663784008} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19390 19711 19822 19981 20485 20539 21124 23452 23473 23800 25804 25921 26512 26593 26974 27235 27916 27940 28159 28291 28984 30702 30945 34621 34717 36642 40486 40900 40939 42904 43003 45778 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5113 5158 5200 5662 5809 9855 9906 9909 9939 10098 10188 10350 10383 10461 10509 10545 10614 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19450 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24979 26746 27346 27514 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 40090 40264 43438 43846 43858 45094 45319 46924 TCL: Reassign waters to push at step: 210300 PRESSURE: 461300 -45.122 234.428 -188.359 232.105 716.173 353.659 29.1189 139.912 773.509 GPRESSURE: 461300 63.6125 178.133 -367.623 124.729 719.937 252.15 49.7566 -83.8676 731.368 PRESSAVG: 461300 -79.3115 137.832 -59.746 178.698 30.0857 164.195 115.695 -47.1535 -91.6977 GPRESSAVG: 461300 -70.4927 131.523 -55.5611 182.369 23.8575 166.614 115.146 -62.0116 -90.6166 ENERGY: 461300 2740.0570 11994.6185 6325.7576 256.9154 -122630.5658 1923.1733 746.4128 0.0000 30708.2038 -67935.4273 299.0319 -67717.3249 -67732.1526 298.4508 481.5200 504.9723 455753.5183 -46.9745 -45.7506 PRESSURE: 461350 -31.1277 -41.6972 -186.571 -224.845 358.389 -68.1695 70.1086 -209.474 144.057 GPRESSURE: 461350 -23.4317 -94.2485 -54.5286 -98.2143 384.268 -89.6478 182.31 89.3173 222.771 PRESSAVG: 461350 26.1109 28.607 -4.06301 -73.0543 19.4686 128.592 217.366 -69.4546 -17.1846 GPRESSAVG: 461350 26.0679 24.5306 -20.2077 -79.6418 22.3724 117.039 232.03 -58.8925 -20.8151 ENERGY: 461350 2718.6516 11995.9615 6342.0022 264.1479 -122583.4905 1967.2451 746.3117 0.0000 30700.8188 -67848.3517 298.9600 -67633.5634 -67631.9527 298.6225 157.1062 194.5359 456367.0814 9.4650 9.2084 TCL: membrane dimensions at step 210400: {16.6212642417 -15.119723752} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19390 19711 19822 19981 20485 20539 20818 21124 23452 23473 23800 25804 25921 26512 26593 26974 27235 27916 27940 28159 28291 28984 30702 30945 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5113 5158 5200 5662 5809 9855 9906 9939 10098 10188 10350 10455 10461 10509 10545 10596 10614 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19450 19558 19627 19633 19678 19744 19819 19834 20764 21346 22315 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43438 43846 43858 45319 45439 46891 46924 TCL: Reassign waters to push at step: 210400 PRESSURE: 461400 -338.275 -394.307 170.435 -476.386 -245.42 355.387 294.028 16.6307 -27.2886 GPRESSURE: 461400 -303.062 -460.141 149.294 -324.831 -181.311 319.687 470.534 -42.4713 -74.6145 PRESSAVG: 461400 20.022 -212.933 -14.6977 -353.112 45.4856 170.845 205.879 17.7794 -86.0517 GPRESSAVG: 461400 19.3201 -197.947 -3.70601 -343.787 45.4957 171.972 195.043 29.8252 -78.6847 ENERGY: 461400 2720.0215 12075.0408 6334.1945 261.2039 -122562.6191 1829.5689 749.0434 0.0000 30703.0169 -67890.5291 298.9814 -67676.2413 -67671.4854 299.8347 -203.6611 -186.3292 457062.6131 -6.8481 -4.6230 PRESSURE: 461450 -730.721 -732.978 52.2978 -509.698 46.743 205.224 438.287 63.0272 313.856 GPRESSURE: 461450 -667.729 -704.548 139.131 -494.073 37.1445 106.571 402.759 66.5643 274.196 PRESSAVG: 461450 -14.8989 -437.967 -57.7109 -355.024 39.7167 257.059 193.052 -61.7464 84.6315 GPRESSAVG: 461450 -26.6214 -447.064 -63.4567 -357.248 42.8058 259.489 196.183 -75.2218 83.6638 ENERGY: 461450 2803.2869 11973.0015 6222.6431 257.3073 -122208.3874 1688.6944 735.8113 0.0000 30714.5736 -67813.0693 299.0939 -67598.7117 -67595.1809 298.2307 -123.3740 -118.7962 457099.6874 36.4831 33.2827 TCL: membrane dimensions at step 210500: {16.5741903346 -15.1108916911} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 4882 5020 5086 5215 5218 5284 5416 5482 5713 5740 5815 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19390 19711 19822 19981 20209 20485 20539 21124 23452 23473 23800 25804 25921 26512 26593 26974 27916 27940 28159 28291 28984 30702 30867 30945 32819 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5113 5200 5662 9855 9906 9939 10098 10188 10350 10383 10455 10461 10509 10545 10596 10617 10680 10698 10821 10896 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43846 43858 45094 45319 45439 46891 46924 TCL: Reassign waters to push at step: 210500 PRESSURE: 461500 253.556 -7.23574 -309.945 108.108 -167.608 -269.777 53.8619 31.0975 -234.515 GPRESSURE: 461500 366.136 -15.0588 -357.838 52.9848 -188.097 -174.755 -69.4573 212.818 -246.537 PRESSAVG: 461500 -66.5731 -362.189 -166.922 -168.931 23.2912 -208.495 201.372 -109.03 20.0462 GPRESSAVG: 461500 -65.7414 -351.31 -176.927 -178.589 22.5481 -201.152 198.277 -108.637 16.9034 TIMING: 461500 CPU: 5919.57, 0.0280912/step Wall: 5919.57, 0.0280912/step, 0.316026 hours remaining, 87823 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 461500 2713.5943 12070.5191 6258.9302 256.0280 -122396.7688 1710.2216 715.5030 0.0000 30770.5707 -67901.4017 299.6392 -67684.0711 -67691.4717 299.0959 -49.5225 -22.8325 457179.9103 -7.7452 -8.7633 PRESSURE: 461550 -2.12957 393.942 -145.195 72.1193 -151.419 -507.867 -217.208 -252.536 106.413 GPRESSURE: 461550 50.4124 519.852 -43.2656 49.5608 4.59183 -468.946 -278.028 -144.354 4.01038 PRESSAVG: 461550 39.1651 165.099 -192.504 46.1598 102.419 -260.236 -18.9776 -1.17457 80.9443 GPRESSAVG: 461550 41.4065 153.48 -187.22 53.1476 100.032 -265.189 -18.8119 8.9968 80.9869 ENERGY: 461550 2748.9832 12033.7689 6312.5398 247.6327 -122387.1107 1829.9566 730.2587 0.0000 30557.2235 -67926.7472 297.5617 -67711.5154 -67712.9744 298.9314 -15.7117 19.6715 457301.2034 74.1762 74.1418 TCL: membrane dimensions at step 210600: {16.6045517259 -15.1146284498} TCL: Waters to push Up: 4453 4456 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15240 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19390 19711 19822 19981 21124 22450 23452 23473 23800 25804 25921 26512 26593 26974 26977 27235 27916 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5113 5662 5809 9855 9906 9939 10098 10350 10383 10455 10461 10509 10545 10590 10596 10614 10617 10680 10698 10818 10821 14931 14949 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 38833 39643 39829 39946 40090 40264 43846 43858 45094 45319 45439 46891 46897 46924 TCL: Reassign waters to push at step: 210600 PRESSURE: 461600 396.3 432.437 298.343 95.0247 -129.949 -199.692 53.9738 -135.874 -185.314 GPRESSURE: 461600 375.371 440.193 229.798 120.288 -72.7562 -37.78 66.4883 -169.553 -149.916 PRESSAVG: 461600 -166.525 350.091 -89.5304 1.15994 15.2275 -257.96 -264.785 -104.996 -68.8694 GPRESSAVG: 461600 -166.478 350.847 -95.5964 -7.56569 22.0584 -253.323 -266.525 -117.212 -65.4643 ENERGY: 461600 2788.7729 11964.4181 6261.0448 242.2289 -122654.9532 2008.2014 734.6992 0.0000 30770.0817 -67885.5063 299.6344 -67668.6140 -67679.6157 298.6496 27.0123 50.8996 456860.9536 -73.3888 -69.9612 PRESSURE: 461650 253.113 -428.835 199.03 -614.832 -93.0273 21.7505 -25.0132 183.525 181.347 GPRESSURE: 461650 338.473 -166.452 242.308 -577.964 -75.5288 -117.286 -107.506 260.118 99.2515 PRESSAVG: 461650 71.39 39.3617 76.7365 -192.069 7.07641 -288.305 -180.032 -68.4251 76.7101 GPRESSAVG: 461650 76.0109 49.5447 93.059 -187.759 4.11004 -290.26 -189.126 -73.8559 79.755 ENERGY: 461650 2809.5190 11845.9363 6301.2950 244.7155 -122571.1172 1874.3877 733.5066 0.0000 30919.2936 -67842.4635 301.0875 -67627.1820 -67630.9948 299.8725 113.8109 120.7318 455825.5845 51.7255 53.2920 TCL: membrane dimensions at step 210700: {16.6073304971 -15.085045711} TCL: Waters to push Up: 4453 4456 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19981 20485 20539 20818 21124 21874 22450 23452 23473 23800 25804 25921 26512 26593 26974 26977 27235 27916 27940 28159 28291 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5113 5662 5809 9855 9906 9939 10098 10188 10350 10383 10455 10461 10545 10590 10596 10614 10617 10680 10698 10821 14931 14949 14994 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 24229 24979 26746 27346 27514 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 38833 39643 39829 39946 40090 40264 43438 43846 43858 45094 45319 45439 46891 46897 46924 TCL: Reassign waters to push at step: 210700 PRESSURE: 461700 65.0139 -239.993 495.798 -217.505 255.622 -146.173 420.381 -134.757 -531.43 GPRESSURE: 461700 34.1112 -389.9 456.089 -231.782 355.398 -208.545 446.844 -18.8122 -603.089 PRESSAVG: 461700 -63.1236 -147.683 387.736 -215.599 18.6947 -232.362 225.959 -138.842 -5.10691 GPRESSAVG: 461700 -67.7913 -140.922 384.95 -218.344 25.4067 -240.455 234.821 -129.484 -9.90076 ENERGY: 461700 2840.4130 11988.5988 6296.7642 254.4610 -122204.9455 1588.9604 773.8579 0.0000 30685.3593 -67776.5309 298.8094 -67561.4321 -67564.3929 299.0822 -70.2647 -71.1931 456636.3622 -16.5119 -17.4285 PRESSURE: 461750 -584.749 -29.8336 537.433 192.753 -110.532 -72.3844 415.393 -192.962 -417.088 GPRESSURE: 461750 -484.381 -35.4936 395.178 139.295 -255.165 -106.178 401.827 -283.017 -300.416 PRESSAVG: 461750 -42.0702 -224.215 292.75 -85.5837 -23.5241 92.3997 239.261 18.3 -45.2827 GPRESSAVG: 461750 -43.8043 -235.399 289.785 -89.3419 -29.1567 93.0639 242.424 13.4863 -44.0874 ENERGY: 461750 2889.0724 12011.3309 6396.5664 240.4459 -122336.1440 1598.6221 731.9464 0.0000 30744.8053 -67723.3547 299.3883 -67504.7510 -67520.6214 300.3002 -370.7898 -346.6538 456672.0603 -36.9590 -39.0161 TCL: membrane dimensions at step 210800: {16.5741862595 -15.0646687848} TCL: Waters to push Up: 4453 4456 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20209 20485 20539 20545 20818 21124 21334 23452 23473 23800 25804 25921 26512 26593 26974 26977 27235 27916 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 5113 5200 5587 5662 5809 9855 9906 9939 10098 10188 10350 10383 10455 10461 10545 10590 10596 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 38833 39643 39829 39946 40090 40264 43846 43858 45094 45319 45439 46891 46897 46924 TCL: Reassign waters to push at step: 210800 PRESSURE: 461800 2.85276 -12.7949 0.923549 106.592 -52.3675 176.041 26.3722 160.068 1.80572 GPRESSURE: 461800 -4.06098 106.278 86.2007 68.2257 44.3057 248.186 71.8434 222.72 -29.7681 PRESSAVG: 461800 43.8828 -114.104 206.264 157.867 82.3185 150.304 156.104 57.6012 -46.5339 GPRESSAVG: 461800 42.9977 -111.899 204.978 179.948 81.8133 148.783 145.403 66.6787 -45.4768 ENERGY: 461800 2824.6553 11978.7346 6378.2451 233.6171 -122398.9693 1783.0466 729.0059 0.0000 30741.6807 -67729.9840 299.3579 -67510.1109 -67530.9963 300.4213 -15.9030 3.4922 457164.0988 26.5558 26.4447 PRESSURE: 461850 341.645 -5.84932 -302.008 -108.765 293.102 -58.5182 -326.437 97.5248 410.011 GPRESSURE: 461850 364.315 -87.9403 -312.776 -81.3483 269.211 13.7754 -233.7 77.6009 463.361 PRESSAVG: 461850 -32.9859 185.66 -231.178 185.653 -46.202 14.2509 -219.091 100.879 7.51475 GPRESSAVG: 461850 -40.2378 177.482 -233.655 171.534 -40.852 31.3823 -212.859 77.2872 0.695068 ENERGY: 461850 2751.7647 11864.6827 6275.4207 255.6830 -122447.7611 1834.6299 716.3043 0.0000 31003.8383 -67745.4375 301.9107 -67534.4404 -67518.3868 300.2779 348.2525 365.6292 456680.6220 -23.8910 -26.7983 TCL: membrane dimensions at step 210900: {16.5659758787 -15.0824689144} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 20818 21124 21766 22450 23452 23473 23800 25804 25921 26512 26593 26974 26977 27916 27940 28159 28291 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 5113 5200 5662 5809 9855 9906 9939 10098 10188 10350 10383 10455 10461 10509 10545 10590 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43858 45094 45319 45439 46897 46924 TCL: Reassign waters to push at step: 210900 PRESSURE: 461900 -249.078 52.2954 -268.846 -265.331 138.1 95.4956 -192.191 134.86 -295.912 GPRESSURE: 461900 -224.928 -49.5422 -277.381 -208.429 187.164 26.6462 -199.839 100.883 -257.009 PRESSAVG: 461900 -48.3576 191.88 -136.777 -22.8845 -15.7602 37.6481 -35.274 114.445 -9.02097 GPRESSAVG: 461900 -36.857 197.412 -140.539 -27.9511 -21.2193 24.3771 -35.2702 117.305 -8.71828 ENERGY: 461900 2770.2964 12012.5011 6307.9717 246.7534 -122239.1668 1672.4163 732.7763 0.0000 30753.1807 -67743.2708 299.4699 -67531.6911 -67518.9927 299.7354 -135.6303 -98.2577 458271.2441 -24.3796 -22.2649 PRESSURE: 461950 -54.7325 424.647 331.755 84.9144 -123.278 -184.233 31.7739 56.4404 510.527 GPRESSURE: 461950 -10.0733 176.312 250.362 16.0481 -98.1084 -42.6499 58.0821 4.55835 566.655 PRESSAVG: 461950 66.5109 134.642 117.495 -224.927 -68.5542 -27.1627 29.112 55.8882 -133.001 GPRESSAVG: 461950 58.4135 126.602 125.527 -218.478 -59.722 -19.8383 22.5655 58.9794 -129.869 ENERGY: 461950 2770.0047 12100.5071 6302.4547 228.9735 -122382.0912 1827.8843 771.2210 0.0000 30618.9147 -67762.1312 298.1624 -67543.2098 -67559.0328 298.6203 110.8388 152.8243 457628.0990 -45.0148 -43.7258 TCL: membrane dimensions at step 211000: {16.5728325925 -15.1013670107} TCL: Waters to push Up: 4453 4456 4501 4564 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19981 20485 20545 21124 21766 22450 23452 23473 23800 25804 26512 26593 26974 26977 27235 27940 28159 28291 28984 30702 30867 30945 32819 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5662 9855 9906 9909 9939 10098 10188 10350 10383 10455 10461 10545 10590 10596 10617 10680 10698 10821 10896 14931 14949 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39829 39946 40090 40264 43858 45094 45319 45439 46891 46897 46924 TCL: Reassign waters to push at step: 211000 PRESSURE: 462000 -139.203 290.433 388.97 453.454 -48.5181 -174.572 164.508 2.75461 -273.789 GPRESSURE: 462000 -21.4877 356.359 401.214 362.361 -76.5386 -218.697 181.894 -92.0174 -266.036 PRESSAVG: 462000 -66.1942 99.7309 463.569 5.67834 -96.6821 -455.947 140.447 -213.315 2.92216 GPRESSAVG: 462000 -65.152 111.978 447.106 -8.8171 -98.7785 -456.307 149.252 -216.494 4.56444 TIMING: 462000 CPU: 5933.59, 0.0280321/step Wall: 5933.59, 0.0280321/step, 0.311468 hours remaining, 87929 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 462000 2735.2593 12161.3196 6303.2834 258.5711 -122265.3603 1628.8808 760.2714 0.0000 30615.8412 -67801.9336 298.1325 -67585.1120 -67592.1214 299.5029 -153.8368 -121.3541 456561.7979 -53.3181 -53.1220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 462000 WRITING COORDINATES TO DCD FILE AT STEP 462000 WRITING COORDINATES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 462050 -123.515 -184.523 217.263 278.177 -72.8633 321.982 365.74 249.205 -804.237 GPRESSURE: 462050 -186.991 -242.476 314.157 345.082 29.8183 405.619 212.452 260.931 -784.1 PRESSAVG: 462050 -50.9879 -148.617 160.157 217.532 34.6799 -68.4848 112.742 -0.231077 -87.5282 GPRESSAVG: 462050 -51.5731 -164.939 157.103 227.187 38.9201 -71.0469 105.694 5.99226 -86.6371 ENERGY: 462050 2741.4461 11981.9899 6346.0380 250.6876 -122417.1105 1723.5779 733.0723 0.0000 30953.8226 -67686.4760 301.4237 -67475.6428 -67462.1436 299.4323 -333.5385 -313.7574 456271.0829 -34.6121 -33.0967 TCL: membrane dimensions at step 211100: {16.6074566871 -15.1714345959} TCL: Waters to push Up: 4453 4456 4501 4564 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15264 15345 15462 15633 15804 15828 15870 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19981 20485 20539 20545 21124 21334 23452 23473 23800 25804 25921 26512 26593 26974 26977 27916 27940 28159 28291 28984 30702 30945 32819 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4948 5113 5158 5200 5662 9855 9906 9909 9939 10098 10188 10350 10455 10461 10545 10590 10617 10680 10698 10821 14931 14949 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24487 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 39643 39829 39946 40090 40264 43846 43858 45094 45319 45439 46891 46897 46924 TCL: Reassign waters to push at step: 211100 PRESSURE: 462100 -445.751 -54.4664 -464.102 174.882 -261.17 2.67245 -142.123 -450.397 -223.938 GPRESSURE: 462100 -449.244 -157.776 -516.172 228.43 -163.921 -112.284 -197.266 -551.276 -270.774 PRESSAVG: 462100 -101.965 -107.585 -9.72671 286.321 -82.733 118.909 253.305 -190.335 -22.2333 GPRESSAVG: 462100 -104.572 -100.736 -9.1332 292.358 -82.0231 117.404 246.717 -189.121 -21.3682 ENERGY: 462100 2832.0815 11928.4100 6319.8730 255.0519 -122273.0027 1765.7631 739.7866 0.0000 30700.7702 -67731.2663 298.9595 -67520.1179 -67505.1876 299.6133 -310.2865 -294.6464 456681.4784 -68.9772 -69.3212 PRESSURE: 462150 -126.525 60.7222 264.576 -306.503 -145.084 352.841 261.597 37.8589 104.386 GPRESSURE: 462150 -15.821 96.7104 229.797 -286.27 -206.095 275.252 248.225 26.061 119.34 PRESSAVG: 462150 3.61778 67.5689 -34.9618 0.94787 47.0301 164.979 122.544 -248.736 58.3107 GPRESSAVG: 462150 6.70122 72.9286 -25.1451 1.32615 44.7029 172.804 131.336 -247.266 58.4287 ENERGY: 462150 2854.0635 12025.1333 6339.6450 237.1697 -122390.0895 1833.2842 756.6871 0.0000 30677.0560 -67667.0506 298.7286 -67450.3427 -67460.2550 299.1525 -55.7412 -34.1917 456137.8686 36.3195 36.6109 TCL: membrane dimensions at step 211200: {16.6157503908 -15.2214105362} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19981 20485 20545 21124 21766 23452 23473 23800 25804 25921 26512 26977 27235 27916 27940 28159 28291 28984 30702 30867 30945 32819 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5662 9855 9906 9909 9939 10098 10188 10350 10455 10461 10545 10590 10617 10680 10698 10818 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19678 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 39643 39829 39946 40090 40264 43846 43858 45094 45439 46891 46897 46924 TCL: Reassign waters to push at step: 211200 PRESSURE: 462200 703.825 271.63 -245.424 -350.766 -243.651 237.523 -320.301 19.9135 -220.831 GPRESSURE: 462200 722.577 269.994 -364.17 -455.386 -135.649 325.571 -276.028 -78.5268 -276.854 PRESSAVG: 462200 35.9806 378.566 10.3109 -160.227 28.7475 102.799 -41.4435 -193.487 -69.6832 GPRESSAVG: 462200 39.1041 379.253 2.48913 -154.347 27.9218 99.3319 -48.4834 -197.083 -62.6977 ENERGY: 462200 2783.5142 12018.3777 6334.8042 267.2681 -122549.7452 1949.6441 766.2534 0.0000 30827.1601 -67602.7234 300.1903 -67388.4593 -67386.7775 299.6494 79.7811 103.3577 455833.6465 -1.6517 1.4428 PRESSURE: 462250 -683.367 119.422 -214.413 -162.271 324.122 -171.035 -246.243 -10.7968 -344.627 GPRESSURE: 462250 -545.877 172.835 -5.1331 -117.702 219.063 -257.564 -173.842 61.8893 -311.417 PRESSAVG: 462250 78.2023 407.841 -26.8921 -107.044 65.7166 -63.7029 -97.584 -111.825 29.3813 GPRESSAVG: 462250 75.0174 406.158 -19.009 -113.527 70.2625 -59.2366 -87.0053 -110.568 25.8207 ENERGY: 462250 2720.5464 12122.8290 6334.3840 259.1967 -122172.3078 1643.1222 734.6630 0.0000 30774.6475 -67582.9190 299.6789 -67366.2389 -67371.8755 300.4137 -234.6238 -212.7437 457131.8099 57.7667 57.0335 TCL: membrane dimensions at step 211300: {16.5617073593 -15.273937802} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 9852 9858 9882 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19390 19711 19981 20485 20539 21124 23452 23473 23800 25804 26512 26593 26974 26977 27235 27916 27940 28159 28291 28984 30702 30945 32819 34717 36642 40486 40900 40939 41395 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4948 5113 5200 5662 5809 9855 9906 9939 10098 10350 10455 10461 10545 10590 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 39643 39829 39946 40090 40264 43846 43858 45094 45439 46891 46897 46924 TCL: Reassign waters to push at step: 211300 PRESSURE: 462300 215.077 -45.9043 352.83 103.707 -64.1277 -31.1733 419.602 237.679 -311.468 GPRESSURE: 462300 254.808 -24.8412 190.108 -26.1215 -84.8677 63.8913 339.432 276.443 -230.986 PRESSAVG: 462300 -78.5228 -16.2827 -64.2415 -84.5668 77.9479 -130.912 5.15492 123.173 150.772 GPRESSAVG: 462300 -76.6599 -12.3507 -61.9854 -86.8232 61.9875 -130.982 0.0293091 123.026 155.038 ENERGY: 462300 2719.4851 11919.0169 6293.3195 236.2426 -121859.8370 1583.7834 782.8441 0.0000 30716.6323 -67608.5131 299.1140 -67393.0197 -67394.6388 298.9292 -53.5063 -20.3484 457405.3747 50.0657 46.7884 PRESSURE: 462350 -550.453 -255.516 -0.462523 8.24367 138.788 -114.265 -180.18 -48.0248 485.907 GPRESSURE: 462350 -457.678 -318.784 106.159 -12.2761 198.37 57.8086 -188.101 -114.261 451.42 PRESSAVG: 462350 17.1983 -219.307 109.193 39.4136 -39.7186 -86.0864 20.4494 56.4743 15.7396 GPRESSAVG: 462350 15.8767 -226.152 107.89 35.3161 -34.4299 -76.0935 7.31048 53.1076 16.6183 ENERGY: 462350 2820.3983 12048.3565 6268.8204 258.1532 -122086.0063 1781.7704 731.1297 0.0000 30638.4768 -67538.9010 298.3529 -67324.4755 -67323.2479 298.8831 24.7472 64.0375 456775.6629 -2.2602 -0.6450 TCL: membrane dimensions at step 211400: {16.5221510779 -15.3259943126} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19432 19711 19981 20485 20539 21124 23452 23473 23800 25804 26512 26593 26974 26977 27916 27940 28159 28291 28984 30702 30945 32819 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4948 5113 5200 5662 9855 9906 9939 10098 10350 10455 10461 10545 10590 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19633 19678 19744 19813 19834 20764 21346 22462 23392 24229 24979 26110 26746 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39070 39643 39829 39946 40090 40264 43846 43858 45094 45217 45319 45439 46891 46897 46924 TCL: Reassign waters to push at step: 211400 PRESSURE: 462400 98.7924 -321.392 -44.0977 4.11548 224.429 65.5714 -77.3041 -26.9195 -186.093 GPRESSURE: 462400 126.11 -240.195 34.3832 217.649 140.389 162.4 -15.7466 -168.429 -144.358 PRESSAVG: 462400 2.97498 -250.704 82.9517 74.1637 27.0191 49.1439 -61.2995 126.562 -35.8479 GPRESSAVG: 462400 4.86524 -245.651 89.7754 96.0885 32.0956 50.192 -46.3943 130.972 -40.3549 ENERGY: 462400 2717.5220 12163.5886 6317.9415 239.9728 -122286.9787 1674.2211 723.1052 0.0000 30792.2355 -67658.3921 299.8502 -67444.7385 -67439.5291 300.1017 45.7097 40.7136 456576.7355 -1.9513 -1.1313 PRESSURE: 462450 -128.872 90.3208 402.899 146.127 198.278 551.692 274.921 36.8223 -50.3861 GPRESSURE: 462450 -167.31 46.5201 409.328 119.386 360.583 560.687 237.057 -125.181 -83.1227 PRESSAVG: 462450 40.7653 -153.158 140.56 12.4722 -38.6378 101.229 86.6739 -255.241 -75.5659 GPRESSAVG: 462450 32.8003 -150.398 139.236 4.7364 -41.8294 98.1649 78.9955 -265.263 -70.5463 ENERGY: 462450 2722.7114 12184.8343 6319.0666 257.8238 -122068.2902 1648.2455 706.1482 0.0000 30782.7044 -67446.7561 299.7574 -67231.1521 -67236.4552 300.2812 6.3399 36.7166 457064.1251 -24.4795 -26.5251 TCL: membrane dimensions at step 211500: {16.5055336265 -15.3122785421} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20209 20485 21124 21334 23452 23473 23800 25804 25921 26512 26977 27235 27916 27940 28159 28291 28984 30702 30945 32819 34717 34789 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5434 5587 5662 9855 9906 9939 10098 10350 10455 10461 10545 10590 10617 10680 10698 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15522 15825 16068 16077 19030 19060 19123 19333 19357 19411 19558 19627 19633 19678 19834 20764 21346 22462 23392 24229 24979 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 38833 39643 39829 39946 40090 40264 43438 43858 45094 45217 45319 45439 46891 46897 46924 TCL: Reassign waters to push at step: 211500 PRESSURE: 462500 141.166 114.724 389.553 53.0282 283.572 360.771 93.842 43.7297 96.0492 GPRESSURE: 462500 160.329 26.7926 345.591 34.3852 422.557 347.471 7.13883 -60.4735 40.2683 PRESSAVG: 462500 -25.7143 -42.1486 132.376 -88.4273 48.1554 312.156 -131.089 -177.859 23.8348 GPRESSAVG: 462500 -28.6974 -47.069 131.507 -84.1079 52.866 315.019 -133.366 -171.131 20.8939 TIMING: 462500 CPU: 5947.65, 0.0281277/step Wall: 5947.65, 0.0281277/step, 0.308623 hours remaining, 87843 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 462500 2719.4683 11982.3936 6329.4947 243.4868 -122404.7825 1976.1885 738.4084 0.0000 30991.5800 -67423.7622 301.7914 -67210.5699 -67204.3797 300.6513 173.5960 207.7181 456386.5724 15.4253 15.0208 PRESSURE: 462550 -72.5425 -246.785 -37.7994 -527.332 -348.751 59.5999 -163.851 148.764 -187.314 GPRESSURE: 462550 -34.0305 -154.56 241.601 -531.353 -368.597 186.991 -137.893 47.923 -174.336 PRESSAVG: 462550 4.90479 -83.2 47.9337 -254.771 -42.3171 113.05 -180.714 52.4817 -41.1587 GPRESSAVG: 462550 -0.501134 -71.325 48.8956 -269.183 -39.8096 103.048 -166.506 54.8555 -41.4959 ENERGY: 462550 2813.1192 12009.0123 6377.2216 247.0019 -121873.4738 1510.7518 745.9843 0.0000 30866.8628 -67303.5199 300.5769 -67090.5037 -67083.5890 301.0226 -202.8692 -192.3214 457025.2979 -26.1903 -27.2689 TCL: membrane dimensions at step 211600: {16.5538707067 -15.4111293391} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 19126 19132 19300 19390 19711 19822 19981 20485 20545 21124 21334 21766 23452 23800 25804 25921 26512 26593 26974 26977 27235 27916 28159 28291 28984 30702 30945 32819 34717 34789 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5434 5587 9855 9906 9939 10098 10350 10455 10461 10590 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 15825 15876 16026 16068 16077 19030 19060 19333 19357 19411 19558 19627 19633 19678 19834 19861 20764 21346 22462 23392 24229 24979 25393 26110 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39073 39643 39829 39946 40090 40264 43438 43846 43858 45094 45217 45274 46891 46897 TCL: Reassign waters to push at step: 211600 PRESSURE: 462600 348.031 -18.1308 -323.721 -146.006 634.001 -271.01 112.252 -41.8348 -25.0336 GPRESSURE: 462600 366.908 94.4013 -323.207 -160.954 624.502 -302.112 204.532 -345.192 79.5121 PRESSAVG: 462600 -1.23555 69.76 -146.529 -128.767 -63.2472 -196.396 -7.90055 54.5113 45.9735 GPRESSAVG: 462600 -1.99482 59.387 -139.439 -125.791 -58.7442 -198.439 -19.3723 54.5262 49.4742 ENERGY: 462600 2766.5106 11990.6713 6304.9109 241.2798 -122139.1498 1867.8613 721.4458 0.0000 30826.9934 -67419.4766 300.1886 -67203.5089 -67204.6124 300.6102 318.9996 356.9742 456586.9933 -6.1697 -3.7549 PRESSURE: 462650 -419.978 135.098 -424.644 453.705 -9.87382 -57.0643 233.924 -155.007 390.222 GPRESSURE: 462650 -472.317 33.8396 -362.354 465.698 65.4103 -59.9235 225.247 -85.2765 433.332 PRESSAVG: 462650 -72.843 84.4574 -368.917 205.782 7.29838 -112.778 199.599 -23.7632 -1.25901 GPRESSAVG: 462650 -82.2309 83.8797 -380.94 207.811 12.6344 -111.869 201.273 -22.6449 -1.03671 ENERGY: 462650 2719.4067 12002.7987 6368.2417 232.9639 -122201.1981 1780.5822 714.0977 0.0000 30941.2033 -67441.9039 301.3008 -67226.9966 -67224.7277 300.9768 -13.2098 8.8084 457511.4736 -22.2679 -23.5444 TCL: membrane dimensions at step 211700: {16.5443325628 -15.4181108355} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19390 19711 19822 19981 20485 20545 21124 21334 21766 22450 23452 23473 23800 25804 26512 26974 26977 27235 27916 27940 28159 28291 28984 30702 30867 30945 32819 34717 34789 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5434 5662 9855 9906 9939 10098 10350 10455 10461 10545 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 15615 15825 15876 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43846 43858 45094 45217 46891 46897 TCL: Reassign waters to push at step: 211700 PRESSURE: 462700 -0.121204 -59.1895 77.8426 227.011 -264.448 368.039 226.838 13.4584 187.667 GPRESSURE: 462700 -21.3349 -197.263 87.7594 238.255 -333.315 372.76 75.7439 -163.88 308.343 PRESSAVG: 462700 58.5903 -105.211 -173.046 257.783 -38.6963 119.664 275.179 -138.524 97.3456 GPRESSAVG: 462700 51.8919 -90.9704 -164.332 245.817 -41.5896 121.551 282.503 -137.334 102.543 ENERGY: 462700 2754.2351 12106.5356 6271.7035 255.6000 -122362.8935 1868.0567 739.8954 0.0000 30922.4607 -67444.4063 301.1183 -67228.9427 -67231.3216 300.3835 -25.6343 -15.4357 457348.9347 39.0799 37.6150 PRESSURE: 462750 -461.053 -192.235 -2.89196 -236.869 -35.69 -112.086 -427.69 -70.0778 -22.993 GPRESSURE: 462750 -269.763 -106.593 3.26624 11.0896 -109.047 -180.872 -468.466 -87.7054 -61.7364 PRESSAVG: 462750 -96.3015 -17.3531 151.252 118.3 -62.7729 140.969 -78.4049 -98.3926 -68.1627 GPRESSAVG: 462750 -88.2294 -36.6438 146.211 134.917 -66.276 142.432 -81.6185 -101.811 -72.4185 ENERGY: 462750 2762.1483 12041.4485 6307.0813 248.2831 -122056.4664 1645.7731 748.7070 0.0000 30879.9595 -67423.0657 300.7044 -67207.1984 -67210.5360 300.8502 -173.2454 -146.8486 457551.0880 -75.7457 -75.6413 TCL: membrane dimensions at step 211800: {16.5225997519 -15.4317274516} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20545 21124 21334 21874 22450 23452 23800 25804 26512 26593 26974 26977 27235 27940 28159 28291 28984 30702 30945 32819 34717 36642 40486 40900 40939 41395 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5434 5662 9855 9906 9939 10098 10350 10455 10461 10545 10596 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 15615 15825 15876 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19633 19678 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 39643 39829 39946 40090 40264 43858 45094 45217 46891 46897 TCL: Reassign waters to push at step: 211800 PRESSURE: 462800 7.32974 433.303 22.5443 89.1435 -1148.59 -422.405 -293.61 -84.7193 -72.4197 GPRESSURE: 462800 -54.7666 339.783 48.2824 -4.30001 -1100.08 -279.231 -296.099 12.016 56.6605 PRESSAVG: 462800 4.37287 209.389 138.678 -0.398976 -35.7308 -131.032 -262.479 22.7664 21.5111 GPRESSAVG: 462800 3.22965 223.791 142.981 -7.07063 -36.6289 -131.286 -254.661 20.2299 20.2106 ENERGY: 462800 2795.7441 11979.1237 6357.0287 247.8982 -121998.6426 1600.6746 725.0943 0.0000 30859.0351 -67434.0441 300.5007 -67220.0601 -67212.5520 300.8187 -404.5592 -366.0636 457484.6854 -3.2823 -4.3962 PRESSURE: 462850 16.034 288.75 136.088 10.0651 26.4743 -76.886 97.2746 230.952 184.487 GPRESSURE: 462850 195.916 189.94 113.849 -35.7737 -37.5587 -55.2817 -92.5852 337.575 163.058 PRESSAVG: 462850 102.166 166.028 193.833 -176.588 57.3958 -27.2184 -47.9252 295.653 -51.421 GPRESSAVG: 462850 107.582 160.69 198.262 -180.912 57.7881 -20.6354 -52.5053 312.657 -55.7482 ENERGY: 462850 2742.5464 11999.5011 6302.6280 247.5070 -121885.3328 1463.6394 716.9944 0.0000 30893.7162 -67518.8004 300.8384 -67303.7878 -67301.0007 300.2933 75.6653 107.1384 457451.1965 36.0469 36.5406 TCL: membrane dimensions at step 211900: {16.5364355668 -15.4739631207} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19390 19432 19711 19822 19981 20485 21124 21334 21766 21874 22450 23452 23473 23800 25804 25921 26512 26974 26977 27235 28159 28291 28984 30702 30867 30945 32819 34717 34789 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 4948 5113 5200 5434 5587 5662 9855 9906 9939 10098 10350 10455 10461 10545 10590 10596 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 15876 16068 16077 19030 19060 19147 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 25393 26110 26746 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38677 39073 39643 39829 39946 40090 40264 43846 43858 45094 45217 45319 46891 46897 TCL: Reassign waters to push at step: 211900 PRESSURE: 462900 -370.416 212.633 13.4597 214.873 -74.1609 -15.8711 69.0027 -145.708 207.922 GPRESSURE: 462900 -238.105 74.8473 187.878 313.481 -50.1626 -9.07521 100.975 -317.334 91.6273 PRESSAVG: 462900 -106.03 156.67 13.8913 4.03639 -25.2515 -96.4641 51.9384 24.6957 -4.09249 GPRESSAVG: 462900 -104.358 162.171 2.24364 -3.32559 -23.5528 -87.6138 45.2926 4.86878 1.04073 ENERGY: 462900 2812.2381 12109.1351 6299.4116 270.2554 -122089.4564 1474.6016 710.0770 0.0000 31005.6822 -67408.0554 301.9287 -67190.2216 -67199.4778 300.5129 -78.8850 -65.5467 457153.7568 -45.1247 -42.2900 PRESSURE: 462950 -190.555 59.01 -95.3945 307.151 -200.331 234.683 32.2428 -297.186 -468.888 GPRESSURE: 462950 -220.757 103.989 190.393 232.953 -137.29 316.492 88.5932 -283.009 -453.722 PRESSAVG: 462950 -96.3461 103.887 103.183 244.762 36.2858 92.37 234.393 -244.682 50.0903 GPRESSAVG: 462950 -97.7481 101.124 105.699 251.757 36.8336 86.7586 245.785 -233.824 43.4065 ENERGY: 462950 2753.4722 12027.1135 6274.9322 263.0041 -122250.6472 1769.0469 726.6483 0.0000 30870.2355 -67566.1946 300.6097 -67350.3559 -67347.9915 300.6130 -286.5910 -270.5895 457722.2310 -3.3233 -5.8360 TCL: membrane dimensions at step 212000: {16.5321184367 -15.5069470672} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 19126 19132 19390 19711 19822 19981 20485 20545 20818 21124 21334 21766 21874 23452 23473 23800 25804 26512 26593 26974 26977 27235 27916 27940 28159 28291 28984 30702 30867 30945 32819 34717 34789 36642 40486 40900 40939 41395 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10350 10455 10461 10545 10590 10596 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 15876 16068 16077 19030 19060 19147 19333 19357 19411 19477 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 25393 26110 26746 27346 27514 28618 30876 30882 30897 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38677 38761 39073 39643 39829 39946 40090 40264 43858 45094 46891 46897 TCL: Reassign waters to push at step: 212000 WRITING COORDINATES TO DCD FILE AT STEP 463000 WRITING COORDINATES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 463000 135.719 121.916 -77.2739 241.351 -430.97 126.309 35.5021 -229.668 -620.569 GPRESSURE: 463000 51.385 120.356 -24.3218 187.102 -356.556 185.65 -31.6509 -84.5815 -563.899 PRESSAVG: 463000 38.0563 127.11 -18.9388 342.971 -78.7554 308.244 21.5159 -213.144 21.0944 GPRESSAVG: 463000 32.8539 131.941 -13.9996 350.85 -82.4252 318.238 10.6824 -210.879 30.4914 TIMING: 463000 CPU: 5961.76, 0.0282214/step Wall: 5961.76, 0.0282214/step, 0.305732 hours remaining, 88063 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 463000 2799.9340 11970.7039 6329.4702 244.7584 -122305.7439 1579.0032 701.9977 0.0000 31056.6231 -67623.2535 302.4247 -67409.5889 -67400.4456 300.7031 -305.2733 -289.6899 456940.2772 -6.5349 -6.3599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 463000 PRESSURE: 463050 -46.5345 298.409 162.37 191.61 316.878 -262.553 359.804 38.7976 60.1168 GPRESSURE: 463050 116.846 348.826 215.993 24.4859 240.326 -174.377 353.334 -100.544 40.2274 PRESSAVG: 463050 -30.6558 67.2397 -1.20178 81.5769 -81.7973 -191.531 96.7458 -135.963 -30.4731 GPRESSAVG: 463050 -25.5031 70.5501 -2.63241 66.6392 -81.8774 -191.577 95.8009 -144.396 -31.321 ENERGY: 463050 2774.2384 12065.1850 6347.1011 238.6124 -122344.4308 1800.3032 731.7335 0.0000 30862.7056 -67524.5515 300.5364 -67310.3930 -67302.7594 300.4706 110.1534 132.4664 456912.9574 -47.6421 -46.2338 TCL: membrane dimensions at step 212100: {16.4708496833 -15.4795661882} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19390 19711 19822 19981 20485 20545 21124 21334 21766 21874 23473 23800 25804 25921 26512 26593 26977 27235 27916 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5809 9855 9906 10098 10350 10455 10461 10545 10590 10596 10617 10680 10698 10818 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 15876 16026 16068 16077 19030 19060 19147 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26110 26746 27346 27514 28618 30876 30882 30897 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43858 45319 46897 46924 TCL: Reassign waters to push at step: 212100 PRESSURE: 463100 128.871 36.516 -282.223 -166.724 96.8404 7.21695 -141.02 385.361 -214.32 GPRESSURE: 463100 130.36 95.9682 -319.596 -108.844 232.845 41.7146 -114.523 468.98 -274.769 PRESSAVG: 463100 106.404 43.9275 -77.6443 -184.812 63.6421 -161.146 143.661 187.205 -124.461 GPRESSAVG: 463100 111.838 36.0616 -71.4886 -180.269 62.084 -169.812 146.144 196.482 -133.237 ENERGY: 463100 2795.4670 11974.5473 6286.0463 257.1962 -122365.0767 1746.9879 698.4142 0.0000 31145.7234 -67460.6944 303.2924 -67242.5398 -67245.9040 301.2478 3.7970 29.4786 456723.8443 15.1949 13.5619 PRESSURE: 463150 84.5012 -355.363 -186.835 -388.803 -157.057 64.69 -236.595 240.632 41.6744 GPRESSURE: 463150 118.716 -389 -265.17 -288.9 -126.053 47.5518 -178.557 106.657 97.4401 PRESSAVG: 463150 -38.6847 -179.53 26.3908 -299.36 -36.7754 -48.2834 8.10349 261.094 124.623 GPRESSAVG: 463150 -44.0482 -169.435 19.8219 -298.075 -35.6423 -41.3186 9.39387 255.161 132.746 ENERGY: 463150 2783.1272 12116.3294 6356.8878 244.8052 -122318.5520 1709.3838 704.4779 0.0000 30968.6140 -67434.9268 301.5677 -67215.7449 -67223.3831 301.0348 -10.2937 30.0342 456865.1016 16.3877 17.6851 TCL: membrane dimensions at step 212200: {16.4190046297 -15.4505849918} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 21334 21766 23800 25804 25921 26512 26593 26704 26974 26977 27235 27940 28159 28291 28984 30702 30867 30945 32819 34621 34717 36642 40900 40939 41395 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5434 5662 5809 9855 9906 9939 10098 10350 10455 10461 10545 10596 10617 10680 10698 10818 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 15825 15876 16068 16077 19030 19060 19147 19333 19357 19411 19450 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43858 45202 45217 45319 46891 46897 46924 TCL: Reassign waters to push at step: 212200 PRESSURE: 463200 2.2292 263.063 -442.21 308.493 -190.642 348.745 -225.878 219.642 143.06 GPRESSURE: 463200 -54.912 186.269 -367.586 165.652 -76.4607 283.855 -208.787 131.915 162.854 PRESSAVG: 463200 -36.9376 -178.332 -85.7862 -160.955 -8.2636 -0.00837381 -18.5678 91.495 -33.7726 GPRESSAVG: 463200 -40.4588 -180.28 -71.5211 -166.433 -2.83713 -0.400014 -16.8526 92.6869 -37.3692 ENERGY: 463200 2835.9138 12090.6661 6344.7019 258.5722 -122395.5660 1908.4696 745.1656 0.0000 30807.6039 -67404.4729 299.9998 -67186.9370 -67189.7966 300.8124 -15.1178 10.4938 457294.0113 -26.3246 -26.8884 PRESSURE: 463250 -221.39 363.048 -299.007 188.958 89.7239 -45.0753 -182.74 -609.264 488.391 GPRESSURE: 463250 -134.028 267.845 -312.183 337.774 187.586 12.4529 -279.985 -583.487 429.348 PRESSAVG: 463250 38.0527 67.361 -265.825 17.8333 73.2168 197.203 -106.505 -208.805 26.8022 GPRESSAVG: 463250 45.5641 72.7774 -268.327 19.1188 77.7558 198.476 -115.192 -209.481 29.4588 ENERGY: 463250 2728.4587 12067.1931 6287.8503 235.8983 -122263.8239 1799.1935 742.0831 0.0000 30960.3090 -67442.8378 301.4869 -67226.2728 -67224.4845 300.2077 118.9082 160.9687 457775.3508 46.0239 50.9263 TCL: membrane dimensions at step 212300: {16.4478234784 -15.4567363941} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20818 21124 21766 21946 23452 23800 25804 25921 26512 26593 26974 26977 27235 27916 27940 28159 28291 28984 30702 30867 30945 34621 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5662 5809 9855 9906 9939 10098 10188 10350 10455 10461 10509 10545 10596 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 15876 16026 16068 16077 19030 19060 19123 19147 19195 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26110 26113 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37252 37399 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43858 45217 45274 45319 46891 46897 46924 TCL: Reassign waters to push at step: 212300 PRESSURE: 463300 -161.123 347.83 -193.923 10.3679 -58.6193 442.413 -150.168 190.975 -145.971 GPRESSURE: 463300 -126.751 359.168 -171.158 36.5652 -59.053 469.871 -69.6729 110.851 -122.105 PRESSAVG: 463300 30.62 228.172 -221.11 6.73306 -36.3956 286.437 -114.203 -174.37 -94.4155 GPRESSAVG: 463300 24.1251 229.573 -217.465 -4.08255 -33.9591 283.918 -106.439 -171.166 -95.3426 ENERGY: 463300 2754.8024 12094.2534 6288.2998 253.9630 -121741.1358 1419.6855 732.0743 0.0000 30746.7729 -67451.2846 299.4075 -67232.1418 -67242.3097 299.3525 -121.9045 -102.6362 458176.2911 -33.3970 -35.0589 PRESSURE: 463350 307.88 232.076 181.922 -126.501 234.828 -229.27 5.45898 -80.302 -158.039 GPRESSURE: 463350 269.926 155.165 261.936 -158.639 232.8 -222.329 -133.51 -132.342 -27.4461 PRESSAVG: 463350 -15.8408 203.843 143.266 -205.822 -11.4315 77.9293 46.0246 26.6468 -87.0111 GPRESSAVG: 463350 -13.2483 204.756 135.454 -200.961 -12.0956 84.3536 40.1204 18.1375 -88.5975 ENERGY: 463350 2800.1551 12039.4928 6288.6223 241.7623 -122229.8052 1660.5267 741.5350 0.0000 31036.4905 -67421.2205 302.2287 -67208.1315 -67196.7084 300.0888 128.2231 158.4266 456814.7126 -38.0945 -37.9805 LDB: TIME 5981.97 LOAD: AVG 2.60938 MAX 2.72629 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.694176 LDB: TIME 5981.97 LOAD: AVG 2.60938 MAX 2.65697 PROXIES: TOTAL 457 MAXPE 9 MAXPATCH 9 Refine 0.694176 TCL: membrane dimensions at step 212400: {16.4499768485 -15.4471035522} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5086 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 21766 23452 23800 25804 25921 26512 26593 26704 26974 26977 27235 27916 27940 28159 28291 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5662 9855 9906 9939 10098 10188 10350 10455 10461 10545 10596 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 15825 15876 16026 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19633 19678 19744 19819 19834 20764 21346 22462 23392 24979 25393 26110 26746 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37399 37558 37852 38086 38497 38677 39073 39643 39829 39946 40090 40264 43846 43858 45217 46891 46897 TCL: Reassign waters to push at step: 212400 PRESSURE: 463400 -155.281 -79.8383 -158.242 41.8932 -234.825 158.005 45.0326 318.601 -281.702 GPRESSURE: 463400 -92.3351 -100.746 -184.847 91.764 -74.1508 -45.7207 60.6426 137.272 -370.664 PRESSAVG: 463400 93.186 121.279 126.18 9.80798 8.05631 69.3772 124.232 287.829 54.1503 GPRESSAVG: 463400 94.7253 111.761 136.4 21.3475 6.16402 66.1328 123.654 281.834 58.7426 ENERGY: 463400 2843.4002 12124.0990 6304.9988 256.8095 -122227.3689 1794.6687 741.1279 0.0000 30863.2301 -67299.0347 300.5415 -67079.8619 -67089.2550 302.0043 -223.9361 -179.0500 457255.7126 51.7976 53.2107 PRESSURE: 463450 278.472 -687.434 -94.0625 -440.704 67.0358 -245.629 425.365 -461.154 -589.91 GPRESSURE: 463450 258.626 -486.005 -78.7354 -320.901 -2.98685 -233.657 270.144 -436.124 -390.545 PRESSAVG: 463450 -35.2062 -287.782 -215.809 -46.3253 -28.9489 115.96 192.225 80.7192 3.19487 GPRESSAVG: 463450 -40.993 -272.507 -215.562 -47.6024 -25.5007 105.347 193.246 81.3029 11.229 ENERGY: 463450 2797.6036 12022.2614 6344.6537 247.4916 -122256.9190 1806.6023 751.9976 0.0000 30896.3281 -67389.9807 300.8638 -67173.0381 -67171.6527 301.1883 -81.4676 -44.9686 456688.1702 -20.3201 -18.4216 TCL: membrane dimensions at step 212500: {16.4689832101 -15.4320364063} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 21124 21766 23452 23473 23800 25804 25921 26512 26593 26704 26974 26977 27235 27916 27940 28159 28291 28984 30702 30867 30945 32819 34621 34717 36633 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 5113 5662 9855 9906 10098 10188 10350 10455 10461 10590 10596 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 15825 15876 16026 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 30876 30882 32855 34726 34732 36588 36657 36723 36850 37252 37399 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43846 43858 45094 45217 46891 46897 TCL: Reassign waters to push at step: 212500 PRESSURE: 463500 460.633 -25.2969 -672.737 98.0379 -78.8344 39.8207 -218.617 -332.233 75.4806 GPRESSURE: 463500 431.382 -47.2269 -665.728 110.291 -71.1983 203.781 -198.742 -356.472 74.7276 PRESSAVG: 463500 53.5303 -265.884 -500.781 -77.6707 -27.3533 177.456 7.93088 -128.834 17.0992 GPRESSAVG: 463500 62.9682 -271.602 -510.624 -85.713 -31.0609 180.422 -6.87536 -111.154 15.4238 TIMING: 463500 CPU: 5975.88, 0.0282428/step Wall: 5975.88, 0.0282429/step, 0.302042 hours remaining, 87768 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 463500 2783.0840 12069.0116 6302.8588 227.2279 -122206.4788 1810.0155 725.3299 0.0000 30981.4139 -67307.5373 301.6924 -67093.7097 -67084.7050 301.1708 152.4265 144.9704 456449.1112 14.4254 15.7770 PRESSURE: 463550 -235.004 -120.223 -262.77 -154.626 -237.789 -69.0502 -387.953 -230.747 700 GPRESSURE: 463550 -279.45 -124.202 -73.2871 47.5567 -173.82 -135.954 -425.985 -340.566 706.655 PRESSAVG: 463550 -35.2549 5.13163 -436.593 55.8809 50.9015 -4.6229 -259.947 -330.059 62.5122 GPRESSAVG: 463550 -31.2494 -5.69252 -427.982 57.5323 45.2183 -0.527317 -260.04 -348.178 56.3574 ENERGY: 463550 2804.7039 12187.8672 6326.8113 272.2506 -122135.8513 1757.5335 739.0599 0.0000 30735.7016 -67311.9234 299.2997 -67091.9576 -67103.1058 301.6725 75.7357 84.4620 455809.4825 26.0530 23.4421 TCL: membrane dimensions at step 212600: {16.4826960907 -15.4325202378} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 21124 21766 23800 25804 25921 26512 26593 26977 27235 27940 28159 28291 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 40939 41395 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4603 4624 4651 4654 4681 4702 4771 4777 4948 5113 5662 9855 9906 10098 10188 10350 10455 10461 10545 10590 10596 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 15825 15876 16026 16068 16077 19030 19060 19147 19195 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 25393 26110 26746 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37252 37399 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43438 43846 43858 45094 45217 46891 46897 TCL: Reassign waters to push at step: 212600 PRESSURE: 463600 -81.3661 -244.185 281.814 -58.4505 -46.6618 -127.236 -168.904 120.012 73.0892 GPRESSURE: 463600 -125.328 -352.538 326.952 41.6609 -64.7237 -140.439 -240.798 152.233 190.987 PRESSAVG: 463600 -57.7892 -22.2656 104.854 28.4477 6.15766 -52.4823 -297.357 64.6423 111.51 GPRESSAVG: 463600 -56.1256 -15.7831 107.82 33.9432 1.8305 -54.7733 -305.57 69.7176 121.431 ENERGY: 463600 2763.5350 12055.3999 6283.9697 235.5640 -122079.6709 1720.8891 718.1235 0.0000 30940.6101 -67361.5797 301.2950 -67149.4305 -67132.3347 301.5755 -18.3129 0.3117 456229.8768 19.9594 22.3786 PRESSURE: 463650 150.888 -354.647 119.976 23.4441 74.5258 -93.6876 195.568 -20.811 160.954 GPRESSURE: 463650 242.538 -220.278 102.364 -9.02087 82.4409 -145.274 275.331 70.4897 73.1115 PRESSAVG: 463650 30.127 -298.051 298.642 38.3849 52.2284 -135.817 89.2154 60.5793 -12.3175 GPRESSAVG: 463650 28.2017 -291.78 300.59 28.1582 55.0918 -138.053 82.7327 48.2312 -7.77266 ENERGY: 463650 2804.9445 12010.2501 6319.2992 249.0112 -122526.1455 1901.0491 748.0827 0.0000 31140.7555 -67352.7532 303.2440 -67135.4905 -67134.4540 301.1240 128.7894 132.6968 455999.9675 23.3460 25.1736 TCL: membrane dimensions at step 212700: {16.5028865937 -15.4844474501} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 23452 23800 25804 25921 26512 26593 26977 27235 27916 27940 28159 28291 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4948 5113 5662 9855 9906 9939 10098 10188 10350 10455 10461 10590 10596 10614 10617 10680 10698 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 15825 15876 16026 16068 16077 19030 19060 19123 19147 19195 19276 19333 19357 19411 19558 19627 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37252 37399 37558 37852 38086 38497 38677 38761 39643 39829 39946 40090 40264 43846 43858 45094 45217 45439 46891 46897 TCL: Reassign waters to push at step: 212700 PRESSURE: 463700 -224.154 -236.022 -31.3583 82.9043 156.412 -262.344 215.002 -237.3 185.634 GPRESSURE: 463700 -79.3154 -189.212 5.94692 130.391 89.1884 -248.875 147.291 -29.5002 211.994 PRESSAVG: 463700 -7.29508 -79.1976 140.961 268.866 -52.238 -6.5852 310.403 110.08 -71.2912 GPRESSAVG: 463700 -6.93494 -80.6096 136.668 283.211 -53.4497 -13.9681 313.74 130.309 -72.0829 ENERGY: 463700 2798.0651 12029.5777 6322.3979 242.9186 -122230.9234 1803.4573 747.7441 0.0000 30940.9589 -67345.8039 301.2984 -67126.4158 -67134.3715 301.9570 39.2973 73.9555 456840.9756 -43.6081 -44.1558 PRESSURE: 463750 514.148 -98.085 -276.231 -110.109 194.585 21.3314 -140.89 -248.263 281.885 GPRESSURE: 463750 569.382 -41.8182 -317.012 -201.305 194.002 -26.1306 -52.4978 -149.304 289.793 PRESSAVG: 463750 -79.2115 -221.38 -201.751 -58.5332 16.4066 151.042 7.82169 18.1423 115.356 GPRESSAVG: 463750 -81.6541 -229.135 -199.086 -67.8822 15.0997 163.505 7.76015 6.83503 116.074 ENERGY: 463750 2778.0706 12066.0480 6246.8757 248.4304 -122178.5412 1808.7511 719.9426 0.0000 31043.3117 -67267.1111 302.2951 -67049.9291 -67051.3928 301.8337 330.2061 351.0589 456654.3773 17.5170 16.5067 TCL: membrane dimensions at step 212800: {16.5251674206 -15.4820615625} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5056 5215 5218 5284 5416 5482 5713 5827 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 21124 23473 23800 25804 25921 26512 26593 26974 27235 27916 27940 28159 28291 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4948 5113 5434 5662 9855 9906 9939 10098 10101 10188 10350 10455 10461 10596 10617 10680 10698 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15471 15522 15825 15876 16026 16068 16077 19030 19060 19123 19147 19195 19333 19357 19411 19477 19558 19564 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43858 45094 45217 45439 46897 TCL: Reassign waters to push at step: 212800 PRESSURE: 463800 421.581 179.743 -22.5659 -57.1438 -412.525 237.162 -143.607 54.8558 -50.5571 GPRESSURE: 463800 452.87 132.877 -158.237 -87.7231 -372.244 176.01 -42.027 36.0971 -24.2798 PRESSAVG: 463800 -18.6104 -70.3462 -219.331 -135.036 -18.1107 278.43 -200.035 -0.976222 -0.837093 GPRESSAVG: 463800 -21.2087 -70.1559 -222.43 -154.893 -13.7581 271.929 -195.982 -10.9542 -6.3382 ENERGY: 463800 2731.7385 12094.0340 6268.4880 248.2782 -121938.8154 1642.0315 778.7186 0.0000 30913.8359 -67261.6905 301.0343 -67042.2531 -67053.9003 301.3317 -13.8336 18.7821 457543.6831 -12.5194 -13.7683 PRESSURE: 463850 694.275 247.185 47.4409 64.9431 118.552 -179.518 -172.945 27.74 -140.269 GPRESSURE: 463850 756.888 434.371 -23.4284 133.293 83.7343 -177.326 -77.4629 -52.4968 -103.46 PRESSAVG: 463850 -59.5805 27.1496 -44.285 -195.783 74.0707 -40.3647 -232.66 -7.43983 -24.9818 GPRESSAVG: 463850 -52.9874 34.6941 -39.3527 -182.044 77.9086 -44.4337 -236.409 -1.25709 -32.5353 ENERGY: 463850 2740.5872 12140.6665 6368.9727 247.9989 -122186.0840 1859.9930 738.2327 0.0000 30903.8425 -67185.7905 300.9370 -66967.7818 -66975.0490 301.7864 224.1860 245.7208 457575.7711 -3.4972 -2.5380 TCL: membrane dimensions at step 212900: {16.5048682787 -15.4660538896} TCL: Waters to push Up: 4453 4501 4564 4630 4834 4840 5020 5215 5218 5284 5416 5482 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 23800 25804 25921 26512 26593 26977 27235 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5434 5662 9855 9906 9939 10098 10101 10350 10455 10461 10596 10617 10680 10698 10821 10896 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15471 15522 15825 15876 16026 16068 16077 19030 19060 19123 19147 19195 19333 19357 19411 19558 19564 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 37252 37399 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43438 43846 43858 45094 45217 45274 45439 46891 46897 TCL: Reassign waters to push at step: 212900 PRESSURE: 463900 129.016 255.003 208.995 328.591 624.852 -140.867 142.78 -102.676 566.475 GPRESSURE: 463900 329.301 64.0024 230.925 349.871 564.435 1.65437 212.837 -124.735 522.934 PRESSAVG: 463900 -43.7068 155.224 88.984 34.1421 38.5546 -65.9171 -19.8984 65.2763 146.354 GPRESSAVG: 463900 -41.4633 158.815 83.9267 24.3295 29.7686 -67.586 -19.0149 71.5256 151.082 ENERGY: 463900 2782.6772 12080.2466 6265.5693 253.0926 -122232.8189 1981.8968 741.0829 0.0000 31040.3510 -67087.9025 302.2663 -66869.4182 -66877.6273 301.4051 440.1141 472.2236 457011.3353 47.0674 46.4625 PRESSURE: 463950 -335.518 -142.16 60.9172 97.4285 -72.0597 268.396 248.469 -85.2939 248.974 GPRESSURE: 463950 -205.025 -45.7321 -150.22 108.965 -28.3171 258.257 236.001 -74.1384 204.048 PRESSAVG: 463950 -34.7512 -27.969 267.103 140.154 -56.0797 -45.6074 301.203 -142.961 -37.5794 GPRESSAVG: 463950 -40.1457 -37.965 271.485 138.165 -47.9367 -45.0434 300.977 -150.977 -38.1534 ENERGY: 463950 2818.6272 12129.1892 6272.8251 244.8506 -122130.4412 1815.9099 720.0020 0.0000 31004.1825 -67124.8547 301.9141 -66908.9450 -66904.5125 301.5540 -52.8680 -9.7649 457330.9655 -42.8034 -42.0786 TCL: membrane dimensions at step 213000: {16.5587610883 -15.5114167044} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 21124 23800 25804 25921 26512 26593 26974 27235 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40939 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5587 5662 5809 9855 9906 9939 10098 10101 10188 10350 10455 10461 10590 10596 10614 10617 10680 10698 10821 10896 14931 14949 14955 14994 15066 15249 15288 15357 15387 15471 15522 15825 15849 15876 16026 16068 16077 19030 19060 19123 19195 19276 19333 19357 19411 19558 19627 19678 19693 19744 19834 20764 21346 22462 23392 24229 24979 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43858 45094 45217 46897 TCL: Reassign waters to push at step: 213000 PRESSURE: 464000 38.9837 -274.967 -203.724 -122.087 -503.652 272.649 -116.74 -134.333 473.894 GPRESSURE: 464000 -25.608 -276.144 -121.121 -171.231 -392.812 240.622 -104.473 -77.7208 511.992 PRESSAVG: 464000 -0.197091 -262.097 -155.035 -4.318 -78.7043 247.894 22.3361 -194.965 19.0257 GPRESSAVG: 464000 -2.51278 -238.5 -162.547 -1.19429 -78.1384 241.876 28.4907 -189.477 16.7373 TIMING: 464000 CPU: 5989.91, 0.0280556/step Wall: 5989.91, 0.0280556/step, 0.296142 hours remaining, 87948 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 464000 2759.8777 12057.6644 6328.2069 262.1211 -121792.1534 1496.3363 736.4786 0.0000 31089.3462 -67062.1223 302.7434 -66844.2962 -66847.7853 301.9996 3.0750 31.1909 457423.9852 -19.9586 -21.3046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 464000 WRITING COORDINATES TO DCD FILE AT STEP 464000 WRITING COORDINATES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 464050 -127.73 -317.824 -175.146 -348.243 60.9927 172.173 -385.372 222.181 -591.697 GPRESSURE: 464050 -14.8192 -443.734 -162.411 -427.847 80.0941 198.825 -352.379 369.795 -608.993 PRESSAVG: 464050 26.8574 -189.784 -69.9784 -150.224 -38.649 137.469 -130.417 -87.6467 -49.7398 GPRESSAVG: 464050 22.7831 -209.154 -60.0121 -140.78 -38.9885 147.787 -132.323 -98.3036 -47.9649 ENERGY: 464050 2693.7664 12118.9283 6323.2001 247.7757 -121896.3520 1562.5599 721.3717 0.0000 30941.3911 -67287.3589 301.3026 -67068.7063 -67074.8170 301.6148 -219.4780 -181.2395 457955.6148 -20.5105 -21.3901 TCL: membrane dimensions at step 213100: {16.5636431269 -15.4947640575} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5713 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 21124 23452 23800 25804 25921 26512 26593 26974 27235 27916 27940 28159 28291 28984 30702 30945 32819 34621 34717 36642 40486 40900 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5809 9855 9906 10098 10188 10350 10455 10461 10596 10617 10680 10698 10821 10896 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15471 15522 15825 15849 15876 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19678 19693 19744 19834 20764 21346 22462 23392 24229 24979 26110 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 40264 43846 43858 45094 46897 TCL: Reassign waters to push at step: 213100 PRESSURE: 464100 467.458 -108.081 -205.423 -310.317 -137.113 -74.8698 -267.666 231.305 -221.716 GPRESSURE: 464100 440.793 -54.5305 -163.497 -228.213 -33.0997 -282.868 -309.548 283.935 -284.296 PRESSAVG: 464100 -26.2363 -24.1922 -220.783 -212.222 -11.9481 -12.5901 -369.78 183.807 68.0498 GPRESSAVG: 464100 -26.7346 -23.595 -223.258 -209.571 -15.5292 -21.2731 -366.094 194.041 65.8847 ENERGY: 464100 2812.6838 12062.5938 6326.4862 247.6177 -121854.7762 1346.7974 754.7399 0.0000 30940.4926 -67363.3649 301.2939 -67147.3606 -67144.3237 300.6454 36.2101 41.1325 456820.1934 9.9551 7.8737 PRESSURE: 464150 -52.4477 127.134 470.989 167.173 -80.3249 -719.4 377.287 -184.785 332.699 GPRESSURE: 464150 -98.7939 192.83 493.141 113.401 -18.3728 -654.077 277.338 44.0925 412.897 PRESSAVG: 464150 47.6682 134.319 128.71 34.838 -18.9859 -266.687 62.3701 200.465 20.8624 GPRESSAVG: 464150 41.1262 140.844 136.871 26.2044 -10.6323 -274.055 49.1642 203.638 23.0124 ENERGY: 464150 2788.9335 12094.6594 6320.1809 250.4987 -121782.3936 1482.6205 736.9435 0.0000 30856.3790 -67252.1781 300.4748 -67036.6710 -67031.6751 300.3058 66.6422 98.5769 456642.2940 16.5149 17.8354 TCL: membrane dimensions at step 213200: {16.5395753364 -15.4625477082} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19432 19711 19822 19981 20485 20545 21124 23800 25804 25921 26512 26593 26974 27235 27916 27940 28144 28159 28291 28984 30702 30945 32819 34621 34717 36642 40900 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5587 9855 9906 10098 10188 10350 10455 10461 10590 10596 10614 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 15825 15849 15876 16068 16077 19030 19060 19123 19147 19333 19411 19558 19627 19678 19693 19744 19834 20764 21346 22462 23392 24229 24835 24979 26110 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 43858 45094 45319 46897 TCL: Reassign waters to push at step: 213200 PRESSURE: 464200 -180.896 359.286 5.5983 568.396 -169.948 54.4603 -20.1605 553.311 -228.067 GPRESSURE: 464200 -78.8342 315.087 95.1202 584.608 -123.88 70.6028 50.2 483.007 -275.754 PRESSAVG: 464200 -66.9416 -17.1887 299.64 154.524 -79.6358 -294.879 251.736 244.216 -84.7204 GPRESSAVG: 464200 -65.3139 -23.1015 302.082 158.987 -84.7584 -289.074 253.271 225.743 -81.6209 ENERGY: 464200 2762.4967 12191.5768 6292.1719 259.5584 -121829.8833 1578.7888 760.1016 0.0000 30848.8046 -67136.3845 300.4010 -66919.9700 -66919.1621 301.4254 -192.9704 -159.4894 456384.5806 -77.0993 -77.2311 PRESSURE: 464250 69.4379 -37.765 273.933 64.0656 30.0296 336.831 144.532 146.984 -149.28 GPRESSURE: 464250 80.7271 -103.403 251.745 134.058 116.13 435.214 284.78 133.299 -125.822 PRESSAVG: 464250 39.6963 -139.33 86.5972 40.5102 -79.0801 -125.353 63.3807 45.8995 -7.59637 GPRESSAVG: 464250 45.7824 -133.866 80.2627 46.4545 -82.6502 -115.913 79.1933 45.6942 -8.78719 ENERGY: 464250 2834.9712 12014.5729 6304.9680 257.2406 -122249.2096 1855.4906 723.3785 0.0000 31089.4529 -67169.1348 302.7444 -66949.8116 -66959.7345 302.1750 -16.6040 23.6785 455918.6079 -15.6601 -15.2183 TCL: membrane dimensions at step 213300: {16.5347667618 -15.4083072016} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19432 19711 19822 19981 20485 20545 21124 21874 23473 23800 25804 25921 26512 26593 26974 27916 27940 28144 28159 28291 28861 28984 30702 30945 32819 34621 34717 36633 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4855 5113 5809 9855 9906 9939 10098 10188 10350 10455 10461 10590 10596 10614 10617 10680 10698 10821 10896 14931 14949 14955 14994 15057 15066 15249 15288 15357 15387 15396 15471 15522 15825 15849 15876 16068 16077 19030 19060 19123 19147 19195 19333 19411 19558 19627 19678 19693 19744 19813 19834 20764 21346 22462 23392 24229 24979 26110 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38677 39643 39829 39946 40090 43627 43858 45094 46897 TCL: Reassign waters to push at step: 213300 PRESSURE: 464300 248.965 -174.526 -420.88 -191.2 3.75491 390.735 -284.082 74.187 -109.983 GPRESSURE: 464300 283.031 -331.395 -489.535 -234.683 148.319 312.068 -263.207 -30.0622 -184.185 PRESSAVG: 464300 47.9068 -153.094 -103.655 -62.2375 -51.0018 248.945 -63.7264 -69.6839 -62.7759 GPRESSAVG: 464300 41.7104 -150.824 -100.464 -66.6935 -41.436 245.986 -71.1826 -64.769 -63.2139 ENERGY: 464300 2788.5981 12112.1825 6289.0053 241.2957 -122198.5773 1859.0442 748.3820 0.0000 31068.0386 -67092.0309 302.5359 -66874.5505 -66876.2949 302.3872 47.5787 82.3882 455799.1506 -21.9570 -20.9798 PRESSURE: 464350 -204.073 317.284 -642.11 -20.9035 119.361 -2.61562 -265.578 -242.518 197.781 GPRESSURE: 464350 -152.911 310.624 -508.189 -20.9169 75.3594 87.4926 -245.517 -317.591 258.358 PRESSAVG: 464350 19.5088 128.328 -429.324 -75.194 -5.05916 161.982 -174.658 -176.562 66.1312 GPRESSAVG: 464350 29.7074 123.793 -424.78 -78.1318 -12.5517 154.01 -177.951 -180.49 62.2729 ENERGY: 464350 2792.1616 12034.7406 6266.9113 250.2016 -122026.6783 1694.4848 713.5488 0.0000 31026.5589 -67248.0708 302.1320 -67033.1355 -67023.2675 302.1526 37.6897 60.2688 456194.4905 26.8603 26.4762 TCL: membrane dimensions at step 213400: {16.5147396471 -15.4187901474} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5275 5284 5416 5482 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19432 19711 19822 19981 20485 20545 21124 23473 23800 25804 25921 26512 26593 26704 26974 26977 27916 27940 28159 28291 28861 28984 30702 30945 32819 34621 34717 34789 36642 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 9855 9906 9939 10098 10188 10350 10455 10461 10596 10617 10698 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15615 15825 15849 15876 16026 16068 16077 19030 19060 19123 19147 19195 19333 19357 19411 19558 19627 19678 19693 19744 19834 20764 21346 22462 24229 24835 24979 26110 26746 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39829 39946 40090 43846 45094 46897 TCL: Reassign waters to push at step: 213400 PRESSURE: 464400 106.218 -225.344 -112.64 -305.125 -99.9761 -370.551 193.757 -402.93 -346.67 GPRESSURE: 464400 21.5012 -184.401 -110.881 -66.4158 94.7966 -457.947 246.776 -423.961 -374.522 PRESSAVG: 464400 147.579 334.112 -394.004 140.08 71.1843 31.2963 -33.6497 -137.54 -62.0806 GPRESSAVG: 464400 142.768 336.295 -395.926 150.696 73.6054 37.5373 -29.245 -139.922 -58.5048 ENERGY: 464400 2770.3195 12005.6415 6336.1487 261.2426 -121932.4735 1726.6758 737.5396 0.0000 30844.8880 -67250.0178 300.3629 -67034.9051 -67029.8131 301.6013 -113.4758 -86.0749 457458.8914 52.2274 52.6230 PRESSURE: 464450 -366.53 -105.923 -135.273 224.532 -188.353 -440.517 -106.814 -356.649 132.018 GPRESSURE: 464450 -257.978 -116.734 -200.987 229.854 -125.126 -480.677 -82.3721 -207.441 13.7067 PRESSAVG: 464450 -56.7462 -72.4052 10.9004 34.5323 -5.45134 -212.09 186.805 -84.5906 121.45 GPRESSAVG: 464450 -59.7172 -77.9321 -5.97584 25.2804 2.75281 -202.163 178.88 -81.527 113.987 ENERGY: 464450 2859.7680 12161.4377 6256.7429 274.9790 -121705.7437 1415.1207 737.0512 0.0000 30835.8297 -67164.8144 300.2747 -66944.2372 -66959.1749 300.8576 -140.9550 -123.1324 457407.8177 19.7510 19.0076 TCL: membrane dimensions at step 213500: {16.5196034755 -15.4460327348} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 21124 21874 23800 25804 25921 26512 26593 26974 27235 27916 27940 28159 28291 28984 30702 30945 32819 34621 34717 34789 36642 40810 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5113 9855 9906 9939 10098 10188 10350 10455 10461 10590 10596 10614 10617 10698 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15522 15615 15825 15849 15876 16068 16077 19030 19060 19123 19147 19195 19333 19411 19558 19627 19678 19693 19744 19834 19861 20764 21346 22462 24229 24835 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38761 39643 39829 39946 40090 43627 43846 43858 45094 46897 TCL: Reassign waters to push at step: 213500 PRESSURE: 464500 -221.318 -447.639 114.781 258.648 602.605 52.4241 -344.329 133.811 -74.8703 GPRESSURE: 464500 -177.268 -471.353 133.535 256.353 635.052 72.1931 -296.486 213.017 -61.6847 PRESSAVG: 464500 56.6137 -472.96 195.977 97.2852 15.4768 -111.014 -16.9402 -67.7518 5.79954 GPRESSAVG: 464500 56.9511 -476.413 212.083 107.907 10.503 -115.664 -26.2991 -69.7777 6.87694 TIMING: 464500 CPU: 6003.94, 0.0280668/step Wall: 6003.94, 0.0280668/step, 0.292363 hours remaining, 87797 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 464500 2837.7703 12195.2927 6284.4888 270.1978 -121726.4917 1558.7277 728.8378 0.0000 30755.0510 -67096.1256 299.4881 -66877.4050 -66888.4861 300.8564 102.1389 132.0332 457701.1423 25.9634 24.7770 PRESSURE: 464550 -716.309 -92.483 -62.9774 426.618 538.801 174.335 -145.08 181.708 -57.7566 GPRESSURE: 464550 -693.397 -167.801 -102.219 460.116 585.523 170.585 -43.5522 136.57 -61.1781 PRESSAVG: 464550 -79.1511 -353.147 132.989 339.849 81.1217 51.0477 -250.666 75.1779 -39.6255 GPRESSAVG: 464550 -82.7706 -359.751 127.915 339.203 84.6957 42.6224 -233.073 91.7928 -39.2586 ENERGY: 464550 2777.3146 12050.2315 6328.1650 256.4436 -121746.2326 1620.2972 737.1973 0.0000 30855.2721 -67121.3113 300.4640 -66904.0186 -66907.7811 301.1549 -78.4216 -56.3509 457712.3484 -12.5516 -12.4445 TCL: membrane dimensions at step 213600: {16.512509641 -15.4467357099} TCL: Waters to push Up: 4453 4501 4564 4834 4840 4882 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20545 21124 23800 25180 25804 25921 26512 26593 26974 27235 27916 27940 28159 28291 28861 28984 30702 30945 32819 34621 34717 34789 36642 40486 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 9855 9906 9939 10098 10101 10188 10350 10455 10461 10590 10596 10614 10617 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 15849 15876 16026 16068 16077 19030 19060 19123 19147 19195 19333 19411 19558 19627 19678 19693 19744 19813 19834 20764 21346 23392 24229 24979 25393 26110 26113 27346 27514 28618 30876 30882 30897 32807 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38677 38761 39643 39829 39946 40090 43627 43846 43858 46897 TCL: Reassign waters to push at step: 213600 PRESSURE: 464600 15.7722 106.111 -211.48 90.6947 -308.569 -66.879 101.357 -121.816 314.658 GPRESSURE: 464600 -27.1844 53.5359 -219.826 63.4943 -281.367 -41.1383 143.664 -206.88 353.807 PRESSAVG: 464600 28.5022 -21.7701 -224.67 198.071 22.223 -71.6873 -75.7234 -52.4987 42.4135 GPRESSAVG: 464600 26.703 -10.6075 -227.273 181.288 21.7382 -65.4152 -82.2946 -66.5467 50.5721 ENERGY: 464600 2824.5665 12133.4588 6288.0139 258.2449 -121986.3138 1736.3956 731.3569 0.0000 30830.5405 -67183.7368 300.2232 -66966.4299 -66969.9770 300.9979 7.2871 15.0852 457157.3714 31.0462 33.0044 PRESSURE: 464650 287.684 332.708 389.413 175.623 -475.513 277.081 346.419 -98.1001 286.833 GPRESSURE: 464650 344.173 395.315 483.996 23.4372 -439.906 196.588 202.956 -229.886 259.341 PRESSAVG: 464650 40.6179 75.3045 3.71235 -19.3669 21.9668 22.7968 163.751 -198.9 -29.3867 GPRESSAVG: 464650 39.0911 59.8909 9.57726 0.413186 26.6925 31.542 166.585 -206.292 -29.7236 ENERGY: 464650 2811.9183 12072.5192 6358.1585 253.0690 -121856.2381 1618.9044 717.7788 0.0000 30836.7739 -67187.1160 300.2839 -66970.7876 -66973.6708 301.3556 33.0013 54.5359 457582.6495 11.0660 12.0200 TCL: membrane dimensions at step 213700: {16.5097983472 -15.4203271151} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5020 5215 5218 5284 5416 5482 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20545 21124 21766 23452 23800 25180 25804 25921 26512 26593 26704 26974 26977 27235 27940 28159 28291 28861 28984 30702 30945 34621 34717 34789 36642 40486 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 5113 9855 9906 10098 10188 10350 10434 10455 10461 10545 10590 10596 10614 10617 10698 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 15876 16068 16077 19030 19060 19123 19147 19195 19333 19357 19411 19558 19627 19678 19693 19744 19834 20764 21346 22462 23392 24229 24979 27346 27514 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38677 38761 39643 39829 39946 40090 43858 46897 TCL: Reassign waters to push at step: 213700 PRESSURE: 464700 50.1282 68.7029 160.442 8.08412 -131.073 373.402 52.2889 -99.6196 -204.624 GPRESSURE: 464700 139.429 184.545 251.898 19.0016 -151.118 469.711 39.7342 -198.523 -198.233 PRESSAVG: 464700 42.7398 85.6661 284.056 -45.054 -16.3825 276.062 157.498 -203.325 -53.9123 GPRESSAVG: 464700 46.7606 93.1233 281.356 -41.5404 -22.075 264.822 157.327 -199.425 -45.3992 ENERGY: 464700 2761.3831 11958.9981 6311.5776 244.6509 -121805.3969 1644.6348 711.8623 0.0000 30918.5531 -67253.7371 301.0802 -67042.4854 -67027.4919 300.9116 -95.1896 -69.9738 457300.2440 -9.1850 -6.9045 PRESSURE: 464750 -450.6 70.4247 -21.815 114.586 -203.126 75.7178 -89.2405 116.999 -79.9658 GPRESSURE: 464750 -318.628 8.87429 -110.585 201.946 -156.247 12.9148 -193.68 130.228 -184.293 PRESSAVG: 464750 46.0771 78.9245 152.359 71.4499 -28.9291 244.872 11.8292 -14.6571 72.906 GPRESSAVG: 464750 50.3929 72.8094 152.14 62.9705 -33.4411 241.012 12.6348 -8.73155 64.2846 ENERGY: 464750 2746.0067 12128.3260 6297.0786 288.2847 -122082.3789 1777.9465 723.2631 0.0000 30954.4727 -67167.0008 301.4300 -66952.6387 -66952.4583 301.5237 -244.5641 -219.7226 456899.7056 30.0180 27.0788 TCL: membrane dimensions at step 213800: {16.4748756115 -15.379697706} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19432 19711 19822 19981 20485 21124 23800 25180 25804 25921 26512 26704 26977 27235 27916 27940 28159 28291 28861 28984 30702 30945 32819 34621 34717 36642 40486 40810 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 9855 9906 10098 10188 10350 10455 10461 10545 10590 10596 10617 10698 10821 10896 14931 14949 14955 14994 15288 15357 15387 15396 15471 15522 15825 15849 15876 16026 16068 16077 19030 19060 19123 19147 19195 19333 19357 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26110 26113 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 38677 38761 38833 39643 39829 39946 40090 43846 43858 45094 TCL: Reassign waters to push at step: 213800 PRESSURE: 464800 109.369 -25.5005 -627.475 -73.5773 76.4683 -167.409 -248.111 268.636 484.012 GPRESSURE: 464800 39.6925 34.5546 -702.851 -82.1813 199.336 -114.288 -182.493 231.707 441.863 PRESSAVG: 464800 -19.2976 -66.2219 -365.153 -82.0995 -71.3592 175.481 -169.903 497.799 -24.3805 GPRESSAVG: 464800 -23.8204 -68.3401 -365.866 -79.1112 -71.6716 176.633 -166.179 498.847 -23.4819 ENERGY: 464800 2750.6641 12145.7407 6313.2179 254.9429 -122077.1744 1740.4968 753.0286 0.0000 30976.7877 -67142.2957 301.6473 -66924.7117 -66934.1375 302.0028 223.2833 226.9637 456678.0773 -38.3458 -39.6580 PRESSURE: 464850 -276.627 135.719 -164.493 31.9021 -193.354 -295.049 150.654 186.21 -17.6324 GPRESSURE: 464850 -173.574 285.514 -190.373 -6.08637 -156.353 -154.311 228.77 251.327 -54.2564 PRESSAVG: 464850 48.5822 64.2709 -430.681 -27.8722 11.1133 -59.673 -20.0637 450.406 -23.4806 GPRESSAVG: 464850 43.291 82.5685 -427.726 -33.6051 14.8756 -52.4837 -22.5852 446.622 -21.8627 ENERGY: 464850 2760.9621 12093.6965 6404.7963 276.6072 -121835.9459 1467.4424 726.6895 0.0000 30819.2529 -67286.4990 300.1133 -67065.9392 -67081.9548 300.8009 -162.5378 -128.0609 456664.0718 12.0717 12.1013 TCL: membrane dimensions at step 213900: {16.4852764567 -15.3721613778} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19432 19711 19822 19981 20485 20539 21124 23452 23800 25180 25804 25921 26512 26593 26704 26977 27235 27916 27940 28159 28291 28861 28984 30702 30945 32819 34621 34717 36642 40486 40810 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5113 5200 9855 9906 10098 10188 10350 10455 10461 10545 10590 10596 10617 10698 10818 10821 10896 14931 14949 14955 14994 15066 15288 15357 15387 15396 15522 15825 15876 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19627 19678 19693 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 38677 38761 39643 39829 40090 43846 43858 45094 45439 TCL: Reassign waters to push at step: 213900 PRESSURE: 464900 453.456 -47.0063 312.696 16.1984 730.61 374.505 226.268 327.513 224.675 GPRESSURE: 464900 563.211 -72.7427 359.303 15.3176 691.987 237.192 90.3428 294.927 218.978 PRESSAVG: 464900 -1.253 -42.8923 -12.5728 -91.2381 -8.48927 -140.491 49.0649 54.9578 -22.7585 GPRESSAVG: 464900 3.60697 -62.3873 -25.6448 -95.8017 -11.6488 -141.727 58.8651 58.3719 -26.2556 ENERGY: 464900 2705.7494 11925.3709 6330.2470 265.7837 -121922.8468 1789.6962 719.0099 0.0000 30861.7164 -67325.2733 300.5268 -67112.8247 -67100.6798 300.4594 469.5802 491.3919 456348.3276 -10.8336 -11.4325 PRESSURE: 464950 705.872 -417.881 351.83 -158.634 -472.838 -173.452 279.147 -560.261 132.961 GPRESSURE: 464950 685.248 -490.569 259.732 -116.157 -412.338 -191.367 407.573 -609.855 130.027 PRESSAVG: 464950 -107.411 -256.837 132.168 -44.4546 -61.6849 -200.774 39.5656 -434.007 -64.7989 GPRESSAVG: 464950 -104.865 -246.271 131.532 -39.0942 -58.7449 -201.646 29.1704 -429.488 -71.4985 ENERGY: 464950 2760.4280 12158.0560 6299.2017 261.7408 -121824.1298 1388.0460 742.4139 0.0000 30993.1807 -67221.0628 301.8070 -67005.6362 -67006.1387 301.4124 121.9982 134.3124 456860.4830 -77.9650 -78.3693 TCL: membrane dimensions at step 214000: {16.4645166544 -15.3338445968} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5275 5284 5416 5482 5713 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19390 19711 19822 19981 20485 20539 21124 23800 25180 25804 25921 26512 26704 26977 27940 28159 28291 28861 28984 30702 30945 32819 34621 34717 36642 40486 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 9855 9906 10098 10188 10350 10455 10461 10545 10614 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15522 15825 15849 15876 16026 16068 16077 19030 19060 19123 19147 19333 19411 19558 19627 19678 19693 19744 19834 19861 20764 21346 22462 24229 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 38677 38761 39643 39829 39946 40090 43846 43858 45094 TCL: Reassign waters to push at step: 214000 WRITING COORDINATES TO DCD FILE AT STEP 465000 WRITING COORDINATES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART COORDINATES PRESSURE: 465000 -297.236 -245.713 351.14 -161.536 36.5321 12.1499 258.182 -180.482 -20.7962 GPRESSURE: 465000 -296.65 -218.105 192.877 -76.0064 -23.6016 1.2716 201.383 -133.38 79.6436 PRESSAVG: 465000 58.655 -227.663 338.344 -16.5819 -19.4415 -234.043 222.144 -504.407 100.246 GPRESSAVG: 465000 61.763 -229.544 344.662 -22.5716 -18.0714 -231.877 228.745 -500.547 104.864 TIMING: 465000 CPU: 6017.96, 0.0280354/step Wall: 6017.96, 0.0280354/step, 0.288142 hours remaining, 88076 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 465000 2753.3746 12097.3434 6316.7105 277.3941 -121980.9022 1601.4338 749.4009 0.0000 30966.6654 -67218.5795 301.5488 -66998.7660 -67012.5958 301.4058 -93.8335 -80.2028 456698.7622 46.4864 49.5186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 WRITING VELOCITIES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 465050 -553.854 45.2824 -123.61 4.09022 -363.749 -275.016 -38.0019 -444.393 -31.8622 GPRESSURE: 465050 -508.055 43.1397 -148.605 -1.31405 -320.535 -187.843 153.455 -233.708 -61.9604 PRESSAVG: 465050 -17.6494 -206.81 142.405 -216.456 -21.994 12.1226 183.104 -97.7346 -3.44349 GPRESSAVG: 465050 -22.277 -201.341 146.212 -208.488 -23.0315 15.8016 182.249 -88.4755 9.1386 ENERGY: 465050 2827.3258 12073.0290 6330.5970 274.6723 -121792.1469 1391.6045 716.4383 0.0000 30954.2526 -67224.2274 301.4279 -67010.3947 -67004.4497 301.2858 -316.4887 -296.8501 456778.4436 -14.3623 -12.0566 TCL: membrane dimensions at step 214100: {16.4550419444 -15.276154261} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5275 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21874 23800 25180 25804 25921 26512 26704 27235 27916 27940 28159 28291 28861 28984 30702 30945 32819 34621 34717 36642 40486 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10098 10188 10350 10455 10461 10545 10590 10596 10614 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15066 15288 15357 15387 15396 15522 15825 15849 15876 16026 16068 16077 19030 19060 19123 19147 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 38677 38761 38833 39643 39829 39946 40090 43627 43858 45094 TCL: Reassign waters to push at step: 214100 PRESSURE: 465100 -231.385 -147.142 -435.947 -212.742 847.421 219.349 -231.177 54.7339 -111.034 GPRESSURE: 465100 -94.9277 -167.122 -494.396 -302.628 764.804 213.009 -253.625 61.6432 -116.783 PRESSAVG: 465100 -77.1395 -178.072 -100.524 -174.835 53.9926 278.383 46.4333 111.664 174.785 GPRESSAVG: 465100 -78.5382 -184.24 -102.087 -173.34 55.0362 279.046 46.1757 95.787 169.013 ENERGY: 465100 2731.3002 12098.4136 6307.2527 248.6622 -121867.3279 1462.7702 731.1607 0.0000 31029.7007 -67258.0676 302.1626 -67042.4365 -67040.3629 301.3703 168.3339 184.3644 456687.8478 50.5460 48.5037 PRESSURE: 465150 311.173 88.8385 -215.893 -75.9695 -63.4251 391.163 -37.599 287.928 24.2015 GPRESSURE: 465150 300.471 -10.9873 -187.9 -118.829 -10.1638 477.74 -92.0137 262.114 39.7159 PRESSAVG: 465150 61.6912 88.4481 -256.644 -37.2611 -14.3623 399.753 -70.8683 274.941 -82.3524 GPRESSAVG: 465150 58.6724 94.627 -266.151 -52.1606 -10.0212 394.296 -58.4442 265.43 -82.3563 ENERGY: 465150 2776.2262 12149.0380 6285.7069 264.1080 -122169.3545 1563.3081 707.9385 0.0000 31105.5472 -67317.4816 302.9012 -67101.2799 -67100.3013 301.0148 90.6497 110.0078 456337.3209 -11.6745 -11.2350 TCL: membrane dimensions at step 214200: {16.4362077911 -15.2325992215} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 23800 25180 25804 25921 26512 26704 27235 27916 27940 28159 28291 28861 28984 30702 30945 34621 34717 36642 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 9855 9906 10098 10188 10350 10353 10455 10461 10545 10617 10680 10698 10818 10821 10896 14931 14949 14955 14994 15066 15288 15357 15387 15396 15471 15522 15825 15876 16026 16068 16077 19030 19060 19123 19147 19333 19411 19558 19564 19627 19678 19693 19744 19834 19861 20764 21346 22462 23392 24229 24979 25456 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39643 39829 39946 40090 43627 43858 45094 TCL: Reassign waters to push at step: 214200 PRESSURE: 465200 -685.451 334.099 -102.374 198.964 108.404 -642.571 87.1642 -437.762 286.97 GPRESSURE: 465200 -643.399 494.261 -94.1941 197.112 119.985 -453.575 -44.9346 -460.635 333.317 PRESSAVG: 465200 -41.7182 0.354272 -64.4086 -182.7 15.2868 -248.559 146.241 -243.819 -46.9004 GPRESSAVG: 465200 -29.9912 1.61739 -70.8698 -176.451 7.90309 -247.588 146.241 -234.557 -48.5467 ENERGY: 465200 2807.1529 12105.0238 6324.0728 264.4588 -122179.9375 1699.6927 711.4367 0.0000 31024.9985 -67243.1013 302.1168 -67029.0042 -67021.8627 302.0672 -96.6924 -63.3654 456051.2844 -24.4439 -23.5449 PRESSURE: 465250 673.659 -101.683 -47.4684 -258.252 578.562 -505.367 -163.857 -148.078 993.411 GPRESSURE: 465250 662.63 -83.2651 -54.2127 -246.259 604.122 -509.115 -94.7658 -196.414 1047.63 PRESSAVG: 465250 33.0231 140.573 33.3259 21.2178 13.921 -515.092 44.6271 -192.687 43.1937 GPRESSAVG: 465250 32.8555 140.158 39.5378 20.5007 15.0549 -504.234 40.8084 -190.498 46.8456 ENERGY: 465250 2829.2691 12125.5196 6297.1534 250.2491 -122213.2306 1853.3321 687.8670 0.0000 30907.1386 -67262.7015 300.9691 -67049.4834 -67037.8478 301.2775 748.5439 771.4600 456073.1636 30.0459 31.5853 TCL: membrane dimensions at step 214300: {16.4443284211 -15.2733584608} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5713 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20545 21124 21874 23800 25180 25804 25921 26512 26704 27940 28159 28291 28861 28984 30702 30945 32819 34621 34717 36642 40486 40900 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 9855 9906 10098 10188 10350 10455 10461 10545 10617 10680 10698 10818 10821 14931 14949 14955 14994 15057 15066 15357 15387 15396 15471 15522 15825 15876 16026 16068 16077 19030 19060 19123 19147 19333 19411 19450 19558 19564 19627 19678 19693 19744 19834 19861 20764 21346 22462 23392 24229 24979 25456 26113 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 39643 39829 40090 43858 45094 TCL: Reassign waters to push at step: 214300 PRESSURE: 465300 -525.923 210.948 -48.832 93.4724 -1.05542 -455.191 -129.03 -65.3528 812.004 GPRESSURE: 465300 -385.846 299.657 -24.1138 -33.9546 42.2875 -528.406 -120.798 -20.4186 729.392 PRESSAVG: 465300 -66.0817 67.0571 -60.1424 -89.5609 16.1338 -437.639 -76.0357 -33.5557 38.2774 GPRESSAVG: 465300 -56.8524 72.9311 -42.4144 -92.6 19.7068 -449.921 -81.6679 -36.7198 28.6319 ENERGY: 465300 2875.5239 12038.5948 6288.4070 257.7700 -122362.3260 1750.6892 735.5862 0.0000 30956.1694 -67459.5854 301.4465 -67244.6308 -67234.7532 300.7904 95.0084 128.6113 456203.9947 -3.8902 -2.8379 PRESSURE: 465350 -532.25 -64.3646 -195.209 19.3156 87.8788 -264.755 -244.5 -42.26 152.428 GPRESSURE: 465350 -432.038 -48.409 -293.131 -110.285 49.8851 -229.737 -171.743 63.5465 190.189 PRESSAVG: 465350 82.68 135.061 -21.3688 141.675 -21.3378 -319.672 -96.8084 -52.7081 162.388 GPRESSAVG: 465350 78.8759 132.815 -29.9606 141.666 -25.9057 -314.179 -94.1641 -46.7438 168.249 ENERGY: 465350 2817.9072 11994.6433 6382.7315 277.6522 -122289.0825 1728.5212 724.9738 0.0000 30793.9612 -67568.6922 299.8670 -67348.6433 -67358.9162 301.6458 -97.3143 -63.9878 456773.3067 74.5766 73.7399 TCL: membrane dimensions at step 214400: {16.466585267 -15.2924924146} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21766 21874 23800 25180 25804 25921 26512 26704 27235 27940 28159 28291 28984 30702 30945 32819 34621 34717 36633 36642 40486 40900 40939 42904 42922 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5323 5809 9855 9906 10098 10188 10350 10353 10455 10461 10545 10596 10617 10680 10698 10821 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19411 19558 19564 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 25456 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38497 38677 39643 39829 40090 40264 43627 43858 45094 45253 TCL: Reassign waters to push at step: 214400 PRESSURE: 465400 -443.463 -64.3881 -17.0927 339.153 -85.867 -49.1764 -209.55 192.67 50.2081 GPRESSURE: 465400 -328.509 -171.562 -48.9964 355.209 -148.903 -138.486 -57.289 357.228 115.586 PRESSAVG: 465400 -73.044 -132.121 150.073 133.438 -30.2381 -166.983 19.3091 32.036 -87.8708 GPRESSAVG: 465400 -72.8901 -129.042 149.173 130.772 -37.4695 -175.627 18.6233 37.5829 -85.3052 ENERGY: 465400 2779.3108 12068.2672 6317.8761 247.3053 -122303.7769 1682.4975 722.4395 0.0000 30838.2195 -67647.8609 300.2980 -67434.6412 -67422.5670 300.5312 -159.7074 -120.6083 457341.0399 -63.7177 -65.2216 PRESSURE: 465450 38.7709 -150.234 435.407 -25.8158 -228.612 -133.559 94.8916 -160.269 110.179 GPRESSURE: 465450 -22.2623 -263.617 529.763 13.4641 -185.362 -81.4524 93.3442 -273.128 221.489 PRESSAVG: 465450 -59.0469 -190.773 244.877 113.329 -17.9864 -151.931 -68.0359 -35.3065 22.5377 GPRESSAVG: 465450 -60.8333 -188.443 242.069 115.748 -21.1839 -147.23 -63.3585 -43.1518 25.5521 ENERGY: 465450 2776.6760 11967.1330 6312.5835 264.0015 -122326.6122 1732.2058 708.5767 0.0000 30921.6876 -67643.7481 301.1108 -67431.0117 -67414.8151 300.6615 -26.5541 4.6216 457551.3730 -18.1652 -18.8217 TCL: membrane dimensions at step 214500: {16.4671325039 -15.3075199853} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5713 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 16242 19126 19132 19300 19390 19432 19711 19822 19981 20485 20539 21124 21766 21874 23452 23800 25180 25804 25921 26512 26593 26704 26977 27940 28159 28291 28861 28984 30702 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4948 5113 5200 9855 9906 10098 10188 10350 10455 10461 10545 10596 10617 10680 10698 10818 10821 14931 14949 14955 14994 15066 15288 15357 15387 15396 15522 15825 15849 16026 16068 16077 19030 19060 19123 19147 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 24229 24979 26113 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38497 38671 38677 39643 39829 39946 40090 43627 43858 45094 45253 TCL: Reassign waters to push at step: 214500 PRESSURE: 465500 -167.291 30.7541 45.8007 -306.793 263.409 61.8417 193.171 -272.424 124.224 GPRESSURE: 465500 -135.611 49.5345 103.129 -217.884 201.157 6.85251 154.766 -144.647 224.264 PRESSAVG: 465500 23.0796 -80.9597 248.724 -219.997 64.6101 36.2328 50.3225 -164.442 -86.5157 GPRESSAVG: 465500 25.9637 -90.954 258.775 -215.911 61.8091 23.5619 44.0208 -157.874 -88.6944 TIMING: 465500 CPU: 6031.97, 0.0280109/step Wall: 6031.97, 0.0280109/step, 0.284 hours remaining, 87808 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 465500 2721.7738 12037.2359 6321.5745 270.0128 -122437.7744 1794.4045 713.4362 0.0000 30812.2173 -67767.1195 300.0448 -67551.2913 -67545.8772 300.0356 73.4473 96.6030 457530.3133 0.3913 -0.3072 PRESSURE: 465550 519.795 430.581 -322.434 53.0069 -325.197 87.5655 5.4875 -54.5164 -184.497 GPRESSURE: 465550 526.555 365.515 -377.167 84.4345 -159.983 5.07538 179.28 -10.7949 -227.012 PRESSAVG: 465550 -10.7939 103.904 -186.933 -279.473 56.3363 155.868 126.461 -97.0513 -3.99621 GPRESSAVG: 465550 -5.81986 106.494 -189.68 -266.925 46.6279 167.375 124.878 -104.456 -1.18229 ENERGY: 465550 2790.5556 12026.0890 6273.1185 253.6247 -122352.2950 1675.9502 727.0166 0.0000 30871.5985 -67734.3418 300.6230 -67517.1081 -67520.0703 300.1187 3.3670 46.5200 457113.6181 13.8487 13.2086 TCL: membrane dimensions at step 214600: {16.4825533967 -15.2791226672} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 19126 19132 19300 19390 19711 19981 20485 20539 20818 21124 21874 23800 25180 25804 25921 26512 26593 26704 26977 27235 27916 27940 28159 28291 28861 28984 30702 30945 32654 32819 34621 34717 36642 40486 40810 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4948 5113 5200 5662 9855 9906 10098 10188 10350 10455 10461 10545 10617 10680 10698 10818 10821 14931 14949 14955 14994 15288 15357 15387 15396 15522 15825 15849 16068 16077 19030 19060 19123 19147 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 24229 24979 26113 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38497 38677 38833 39643 39829 39946 40090 43627 43858 TCL: Reassign waters to push at step: 214600 PRESSURE: 465600 316.634 28.663 -354.131 -81.4567 -136.271 -162.942 -52.4472 27.6605 -287.448 GPRESSURE: 465600 281.152 -190.706 -348.745 41.3436 -60.5459 -182.969 -83.932 12.4979 -221.618 PRESSAVG: 465600 -3.9396 321.067 -259.583 69.0353 55.3306 -39.086 62.8286 0.575631 7.63348 GPRESSAVG: 465600 -3.60968 324.065 -256.641 60.7869 62.4098 -47.2358 61.6965 10.8797 0.509016 ENERGY: 465600 2751.0722 12148.0454 6320.6751 253.4265 -122622.6972 1982.5299 691.8944 0.0000 30779.3236 -67695.7303 299.7244 -67479.9561 -67476.0416 300.0079 -35.6950 -0.3374 456350.2186 19.6748 19.7697 PRESSURE: 465650 -205.534 -310.797 304.586 -254.281 -676.41 -5.74687 240.765 160.861 -42.1994 GPRESSURE: 465650 -179.529 -193.917 323.769 -188.3 -698.236 13.4079 157.109 165.535 54.4528 PRESSAVG: 465650 0.65396 28.6164 44.7971 9.90501 37.9108 -136.203 137.516 44.3318 -8.95527 GPRESSAVG: 465650 0.299903 29.7451 45.8216 18.2523 26.6999 -129.209 131.31 34.9532 1.06418 ENERGY: 465650 2841.1632 11999.8543 6266.0491 261.7678 -122422.6120 1957.4386 696.6356 0.0000 30602.0713 -67797.6321 297.9984 -67583.5191 -67574.3680 299.0852 -308.0478 -274.4373 456744.0387 9.8698 9.3547 TCL: membrane dimensions at step 214700: {16.5055088182 -15.2758293469} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 19126 19132 19300 19390 19432 19981 20485 20539 20818 21124 21874 23800 25180 25804 25921 26704 26977 27235 27916 27940 28159 28291 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10596 10698 10818 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19147 19333 19411 19450 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36850 37252 37558 38086 38497 38677 38833 39643 39829 39946 40090 43858 TCL: Reassign waters to push at step: 214700 PRESSURE: 465700 451.229 -151.407 234.199 -1.35561 -127.964 -54.0533 51.952 -167.111 33.679 GPRESSURE: 465700 529.72 -148.034 297.45 30.4847 -67.6202 34.6803 76.7066 -209.092 18.559 PRESSAVG: 465700 -9.94355 -164.175 115.032 -30.4833 1.56934 -135.583 -98.4465 -113.847 39.5016 GPRESSAVG: 465700 -8.78829 -156.33 113.065 -37.6959 0.777065 -139.589 -91.7979 -113.574 38.4829 ENERGY: 465700 2721.7219 12126.9295 6283.4189 261.5056 -122363.8306 1836.4212 735.7518 0.0000 30579.1706 -67818.9111 297.7754 -67598.6671 -67613.1105 299.3327 118.9811 160.2196 456514.2891 10.3758 10.1572 PRESSURE: 465750 -329.525 -123.82 -510.29 -42.1116 -205.544 -18.9653 -171.647 -248.667 85.5272 GPRESSURE: 465750 -299.444 -163.616 -485.336 -27.7721 -235.804 59.0206 -24.4512 -286.559 90.4807 PRESSAVG: 465750 2.03188 -217.834 -98.1398 -136.662 31.1425 67.5103 -58.9456 -108.702 -33.6463 GPRESSAVG: 465750 2.05313 -224.052 -99.823 -142.239 31.2651 64.0384 -60.7246 -108.183 -34.0223 ENERGY: 465750 2744.6114 12155.2535 6305.6526 231.0384 -122610.0236 1847.9995 743.0525 0.0000 30824.2279 -67758.1877 300.1617 -67541.7377 -67541.8260 300.4379 -149.8471 -148.2556 456910.8091 -0.1573 -0.2347 TCL: membrane dimensions at step 214800: {16.5306324008 -15.2703479761} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 19126 19132 19300 19390 19711 19981 20485 20539 20818 21124 21766 21874 23800 25804 25921 26512 26977 27235 27916 27940 28159 28291 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5662 5809 9855 9906 9909 10098 10188 10350 10353 10455 10461 10545 10596 10680 10698 10818 10821 10896 14931 14949 14955 14994 15057 15066 15288 15357 15387 15396 15471 15522 15825 15849 16026 16068 16077 19030 19060 19123 19147 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 26113 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 39829 40090 43858 45253 TCL: Reassign waters to push at step: 214800 PRESSURE: 465800 -696.562 -55.5186 -141.14 -202.927 -52.8516 87.4878 463.74 -202.204 -582.245 GPRESSURE: 465800 -664.025 25.1922 -13.8965 -359.42 -24.5523 40.318 437.207 -205.547 -578.828 PRESSAVG: 465800 67.9086 -135.841 -313.362 -183.852 27.2269 73.0384 246.354 -243.866 44.6494 GPRESSAVG: 465800 67.3064 -140.043 -314.666 -173.401 28.8978 72.4589 250.98 -243.078 41.7743 ENERGY: 465800 2827.8278 12101.5698 6272.6962 260.6839 -122207.5614 1506.9911 723.1653 0.0000 30763.0748 -67751.5525 299.5662 -67536.8615 -67532.7924 299.7858 -443.8863 -422.4685 457008.4615 46.5950 45.9928 PRESSURE: 465850 363.072 -21.0737 -107.014 -141.868 292.382 -143.352 279.113 -70.2999 -383.718 GPRESSURE: 465850 361.013 4.43918 -10.2364 -95.4273 332.193 -59.1053 281.498 -49.797 -315.489 PRESSAVG: 465850 -14.6461 -2.35508 -232.714 -136.286 86.4384 -80.1832 240.581 -185.653 -69.6078 GPRESSAVG: 465850 -20.7242 3.65295 -230.466 -142.298 86.496 -78.3541 241.398 -181.106 -58.7187 ENERGY: 465850 2722.9120 11992.4374 6279.0196 235.6242 -122094.8480 1612.4214 752.0727 0.0000 30762.8425 -67737.5183 299.5640 -67519.2913 -67527.8342 299.0387 90.5789 125.9056 456500.8433 0.7282 2.3510 TCL: membrane dimensions at step 214900: {16.5989989665 -15.2930470609} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5611 5713 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16227 19126 19132 19390 19711 19981 20485 20539 20818 21124 21874 23800 25180 25804 25921 26512 26593 26977 27235 27916 27940 28159 28291 28984 30702 30867 30945 32819 34621 34717 36642 40486 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4771 4777 4855 4948 5113 5200 5662 5809 9855 9906 10098 10188 10350 10353 10455 10461 10545 10596 10680 10698 10818 10821 14931 14949 14994 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19558 19627 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 36588 36657 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 39946 40090 43627 43858 45094 45439 TCL: Reassign waters to push at step: 214900 PRESSURE: 465900 -372.102 -140.03 282.887 45.3152 -250.664 -91.2134 244.362 293.502 240.664 GPRESSURE: 465900 -290.015 43.8558 282.243 -117.94 -265.14 -58.9185 240.552 83.5299 281.536 PRESSAVG: 465900 -154.428 72.0598 55.9546 126.949 -4.01678 -188.882 209.201 140.237 -53.5719 GPRESSAVG: 465900 -151.093 76.8608 53.0324 131.481 -1.69962 -179.676 204.12 123.137 -55.4363 ENERGY: 465900 2736.2730 12115.0160 6314.0977 249.1805 -122445.5843 1944.5305 745.4566 0.0000 30623.5839 -67717.4461 298.2079 -67504.9164 -67494.9715 298.9003 -127.3672 -91.2065 456833.0286 -70.6723 -69.4097 PRESSURE: 465950 537.72 181.378 444.776 514.517 -139.307 61.2843 158.616 336.061 -626.243 GPRESSURE: 465950 528.534 145.23 365.911 514.452 -103.826 127.166 91.4995 265.99 -571.836 PRESSAVG: 465950 -18.6618 -58.4208 334.338 211.434 8.15474 -16.8008 146.145 378.003 72.9873 GPRESSAVG: 465950 -16.4585 -64.5152 330.574 211.575 3.75296 -17.9111 148.332 387.661 70.962 ENERGY: 465950 2694.8431 12027.6071 6273.5336 251.6460 -122520.9404 1900.3731 727.8524 0.0000 30792.3276 -67852.7575 299.8511 -67641.1061 -67629.4763 300.1800 -75.9431 -49.0426 456749.6668 20.8267 19.4188 TCL: membrane dimensions at step 215000: {16.5645977146 -15.3211719822} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16227 19126 19132 19300 19390 19711 19981 20485 21124 21766 21874 23800 25180 25804 25921 26512 26593 26977 27235 27916 27940 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5662 5809 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10680 10698 14931 14949 14955 14994 15057 15066 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 39946 40090 43627 43858 45439 TCL: Reassign waters to push at step: 215000 PRESSURE: 466000 98.3559 -519.331 183.665 -177.985 -74.6813 -203.462 -29.9677 -360.267 112.112 GPRESSURE: 466000 172.515 -457.663 124.263 -97.7821 39.0472 -119.76 67.9566 -436.419 14.9457 PRESSAVG: 466000 -29.6217 9.68706 338.689 317.532 27.8008 19.6976 107.69 95.1319 -53.2798 GPRESSAVG: 466000 -32.5739 14.9938 340.878 317.51 31.9691 27.6123 112.038 94.875 -50.0193 TIMING: 466000 CPU: 6046.07, 0.0282106/step Wall: 6046.07, 0.0282106/step, 0.282106 hours remaining, 87928 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 466000 2734.7322 12026.2971 6319.3353 254.7072 -122580.1544 1788.5143 732.2395 0.0000 30787.5489 -67936.7799 299.8045 -67722.6671 -67722.2389 300.0642 45.2622 75.5027 456373.9352 -18.3669 -16.8747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 466000 WRITING COORDINATES TO DCD FILE AT STEP 466000 WRITING COORDINATES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 466050 348.232 -333.256 -539.921 -211.46 -78.8158 309.243 -541.435 -31.324 -539.537 GPRESSURE: 466050 306.123 -342.74 -650.269 -224.325 -22.9258 257.805 -484.223 -187.462 -474.504 PRESSAVG: 466050 -3.43161 -317.984 34.0272 -92.2898 10.4576 -31.3932 -117.209 -314.524 94.1646 GPRESSAVG: 466050 -1.90281 -325.892 35.9821 -85.2984 15.0964 -41.8797 -127.217 -326.889 93.1664 ENERGY: 466050 2755.0639 12032.0122 6308.7569 257.6200 -122448.7760 1692.4514 730.9572 0.0000 30700.9812 -67970.9332 298.9616 -67755.4222 -67759.2092 299.1956 -90.0404 -63.7688 456520.5095 33.7302 35.4533 TCL: membrane dimensions at step 215100: {16.5900436712 -15.2798001027} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16227 19126 19132 19300 19390 19711 19981 20485 20539 20545 21124 23452 23800 25180 25804 25921 26512 26593 26977 27235 27916 27940 28159 28291 28984 30702 30945 32819 34717 36642 40486 40810 40900 40939 42904 43003 45787 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5662 5809 9855 9906 10098 10188 10350 10455 10461 10545 10590 10680 10698 10818 10821 14931 14949 14955 14994 15057 15066 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19147 19333 19411 19558 19627 19678 19744 19834 20764 21346 22462 23392 24835 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 39946 40090 43627 43858 45439 TCL: Reassign waters to push at step: 215100 PRESSURE: 466100 330.291 245.303 255.708 141.068 -222.449 104.003 181.363 -30.7167 466.947 GPRESSURE: 466100 385.757 279.889 155.537 -12.9783 -146.003 284.843 191.761 -83.761 438.45 PRESSAVG: 466100 99.7419 -100.746 -15.2193 -46.8458 41.9358 305.11 7.80232 57.731 -6.43944 GPRESSAVG: 466100 97.2799 -100.063 -6.74635 -59.3115 47.3146 297.732 4.01672 66.3274 -9.95914 ENERGY: 466100 2732.0145 12011.1997 6314.2736 257.9636 -122276.1696 1607.8353 739.6686 0.0000 30659.4066 -67953.8077 298.5567 -67742.7502 -67736.1733 297.9728 191.5964 226.0680 457905.8125 45.0794 44.8785 PRESSURE: 466150 152.567 322.576 -100.603 165.03 872.508 -370.563 -257.439 -102.321 235.41 GPRESSURE: 466150 289.193 294.047 -114.738 208.071 771.967 -282.079 -75.9748 30.3016 256.294 PRESSAVG: 466150 -103.276 234.167 93.1431 69.7146 -85.1041 150.855 -58.3643 178.129 -72.3041 GPRESSAVG: 466150 -91.0606 233.216 93.5088 68.2543 -90.175 154.412 -48.9784 177.779 -74.188 ENERGY: 466150 2716.4134 12065.5343 6299.6375 227.4690 -122602.7384 2049.7132 715.0925 0.0000 30782.7680 -67746.1105 299.7580 -67532.2410 -67533.9219 299.1145 420.1616 439.1517 456645.5796 -86.8946 -85.1412 TCL: membrane dimensions at step 215200: {16.58267918 -15.2641727083} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15195 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16227 19126 19132 19711 19981 20485 20539 20818 21124 23800 25180 25804 25921 26512 26593 27235 27940 28159 28291 28984 30702 30945 32819 34717 36642 40810 40900 40939 42904 43003 45787 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5662 5809 9855 9906 10098 10188 10350 10353 10434 10461 10545 10590 10596 10698 10818 10821 14931 14949 14955 14994 15057 15288 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19450 19558 19627 19678 19744 19834 20764 21346 22462 23392 24835 24979 25393 26110 26113 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38671 38677 39643 39946 43627 43858 45094 TCL: Reassign waters to push at step: 215200 PRESSURE: 466200 -475.071 177.943 246.138 82.1176 432.001 -452.987 170.818 -26.7354 234.958 GPRESSURE: 466200 -505.683 226.351 167.625 83.8074 440.258 -362.662 104.288 -71.9482 292.849 PRESSAVG: 466200 16.3371 97.217 42.9142 -83.0779 0.354581 -386.578 -65.6266 52.9792 -49.6605 GPRESSAVG: 466200 5.91918 99.5332 48.063 -76.7833 -4.85531 -381.556 -65.803 66.1262 -42.4595 ENERGY: 466200 2698.5651 11862.2026 6328.4781 262.2497 -122356.6803 1875.1757 711.0234 0.0000 30790.9316 -67828.0541 299.8375 -67616.3055 -67608.7685 300.3675 63.9629 75.8079 456863.7977 -10.9896 -13.7985 PRESSURE: 466250 58.4978 -770.106 151.856 -669.856 38.4241 175.114 110.211 206.686 505.312 GPRESSURE: 466250 34.3297 -689.018 11.8382 -639.917 120.334 87.2079 177.303 198.705 479.609 PRESSAVG: 466250 -0.967134 -175.501 180.723 -134.685 67.6832 -186.785 67.9734 48.9933 -2.80728 GPRESSAVG: 466250 -1.53603 -175.237 175.217 -135.818 67.2362 -183.179 73.5179 47.122 -5.36211 ENERGY: 466250 2779.7758 11959.9561 6303.0388 244.7066 -122143.0532 1570.6943 714.6651 0.0000 30694.7060 -67875.5104 298.9005 -67658.5825 -67671.0936 299.5587 200.7448 211.4243 456386.0296 21.3029 20.1127 TCL: membrane dimensions at step 215300: {16.5884716188 -15.2677856516} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 23800 25180 25804 25921 26512 26593 27235 27940 28159 28291 28984 30702 30945 32819 34717 36642 40810 40900 40939 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5662 9855 9906 10098 10188 10350 10383 10461 10545 10590 10596 10680 10698 10821 14949 14955 14994 15066 15288 15357 15387 15396 15522 15825 16026 16068 16077 19000 19030 19060 19123 19147 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 23392 24835 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37558 37852 38086 38497 38677 39643 39829 39946 40264 43627 43858 45439 TCL: Reassign waters to push at step: 215300 PRESSURE: 466300 -824.879 -388.751 -300.107 -213.78 -30.3491 51.8561 -136.211 -21.5987 56.2514 GPRESSURE: 466300 -856.841 -300.174 -153.956 -164.818 -46.1999 21.4508 -182.399 -58.1856 163.736 PRESSAVG: 466300 -48.6021 -196.876 -18.8149 -116.967 -46.0848 42.8669 57.7358 21.9456 88.7062 GPRESSAVG: 466300 -44.4171 -200.36 -14.2996 -110.833 -54.4254 33.8754 57.0365 22.0491 87.7772 ENERGY: 466300 2776.7393 12090.5471 6296.6968 234.8161 -122298.8467 1884.9154 741.1586 0.0000 30523.6938 -67750.2797 297.2352 -67530.4622 -67557.5984 298.9131 -266.3255 -246.4349 457455.5303 -1.9936 -3.6885 PRESSURE: 466350 259.03 -429.731 -313.311 -433.129 -154.214 133.121 -224.53 -12.9395 257.81 GPRESSURE: 466350 248.52 -409.018 -410.329 -427.321 -89.7253 191.927 -197.036 54.7448 297.34 PRESSAVG: 466350 38.4845 -260.953 -352.201 -169.81 21.574 190.33 -201.086 53.631 -49.3821 GPRESSAVG: 466350 34.1816 -257.391 -359.61 -171.825 23.6512 192.634 -202.782 44.351 -42.9221 ENERGY: 466350 2640.6964 11932.9931 6343.7173 273.3453 -122140.3009 1664.9758 696.5151 0.0000 30740.4641 -67847.5939 299.3460 -67638.8013 -67622.5518 299.2127 120.8753 152.0450 456548.7632 3.5588 4.9702 TCL: membrane dimensions at step 215400: {16.5901606565 -15.2948255256} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 21874 23800 25180 25804 25921 26512 26593 26977 27235 27940 28159 28291 28984 30702 30945 32819 34717 36642 40486 40810 40900 40939 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9909 10098 10188 10350 10353 10455 10461 10545 10590 10596 10680 10698 10818 10821 14949 14955 14994 15066 15288 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19195 19333 19411 19558 19627 19678 19693 19744 19834 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 39946 39985 40264 43627 43858 45094 45439 TCL: Reassign waters to push at step: 215400 PRESSURE: 466400 -294.589 169.835 -244.715 35.3535 512.658 282.249 -149.428 37.4818 -56.9051 GPRESSURE: 466400 -160.247 144.648 -272.316 134.948 491.658 237.676 -203.303 -77.6051 -91.4297 PRESSAVG: 466400 20.3467 86.6648 -328.29 2.56559 -33.8432 250.698 -228.606 40.5239 -27.7591 GPRESSAVG: 466400 14.2382 85.6428 -330.122 -0.028163 -29.0948 257.548 -227.693 36.8132 -28.6471 ENERGY: 466400 2718.6967 11914.4216 6298.2895 251.5104 -122415.9755 1926.7522 718.9926 0.0000 30832.0624 -67755.2501 300.2380 -67543.8496 -67540.2305 298.5684 53.7215 79.9941 456937.5924 -13.7519 -14.5012 PRESSURE: 466450 -154.257 281.662 170.373 182.467 -285.857 317.046 90.1066 137.116 -152.948 GPRESSURE: 466450 -182.968 278.089 204.932 142.196 -295.852 207.672 190.261 215.707 -65.2294 PRESSAVG: 466450 -18.9507 297.054 53.8151 191.178 -53.5762 194.396 77.4756 -52.3927 147.343 GPRESSAVG: 466450 -7.58039 302.37 62.4687 189.98 -57.6817 189.968 58.5625 -51.1532 137.247 ENERGY: 466450 2741.8977 12034.0741 6248.7518 249.7794 -122236.9455 1789.0149 716.7916 0.0000 30734.6912 -67721.9448 299.2898 -67505.0356 -67520.9567 300.0841 -197.6876 -181.3498 457851.7893 24.9387 23.9948 TCL: membrane dimensions at step 215500: {16.625899302 -15.2997409085} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5215 5218 5284 5416 5482 5533 5713 5737 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 14871 14967 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 19126 19132 19300 19390 19432 19711 19822 19981 20485 20539 20545 21124 21766 21874 23800 25180 25804 25921 26512 26593 26977 27235 27940 28159 28291 28861 28984 30702 30945 32819 34717 36642 40810 40900 40939 41395 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5662 9855 9906 9909 10098 10188 10350 10353 10455 10461 10545 10590 10617 10680 10698 10818 10821 14949 14955 14994 15066 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 39946 40090 40264 43627 43858 45094 45253 45439 TCL: Reassign waters to push at step: 215500 PRESSURE: 466500 -586.351 -112.211 -21.6023 -123.641 -740.515 -193.42 21.7529 -96.311 -199.416 GPRESSURE: 466500 -393.652 -128.02 66.7269 17.7697 -752.295 -256.736 15.3091 -45.0313 -309.271 PRESSAVG: 466500 13.1321 101.677 4.73444 55.5208 45.1566 8.29477 -55.9205 -70.7559 -16.5367 GPRESSAVG: 466500 11.7575 86.0519 0.762242 67.539 35.4886 5.50925 -45.094 -71.9047 -9.8917 TIMING: 466500 CPU: 6060.08, 0.0280224/step Wall: 6060.08, 0.0280224/step, 0.276332 hours remaining, 87785 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 466500 2746.6879 11905.1893 6339.6443 264.1967 -122090.8638 1590.9412 764.2484 0.0000 30798.5384 -67681.4176 299.9116 -67471.5909 -67459.3350 299.2210 -508.7607 -485.0727 459042.7134 13.9173 12.4515 PRESSURE: 466550 442.154 83.7934 81.2388 44.9817 96.887 -207.084 216.992 215.129 -52.23 GPRESSURE: 466550 392.581 58.1203 34.3989 53.5039 226.484 -234.437 323.655 265.298 -142.436 PRESSAVG: 466550 3.84882 -68.394 13.2698 -70.3418 70.7178 -283.551 93.8497 -19.021 7.16373 GPRESSAVG: 466550 2.18562 -57.8701 18.2493 -76.8006 78.3354 -278.255 94.163 -14.9466 -0.146689 ENERGY: 466550 2776.5823 12001.8611 6348.6380 268.1856 -122478.7018 2076.9939 714.7570 0.0000 30608.6189 -67683.0651 298.0621 -67468.6661 -67474.4393 299.2424 162.2705 158.8764 458679.7031 27.2434 26.7914 TCL: membrane dimensions at step 215600: {16.6103730767 -15.2840273293} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5086 5215 5218 5284 5416 5482 5713 5737 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 19126 19132 19300 19390 19432 19711 19822 19981 20485 20539 20818 21124 21766 21874 23800 25180 25804 25921 26512 26593 26977 27940 28159 28291 28861 28984 30702 30945 32819 34717 36642 40810 40900 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4948 5113 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10821 14949 14955 14994 15066 15288 15357 15387 15396 15522 15825 16068 16077 19030 19060 19123 19147 19333 19558 19627 19678 19744 19813 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 39946 40264 43627 43858 45094 45253 45439 TCL: Reassign waters to push at step: 215600 PRESSURE: 466600 -133.099 -41.8523 542.632 -103.821 -143.507 -13.592 387.16 331.452 272.954 GPRESSURE: 466600 -166.735 -122.179 562.784 -147.146 -108.88 -27.5289 389.502 291.727 310.88 PRESSAVG: 466600 -90.0898 -47.8852 172.235 -154.947 -84.0912 -185.519 174.646 266.177 -61.8831 GPRESSAVG: 466600 -95.9661 -62.5182 175.011 -151.054 -89.5865 -176.243 170.81 270.895 -52.8543 ENERGY: 466600 2779.5586 12027.9344 6317.3335 265.6709 -122379.5072 1839.3577 723.9668 0.0000 30709.1128 -67716.5724 299.0407 -67502.0982 -67508.1231 298.7838 -1.2169 11.7548 458319.8640 -78.6881 -79.4690 PRESSURE: 466650 -272.393 -260.235 97.984 -177.793 422.603 196.907 -20.1559 -77.0371 455.313 GPRESSURE: 466650 -172.932 -292.477 161.538 -117.706 488.928 41.9346 93.0638 -188.568 418.893 PRESSAVG: 466650 11.9185 -148.025 231.034 -106.362 -31.8435 -57.7423 76.9665 25.769 -32.7584 GPRESSAVG: 466650 18.6763 -135.235 231.33 -109.188 -27.2797 -64.9223 85.757 20.1892 -39.0844 ENERGY: 466650 2773.5610 11957.0941 6316.5224 252.6033 -122342.6591 1899.9175 742.6553 0.0000 30690.9890 -67709.3166 298.8643 -67493.9605 -67501.4538 299.2637 201.8409 244.9629 457710.4271 -17.5611 -15.8960 TCL: membrane dimensions at step 215700: {16.6245839919 -15.337093821} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14871 14910 14925 14967 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 19126 19300 19390 19711 19822 19981 20485 20539 20818 21124 21766 21874 23800 25180 25804 25921 26512 27235 27916 27940 28159 28291 28861 28984 30702 30945 34717 36642 40810 40900 40939 41395 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10680 10698 10821 10896 14949 14955 14994 15066 15288 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 39946 40264 43627 43858 45094 45439 TCL: Reassign waters to push at step: 215700 PRESSURE: 466700 -614.537 159.111 240.57 259.834 137.882 501.775 228.899 -71.0853 -240.848 GPRESSURE: 466700 -518.001 231.928 244.142 178.699 86.2457 660.952 153.192 -23.3793 -202.101 PRESSAVG: 466700 -113.478 12.1563 198.389 106.342 -32.4355 307.185 160.705 -151.092 -68.5262 GPRESSAVG: 466700 -108.661 16.421 196.636 90.4223 -32.6863 316.642 154.917 -152.753 -76.3554 ENERGY: 466700 2749.5268 12016.8274 6360.7546 256.0401 -122401.3446 1767.8705 713.7998 0.0000 30765.1441 -67771.3814 299.5864 -67558.5740 -67555.0799 299.7729 -239.1673 -211.2852 457712.9059 -71.4798 -72.5675 PRESSURE: 466750 259.663 288.148 209.822 347.91 238.786 470.06 -127.358 95.6766 553.072 GPRESSURE: 466750 309.719 176.524 8.74521 318.357 255.04 640.63 -9.46841 56.5846 526.125 PRESSAVG: 466750 -29.2704 10.9179 260.532 46.3917 13.8285 475.933 66.0097 -69.096 35.4137 GPRESSAVG: 466750 -34.5754 4.3386 264.244 64.3972 7.10754 466.997 57.829 -69.5141 41.7761 ENERGY: 466750 2784.2801 11996.2009 6330.1156 247.7458 -122686.6997 1986.6665 712.9853 0.0000 30798.5394 -67830.1661 299.9116 -67617.9163 -67613.6765 299.6199 350.5070 363.6277 457064.5390 6.6572 4.7694 TCL: membrane dimensions at step 215800: {16.6270964543 -15.2915398345} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21766 21874 23800 25180 25804 26512 26593 26977 27235 27916 27940 28159 28291 28861 28984 30702 30945 32819 34717 36642 40810 40900 40939 41395 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10614 10617 10680 10698 10818 10821 14949 14955 14994 15066 15288 15357 15387 15396 15522 15825 16068 16077 19030 19060 19123 19147 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38671 38677 38833 39643 39946 40264 43627 43858 45094 45439 TCL: Reassign waters to push at step: 215800 PRESSURE: 466800 576.266 -397.037 291.529 -232.22 326.82 61.333 -152.47 239.29 237.911 GPRESSURE: 466800 563.746 -372.092 243.98 -115.179 315.945 105.947 -374.626 119.802 323.934 PRESSAVG: 466800 17.2373 51.9548 282.408 192.044 -91.7588 222.046 -148.866 114.294 -12.6797 GPRESSAVG: 466800 15.2647 46.9879 273.528 191.051 -89.8116 223.554 -137.159 113.611 -7.74777 ENERGY: 466800 2683.3643 12025.3884 6351.0546 258.3400 -122232.8362 1781.9359 723.5974 0.0000 30623.1178 -67786.0379 298.2033 -67572.0701 -67574.7653 298.7979 380.3323 401.2084 457405.4118 -29.0670 -27.4315 PRESSURE: 466850 -675.223 1.68017 -257.612 170.778 130.57 -383.384 -169.81 55.1873 -584.425 GPRESSURE: 466850 -597.45 109.609 -241.593 127.569 145.782 -478.338 -159.869 8.74444 -569.361 PRESSAVG: 466850 -100.115 -58.0374 -38.3758 95.1064 19.8516 -145.214 -257.706 187.244 -102.845 GPRESSAVG: 466850 -104.888 -53.8988 -40.9676 86.8267 19.8733 -145.696 -261.256 193.193 -108.815 ENERGY: 466850 2752.1828 12130.5442 6354.0051 254.3125 -122371.6494 1756.5392 724.5600 0.0000 30609.2561 -67790.2496 298.0684 -67569.7343 -67594.6116 299.0838 -376.3593 -340.3431 458241.4327 -61.0364 -64.6098 TCL: membrane dimensions at step 215900: {16.5952431314 -15.2627673983} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5020 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 19126 19132 19300 19390 19432 19711 19822 19981 20485 20539 21124 21766 21874 23800 25180 25804 25921 26512 26593 26977 27235 27916 27940 28159 28291 28861 28984 30702 30945 32819 34717 36642 40810 40900 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10818 10821 14949 14955 14994 15066 15288 15357 15387 15396 15471 15522 15825 16068 16077 19030 19060 19123 19147 19195 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 40264 43627 43858 45094 45439 TCL: Reassign waters to push at step: 215900 PRESSURE: 466900 360.093 67.1112 -146.674 -152.161 422.221 -41.7537 206.895 90.3881 706.661 GPRESSURE: 466900 423.699 94.8687 -124.587 -64.4726 510.332 -3.35309 172.62 168.415 643.885 PRESSAVG: 466900 -22.1188 -68.1371 -136.658 -106.621 4.91621 -288.365 134.651 35.0516 69.7379 GPRESSAVG: 466900 -25.0307 -71.2381 -129.876 -104.86 5.21115 -291.513 136.551 42.6171 71.4428 ENERGY: 466900 2751.2699 11952.3287 6317.8899 248.8538 -122409.9064 1833.3736 712.1552 0.0000 30762.4413 -67831.5939 299.5600 -67618.9343 -67612.3190 299.1663 496.3254 525.9716 457538.4533 17.5118 17.2078 PRESSURE: 466950 -914.86 48.5812 -8.11964 -13.0651 -655.909 142.372 189.89 -34.645 -654.359 GPRESSURE: 466950 -986.866 -96.2889 -62.925 -183.005 -537.748 139.841 258.271 -22.4839 -576.317 PRESSAVG: 466950 -7.81491 54.1619 -60.6935 -80.7563 45.4842 165.798 240.473 99.1015 -31.6208 GPRESSAVG: 466950 -16.4624 58.3978 -66.0379 -81.0352 49.7218 176.155 232.268 98.4406 -22.4534 ENERGY: 466950 2791.2521 11995.8521 6316.2294 263.6463 -121897.4925 1443.4045 713.0551 0.0000 30562.5479 -67811.5052 297.6135 -67595.8134 -67603.2886 298.5634 -741.7093 -700.3106 458109.6151 2.0162 3.6020 TCL: membrane dimensions at step 216000: {16.5837134859 -15.2881882721} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5215 5218 5284 5416 5482 5713 5737 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21766 21874 23800 25180 25804 25921 26512 26593 26704 26977 27235 27916 27940 28159 28291 28861 28984 30702 30867 30945 34717 36642 40810 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10680 10698 10821 10896 14949 14955 14994 15066 15288 15357 15387 15396 15471 15522 15825 16068 16077 19000 19030 19060 19123 19147 19195 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37399 37558 37852 38086 38497 38677 38833 39643 40264 43627 43858 45094 45253 45439 TCL: Reassign waters to push at step: 216000 PRESSURE: 467000 960.674 -58.3899 -367.873 -71.9533 178.703 308.557 -339.674 273.305 251.631 GPRESSURE: 467000 919.546 -30.6002 -481.753 -7.58047 275.609 332.302 -315.042 267.846 331.316 PRESSAVG: 467000 61.9369 -102.439 -17.0628 -177.738 -77.6975 174.359 62.1083 58.9583 68.4565 GPRESSAVG: 467000 65.3738 -102.56 -7.57282 -185.545 -87.1271 171.163 74.3052 55.5376 65.8747 TIMING: 467000 CPU: 6074.15, 0.0281274/step Wall: 6074.15, 0.0281274/step, 0.273461 hours remaining, 87921 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 467000 2734.5897 11803.7006 6336.3179 257.8105 -122329.7039 1894.1747 710.6132 0.0000 30764.0429 -67828.4544 299.5756 -67617.9030 -67602.0668 297.8781 463.6691 508.8240 456327.6563 17.5653 14.7071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 467000 WRITING COORDINATES TO DCD FILE AT STEP 467000 WRITING COORDINATES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 467050 -111.185 -380.859 -249.234 -279.426 228.33 76.7255 -291.557 177.046 300.629 GPRESSURE: 467050 -112.277 -261.203 -119.438 -332.263 401.605 49.1082 -333.949 289.422 251.625 PRESSAVG: 467050 28.8746 -16.8698 -137.207 -3.88363 24.0986 130.67 -188.594 226.328 -21.4886 GPRESSAVG: 467050 32.561 -20.5061 -142.863 -3.62394 29.9721 125.689 -200.66 238.105 -24.1623 ENERGY: 467050 2703.0129 11999.5039 6345.6778 277.2576 -122466.6762 1984.6923 725.5887 0.0000 30724.7583 -67706.1847 299.1931 -67491.8460 -67492.2333 298.6253 139.2580 180.3175 456717.8024 10.4948 12.7903 TCL: membrane dimensions at step 216100: {16.5896718169 -15.3602969267} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16227 19126 19132 19300 19390 19432 19711 19822 19981 20485 20539 20545 21124 23800 25180 25804 25921 26512 26593 26977 27235 27940 28159 28291 28861 28984 30702 30945 32819 34717 36642 40810 40900 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4948 5113 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10680 10698 10821 10896 14949 14955 14994 15066 15288 15357 15387 15396 15471 15522 15777 15825 16068 16077 16236 19000 19030 19060 19123 19147 19195 19333 19411 19558 19627 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37399 37558 38086 38497 38677 38833 39643 40264 43627 43858 45094 45439 46924 TCL: Reassign waters to push at step: 216100 PRESSURE: 467100 290.695 -122.697 73.2409 44.0275 -168.697 24.7833 174.869 104.206 -373.175 GPRESSURE: 467100 100.716 -171.802 70.8087 -79.9692 -42.6717 -42.9837 185.981 186.072 -244.102 PRESSAVG: 467100 -28.4495 -84.7548 -184.333 74.2252 -7.61103 1.68322 -133.46 106.827 45.2797 GPRESSAVG: 467100 -30.1347 -80.2343 -185.847 76.0156 -11.6049 3.57242 -136.44 100.375 47.2129 ENERGY: 467100 2711.7395 12043.6003 6370.5368 262.5678 -122246.7622 1649.7403 729.2346 0.0000 30716.8796 -67762.4634 299.1164 -67549.0058 -67543.9634 299.5789 -83.7258 -62.0192 456797.0159 3.0731 1.8245 PRESSURE: 467150 159.916 277.082 -476.768 280.553 -35.0353 -334.133 -152.538 -383.883 -752.01 GPRESSURE: 467150 84.3907 291.156 -399.227 110.724 77.0007 -334.362 -72.9391 -245.884 -692.506 PRESSAVG: 467150 -36.43 -71.2675 -167.402 20.2331 2.70439 0.278226 75.3296 37.9641 30.9761 GPRESSAVG: 467150 -41.328 -67.0855 -158.941 11.0438 6.97334 0.563661 69.2803 32.0535 36.4109 ENERGY: 467150 2750.0378 12067.8117 6300.1637 256.5075 -121896.9426 1459.8656 731.2033 0.0000 30695.7544 -67635.5985 298.9107 -67421.3280 -67422.7488 299.5387 -209.0434 -177.0383 457259.9600 -0.9165 0.6854 TCL: membrane dimensions at step 216200: {16.5622655111 -15.3609123926} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19432 19711 19822 19981 20485 20539 21124 21874 23800 25180 25804 25921 26512 26593 26977 27940 28159 28291 28984 30702 30945 32819 34717 36642 40486 40810 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5158 5200 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10617 10680 10698 10821 10896 14931 14949 14955 14994 15066 15288 15357 15387 15396 15471 15522 15777 15825 16068 16077 16236 19000 19030 19060 19123 19147 19333 19558 19633 19678 19744 19834 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 39946 40090 40264 43627 43858 45094 45439 46924 TCL: Reassign waters to push at step: 216200 PRESSURE: 467200 -32.5362 155.458 -39.5362 19.8411 395.56 -400.865 151.966 -397.736 -236.598 GPRESSURE: 467200 -75.3852 154.114 -168.484 174.863 379.679 -362.291 144.271 -426.729 -109.602 PRESSAVG: 467200 -47.1041 87.1977 -125.539 21.5559 108.658 -81.496 192.915 -163.375 -16.5094 GPRESSAVG: 467200 -37.7054 76.4704 -129.535 35.97 106.422 -84.7057 196.762 -157.082 -23.2537 ENERGY: 467200 2801.7672 11986.1693 6332.1187 260.9134 -122178.5599 1642.5964 735.3095 0.0000 30651.3732 -67768.3123 298.4785 -67550.5147 -67560.6956 299.7717 42.1419 64.8970 457287.3043 15.0148 15.1543 PRESSURE: 467250 281.729 -59.4686 91.9713 -68.2263 -155.042 220.311 220.303 206.749 -309.061 GPRESSURE: 467250 311.245 -108.051 2.74234 -39.8068 -132.189 128.076 420.112 71.1798 -274.416 PRESSAVG: 467250 32.1734 74.8936 47.9885 -22.2256 -83.243 -9.49874 164.256 -8.34125 -84.4375 GPRESSAVG: 467250 24.1329 76.4186 52.7986 -33.4291 -77.7076 -11.5168 160.712 4.70986 -81.1671 ENERGY: 467250 2752.5159 11953.4535 6304.2842 261.4159 -122183.8350 1741.5912 704.8598 0.0000 30693.0755 -67772.6391 298.8846 -67561.5308 -67551.3850 298.5295 -60.7915 -31.7865 457158.4812 -45.1690 -44.9139 TCL: membrane dimensions at step 216300: {16.571135957 -15.3112161342} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5713 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21874 23800 25180 25804 25921 26512 26593 27940 28159 28291 28984 30702 30867 30945 34717 36642 40486 40810 40900 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5068 5113 5662 9855 9906 10188 10350 10353 10434 10455 10461 10545 10590 10596 10680 10698 10821 14931 14949 14955 14994 15066 15288 15357 15387 15396 15471 15522 15825 16068 16077 16236 19030 19060 19123 19147 19333 19558 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 40090 43627 43858 45094 45439 46924 TCL: Reassign waters to push at step: 216300 PRESSURE: 467300 149.241 -0.59001 -134.511 79.2637 14.3487 -55.6304 -230.802 -274.445 338.027 GPRESSURE: 467300 65.3527 -23.0938 -163.168 222.004 180.288 58.6862 -265.661 -391.511 392.299 PRESSAVG: 467300 -3.6427 -58.0028 -72.505 -57.8052 -54.6723 124.029 13.0093 2.51499 32.6323 GPRESSAVG: 467300 -6.85849 -60.254 -68.6542 -52.1872 -52.7073 120.408 6.73033 -12.1628 35.0721 ENERGY: 467300 2730.9429 12046.1594 6316.8728 238.5800 -122458.6170 2019.6358 714.7150 0.0000 30707.2844 -67684.4266 299.0229 -67470.0348 -67473.4240 298.6013 167.2055 212.6468 457297.1967 -8.5609 -8.1645 PRESSURE: 467350 -63.3479 -168.831 -123.915 265.243 212.351 388.264 -120.271 281.728 289.087 GPRESSURE: 467350 5.18216 -209.95 -174.099 237.74 183.159 361.916 -39.0828 258.186 270.333 PRESSAVG: 467350 -62.3546 -155.428 -225.249 106.941 132.128 113.977 -300.545 -128.144 -70.9481 GPRESSAVG: 467350 -51.8134 -149.614 -233.696 111.362 123.327 112.629 -288.13 -130.774 -70.9161 ENERGY: 467350 2687.1664 12036.8960 6328.8814 267.0102 -122102.6828 1702.6574 738.4303 0.0000 30641.6123 -67700.0289 298.3834 -67486.8267 -67484.0628 298.9711 146.0298 152.8913 456703.9971 -0.3915 0.1991 LDB: TIME 6094.34 LOAD: AVG 2.60843 MAX 2.71332 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.692294 LDB: TIME 6094.35 LOAD: AVG 2.60843 MAX 2.65999 PROXIES: TOTAL 457 MAXPE 9 MAXPATCH 9 Refine 0.692294 TCL: membrane dimensions at step 216400: {16.5244196336 -15.2480043511} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5713 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10413 10479 10575 10719 11181 14871 14925 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 21874 23452 23800 25180 25804 25921 26512 26593 27940 28159 28291 28861 28984 30702 30867 30945 34717 36642 40486 40810 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10188 10350 10353 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19030 19060 19147 19333 19558 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 40090 43627 43858 45094 46924 TCL: Reassign waters to push at step: 216400 PRESSURE: 467400 25.7308 -112.558 39.2657 127.545 131.924 33.8639 160.694 -285.118 -72.5993 GPRESSURE: 467400 -16.9359 -206.888 -34.8658 274.938 166.834 138.275 138.896 -377.409 -16.8367 PRESSAVG: 467400 10.1555 -42.3442 -119.478 348.764 60.0009 -181.936 -19.7637 -355.651 -71.7864 GPRESSAVG: 467400 8.48203 -53.6561 -117.121 346.812 61.1833 -176.031 -33.7617 -353.601 -67.4675 ENERGY: 467400 2802.4997 12104.2855 6335.0894 227.9953 -122428.4631 1736.6802 723.7192 0.0000 30789.2815 -67708.9123 299.8214 -67491.9115 -67503.1152 298.5624 28.3520 44.3537 457219.8352 -0.5433 0.7326 PRESSURE: 467450 43.2993 -31.4433 -258.315 -148.524 -241.551 508.191 -81.0642 186.827 144.192 GPRESSURE: 467450 113.799 -72.1263 -252.2 -37.767 -181.79 527.188 -10.6879 137.926 105.697 PRESSAVG: 467450 15.4763 -163.828 -194.194 -90.4621 -78.253 190.731 -58.3378 -206.993 -60.5151 GPRESSAVG: 467450 8.73763 -147.905 -187.704 -85.3605 -69.0059 186.448 -52.8909 -213.281 -63.5326 ENERGY: 467450 2765.4948 12007.1753 6393.2304 262.5846 -122128.2018 1843.0345 731.6855 0.0000 30703.2392 -67421.7576 298.9835 -67204.7052 -67214.5881 299.8197 -18.0200 12.5687 457819.4618 -41.0973 -41.2670 TCL: membrane dimensions at step 216500: {16.5231043345 -15.2409585024} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19390 19432 19711 19822 19981 20485 20539 20818 21124 21874 23800 25180 25804 25921 26512 26593 26977 27235 27940 28159 28291 28861 28984 30702 30945 32654 32819 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5068 5113 5662 9855 9906 10098 10101 10188 10350 10353 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15471 15522 15825 16068 16077 19030 19060 19123 19147 19333 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 40090 43627 43858 45094 45253 45439 46924 TCL: Reassign waters to push at step: 216500 PRESSURE: 467500 199.083 98.9232 -85.1755 -120.684 12.479 54.1359 80.3862 -13.1102 -332.697 GPRESSURE: 467500 274.423 191.516 -182.636 -203.491 -51.9369 -14.2797 66.0085 89.8566 -332.491 PRESSAVG: 467500 18.0516 41.9449 17.8518 -130.408 -48.5699 191.828 181.254 -5.46199 -52.265 GPRESSAVG: 467500 30.6148 36.6218 12.071 -135.485 -60.8723 199.863 185.09 3.31064 -51.3734 TIMING: 467500 CPU: 6088.27, 0.0282405/step Wall: 6088.27, 0.0282405/step, 0.270638 hours remaining, 87821 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 467500 2716.0669 12140.3256 6328.5759 249.9798 -121994.8273 1563.0806 728.1433 0.0000 30713.9384 -67554.7168 299.0877 -67340.3845 -67335.8054 299.7386 -40.3782 -36.6684 457535.8131 -27.5944 -27.2103 PRESSURE: 467550 -216.888 -60.5037 21.9283 -341.08 -143.606 271.806 73.2044 202.186 -91.1463 GPRESSURE: 467550 -228.254 -64.922 106.552 -418.542 -39.8891 231.494 -0.247128 130.334 -112.701 PRESSAVG: 467550 96.6921 37.0704 -104.027 -289.209 3.49932 38.664 38.8261 39.4413 -32.5287 GPRESSAVG: 467550 85.5917 25.9706 -88.3782 -291.618 10.7249 33.2956 32.8668 41.6212 -31.1286 ENERGY: 467550 2854.7583 11871.6959 6344.4740 272.0879 -122065.8498 1720.0853 733.8517 0.0000 30733.6328 -67535.2639 299.2795 -67319.7008 -67323.9887 299.6105 -150.5469 -126.9481 457413.8150 22.5542 21.7293 TCL: membrane dimensions at step 216600: {16.5157841558 -15.2858656927} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19390 19432 19711 19822 19981 20485 20539 20818 21124 21766 21874 23800 25180 25804 25921 26512 26593 26977 27235 27940 28159 28291 28861 28984 30702 30945 32654 32819 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10098 10101 10188 10350 10353 10434 10455 10461 10545 10590 10596 10614 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15471 15522 15825 16068 16077 19030 19060 19147 19333 19411 19558 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37399 37558 37852 38086 38497 38677 39643 40090 43627 43858 45094 45253 46924 TCL: Reassign waters to push at step: 216600 PRESSURE: 467600 168.489 -87.8801 69.6653 -70.2747 -173.657 -254.84 174.331 -344.05 -323.672 GPRESSURE: 467600 184.094 2.33587 -1.78264 -106.872 -29.9571 -168.842 137.017 -237.871 -422.877 PRESSAVG: 467600 -37.2466 86.2946 -75.6863 -64.5621 57.5444 -23.3662 5.01985 -150.437 -9.45388 GPRESSAVG: 467600 -33.2614 84.4435 -74.486 -62.2182 51.8253 -19.2867 7.76067 -148.846 -8.19522 ENERGY: 467600 2786.9639 11950.7894 6319.0727 253.5825 -122284.1324 1777.2126 693.1721 0.0000 30888.2294 -67615.1099 300.7850 -67399.9304 -67399.1477 300.0747 -109.6136 -89.5801 457828.4654 3.6146 3.4562 PRESSURE: 467650 273.073 121.746 526.232 422.137 -334.263 -565.308 155.044 -483.999 106.63 GPRESSURE: 467650 339.427 43.1372 468.372 448.893 -357.59 -638.178 66.1005 -455.082 98.485 PRESSAVG: 467650 -24.037 -35.1933 61.4463 127.017 -71.5904 -305.074 -44.9798 -303.867 -17.6022 GPRESSAVG: 467650 -22.1071 -21.1966 52.0205 124.728 -69.4942 -297.834 -37.1156 -306.704 -18.3095 ENERGY: 467650 2866.9057 12068.7795 6292.7400 255.3527 -122317.2588 1773.1499 742.5014 0.0000 30651.4676 -67666.3619 298.4794 -67448.4095 -67454.8372 300.1355 15.1467 26.7742 457903.9267 -37.7432 -36.6370 TCL: membrane dimensions at step 216700: {16.4925757483 -15.3129561778} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5713 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10413 10479 10575 10719 11181 14871 14910 14967 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19390 19822 19981 20485 20539 20545 20818 21124 23800 25180 25804 25921 26512 26593 27235 27916 27940 28159 28291 28861 28984 30702 30945 32654 32819 34717 36642 40486 40900 40939 41710 42904 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19030 19060 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37399 37558 37852 38086 38497 38677 38833 39643 40090 43627 43858 45094 TCL: Reassign waters to push at step: 216700 PRESSURE: 467700 19.2979 106.659 402.649 295.408 16.3116 60.2381 268.95 31.4732 232.427 GPRESSURE: 467700 35.5758 177.41 407.09 195.949 41.1136 -12.2264 361.31 17.4023 253.066 PRESSAVG: 467700 -20.7983 -41.0494 462.55 286.252 41.0079 -215.721 152.659 -204.209 22.9457 GPRESSAVG: 467700 -20.5756 -43.7409 468.144 277.128 38.9108 -228.916 152.628 -214.415 24.7818 ENERGY: 467700 2771.2472 11951.8211 6331.0331 265.6542 -122163.6938 1611.7042 744.5462 0.0000 30792.6849 -67695.0030 299.8546 -67481.6085 -67472.9879 299.1628 89.3455 109.9185 458651.8514 14.3851 14.3724 PRESSURE: 467750 71.8579 12.6475 -40.6384 -124.355 -361.747 -169.441 104.323 98.4253 24.7237 GPRESSURE: 467750 -16.6084 110.297 112.225 -23.5972 -308.251 -170.533 130.346 118.777 36.9227 PRESSAVG: 467750 -26.25 56.8917 51.4842 52.7555 28.873 8.4568 125.739 138.095 -42.3615 GPRESSAVG: 467750 -36.2071 66.669 62.3273 55.6867 36.2365 14.5673 123.312 149.811 -50.1644 ENERGY: 467750 2827.6250 11858.5063 6297.4103 256.8906 -122389.3092 1908.5836 729.9804 0.0000 30932.0143 -67578.2988 301.2113 -67365.9132 -67353.3715 299.9758 -88.3886 -95.9788 458370.7012 -13.2462 -16.7117 TCL: membrane dimensions at step 216800: {16.5033626953 -15.3701442164} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19390 19432 19711 19981 20485 20539 20545 20818 21124 21766 23452 23800 25180 25804 25921 26512 26593 26977 27235 27916 27940 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36642 40486 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 10098 10101 10188 10350 10353 10455 10461 10545 10590 10596 10680 10698 10818 10821 14949 14955 15249 15288 15357 15387 15396 15522 15825 16068 16077 16236 19030 19060 19123 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36850 36988 37252 37399 37558 37852 38086 38497 38677 38833 39643 40090 43627 45094 45439 46924 TCL: Reassign waters to push at step: 216800 PRESSURE: 467800 246.856 105.17 67.9731 -137.805 395.295 460.48 233.189 509.601 -139.722 GPRESSURE: 467800 302.99 191.31 -66.352 -192.729 272.096 433.419 229.484 603.693 -61.2892 PRESSAVG: 467800 90.3941 213.169 44.1589 -12.6315 -43.3907 153.063 210.519 359.99 18.5494 GPRESSAVG: 467800 87.541 212.992 42.2651 -4.20936 -48.383 148.176 208.146 359.387 16.3282 ENERGY: 467800 2721.6009 12009.9869 6341.3708 257.7458 -122260.0841 1645.9194 735.1848 0.0000 30942.2640 -67606.0113 301.3111 -67396.8000 -67372.9678 299.9766 167.4765 171.2656 457696.7281 21.8510 18.4954 PRESSURE: 467850 -315.282 -25.5225 -545.754 -68.3558 -149.45 -92.5974 -247.005 -118.613 15.6241 GPRESSURE: 467850 -299.781 -33.2996 -498.937 -71.7994 -100.068 -53.9303 -108.497 -46.03 49.6146 PRESSAVG: 467850 39.6605 130.18 -340.428 -28.0009 -67.1766 167.728 -95.4078 115.441 -27.0692 GPRESSAVG: 467850 42.5368 114.391 -348.079 -41.7584 -80.0933 165.318 -93.6958 109.589 -21.7054 ENERGY: 467850 2688.2887 12152.5408 6321.3388 241.2188 -122259.3764 1647.3337 723.4726 0.0000 30892.1505 -67593.0323 300.8231 -67372.2288 -67391.1415 299.5901 -149.7027 -116.7449 457164.5563 -18.1951 -19.7540 TCL: membrane dimensions at step 216900: {16.4660190679 -15.3417661647} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14910 14970 14982 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19390 19432 19711 19981 20485 20539 20818 21124 21433 23800 25180 25804 25921 26512 26593 26977 27235 27916 27940 28159 28291 28861 28984 30702 30867 30945 32654 34717 36642 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10596 10680 10698 10818 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15777 15825 16068 16077 19030 19060 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37399 37558 37852 38086 38497 38677 38833 39643 40090 43627 43858 45094 45439 46924 TCL: Reassign waters to push at step: 216900 PRESSURE: 467900 127.054 58.4365 -467.007 124.794 288.362 -12.6129 -229.406 174.285 555.932 GPRESSURE: 467900 282.105 204.677 -516.049 77.7416 237.239 13.1 -98.2035 124.344 563.586 PRESSAVG: 467900 -55.3216 1.47422 -363.062 54.1508 71.3692 -162.226 -61.818 -87.7438 112.471 GPRESSAVG: 467900 -58.4027 -7.21352 -361.303 62.5554 83.8106 -160.456 -55.4906 -96.3193 110.79 ENERGY: 467900 2732.6839 11880.5247 6299.6926 245.0275 -122402.9539 1751.9709 722.7236 0.0000 30929.7811 -67840.5495 301.1896 -67625.5871 -67623.6443 300.5628 323.7828 360.9768 456532.8953 42.8397 45.3994 PRESSURE: 467950 389.315 3.65856 -62.1761 -124.782 -373.43 -138.669 -185.423 -65.1651 -443.468 GPRESSURE: 467950 253.12 -3.83239 -119.959 -147.149 -297.458 -114.535 -171.157 -221.998 -324.99 PRESSAVG: 467950 43.4518 -237.324 -98.095 -286.414 78.3525 -306.507 -94.54 -184.504 -46.4965 GPRESSAVG: 467950 37.8155 -218.37 -100.765 -306.278 71.6024 -303.779 -102.05 -180.78 -40.9251 ENERGY: 467950 2797.0030 11994.7061 6339.3696 250.0839 -122323.0877 1598.0837 714.8372 0.0000 30711.2297 -67917.7746 299.0614 -67702.2413 -67703.8887 299.3109 -142.5278 -123.1092 456495.2317 25.1026 22.8309 TCL: membrane dimensions at step 217000: {16.4729888471 -15.3434539574} TCL: Waters to push Up: 4453 4501 4564 4834 4840 5215 5218 5284 5416 5482 5713 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19390 19432 19711 19981 20485 20539 21124 21874 23800 25180 25804 25921 26512 26593 27235 27940 28159 28291 28861 28984 30702 30867 30945 32654 34717 36642 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19000 19030 19060 19123 19147 19333 19387 19411 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 25393 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37399 37558 37852 38086 38497 38677 38833 39643 40090 40264 43627 43858 45094 45439 46924 TCL: Reassign waters to push at step: 217000 WRITING COORDINATES TO DCD FILE AT STEP 468000 WRITING COORDINATES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 468000 -291.297 417.601 183.54 101.149 75.8625 -351.394 -203.341 -388.317 88.28 GPRESSURE: 468000 -76.0273 296.5 267.852 232.007 35.2803 -137.95 -212.976 -464.427 -45.3811 PRESSAVG: 468000 12.7341 53.6989 201.764 -182.278 -44.9707 -90.7247 -148.946 -78.5878 31.3609 GPRESSAVG: 468000 17.0277 51.8575 200.671 -169.892 -39.8591 -85.8033 -142.477 -82.9285 22.3471 TIMING: 468000 CPU: 6102.23, 0.0279256/step Wall: 6102.23, 0.0279256/step, 0.263742 hours remaining, 88053 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 468000 2791.2167 11850.4779 6329.3156 247.5547 -122417.8384 1794.1948 701.6229 0.0000 30909.2703 -67794.1855 300.9898 -67578.5953 -67582.4651 298.9446 -42.3850 -28.7093 456534.1627 -0.2919 -0.1615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 468000 PRESSURE: 468050 -27.3806 597.016 401.547 519.415 73.9255 147.629 263.401 138.262 196.733 GPRESSURE: 468050 -12.9925 566.374 430.048 444.728 36.5964 160.266 182.026 138.432 259.512 PRESSAVG: 468050 3.62964 324.889 154.219 88.6615 -42.2763 221.472 -107.81 174.042 -4.34311 GPRESSAVG: 468050 10.8931 316.809 148.882 91.4753 -54.8379 218.297 -112.082 181.197 -0.0939082 ENERGY: 468050 2747.4104 11941.0600 6311.8248 257.0228 -122270.1281 1708.3027 731.3517 0.0000 30793.9202 -67779.2356 299.8666 -67563.7698 -67564.6765 300.0041 81.0925 94.3720 455875.8160 -14.3299 -14.6796 TCL: membrane dimensions at step 217100: {16.4693306003 -15.3278067404} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 4882 5020 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19390 19432 19711 19981 20485 20539 20545 21124 21874 23800 25180 25804 25921 26512 26593 27235 27940 28159 28291 28861 28984 30702 30945 32654 32819 34717 40486 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 16236 19030 19060 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37558 37852 38086 38497 38677 39643 40090 43627 43858 45439 TCL: Reassign waters to push at step: 217100 PRESSURE: 468100 136.692 -192.769 168.666 160.509 -255.765 6.15158 63.2037 107.859 220 GPRESSURE: 468100 162.792 -154.508 5.49653 271.032 -125.938 12.5612 25.2615 73.7833 153.257 PRESSAVG: 468100 20.1107 77.3361 50.1249 236.583 76.9924 31.1994 -107.53 116.163 -64.5444 GPRESSAVG: 468100 20.8453 82.6162 45.3054 231.066 82.4178 25.0968 -102.135 114.15 -60.4198 ENERGY: 468100 2728.4343 12083.9426 6343.6023 248.9511 -122473.2128 1840.7425 716.5113 0.0000 30813.4892 -67697.5396 300.0571 -67482.6988 -67481.7809 299.1155 33.6424 63.3702 456022.0289 10.8529 14.2811 PRESSURE: 468150 -108.207 -168.753 -89.1483 206.091 356.562 -558.336 -202.404 -646.055 71.4764 GPRESSURE: 468150 -41.7438 -148.852 -66.3644 268.16 324.21 -451.059 -10.9426 -614.361 93.1574 PRESSAVG: 468150 29.5244 -126.83 103.525 302.299 48.9697 -15.1884 -79.6927 5.99351 1.40286 GPRESSAVG: 468150 27.7133 -122.291 111.332 305.997 50.5224 -21.8935 -85.8421 16.0086 -2.74242 ENERGY: 468150 2737.3156 12107.2433 6359.4533 260.9863 -122458.6971 1861.2321 717.1873 0.0000 30831.7107 -67583.5684 300.2346 -67365.0524 -67378.1893 300.0792 106.6105 125.2080 456645.0759 26.6323 25.1644 TCL: membrane dimensions at step 217200: {16.4861492124 -15.3704308158} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 4882 5215 5218 5284 5416 5482 5713 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19390 19432 19711 19822 19981 20485 20539 20545 20818 21124 23800 25180 25804 25921 26512 26593 27235 27916 27940 28159 28291 28861 28984 30702 30945 32654 32819 34717 40486 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5113 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10818 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19000 19030 19060 19123 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 40090 40264 43627 43858 45439 TCL: Reassign waters to push at step: 217200 PRESSURE: 468200 174.746 -174.002 -433.199 -157.077 -433.297 316.156 -233.517 168.019 -10.693 GPRESSURE: 468200 203.584 -207.314 -418.284 -186.014 -355.113 265.494 -225.02 93.4603 -2.56256 PRESSAVG: 468200 26.8495 -34.8581 -136.793 177.799 45.0899 -41.047 -85.9877 -169.357 140.858 GPRESSAVG: 468200 29.2576 -36.2325 -126.51 170.264 44.0978 -38.981 -82.124 -172.796 148.922 ENERGY: 468200 2795.9805 12026.2846 6303.0450 241.5093 -122322.6710 1679.1633 732.3719 0.0000 30958.9135 -67585.4029 301.4733 -67367.0463 -67374.7281 301.3626 -89.7480 -51.3637 456720.7934 70.9323 74.0925 PRESSURE: 468250 -269.134 108.682 -438.576 -190.359 396.793 -16.6417 -6.52107 -204.629 -93.1309 GPRESSURE: 468250 -303.084 157.179 -498.907 -115.315 300.261 91.7508 48.4148 -289.875 74.7461 PRESSAVG: 468250 -20.8793 -41.1264 -153.33 -208.016 61.5879 -10.4064 194.942 -189.58 20.1969 GPRESSAVG: 468250 -24.7205 -38.7644 -160.401 -212.163 62.4456 -6.48494 193.798 -189.972 17.9711 ENERGY: 468250 2762.0426 12195.0205 6307.4800 245.9909 -122541.3573 1920.8215 714.2212 0.0000 30853.9271 -67541.8536 300.4509 -67325.4088 -67325.2094 301.3976 11.5094 23.9743 456275.3329 20.3019 18.5654 TCL: membrane dimensions at step 217300: {16.4393602771 -15.354815043} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19390 19432 19711 19981 20485 20539 20545 20818 21124 23473 23800 25180 25804 25921 26512 26593 27916 27940 28159 28291 28984 30702 30945 32654 34717 36642 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5113 5200 5662 9855 9906 10098 10101 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10818 10821 14949 14955 15066 15249 15288 15357 15387 15396 15825 16068 16077 19030 19060 19123 19147 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 40090 40264 43627 43858 45094 45439 TCL: Reassign waters to push at step: 217300 PRESSURE: 468300 -46.3751 86.009 -637.759 -68.2241 -421.639 320.728 -330.882 251.923 -46.4617 GPRESSURE: 468300 -8.97739 121.246 -534.435 -128.292 -514.65 373.392 -374.454 292.689 67.4074 PRESSAVG: 468300 16.0373 54.6868 -476.394 -221.977 -12.1034 188.745 -59.8729 25.8759 -37.8632 GPRESSAVG: 468300 19.603 50.5931 -465.663 -210.955 -17.2731 192.37 -58.0418 32.7473 -30.7917 ENERGY: 468300 2751.5725 12111.3465 6363.8898 256.3471 -122405.2236 1814.6486 728.9331 0.0000 30797.8580 -67580.6279 299.9049 -67364.4821 -67363.5945 301.1350 -171.4921 -152.0733 457025.2600 -11.3098 -9.4872 PRESSURE: 468350 -475.224 -94.908 -128.773 -4.84225 -260.654 -214.865 -161.661 123.839 281.311 GPRESSURE: 468350 -333.315 -67.6507 -151.609 25.8058 -294.241 -252.139 -361.067 217.69 297.901 PRESSAVG: 468350 107.195 147.901 -249.921 96.4325 -53.0658 -13.6629 -132.984 157.41 -25.6125 GPRESSAVG: 468350 100.92 145.02 -258.062 91.4047 -48.6258 -14.2146 -132.995 162.925 -34.6908 ENERGY: 468350 2809.8686 12080.3914 6390.3945 244.9781 -122500.1101 1782.2138 739.6017 0.0000 30776.7779 -67675.8840 299.6997 -67458.3805 -67461.3703 300.4619 -151.5223 -109.8851 457006.4977 9.5054 5.8676 TCL: membrane dimensions at step 217400: {16.4666499907 -15.3762962245} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19390 19432 19711 19981 20539 20545 20818 21124 23473 23800 25180 25804 25921 26512 27235 27916 27940 28159 28291 28984 30702 30945 32654 32819 34717 36633 36642 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10098 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10818 10821 14949 14955 14994 15066 15249 15288 15357 15387 15396 15825 16068 16077 19030 19060 19123 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22462 24229 24979 25393 26113 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 40090 40264 43627 43858 45094 45439 46924 TCL: Reassign waters to push at step: 217400 PRESSURE: 468400 -103.014 -70.2608 481.14 188.974 -311.279 -603.405 223.495 134.777 -142.569 GPRESSURE: 468400 -178.724 36.4442 596.884 172.483 -210.817 -624.035 116.647 67.1934 -115.548 PRESSAVG: 468400 -95.6958 -47.3288 34.4667 161.851 -35.22 -400.387 -169.56 213.863 -1.83636 GPRESSAVG: 468400 -98.746 -39.2455 12.0305 167.051 -32.1336 -402.178 -162.577 196.124 6.32317 ENERGY: 468400 2767.4504 12150.0886 6345.0269 239.8096 -122370.4865 1672.6761 739.8562 0.0000 30745.3665 -67710.2123 299.3938 -67494.2562 -67492.8461 299.4879 -185.6205 -168.3628 457334.9597 -44.2507 -41.5188 PRESSURE: 468450 -379.589 116.364 428.359 142.603 277.638 -285.126 107.82 -11.7921 773.016 GPRESSURE: 468450 -399.079 253.634 417.93 166.295 326.293 -257.752 157.017 182.352 814.11 PRESSAVG: 468450 -95.6267 -108.006 266.599 88.1711 60.4616 -497.933 -85.0948 37.7329 -58.6736 GPRESSAVG: 468450 -97.9279 -112.985 281.986 88.9399 66.641 -498.651 -87.6164 54.7565 -58.2008 ENERGY: 468450 2673.6522 12266.2334 6349.9895 268.6873 -122445.7537 1716.5303 708.8087 0.0000 30763.1539 -67698.6984 299.5670 -67482.3027 -67483.4099 299.7188 223.6881 247.1082 456075.8988 -31.2796 -29.8293 TCL: membrane dimensions at step 217500: {16.4818304735 -15.4184766426} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19270 19390 19711 19981 20485 20539 21124 23473 23800 25180 25804 25921 26512 26593 27235 27916 27940 28159 28291 28984 30702 30945 32654 32819 34717 36642 40486 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10098 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10818 10821 14949 14955 15066 15249 15288 15357 15387 15396 15825 16026 16068 16077 19000 19030 19060 19147 19195 19333 19411 19558 19633 19678 19744 19813 19834 19861 20764 21346 22462 23392 24229 24979 25393 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 40090 40264 43627 43858 45094 45439 46924 TCL: Reassign waters to push at step: 217500 PRESSURE: 468500 -297.796 -128.62 329.994 -508.175 -448.457 130.238 323.381 -239.717 -881.723 GPRESSURE: 468500 -210.56 100.364 312.622 -529.337 -431.845 164.189 217.778 -291.906 -888.285 PRESSAVG: 468500 -80.4478 79.0978 345.995 -131.525 3.30836 -20.952 171.702 -116.398 -60.8548 GPRESSAVG: 468500 -76.8915 90.0919 338.442 -133.675 -2.0411 -16.572 170.855 -125.829 -54.1281 TIMING: 468500 CPU: 6116.17, 0.0278882/step Wall: 6116.17, 0.0278882/step, 0.259515 hours remaining, 87785 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 468500 2785.1922 11947.8584 6283.4631 262.8193 -122102.1306 1484.3212 734.1986 0.0000 30853.3938 -67750.8838 300.4457 -67534.8116 -67535.1035 300.2080 -542.6587 -510.2300 456783.5105 -45.9981 -44.3536 PRESSURE: 468550 -407.436 -139.586 -188.896 -328.53 436.57 45.5202 33.261 -519.56 306.503 GPRESSURE: 468550 -313.664 -106.12 -108.111 -326.558 344.764 118.073 158.58 -502.132 363.954 PRESSAVG: 468550 33.8469 50.035 -23.1745 -304.526 62.2048 136.02 146.506 -354.906 55.4375 GPRESSAVG: 468550 35.2854 48.1439 -18.3854 -313.78 61.2457 132.824 147.186 -360.602 56.6427 ENERGY: 468550 2828.9796 12186.3913 6322.9032 265.0657 -122714.0594 1838.9154 745.1674 0.0000 30731.1958 -67795.4410 299.2558 -67575.9444 -67588.6700 299.9013 111.8787 131.6846 456573.0504 50.4964 51.0579 TCL: membrane dimensions at step 217600: {16.5157309601 -15.3926444231} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19390 19711 19822 19981 20485 20539 21124 23473 23800 25180 25804 25921 26512 26593 27916 27940 28159 28291 28984 30702 30867 30945 32654 32819 34717 36642 40486 40900 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10098 10188 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10818 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19030 19060 19123 19147 19195 19333 19387 19411 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 39073 39643 40090 43627 43858 45094 45253 45439 TCL: Reassign waters to push at step: 217600 PRESSURE: 468600 73.8556 -578.718 -651.311 -490.7 -327.022 147.423 -633.412 -232.754 -348.788 GPRESSURE: 468600 80.3796 -481.589 -544.473 -446.445 -223.992 142.313 -507.115 -217.794 -387.501 PRESSAVG: 468600 -81.4228 -50.5811 -323.861 -71.8075 124.423 224.54 -206.637 -289.626 -35.9535 GPRESSAVG: 468600 -80.2991 -51.4007 -328.084 -63.0072 121.885 224.095 -200.925 -278.639 -35.4521 ENERGY: 468600 2840.4509 12010.3467 6313.7777 260.0819 -122411.6956 1840.1298 732.6690 0.0000 30680.1397 -67734.1000 298.7586 -67516.8151 -67518.3648 299.9871 -200.6512 -177.0377 456942.7792 2.3488 2.0447 PRESSURE: 468650 -508.762 111.443 10.6774 283.912 -12.9285 -258.223 37.3032 -70.1612 64.3175 GPRESSURE: 468650 -491.375 70.2455 32.4398 174.997 51.5521 -336.506 83.896 -75.41 101.923 PRESSAVG: 468650 -38.3492 -86.6827 -147.997 94.7056 -72.7941 11.923 -159.499 -65.3589 73.4937 GPRESSAVG: 468650 -41.9065 -91.6074 -144.128 102.795 -70.4399 18.9611 -162.099 -67.222 75.2062 ENERGY: 468650 2835.8155 12044.9419 6293.0873 258.9821 -122666.2559 1930.1522 717.2796 0.0000 30870.1343 -67715.8629 300.6087 -67494.2680 -67512.3267 299.8070 -152.4576 -112.6333 457105.5898 -12.5499 -12.3801 TCL: membrane dimensions at step 217700: {16.4909723554 -15.3806025091} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19390 19711 19822 19981 20485 20539 21124 23473 23800 25180 25804 25921 26512 26593 27940 28159 28291 28984 30702 30867 30945 32654 32819 34717 36642 40486 40900 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10098 10101 10188 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10818 10821 14949 14955 14994 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19000 19030 19060 19123 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 25393 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38497 38677 39643 40090 43627 43858 45094 45439 TCL: Reassign waters to push at step: 217700 PRESSURE: 468700 114.104 -101.749 -3.78015 -77.283 -256.982 -564.945 87.5916 -150.801 -43.9218 GPRESSURE: 468700 94.9496 -17.7238 -15.6306 -143.949 -226.668 -578.723 50.0327 29.1117 -54.0124 PRESSAVG: 468700 -35.3202 -111.414 18.9703 -17.4526 8.85265 -320.59 101.907 39.2284 -15.0562 GPRESSAVG: 468700 -37.7186 -117.536 27.9315 -23.7963 13.3272 -333.192 94.9939 39.8211 -12.9238 ENERGY: 468700 2829.2631 11988.6329 6352.8734 248.0180 -122386.4849 1739.9733 731.8856 0.0000 30795.1316 -67700.7070 299.8784 -67485.2074 -67481.8255 300.2599 -62.2665 -61.9101 457293.4147 -13.8412 -12.4384 PRESSURE: 468750 -100.546 -56.665 -26.1705 -71.9394 -153.793 331.414 186.373 551.484 593.304 GPRESSURE: 468750 -95.4659 -56.2792 -20.668 82.0878 -33.5436 366.143 282.773 548.303 517.737 PRESSAVG: 468750 59.4077 -88.6093 175.279 -83.2231 -20.1273 -68.8433 309.019 203.988 -90.961 GPRESSAVG: 468750 63.4426 -71.2923 166.1 -74.2641 -17.701 -64.0221 318.223 201.348 -97.0099 ENERGY: 468750 2731.0871 12028.2074 6318.2463 274.5821 -122477.6189 1719.1196 711.4134 0.0000 30847.1423 -67847.8208 300.3849 -67631.6623 -67628.5439 299.3020 112.9883 129.5758 456804.8948 -17.2268 -17.0895 TCL: membrane dimensions at step 217800: {16.4549670499 -15.4066820938} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 23473 23800 25180 25804 25921 26512 26593 26977 27235 27940 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5158 5662 9855 9906 10098 10101 10188 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19030 19060 19123 19147 19195 19333 19411 19558 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 25393 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39073 39643 40090 43627 43858 45094 45253 45439 TCL: Reassign waters to push at step: 217800 PRESSURE: 468800 -200.823 218.132 -399.342 -151.086 -47.9817 228.952 -272.147 108.455 -465.479 GPRESSURE: 468800 -180.678 117.337 -348.942 -234.294 -52.4363 242.497 -190.717 -35.7934 -455.082 PRESSAVG: 468800 70.4743 141.382 -90.5224 -47.0043 85.8005 79.579 99.7244 167.224 -56.2811 GPRESSAVG: 468800 73.5895 140.102 -88.9848 -49.5228 83.8085 82.318 102.569 168.661 -55.8017 ENERGY: 468800 2809.0584 12028.7884 6238.6618 249.1709 -122286.6635 1670.7778 718.0206 0.0000 30730.2442 -67841.9414 299.2465 -67624.1381 -67627.0139 299.2560 -238.0945 -229.3987 456817.8692 33.3312 33.8654 PRESSURE: 468850 100.337 -80.2537 14.7634 -219.662 315.207 -70.718 62.7245 -290.194 353.571 GPRESSURE: 468850 78.9848 -85.9577 -62.7348 -145.801 407.722 -13.8602 6.65186 -192.884 339.786 PRESSAVG: 468850 6.44705 167.622 -109.335 -87.0193 -74.5909 123.831 -27.111 -59.4924 -2.2393 GPRESSAVG: 468850 1.56758 154.131 -110.509 -87.4816 -71.1762 124.646 -28.9097 -58.9798 1.00202 ENERGY: 468850 2734.5797 11991.9539 6291.6918 251.2210 -122719.6933 1980.9383 737.5961 0.0000 30933.8812 -67797.8313 301.2295 -67581.3629 -67580.4729 299.3808 256.3717 275.4975 456553.2549 -23.4611 -22.8689 TCL: membrane dimensions at step 217900: {16.4360452506 -15.3836452228} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5827 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 18952 19126 19132 19300 19390 19711 19822 19981 20485 21124 23473 23800 25180 25804 25921 26512 26593 27235 27940 28159 28291 28861 28984 30702 30867 30945 32654 34717 36633 36642 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5158 5662 9855 9906 10098 10101 10350 10353 10455 10461 10545 10590 10596 10680 10698 10818 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19000 19030 19060 19123 19147 19195 19333 19558 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 25393 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 40090 43627 43858 45094 45439 TCL: Reassign waters to push at step: 217900 PRESSURE: 468900 271.782 -151.551 -286.053 -37.9634 -25.1583 -199.762 -288.588 -187.237 191.918 GPRESSURE: 468900 318.637 -184.526 -76.1035 129.606 -6.92786 -205.115 -277.775 -172.445 154.859 PRESSAVG: 468900 -10.7595 -177.726 -350.016 -165.329 90.1201 -55.3705 -295.203 -163.782 21.242 GPRESSAVG: 468900 -6.35594 -177.28 -331.39 -163.499 89.9209 -53.8819 -296.963 -160.619 16.5422 ENERGY: 468900 2892.1932 12085.7380 6288.7520 250.0699 -122685.1729 1836.9018 732.2473 0.0000 30869.3157 -67729.9549 300.6008 -67514.3311 -67510.1561 300.2161 146.1808 155.5226 455406.0159 33.5342 33.3691 PRESSURE: 468950 238.927 -157.693 -256.888 188.779 -7.96964 -102.453 -201.649 155.42 192.085 GPRESSURE: 468950 283.119 -98.2747 -260.48 104.885 38.3082 -58.6686 -222.147 267.309 188.407 PRESSAVG: 468950 -23.5124 -122.121 -262.092 114.063 -59.1244 -144.886 -216.492 67.5849 -11.4954 GPRESSAVG: 468950 -22.0967 -104.323 -270.814 104.894 -50.7376 -150.136 -209.433 63.2441 -18.7513 ENERGY: 468950 2698.5599 12122.0112 6306.2356 252.3424 -122349.8688 1652.8423 760.3942 0.0000 30817.7259 -67739.7574 300.0984 -67519.9689 -67532.0042 300.1405 141.0140 169.9449 456220.0928 -31.3774 -30.5285 TCL: membrane dimensions at step 218000: {16.4375688241 -15.3313483796} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5533 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19711 19822 19981 20485 20545 21124 23473 23800 25180 25804 25921 26512 26593 27235 27940 28159 28291 28861 28984 30702 30867 30945 32654 34717 36642 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 5113 5662 9855 9906 10098 10101 10350 10353 10455 10461 10545 10590 10596 10680 10698 10818 10821 14949 14955 15066 15249 15288 15357 15387 15396 15471 15522 15825 15876 16068 16077 19000 19030 19060 19123 19147 19195 19333 19357 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 36988 37252 37558 38086 38497 38677 39073 39643 40090 43627 43858 45094 45439 TCL: Reassign waters to push at step: 218000 WRITING COORDINATES TO DCD FILE AT STEP 469000 WRITING COORDINATES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 469000 -79.0217 -9.09767 323.903 268.779 -241.651 -245.796 386.85 250.473 -305.849 GPRESSURE: 469000 -46.6165 -52.3565 198.793 306.615 -361.721 -256.375 261.478 283.942 -194.364 PRESSAVG: 469000 13.7933 -88.7795 52.6531 229.656 -12.8255 -180.869 122.425 165.84 -42.6787 GPRESSAVG: 469000 9.47629 -100.969 46.0341 238.948 -19.7887 -186.21 118.106 170.932 -36.8643 TIMING: 469000 CPU: 6130.18, 0.0280084/step Wall: 6130.18, 0.0280084/step, 0.256743 hours remaining, 88055 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 469000 2814.4052 12102.3503 6285.4435 251.2693 -122270.0192 1712.4573 750.2559 0.0000 30640.2689 -67713.5689 298.3704 -67494.7018 -67503.4269 299.4854 -208.8408 -200.9003 456359.9141 -13.9036 -15.7256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 469000 PRESSURE: 469050 34.163 36.8264 184.3 60.0885 -174.74 -9.4581 418.251 419.284 249.704 GPRESSURE: 469050 69.6409 169.007 295.082 108.089 -80.9591 -81.3737 521.474 268.233 212.237 PRESSAVG: 469050 -60.8013 -56.3243 86.6971 79.1884 22.8065 -234.481 249.557 315.392 35.0887 GPRESSAVG: 469050 -59.29 -38.9416 92.2623 61.6754 24.7773 -229.339 247.01 307.061 32.9103 ENERGY: 469050 2800.8191 12007.1811 6302.9958 261.6365 -122244.8509 1493.1975 743.2668 0.0000 30998.6782 -67637.0758 301.8605 -67420.1328 -67421.4096 300.1323 36.3754 66.9729 456669.1466 -0.9687 -0.5342 TCL: membrane dimensions at step 218100: {16.4357338538 -15.3248863548} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 23800 25180 25804 25921 26512 26593 26977 27235 27940 28159 28291 28861 28984 30702 30867 30945 32654 34717 36642 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5158 5662 6079 9855 9906 10098 10101 10350 10353 10455 10461 10545 10590 10596 10680 10698 10821 14931 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 15876 16068 16077 19030 19060 19147 19195 19333 19558 19633 19678 19744 19813 19834 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 36988 37252 37558 37852 38086 38497 38677 39643 40090 43627 43858 45094 45439 TCL: Reassign waters to push at step: 218100 PRESSURE: 469100 261.309 208.034 235.478 98.6621 701.455 19.6742 297.084 -113.616 -535.319 GPRESSURE: 469100 290.004 259.147 356.057 20.6389 763.191 -6.97566 223.426 -25.3799 -541.3 PRESSAVG: 469100 -29.1786 82.5507 64.2232 -0.0714447 -10.2565 -170.932 239.041 -15.9645 30.3249 GPRESSAVG: 469100 -33.5591 61.8078 64.3216 1.46799 -9.328 -168.272 237.611 -15.2636 34.9763 ENERGY: 469100 2801.9416 12001.8955 6343.5816 265.7662 -122563.8655 1827.2584 710.0371 0.0000 30939.0394 -67674.3457 301.2797 -67460.1349 -67451.5578 300.6643 142.4819 170.6319 456076.6301 -3.0367 -2.6369 PRESSURE: 469150 -35.9255 270.611 -338.445 348.397 -523.848 -172.991 -301.212 -378.079 -173.719 GPRESSURE: 469150 40.2717 301.245 -362.829 269.819 -456.534 -64.96 -252.083 -330.242 -229.624 PRESSAVG: 469150 -25.0538 -8.71479 119.657 -40.0752 61.399 85.6168 178.916 -162.861 -71.3759 GPRESSAVG: 469150 -14.0566 0.0892509 114.793 -43.0553 52.5163 86.8037 180.519 -147.922 -73.6383 ENERGY: 469150 2784.6616 11948.3901 6307.9011 249.9036 -122280.7560 1787.2311 723.2739 0.0000 30923.2365 -67556.1580 301.1258 -67337.3687 -67345.0841 300.2445 -244.4976 -215.2954 455682.6810 -11.6769 -11.7262 TCL: membrane dimensions at step 218200: {16.4213579077 -15.3296476682} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 23800 25180 25804 25921 26512 26593 26977 27235 27940 28159 28291 28861 28984 30702 30867 30945 32654 34717 36642 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10098 10101 10350 10353 10455 10461 10545 10590 10596 10680 10698 10821 14931 14949 14955 15066 15249 15288 15357 15387 15396 15471 15522 15825 16068 16077 19000 19030 19060 19123 19147 19195 19333 19558 19633 19678 19744 19834 20764 21346 22462 23392 24979 25456 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 36988 37252 37558 38086 38497 38677 39643 40090 43627 43858 45094 45439 TCL: Reassign waters to push at step: 218200 PRESSURE: 469200 212.302 -148.34 226.778 -36.5822 -276.518 223.851 -33.8536 -83.6067 -205.839 GPRESSURE: 469200 213.016 -112.599 166.471 21.8811 -310.214 285.764 107.765 -240.494 -174.234 PRESSAVG: 469200 50.2654 119.174 34.7142 230.087 42.1591 -60.992 -67.0735 -312.793 -7.90438 GPRESSAVG: 469200 41.4045 124.898 47.5587 219.767 51.624 -58.8456 -74.6133 -324.378 -11.9251 ENERGY: 469200 2822.7039 12201.5543 6346.8925 252.3240 -122400.0036 1754.2917 749.4815 0.0000 30877.3774 -67395.3783 300.6793 -67173.6300 -67192.9376 300.8507 -90.0185 -90.4775 456059.1205 28.1734 27.0345 PRESSURE: 469250 41.8294 -141.429 -150.674 37.1824 -54.9344 -11.9026 -166.374 -94.3776 151.512 GPRESSURE: 469250 12.3981 -79.906 -167.477 47.2208 -54.966 -85.2086 -165.216 -130.404 258.307 PRESSAVG: 469250 -48.3944 -32.2472 39.2646 39.4693 -46.078 -78.8017 -145.392 -309.954 30.8149 GPRESSAVG: 469250 -50.4748 -43.0213 29.1311 52.8465 -46.2736 -98.2941 -140.43 -317.453 35.0078 ENERGY: 469250 2819.3945 12081.9354 6326.4028 255.6536 -122317.3637 1688.9488 731.0090 0.0000 31001.9360 -67412.0835 301.8922 -67194.0012 -67193.1086 301.9090 46.1356 71.9131 455835.4125 -21.2192 -20.5802 TCL: membrane dimensions at step 218300: {16.4664461056 -15.3897892185} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 20545 21124 23473 23800 25180 25804 25921 26512 26593 27940 28159 28291 28861 28984 30702 30867 30945 32654 34717 36642 41395 41710 42904 42922 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4948 5113 5662 9855 9906 10098 10101 10350 10353 10455 10461 10545 10590 10596 10617 10680 10698 10818 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15522 15825 15876 16068 16077 19030 19060 19123 19147 19195 19333 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 25456 26110 27346 27514 28618 30876 30882 30897 32807 34726 34732 36588 36657 36723 36841 36850 36988 37252 37558 38086 38497 38671 38677 38833 39643 40090 43627 43858 45094 45439 TCL: Reassign waters to push at step: 218300 PRESSURE: 469300 327.437 -16.775 -615.395 3.31326 -312.402 24.6088 -50.1324 278.213 -176.738 GPRESSURE: 469300 325.977 -24.3796 -596.253 -135.901 -329.085 167.356 45.1264 216.205 -88.6434 PRESSAVG: 469300 -7.07037 -117.394 -271.465 62.7406 -4.31088 -17.6019 59.8058 64.1203 4.42874 GPRESSAVG: 469300 -9.19895 -115.518 -286.625 58.0778 -8.3237 -9.63061 71.5025 63.4287 8.82509 ENERGY: 469300 2765.7602 12263.6200 6285.8382 240.0103 -122165.0221 1618.6692 750.7564 0.0000 30960.1819 -67280.1859 301.4856 -67062.1336 -67060.0578 301.5170 -53.9013 -30.5840 456363.9941 -2.3175 -2.8992 PRESSURE: 469350 -55.2256 -12.6077 -5.20973 -243.136 426.274 -4.3164 400.16 183.399 171.422 GPRESSURE: 469350 -104.694 9.60335 -24.0743 -158.814 535.75 45.7501 421.12 60.4138 196.475 PRESSAVG: 469350 94.9441 29.0373 -258.407 -62.4261 89.8009 -76.4402 209.373 149.751 57.0034 GPRESSAVG: 469350 90.2211 15.605 -247.468 -65.1593 94.3134 -70.7739 198.119 145.851 53.5097 ENERGY: 469350 2747.0353 12146.6335 6303.7210 282.4261 -122236.1277 1734.0289 742.7301 0.0000 30969.5151 -67310.0377 301.5765 -67089.3250 -67096.4816 302.1007 180.8234 209.1773 456330.9518 80.5828 79.3480 TCL: membrane dimensions at step 218400: {16.4562811202 -15.3740904566} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5533 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 18952 19126 19132 19390 19432 19711 19981 20485 20539 21124 23473 23800 25180 25804 25921 26512 26593 27916 27940 28159 28291 28861 28984 30702 30867 30945 32654 34717 36633 36642 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 10098 10101 10350 10353 10455 10461 10545 10590 10596 10680 10698 10821 14931 14949 14955 14994 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19030 19060 19123 19147 19195 19333 19357 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 25456 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37252 37558 38086 38497 38677 38833 39643 43627 43858 45094 45439 TCL: Reassign waters to push at step: 218400 PRESSURE: 469400 -166.045 -33.495 37.0517 -386.693 -65.7449 -94.3532 -97.7114 -144.737 -210.117 GPRESSURE: 469400 -129.638 -49.5943 -1.33447 -248.731 -203.76 -138.314 14.9311 28.6634 -19.0079 PRESSAVG: 469400 -0.721868 62.0311 104.613 -231.752 -16.0194 117.934 256.985 139.655 50.8318 GPRESSAVG: 469400 5.41061 79.9231 100.554 -234.591 -28.653 107.513 261.499 148.751 57.4023 ENERGY: 469400 2896.7392 12117.8144 6307.5891 268.5592 -122182.4030 1594.3147 737.1652 0.0000 31024.7439 -67235.4773 302.1143 -67019.9303 -67003.5972 301.4876 -147.3023 -117.4686 456303.0790 11.3635 11.3866 PRESSURE: 469450 902.786 63.3572 386.93 -271.773 -309.398 -206.705 -5.04744 -267.259 447.742 GPRESSURE: 469450 860.529 -141.323 438.604 -265.142 -133.733 -145.526 31.757 -438.083 344.148 PRESSAVG: 469450 32.0432 186.758 334.623 -226.085 -76.9985 30.0004 7.14666 -3.79222 -31.3148 GPRESSAVG: 469450 25.3456 172.964 335.968 -219.175 -72.0242 34.9481 9.06686 -0.920662 -25.5122 ENERGY: 469450 2851.1411 12184.4493 6287.6177 251.6699 -122275.9225 1823.1883 744.8426 0.0000 30891.4498 -67241.5639 300.8163 -67019.9642 -67026.2733 301.0620 347.0433 356.9815 456124.2377 -25.4234 -24.0636 TCL: membrane dimensions at step 218500: {16.4533433064 -15.4339934739} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 4882 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 18952 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 23452 23473 23800 25180 25804 25921 26512 26593 26977 27916 27940 28159 28291 28861 28984 30702 30945 32654 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5158 5662 9855 9906 10098 10101 10188 10350 10353 10455 10461 10545 10590 10596 10680 10698 10821 10896 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19030 19060 19147 19195 19333 19357 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 25456 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37252 37558 37852 38086 38497 38677 38833 39643 43627 43858 45094 45253 45439 46897 TCL: Reassign waters to push at step: 218500 PRESSURE: 469500 -638.834 -139.621 281.411 93.4405 131.244 147.653 31.6039 -110.162 -26.6804 GPRESSURE: 469500 -480.463 -75.189 402.798 69.5082 133.889 71.621 14.4094 -109.485 -36.3678 PRESSAVG: 469500 -118.017 26.7303 226.303 -23.9605 -39.9749 139.445 -129.334 -106.245 22.4936 GPRESSAVG: 469500 -119.133 46.5597 226.043 -25.2686 -31.0546 131.747 -117.149 -107.436 14.0685 TIMING: 469500 CPU: 6144.26, 0.0281729/step Wall: 6144.26, 0.0281729/step, 0.254338 hours remaining, 87831 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 469500 2844.8707 12039.3911 6259.2068 269.5421 -121969.0211 1666.9421 714.4460 0.0000 30845.0504 -67329.5719 300.3645 -67111.6626 -67107.4361 301.5533 -178.0901 -127.6473 456561.8808 -45.1661 -45.3729 PRESSURE: 469550 98.8478 -187.202 278.601 154.786 124.18 37.5227 59.5863 4.91447 -48.2177 GPRESSURE: 469550 246.587 -182.735 254.305 127.351 110.725 -97.2008 -118.326 154.539 -103.175 PRESSAVG: 469550 21.8404 -14.8862 82.9244 287.477 -14.7314 202.678 -181.168 102.71 46.765 GPRESSAVG: 469550 20.5978 -19.0401 72.4975 288.35 -24.3121 199.7 -189.077 110.821 51.8271 ENERGY: 469550 2764.3924 12136.4408 6295.7714 265.0327 -121826.2066 1553.9426 753.7984 0.0000 30851.3344 -67205.4938 300.4257 -66987.8111 -66988.4843 300.7400 58.2699 84.7123 457121.6347 17.9580 16.0376 TCL: membrane dimensions at step 218600: {16.4144178178 -15.4022071681} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14910 14970 14982 15264 15345 15633 15804 15828 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 23800 25180 25804 25921 26512 26593 27235 27940 28159 28291 28861 28984 30702 30945 32654 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5158 5662 9855 9906 10098 10101 10188 10350 10455 10461 10545 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15471 15522 15825 16068 16077 19030 19060 19147 19333 19357 19558 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 25456 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38671 38677 38833 39643 39985 43627 43858 45094 45439 46897 TCL: Reassign waters to push at step: 218600 PRESSURE: 469600 -567.961 109.473 -58.1666 200.115 -431.306 -165.771 292.629 13.8101 -86.2909 GPRESSURE: 469600 -540.83 103.756 -53.9889 214.881 -391.847 -116.287 429.347 -34.6208 -36.5685 PRESSAVG: 469600 59.7697 -109.401 108.59 155.32 -86.7698 -80.2145 179.02 -10.6632 -29.9533 GPRESSAVG: 469600 67.2254 -114.622 115.746 160.684 -91.6362 -74.6911 180.536 -26.2457 -35.6057 ENERGY: 469600 2868.5839 12096.4651 6350.2441 261.7594 -122064.7602 1593.2604 717.3367 0.0000 30913.7723 -67263.3384 301.0337 -67047.9378 -67039.1838 300.6475 -361.8527 -323.0819 457064.3277 -18.9845 -20.0055 PRESSURE: 469650 104.761 69.5435 90.9839 -59.2406 -133.414 -365.914 552.172 -333.03 -15.4532 GPRESSURE: 469650 93.8612 -194.317 67.2131 1.83329 -109.531 -227.15 470.543 -412.753 59.1777 PRESSAVG: 469650 28.4012 42.4785 -262.951 83.5155 79.8347 -155.069 236.87 -82.3553 -18.8746 GPRESSAVG: 469650 28.5583 46.7919 -273.412 83.5836 79.0112 -147.812 241.92 -73.4893 -12.8785 ENERGY: 469650 2871.2010 12016.7115 6327.8084 277.9702 -122159.0308 1762.5129 745.1023 0.0000 30918.7577 -67238.9667 301.0822 -67022.7650 -67016.9448 301.2837 -14.7022 14.5027 457348.8390 29.7871 31.5637 TCL: membrane dimensions at step 218700: {16.401968692 -15.3376844791} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20485 20539 20818 21124 23800 25180 25804 25921 26512 26593 27235 27940 28159 28291 28861 28984 30702 30867 30945 32654 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10101 10350 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19147 19333 19357 19558 19633 19678 19744 19813 19834 19861 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38677 39643 43627 43858 45094 45439 46897 TCL: Reassign waters to push at step: 218700 PRESSURE: 469700 -85.4288 64.2521 59.054 -341.011 -410.667 -78.8714 142.227 -189.938 175.363 GPRESSURE: 469700 -51.8089 -20.1419 29.1378 -267.696 -329.95 -81.7366 252.621 -273.988 154.638 PRESSAVG: 469700 -7.31686 111.478 92.9229 -206.189 -41.4607 -86.1041 424.378 -110.205 2.75819 GPRESSAVG: 469700 -16.5071 120.248 103.744 -203.473 -33.9053 -88.1711 415.837 -113.503 -0.841283 ENERGY: 469700 2822.3064 12179.9958 6313.8061 275.3924 -122188.5145 1661.4100 724.0362 0.0000 30942.8943 -67268.6734 301.3173 -67047.5973 -67057.9876 300.9692 -106.9111 -75.7071 456642.0952 -15.3398 -17.0846 PRESSURE: 469750 -49.3845 144.341 17.9736 -132.961 -33.7407 64.722 -367.876 -129.416 -8.75705 GPRESSURE: 469750 -100.195 232.92 -38.4358 -239.278 1.89383 -19.6957 -298.201 -253.393 69.5187 PRESSAVG: 469750 40.7859 250.588 229.494 -146.874 140.62 -145.786 35.9532 -335.667 10.3397 GPRESSAVG: 469750 42.2687 250.043 225.46 -150.499 135.304 -148.584 35.8035 -354.385 15.2828 ENERGY: 469750 2832.4744 12060.6068 6339.4448 241.3669 -122210.5489 1765.0059 730.5413 0.0000 30938.3289 -67302.7799 301.2728 -67083.4827 -67087.8346 301.5570 -30.6274 -9.5940 456715.3570 63.9150 64.2851 TCL: membrane dimensions at step 218800: {16.4004988062 -15.2873409055} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15195 15264 15345 15633 15804 15828 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20485 20539 21124 23800 25180 25804 26512 26593 27916 27940 28159 28291 28861 28984 30702 30867 30945 32654 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5158 5662 9855 9906 9939 10098 10101 10350 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19030 19060 19147 19195 19333 19357 19558 19633 19678 19744 19813 19834 20764 21346 22462 23392 24979 25393 25456 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 39073 39643 43627 45094 45439 TCL: Reassign waters to push at step: 218800 PRESSURE: 469800 -25.9636 263.895 -223.762 370.16 -237.28 23.0041 -781.327 23.3837 -3.84608 GPRESSURE: 469800 2.57258 159.868 -312.537 410.622 -205.581 48.1386 -789.835 157.005 25.3513 PRESSAVG: 469800 22.8405 219.324 3.86546 153.879 -0.473213 -24.3481 -505.774 -71.1496 39.5431 GPRESSAVG: 469800 25.6179 201.233 2.72534 169.019 2.05571 -22.8312 -499.718 -50.3796 31.7001 ENERGY: 469800 2766.6324 12021.5441 6345.5833 278.1765 -121969.3295 1547.6104 740.7446 0.0000 30969.4496 -67299.5885 301.5759 -67083.1257 -67081.3725 301.1678 -89.0300 -59.2191 456601.6215 20.6368 19.7912 PRESSURE: 469850 -189.17 -314.469 -76.8354 -8.34574 -528.748 68.5347 -181.541 167.992 -349.411 GPRESSURE: 469850 -102.751 -165.289 -210.799 -85.7687 -614.443 114.171 -264.734 80.8334 -263.211 PRESSAVG: 469850 -85.5354 -64.9183 -65.0851 185.66 -137.856 129.986 -377.589 198.813 20.9245 GPRESSAVG: 469850 -88.5731 -45.2049 -55.9564 166.06 -135.294 125.051 -389.881 200.705 20.0651 ENERGY: 469850 2790.6740 12075.0761 6304.6199 258.4671 -122161.4693 1616.0448 739.5006 0.0000 31166.9878 -67210.0990 303.4995 -66996.3858 -66986.9318 301.9163 -355.7765 -326.8015 456976.4178 -67.4888 -67.9340 TCL: membrane dimensions at step 218900: {16.3773913755 -15.3031856743} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15195 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 20818 21124 23473 23800 25180 25804 25921 26512 26593 27235 27916 27940 28159 28291 28861 28984 30702 30867 30945 32654 34717 40486 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5158 5662 9855 9906 9939 10098 10101 10350 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19030 19060 19123 19147 19195 19333 19357 19633 19678 19744 19813 19834 20764 21346 22462 23392 24229 24979 27346 27514 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 38677 38833 39073 39643 43627 43858 45094 45439 46897 TCL: Reassign waters to push at step: 218900 PRESSURE: 469900 30.7767 -313.805 -243.87 -84.0677 -171.144 199.489 119.498 -75.7029 205.446 GPRESSURE: 469900 134.893 -345.394 -392.296 -159.467 -163.408 144.35 63.4673 -110.655 185.386 PRESSAVG: 469900 -37.4636 -228.473 -83.7556 54.3504 40.3599 129.981 8.59329 21.2841 -24.0196 GPRESSAVG: 469900 -36.237 -245.007 -98.6205 65.625 41.1938 124.771 8.33942 15.772 -22.6274 ENERGY: 469900 2798.3049 12147.6222 6315.1435 229.7101 -122207.7551 1725.1119 727.7416 0.0000 31032.9666 -67231.1543 302.1944 -67016.8968 -67008.8216 302.6853 21.6930 52.2905 456070.8287 -7.0411 -5.8902 PRESSURE: 469950 12.2956 -183.26 -637.835 -242.168 -119.023 -372.771 -68.6381 -588.687 210.277 GPRESSURE: 469950 -37.7008 -141.218 -512.183 -302.685 -41.1901 -314.154 -140.461 -521.006 233.497 PRESSAVG: 469950 18.7279 -11.3006 -208.443 89.5687 93.1215 27.1093 316.879 -274.536 54.3774 GPRESSAVG: 469950 21.1015 -1.98162 -205.233 92.4581 97.8685 31.1961 317.281 -265.06 52.7498 ENERGY: 469950 2815.5303 12229.1217 6291.0100 248.4439 -122655.5208 2016.2007 751.3766 0.0000 31062.8746 -67240.9629 302.4856 -67020.4405 -67033.8398 302.1766 34.5166 51.5353 455983.9307 55.4089 57.2400 TCL: membrane dimensions at step 219000: {16.4005150647 -15.3237435107} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14967 14970 14982 15195 15264 15345 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 23800 25180 25804 25921 26512 26593 27916 27940 28159 28291 28861 28984 30702 30945 32654 34717 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5158 5662 9855 9906 9939 10098 10101 10350 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19195 19333 19357 19558 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 25456 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 38677 38833 39073 39643 39985 43627 45094 45439 TCL: Reassign waters to push at step: 219000 PRESSURE: 470000 -802.128 333.181 -70.544 55.3782 93.7547 -129.445 217.524 -63.4761 -621.198 GPRESSURE: 470000 -747.922 247.085 19.3581 -133.064 45.4716 -55.3617 19.1071 -195.791 -546.425 PRESSAVG: 470000 -30.9598 -62.1951 -359.93 -302.377 134.098 -169.087 127.927 -208.329 116.333 GPRESSAVG: 470000 -24.192 -56.4538 -339.314 -303.873 128.53 -152.445 125.434 -207.234 122.195 TIMING: 470000 CPU: 6158.3, 0.028082/step Wall: 6158.3, 0.028082/step, 0.249618 hours remaining, 87943 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470000 2854.2533 12214.1948 6279.2061 247.8466 -122120.7308 1733.3772 712.7911 0.0000 30747.4535 -67331.6082 299.4141 -67113.2523 -67119.1801 302.1514 -443.1904 -416.2918 456798.9781 73.1571 75.5113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE AT STEP 470000 WRITING COORDINATES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 470050 616.262 203.701 227.52 67.5946 351.752 83.4789 -27.9351 101.014 -205.433 GPRESSURE: 470050 638.177 223.022 315.555 5.45199 365.778 142.33 -98.492 -95.0756 -147.625 PRESSAVG: 470050 38.3879 60.2522 -164.443 -172.086 62.0742 113 -179.204 201.753 30.8571 GPRESSAVG: 470050 34.0221 64.3803 -162.371 -167.94 66.2575 91.5415 -177.881 199.036 28.4586 ENERGY: 470050 2754.9813 12182.2446 6273.7867 239.0513 -122297.4573 1698.0479 726.0571 0.0000 30999.5812 -67423.7072 301.8693 -67204.9853 -67211.0495 301.8289 254.1940 285.4430 456044.3613 43.7731 42.9127 TCL: membrane dimensions at step 219100: {16.4189453129 -15.3572364732} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15633 15804 15828 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 23800 25180 25804 25921 26512 26593 27916 27940 28159 28291 28861 28984 30702 30945 32654 34717 36642 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5158 5662 9855 9906 9939 10098 10101 10350 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15522 15825 15849 16068 16077 19030 19060 19147 19195 19333 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 25456 27346 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39073 39643 43204 43627 43858 45094 45439 TCL: Reassign waters to push at step: 219100 PRESSURE: 470100 -30.4938 -146.957 281.545 252.64 -186.314 356.972 -59.8867 112.015 162.769 GPRESSURE: 470100 -4.36968 -94.4293 275.252 250.395 -186.163 495.321 -212.212 131.811 199.253 PRESSAVG: 470100 88.0803 44.4342 103.567 206.097 -20.6337 273.982 -232.505 144.333 -51.0806 GPRESSAVG: 470100 85.6319 36.5038 88.9414 211.784 -15.8328 287.604 -229.524 141.323 -49.5762 ENERGY: 470100 2722.9311 12154.4765 6266.6542 240.8428 -121949.9716 1496.0571 745.2747 0.0000 30860.2299 -67463.5053 300.5123 -67247.0294 -67244.5188 300.7813 -18.0129 2.9068 457058.3931 5.4553 6.7410 PRESSURE: 470150 159.597 12.8727 392.449 389.522 31.6347 226.543 240.587 -56.3503 -145.722 GPRESSURE: 470150 184.289 55.8896 423.146 510.308 17.8267 232.552 77.086 -235.219 -80.7982 PRESSAVG: 470150 38.5033 -193.506 196.659 262.34 -4.6954 379.554 -34.8847 91.0463 -94.2054 GPRESSAVG: 470150 38.6342 -188.129 206.499 262.373 -4.2023 378.825 -35.3021 83.9349 -94.8693 ENERGY: 470150 2841.0357 12039.9440 6325.4281 262.7938 -122147.4828 1587.5212 735.4101 0.0000 30801.6284 -67553.7214 299.9416 -67335.2772 -67340.7508 299.8950 15.1699 40.4393 456881.2769 -20.1325 -20.1458 TCL: membrane dimensions at step 219200: {16.4218949508 -15.3401732703} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14910 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 23800 25180 25804 26512 26593 27235 27916 27940 28159 28291 28861 28984 30702 30945 32654 34717 40900 40939 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4897 4948 5113 5158 5662 9855 9906 9939 10098 10101 10350 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 15849 16068 16077 19000 19030 19060 19147 19195 19333 19633 19678 19744 19834 20764 21346 22462 23392 24229 24979 25456 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37252 37558 37852 38086 38497 38677 38833 39643 43204 43627 43858 45094 45439 TCL: Reassign waters to push at step: 219200 PRESSURE: 470200 191.17 -204.656 282.586 -250.643 -9.66033 -350.099 281.215 -515.889 -569.551 GPRESSURE: 470200 263.868 -179.782 177.186 -242.913 -38.5932 -327.544 214.867 -463.177 -552.86 PRESSAVG: 470200 -24.3592 5.44369 155.055 208.21 35.1726 -71.0595 42.245 -315.862 -22.4126 GPRESSAVG: 470200 -21.8144 9.89922 151.573 213.303 29.2296 -71.1541 58.0852 -308.22 -19.8786 ENERGY: 470200 2773.2900 12003.2502 6315.3194 252.1750 -121911.0937 1568.2461 739.3439 0.0000 30676.6598 -67582.8092 298.7247 -67367.8628 -67362.7149 299.9946 -129.3473 -109.1949 456968.6748 -3.8664 -4.1544 PRESSURE: 470250 174.862 -10.9306 -269.264 -267.509 9.03765 264.269 -60.473 34.4848 -151.131 GPRESSURE: 470250 146.245 -51.661 -298.728 -200.397 52.5937 348.355 57.887 -26.4682 -62.0212 PRESSAVG: 470250 5.20236 -54.2618 99.3705 -249.906 -11.7516 -2.36449 206.033 -190.411 -22.3807 GPRESSAVG: 470250 9.60272 -69.24 92.68 -253.961 -13.6617 -5.73244 194.399 -190.091 -11.5451 ENERGY: 470250 2743.5370 12178.1373 6234.9833 266.4302 -122261.9101 1745.6828 748.1066 0.0000 30804.1388 -67540.8942 299.9661 -67324.4977 -67327.9783 299.6458 10.9228 45.6060 456853.2318 -9.6433 -5.2014 TCL: membrane dimensions at step 219300: {16.4360939317 -15.3273519683} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14910 14970 14982 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 23452 23800 25180 25804 25921 26512 26593 27235 27916 27940 28159 28291 28861 28984 30702 30945 32654 34717 36633 40900 40939 41710 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4897 4948 5113 5662 9855 9906 9939 10098 10101 10188 10350 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15522 15825 16026 16068 16077 19030 19060 19123 19147 19195 19333 19633 19678 19744 19834 20764 21346 22462 24229 24979 25456 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 37558 37852 38086 38497 38677 38833 39073 39643 43204 43627 45094 45202 45439 TCL: Reassign waters to push at step: 219300 PRESSURE: 470300 -311.981 -62.6286 -73.8079 -92.3046 143.847 122.882 198.698 -183.757 -437.561 GPRESSURE: 470300 -168.461 -56.2827 -167.846 -95.7916 101.977 100.959 206.397 -93.6451 -545.827 PRESSAVG: 470300 34.7536 21.4322 -155.404 -167.61 87.2772 166.376 32.2987 -42.4136 23.1 GPRESSAVG: 470300 30.7687 39.6143 -146.199 -165.937 88.7772 167.03 38.0022 -50.8503 22.0316 ENERGY: 470300 2783.2687 12159.9255 6313.5889 236.9235 -122088.9093 1600.4259 743.6322 0.0000 30831.2956 -67419.8490 300.2305 -67203.1394 -67204.7012 300.8572 -201.8983 -204.1035 456437.0553 48.3769 47.1925 PRESSURE: 470350 -86.4742 -64.8749 -279.199 128.041 -150.565 275.448 -172.409 95.2416 -46.689 GPRESSURE: 470350 -51.7198 -138.428 -132.787 144.147 -148.398 135.871 -144.553 109.218 -26.084 PRESSAVG: 470350 -6.15932 -215.625 -260.188 -82.38 -11.2313 226.99 -46.4028 -9.80888 10.1697 GPRESSAVG: 470350 7.62821 -214.981 -264.281 -88.139 -14.3276 221.405 -39.4577 -0.00762338 1.26596 ENERGY: 470350 2797.7663 12086.2664 6324.2665 281.3478 -122171.6709 1665.1830 702.4199 0.0000 30837.4082 -67477.0128 300.2901 -67258.8358 -67265.8356 300.8503 -94.5762 -75.4007 455565.9767 -2.4070 -1.8112 TCL: membrane dimensions at step 219400: {16.4495576085 -15.2695531025} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14910 14970 14982 15195 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 21124 23452 23800 25180 25804 25921 26512 26593 27235 27916 28159 28291 28861 28984 30702 30945 32654 34717 36633 36642 40900 40939 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10101 10188 10350 10434 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15522 15825 16068 16077 19000 19030 19060 19123 19147 19195 19333 19357 19558 19633 19678 19744 19834 20764 21346 22462 24229 24979 25456 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 37252 37558 37852 38086 38497 38677 38833 39643 43204 43627 43858 45094 45202 45439 TCL: Reassign waters to push at step: 219400 PRESSURE: 470400 192.152 -436.018 -91.4552 -240.014 -249.532 313.175 -99.0362 76.4844 -132.502 GPRESSURE: 470400 95.6536 -242.078 -196.741 -123.743 -118.329 424.779 -49.3264 209.14 -46.1681 PRESSAVG: 470400 -29.9584 -114.043 -284.715 65.6126 75.4312 390.468 -181.862 212.984 8.48239 GPRESSAVG: 470400 -34.3013 -124.705 -287.248 69.3664 73.0578 398.208 -181.739 203.212 14.8992 ENERGY: 470400 2848.3806 11997.1251 6307.5531 257.3877 -122148.7152 1744.8290 720.0364 0.0000 30726.0854 -67547.3179 299.2060 -67332.9904 -67326.9432 301.0266 -63.2941 -22.9478 455587.6790 17.9851 17.8852 PRESSURE: 470450 271.869 -250.11 106.32 -70.1897 362.957 84.3789 -42.6792 -79.2486 654.99 GPRESSURE: 470450 319.926 -304.829 51.5478 20.0845 417.255 108.72 62.6282 -53.4256 551.803 PRESSAVG: 470450 1.21113 -235.065 125.843 -33.6144 79.3621 16.0632 21.6777 -150.996 -29.9285 GPRESSAVG: 470450 5.26065 -239.135 128.312 -23.3137 76.2105 17.0132 17.4017 -150.81 -32.413 ENERGY: 470450 2724.9481 12050.0549 6289.0545 227.8188 -122347.2139 1873.2994 735.4804 0.0000 30907.2241 -67539.3337 300.9699 -67320.3981 -67331.5324 300.3870 429.9388 429.6613 455013.5699 16.8816 16.3527 TCL: membrane dimensions at step 219500: {16.4081710999 -15.3004568142} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19432 19711 19822 19981 20485 20539 21124 23452 23800 25180 25804 25921 26512 27235 27916 28159 28291 28861 28984 30702 30945 32654 34717 36633 40900 40939 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10098 10101 10188 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15387 15396 15522 15825 16068 16077 19030 19060 19123 19147 19195 19333 19357 19558 19633 19678 19744 19834 20764 21346 22462 24229 24979 25456 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 37252 37558 37852 38086 38497 38677 39643 39985 43204 43627 45094 45202 TCL: Reassign waters to push at step: 219500 PRESSURE: 470500 -18.8476 -44.8978 189.733 -100.258 -372.454 -264.547 279.469 -211.65 -606.171 GPRESSURE: 470500 -76.033 60.9326 139.502 -2.43314 -343.474 -387.37 176.56 -227.255 -551.702 PRESSAVG: 470500 35.5708 54.3533 344.854 84.5004 134.088 -41.9849 250.882 -103.273 117.042 GPRESSAVG: 470500 38.1796 54.0466 345.519 74.3766 138.351 -43.5655 257.221 -94.1702 110.038 TIMING: 470500 CPU: 6172.34, 0.0280675/step Wall: 6172.34, 0.0280675/step, 0.245591 hours remaining, 87795 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470500 2846.8042 12122.0743 6332.4227 273.6831 -122641.5831 1787.8156 732.3926 0.0000 30991.0968 -67555.2938 301.7867 -67341.8048 -67330.4844 300.7417 -332.4910 -323.7365 456002.6232 95.5667 95.5229 PRESSURE: 470550 109.244 -95.5465 105.568 -16.7763 431.498 -315.631 227.877 -20.7778 481.193 GPRESSURE: 470550 270.365 -72.9715 108.153 80.0895 340.993 -308.191 214.754 72.9732 472.354 PRESSAVG: 470550 -30.9265 -91.8206 53.7102 -102.49 6.96868 -248.308 191.868 -80.573 -56.6527 GPRESSAVG: 470550 -35.5746 -79.0609 41.6708 -100.489 6.89386 -257.634 194.185 -80.9767 -45.3625 ENERGY: 470550 2666.8813 12094.5361 6319.9134 251.3674 -122382.4763 1761.8836 738.2570 0.0000 30944.6701 -67604.9675 301.3346 -67390.6627 -67381.4767 301.3230 340.6452 361.2370 456184.2324 -26.8702 -24.6811 TCL: membrane dimensions at step 219600: {16.4684520479 -15.3037157397} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14970 14982 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19822 19981 20485 20539 20644 20818 21124 23452 23800 25180 25804 25921 26512 26593 27235 27916 28159 28291 28861 28984 30702 30945 32654 34717 40900 40939 41395 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4897 4948 5113 5662 9855 9906 9939 10098 10101 10188 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16026 16068 16077 19000 19030 19060 19123 19147 19195 19357 19558 19633 19678 19744 19834 20764 21346 22462 24229 24979 25456 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 38833 39643 39985 43204 43627 45094 TCL: Reassign waters to push at step: 219600 PRESSURE: 470600 -214.068 -281.11 -268.491 71.827 378.756 175.863 144.928 210.049 -175.428 GPRESSURE: 470600 -185.696 -287.732 -304.177 -28.0482 391.744 167.709 318.202 146.514 -88.557 PRESSAVG: 470600 -16.3599 -216.389 -271.289 52.3197 -58.5655 -120.244 34.6198 95.1307 -65.9384 GPRESSAVG: 470600 -8.0932 -227.987 -266.565 42.4529 -59.3492 -104.463 32.6073 103.195 -70.3804 ENERGY: 470600 2809.4957 12033.2572 6317.9423 258.3516 -122400.3034 1873.6963 733.8613 0.0000 30858.0457 -67515.6534 300.4910 -67295.9250 -67307.0811 300.4043 -3.5801 39.1637 456554.1958 -46.9546 -45.9409 PRESSURE: 470650 -182.659 -343.771 -302.37 -92.0504 562.264 477.191 47.5307 339.568 -156.317 GPRESSURE: 470650 -183.812 -119.963 -400.805 -140.497 626.951 515.292 -59.7584 265.524 -149.536 PRESSAVG: 470650 -37.3302 -248.688 -324.83 53.4464 71.6757 189.04 64.4273 84.5614 -0.185329 GPRESSAVG: 470650 -45.5631 -247.115 -323.539 52.9097 74.519 185.929 57.7647 80.0536 4.68955 ENERGY: 470650 2814.5670 12167.6749 6268.9956 251.7540 -122514.0758 1835.8074 753.3089 0.0000 30803.2048 -67618.7633 299.9570 -67404.5164 -67392.7653 300.4235 74.4292 97.8677 456538.1197 11.3867 11.2152 TCL: membrane dimensions at step 219700: {16.5122522248 -15.3203459508} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14910 14970 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20485 20539 20644 20818 21124 23452 23800 25180 25804 25921 26512 26593 27235 27916 28159 28291 28861 28984 30702 30945 32654 34717 36633 36642 40900 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10098 10101 10188 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15387 15396 15522 15825 16026 16068 16077 19000 19030 19060 19147 19195 19333 19357 19633 19678 19744 19834 20764 21346 22462 24979 25456 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 37558 38086 38497 38677 39643 39946 39985 43204 43627 45094 TCL: Reassign waters to push at step: 219700 PRESSURE: 470700 -95.2367 -451.777 394.434 -378.882 -21.8858 321.025 60.2135 129.08 222.664 GPRESSURE: 470700 -50.9532 -336.593 358.578 -341.137 0.242633 400.003 36.7466 16.0692 229.147 PRESSAVG: 470700 0.0678473 -245.289 -129.143 -62.5481 78.7744 444.866 -146.438 281.568 -49.6994 GPRESSAVG: 470700 -0.431775 -238.812 -130.694 -57.5918 77.9826 445.871 -158.18 283.553 -52.2385 ENERGY: 470700 2780.2272 12109.9125 6281.7048 254.6631 -122185.9261 1704.2659 730.7642 0.0000 30781.0655 -67543.3228 299.7414 -67329.4899 -67320.8744 300.4414 35.1804 59.4786 456860.6897 9.7143 8.4375 PRESSURE: 470750 -90.464 231.898 385.247 78.5609 -338.159 -39.8515 -134.615 -363.837 489.808 GPRESSURE: 470750 -13.6021 200.118 386.13 -74.4268 -355.391 -43.2468 -206.193 -300.005 508.771 PRESSAVG: 470750 38.1023 -113.378 347.494 -165.737 11.8329 85.4176 -135.457 -174.792 81.1095 GPRESSAVG: 470750 40.0408 -116.325 358.18 -170.341 10.6958 93.789 -131.566 -185.693 77.3687 ENERGY: 470750 2749.0551 12031.3611 6314.3272 250.2375 -122328.0550 1779.5308 714.8637 0.0000 30946.9551 -67541.7245 301.3568 -67324.6259 -67327.1729 300.2670 20.3953 46.5925 457057.9319 43.6816 42.7017 TCL: membrane dimensions at step 219800: {16.5132330342 -15.3792554679} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14910 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20485 20539 21124 23800 25180 25804 25864 25921 26512 26977 27235 27916 28144 28159 28291 28861 28984 30702 30945 32654 34717 36642 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15387 15396 15522 15825 16068 16077 19000 19030 19060 19123 19147 19195 19333 19357 19633 19678 19744 19834 20764 21346 22462 23392 24979 25393 25456 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 38677 39073 39643 43627 45094 TCL: Reassign waters to push at step: 219800 PRESSURE: 470800 -75.5241 -89.4172 90.4764 -231.228 629.371 49.9198 -96.3779 -285.487 -149.568 GPRESSURE: 470800 9.70472 -52.8544 54.1728 -0.0148496 623.707 1.44486 -40.0528 -55.63 -126.46 PRESSAVG: 470800 41.5234 -54.7883 187.811 -237.133 -5.54394 221.084 -161.685 -125.038 -29.6337 GPRESSAVG: 470800 35.483 -57.8734 172.263 -232.028 0.353776 209.907 -156.063 -114.112 -25.5643 ENERGY: 470800 2807.2960 12178.9484 6367.1611 249.4382 -122269.8672 1640.8321 730.7754 0.0000 30706.9771 -67588.4390 299.0199 -67370.8675 -67376.4540 300.0204 134.7596 168.9838 456188.2250 2.1152 3.4242 PRESSURE: 470850 -234.211 25.3906 -256.38 163.383 -364.497 -149.987 22.4676 -300.912 127.314 GPRESSURE: 470850 -80.7992 110.078 -157.959 170.896 -442.339 -202.058 -10.5983 -377.959 111.205 PRESSAVG: 470850 -101.783 78.0283 -34.4996 76.9914 -101.047 195.715 -13.5514 -68.5884 15.9311 GPRESSAVG: 470850 -103.905 86.9425 -21.5757 64.7353 -98.375 201.861 -27.7728 -78.0826 12.2474 ENERGY: 470850 2790.1554 12072.5288 6352.2795 252.1302 -122185.2405 1637.3038 736.5959 0.0000 30599.7611 -67744.4857 297.9759 -67525.0284 -67535.4873 299.6196 -157.1314 -137.3113 456999.6138 -62.2996 -63.3441 TCL: membrane dimensions at step 219900: {16.5353326719 -15.3934703137} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14910 14970 14982 15162 15195 15264 15345 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20485 20539 20644 20818 21124 23452 23800 25180 25804 25864 25921 26512 27235 27916 28144 28159 28291 28861 28984 30702 30945 32654 34717 36633 36642 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10098 10101 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15387 15396 15522 15825 16026 16068 16077 19000 19030 19060 19147 19333 19357 19633 19678 19744 19834 20764 21346 22462 23392 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 37252 37558 38086 38497 39073 39643 39985 43204 43627 45094 46924 TCL: Reassign waters to push at step: 219900 PRESSURE: 470900 -493.963 -27.5338 -437.967 226.789 -565.481 157.404 54.4839 277.31 -140.719 GPRESSURE: 470900 -545.063 -66.4309 -357.661 146.751 -516.631 61.3894 183.476 201.716 -50.3453 PRESSAVG: 470900 73.5764 -56.2954 -461.675 230.996 -113.493 32.3664 -34.2713 40.6372 62.5325 GPRESSAVG: 470900 74.4576 -57.5032 -470.885 231.848 -111.244 29.1725 -26.0121 32.9397 59.0557 ENERGY: 470900 2856.4276 12202.0565 6382.2080 251.3000 -122391.9789 1714.6114 723.7907 0.0000 30578.6988 -67682.8860 297.7708 -67465.8920 -67469.1076 299.5420 -400.0542 -370.6801 456121.2328 7.5386 7.4231 PRESSURE: 470950 199.223 -324.362 -464.998 11.0169 232.962 -7.0007 -192.94 321.354 357.854 GPRESSURE: 470950 211.756 -186.544 -395.244 5.04632 214.042 94.5481 -135.186 331.151 449.104 PRESSAVG: 470950 -88.422 -215.535 -320.684 85.4864 144.639 -87.6585 54.2752 118.472 -55.4691 GPRESSAVG: 470950 -82.7845 -226.565 -315.099 81.3416 140.08 -80.5007 59.8902 127.972 -53.108 ENERGY: 470950 2781.7211 12100.2533 6292.4215 261.3477 -122233.7567 1601.2948 727.5649 0.0000 30884.0205 -67585.1329 300.7440 -67369.6263 -67368.6822 300.0511 263.3464 291.6338 456068.3573 0.2494 1.3960 TCL: membrane dimensions at step 220000: {16.5653163369 -15.444036402} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20485 20539 20644 20818 21124 23452 23800 25180 25804 25864 25921 26512 27235 27916 28144 28159 28291 28861 28984 30702 30945 34717 36642 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10098 10101 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15387 15396 15522 15825 16068 16077 19000 19030 19060 19147 19195 19333 19357 19558 19633 19678 19744 19834 20764 21346 22462 23392 24979 25456 27346 27514 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 39643 43627 45094 46924 TCL: Reassign waters to push at step: 220000 PRESSURE: 471000 -431.372 -232.901 182.882 -41.5662 46.9274 489.25 163.485 426.395 6.99335 GPRESSURE: 471000 -470.352 -240.139 319.058 26.2202 52.457 418.599 48.3893 371.159 84.6818 PRESSAVG: 471000 9.28376 -14.8054 -90.0595 256.329 -13.4415 89.3189 62.5805 242.65 58.5976 GPRESSAVG: 471000 5.62395 -11.3014 -87.8724 266.268 -10.605 83.1432 45.5281 247.033 65.797 TIMING: 471000 CPU: 6186.34, 0.0280098/step Wall: 6186.34, 0.0280098/step, 0.241195 hours remaining, 87936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 471000 2762.9799 12069.2189 6355.3467 258.5700 -122358.8388 1611.5470 740.0379 0.0000 30872.0214 -67689.1169 300.6271 -67468.7775 -67483.4393 298.8525 -125.8171 -111.0713 456521.9044 18.1466 20.2720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 471000 WRITING COORDINATES TO DCD FILE AT STEP 471000 WRITING COORDINATES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 471050 -103.597 25.4087 -65.7671 -97.6351 160.649 491.23 -216.385 263.274 525.592 GPRESSURE: 471050 -144.451 150.524 -114.683 -185.75 317.486 621.222 -119.537 205.365 457.786 PRESSAVG: 471050 -78.7513 64.5355 -1.07625 87.8782 54.0113 280.118 -64.815 59.8301 5.4517 GPRESSAVG: 471050 -79.8984 63.4064 -8.10858 89.8966 55.6424 289.976 -55.3194 44.043 1.0076 ENERGY: 471050 2758.7782 12243.5553 6337.8659 248.2375 -122585.1866 1894.4093 716.8828 0.0000 30723.1780 -67662.2796 299.1777 -67445.6893 -67446.2838 299.8271 194.2148 210.2736 456358.5695 -6.4294 -7.7495 TCL: membrane dimensions at step 220100: {16.567978809 -15.4538169177} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20485 20539 21124 23452 23800 25180 25804 25864 25921 26512 26977 27235 27916 28144 28159 28291 28861 28984 30702 30945 34717 36642 40810 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10101 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19195 19333 19357 19387 19411 19558 19633 19678 19744 19834 20764 21346 22462 23392 24979 25456 27346 27514 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38677 39643 39946 39985 43204 43627 45094 TCL: Reassign waters to push at step: 220100 PRESSURE: 471100 86.4532 209.019 -227.547 -78.6073 36.0888 -95.8853 -156.574 -196.219 129.765 GPRESSURE: 471100 177.126 298.051 -186.237 -127.429 48.2972 77.1556 -150.308 -147.172 135.662 PRESSAVG: 471100 -74.8783 113.707 27.1069 -144.666 101.814 115.471 -55.98 -93.9396 4.27282 GPRESSAVG: 471100 -73.4085 117.675 20.6229 -143.513 96.1607 105.752 -62.555 -80.6183 9.29568 ENERGY: 471100 2795.0835 12108.3367 6341.1605 256.1719 -122356.2349 1721.7144 724.9500 0.0000 30837.7193 -67571.0987 300.2931 -67354.8935 -67352.6719 299.9591 84.1023 120.3616 456057.6714 10.4028 10.6826 PRESSURE: 471150 89.1129 240.889 -339.137 156.093 27.6127 -138.193 -13.0377 -4.99961 -747.462 GPRESSURE: 471150 48.2358 202.233 -447.537 68.0393 55.7508 -58.8663 75.0989 -59.9702 -659.292 PRESSAVG: 471150 53.3856 48.7857 -292.224 -114.796 -58.2204 -279.797 -81.2506 -215.871 -11.5273 GPRESSAVG: 471150 54.3025 48.9274 -281.979 -129.79 -48.7155 -270.883 -79.3453 -207.952 -17.9468 ENERGY: 471150 2776.4731 12143.1476 6314.6775 251.4372 -122320.0630 1708.6981 740.8684 0.0000 30846.9179 -67537.8433 300.3827 -67321.3227 -67316.8554 300.9195 -210.2454 -185.1017 456646.7957 -5.4541 -4.1199 TCL: membrane dimensions at step 220200: {16.5797195635 -15.4412932465} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5713 5737 5740 5827 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20485 20539 21124 23452 23800 25180 25804 25864 25921 26512 27235 27916 28159 28291 28861 28984 30702 30945 34717 36642 40810 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10098 10101 10350 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15387 15396 15522 15825 16026 16068 16077 19000 19030 19060 19123 19147 19195 19333 19357 19633 19678 19744 19834 20764 21346 22462 23392 24979 25456 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 38677 39643 39946 39985 43204 43627 45094 46924 TCL: Reassign waters to push at step: 220200 PRESSURE: 471200 -744.13 -49.3334 -104.561 66.2951 -482.273 -14.1764 72.7296 -175.224 -261.307 GPRESSURE: 471200 -750.237 10.9244 -154.173 80.0604 -463.474 -148.377 -21.519 -254.837 -236.015 PRESSAVG: 471200 56.0367 -17.6482 -255.702 34.7819 53.7683 -113.924 30.3903 -121.255 30.3417 GPRESSAVG: 471200 61.6168 -15.3094 -263.145 35.1921 42.2152 -120.577 26.9046 -131.263 37.3364 ENERGY: 471200 2856.8438 11936.9946 6289.0350 254.2464 -122112.5465 1485.4543 722.7666 0.0000 31040.6125 -67526.5932 302.2688 -67313.8803 -67295.8473 300.7298 -495.9032 -483.2419 456361.0088 46.7156 47.0561 PRESSURE: 471250 33.8345 -204.724 376.562 -73.8432 -765.938 319.338 130.524 -126.995 197.194 GPRESSURE: 471250 -19.8654 -96.5515 433.047 -31.7748 -711.864 252.195 33.0273 -34.2541 236.322 PRESSAVG: 471250 35.5814 -139.236 11.782 -15.3763 -10.2642 158.923 -39.0416 -189.768 -86.3122 GPRESSAVG: 471250 31.5024 -135.205 13.6428 -15.685 -5.65921 167.976 -29.4833 -198.241 -85.9083 ENERGY: 471250 2781.8163 12185.4855 6335.4594 249.7354 -122178.4070 1612.6997 733.2411 0.0000 30886.8918 -67393.0778 300.7719 -67176.2095 -67178.7235 301.3211 -178.3032 -165.1358 455758.9624 -20.3317 -20.0217 TCL: membrane dimensions at step 220300: {16.5422103586 -15.3802202605} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5713 5737 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20485 20539 21124 23452 23800 25804 25864 25921 26512 27916 28144 28159 28861 28984 30702 30945 34717 36642 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10098 10101 10350 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15387 15396 15522 15825 16026 16068 16077 19000 19030 19060 19123 19147 19195 19333 19357 19558 19633 19678 19744 19834 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39946 39985 43204 43627 45094 46924 TCL: Reassign waters to push at step: 220300 PRESSURE: 471300 -21.5411 166.824 442.725 -43.8849 139.404 252.319 66.7817 150.036 197.595 GPRESSURE: 471300 -20.7575 101.326 429.372 -43.1661 202.18 251.18 71.1677 194.863 175.133 PRESSAVG: 471300 -39.7602 92.8832 405.231 44.228 -3.26017 278.149 22.1811 -40.0099 28.0659 GPRESSAVG: 471300 -40.6239 95.0179 409.762 48.2963 6.89146 263.715 11.0906 -22.6773 17.048 ENERGY: 471300 2798.3262 12021.4215 6324.9801 258.4497 -122257.2108 1837.8439 737.3286 0.0000 30886.5123 -67392.3485 300.7682 -67177.9628 -67170.7429 301.2146 105.1527 118.8515 456120.2592 -4.9848 -5.5615 PRESSURE: 471350 -578.513 20.7098 331.675 12.588 140.199 544.988 248.984 554.455 419.035 GPRESSURE: 471350 -418.534 1.11711 265.41 -83.5994 85.5582 468.912 85.2773 502.869 443.449 PRESSAVG: 471350 11.5463 108.034 324.077 -4.2859 -20.7923 3.37151 72.202 -38.3591 -8.57381 GPRESSAVG: 471350 15.9246 104.106 305.735 -3.85413 -37.7793 11.2418 76.0411 -47.3974 -0.200993 ENERGY: 471350 2816.4765 11999.2597 6301.5230 231.5797 -122354.2470 1905.8002 731.4486 0.0000 30981.1439 -67387.0154 301.6897 -67172.6297 -67163.0677 300.7609 -6.4261 36.8243 456677.8313 -5.9399 -7.3519 LDB: TIME 6206.55 LOAD: AVG 2.61241 MAX 2.72569 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693918 LDB: TIME 6206.55 LOAD: AVG 2.61241 MAX 2.66247 PROXIES: TOTAL 457 MAXPE 9 MAXPATCH 9 Refine 0.693918 TCL: membrane dimensions at step 220400: {16.5486722602 -15.3436662557} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 9852 9858 9882 9918 9927 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19711 19981 20485 20539 21124 23800 25180 25804 25864 25921 26512 27235 27916 28159 28291 28861 28984 30702 30945 34717 36642 40735 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10098 10101 10350 10455 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15315 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19195 19333 19357 19558 19633 19678 19744 19834 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37252 37558 37852 38086 38497 38677 39643 39946 39985 43627 43858 45094 46924 TCL: Reassign waters to push at step: 220400 PRESSURE: 471400 141.994 -20.5246 -42.8766 97.8371 34.7161 -151.205 237.311 -110.364 162.032 GPRESSURE: 471400 190.609 -116.815 -151.615 216.818 74.6595 -97.3566 214.572 -27.1737 129.477 PRESSAVG: 471400 53.1016 -44.7673 11.0881 38.028 49.3479 182.922 144.884 223.665 -40.293 GPRESSAVG: 471400 49.8907 -40.6999 26.2858 40.8123 53.1451 168.688 137.459 229.401 -48.305 ENERGY: 471400 2817.0740 12093.1512 6330.8448 258.1870 -122085.5952 1687.8082 741.9830 0.0000 30844.0531 -67312.4938 300.3548 -67096.9677 -67097.5020 301.1696 112.9142 131.5819 457277.9814 20.7188 18.2436 PRESSURE: 471450 218.787 -125.865 -200.09 -14.2107 498.158 157.034 114.643 63.0335 -470.7 GPRESSURE: 471450 198.228 -211.971 -250.484 -94.527 462.146 158.933 -64.3833 -35.9984 -327.434 PRESSAVG: 471450 -25.2212 -75.8825 -290.08 48.4021 67.5826 13.1154 49.5971 18.3608 -46.8997 GPRESSAVG: 471450 -36.0533 -79.4493 -295.439 50.1311 68.1495 13.3613 53.7083 21.8088 -35.5208 ENERGY: 471450 2765.9056 12189.2301 6335.4731 243.9708 -122276.9200 1831.2513 731.3276 0.0000 30853.0231 -67326.7383 300.4421 -67109.3115 -67113.5065 302.3680 82.0817 110.9800 457307.6855 -1.5127 -1.1415 TCL: membrane dimensions at step 220500: {16.53306529 -15.3388744589} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19711 19981 20485 20539 20644 21124 23800 25180 25804 25864 26512 26593 27235 27916 28159 28291 28861 28984 30702 30945 34717 40735 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 5113 5662 9855 9906 9939 10098 10101 10350 10455 10461 10545 10590 10596 10680 10698 10821 14949 15066 15249 15288 15315 15387 15396 15522 15825 16026 16068 16077 19000 19030 19060 19123 19147 19195 19333 19411 19558 19633 19678 19744 19834 20764 21346 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39946 39985 43627 43858 45094 46924 TCL: Reassign waters to push at step: 220500 PRESSURE: 471500 19.3114 -204.2 178.751 -105.01 -161.137 -203.388 134.841 -78.7104 268.628 GPRESSURE: 471500 94.1225 -140.683 125.326 45.6518 -236.528 -122.36 -116.326 6.46105 253.258 PRESSAVG: 471500 -56.1498 -101.19 -166.66 -11.9816 -73.7017 45.3344 -42.7857 -7.18977 59.7428 GPRESSAVG: 471500 -46.6333 -88.1301 -173.69 -29.5494 -76.1024 46.2979 -45.5468 -8.53376 58.5426 TIMING: 471500 CPU: 6200.45, 0.0282155/step Wall: 6200.45, 0.0282155/step, 0.239048 hours remaining, 87899 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 471500 2819.9664 12138.4235 6338.4341 243.1306 -122005.3629 1671.3522 743.8863 0.0000 30881.8672 -67168.3025 300.7230 -66949.3550 -66958.0836 301.9134 42.2673 36.9508 458041.5762 -23.3696 -21.3977 PRESSURE: 471550 16.0091 -178.689 -19.6706 -385.32 -220.223 -228.987 -275.321 -53.6506 -72.8324 GPRESSURE: 471550 105.158 -54.432 50.2801 -409.625 -198.492 -133.65 -136.471 66.7767 -134.552 PRESSAVG: 471550 -4.26453 -13.2797 65.4646 -88.4093 -111.632 -263.331 -65.0131 -74.0292 70.673 GPRESSAVG: 471550 -3.08785 -21.4374 70.7176 -75.2853 -106.458 -258.34 -64.3704 -71.2058 64.4449 ENERGY: 471550 2842.2581 12187.1946 6350.2121 260.1464 -122080.4452 1786.0649 731.4680 0.0000 30792.9732 -67130.1279 299.8574 -66911.0577 -66918.2144 301.7332 -92.3488 -75.9622 457868.6401 -15.0747 -15.0337 TCL: membrane dimensions at step 220600: {16.4974470413 -15.2830054383} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 9852 9858 9882 9888 9918 9927 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20485 20539 20644 21124 23800 25804 25864 26512 26593 27235 28159 28291 28861 28984 30702 30867 30945 32654 34717 36642 40735 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10098 10101 10350 10461 10545 10596 10680 10698 10821 14949 15066 15249 15288 15315 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19123 19147 19333 19411 19633 19678 19744 19834 20764 21346 22462 23392 24979 25456 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39643 39985 43204 43627 45094 46897 46924 TCL: Reassign waters to push at step: 220600 PRESSURE: 471600 40.3911 -125.94 352.146 -475.424 270.938 167.63 93.6002 270.347 394.212 GPRESSURE: 471600 50.7143 -229.288 526.917 -365.036 345.533 131.959 230.506 176.236 404.832 PRESSAVG: 471600 34.9697 71.5645 178.556 -173.796 43.3183 -31.1515 -140.071 113.024 -8.84833 GPRESSAVG: 471600 29.5648 54.2873 189.625 -169.452 41.2347 -37.5441 -114.833 102.952 -1.93848 ENERGY: 471600 2752.5989 12093.5494 6335.3345 254.0246 -122238.5971 1805.1855 718.0917 0.0000 31111.2538 -67168.5587 302.9567 -66950.9851 -66948.7757 302.4222 235.1804 267.0262 456940.5496 23.1466 22.9537 PRESSURE: 471650 -269.439 -82.9814 242.481 -273.111 155.493 24.5117 106.205 -164.889 -327.059 GPRESSURE: 471650 -311.083 -219.175 198.255 -243.872 193.803 226.347 -28.7055 -133.169 -274.922 PRESSAVG: 471650 -34.8022 122.345 180.409 -182.075 -87.6512 272.947 51.3406 254.432 -18.5823 GPRESSAVG: 471650 -28.8531 127.539 170.27 -179.276 -92.4596 291.422 41.0839 260.467 -25.5005 ENERGY: 471650 2732.6574 12148.1075 6321.0790 244.1615 -122143.2346 1672.2580 754.6366 0.0000 31040.1975 -67230.1371 302.2648 -67011.7958 -67013.8734 301.7483 -147.0014 -130.7340 456725.3449 -47.0119 -48.9377 TCL: membrane dimensions at step 220700: {16.5517721762 -15.2381534176} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5713 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19822 19981 20485 20539 20644 21124 23800 25180 25804 25864 26512 26593 27235 28144 28159 28291 28861 28984 30702 30945 32654 34717 36642 40735 40900 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4948 5113 5662 9855 9906 9939 10098 10101 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15315 15387 15396 15471 15522 16068 16077 19030 19060 19147 19195 19333 19411 19450 19633 19678 19744 19834 20764 21346 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 43204 43627 45094 45439 46897 46924 TCL: Reassign waters to push at step: 220700 PRESSURE: 471700 113.405 -216.089 18.6206 -220.487 218.33 653.045 173.095 415.157 98.365 GPRESSURE: 471700 160.246 -312.604 136.364 -36.3851 212.422 505.798 172.784 276.888 70.6048 PRESSAVG: 471700 3.69874 35.2695 119.888 -55.2497 67.4705 156.626 151.928 -102.907 -8.7844 GPRESSAVG: 471700 -4.13724 31.6405 130.184 -62.219 64.9435 144.744 137.258 -108.006 5.44249 ENERGY: 471700 2793.9524 12176.1472 6312.2637 274.3161 -122131.2830 1835.9537 715.5974 0.0000 30891.8115 -67131.2410 300.8198 -66910.6977 -66919.7936 302.2540 143.3666 147.7576 457237.4867 20.7950 22.0829 PRESSURE: 471750 496.091 -40.8275 8.14987 257.641 142.873 69.1128 145.313 -119.055 -199.75 GPRESSURE: 471750 447.595 1.12404 -0.836948 289.628 165.42 67.594 3.41867 -171.329 -136.29 PRESSAVG: 471750 5.69603 -145.859 -23.3305 -2.8876 49.8515 321.172 180.459 84.3653 -11.639 GPRESSAVG: 471750 12.3588 -137.495 -38.5074 -1.31105 40.4623 318.199 192.568 80.7136 -7.67491 ENERGY: 471750 2823.1837 12040.5283 6340.5704 244.7303 -122127.5083 1918.3027 725.2889 0.0000 30995.8032 -67039.1008 301.8325 -66822.8703 -66816.5078 301.1244 146.4047 158.9084 457165.5626 14.6362 15.0487 TCL: membrane dimensions at step 220800: {16.5849444286 -15.2495656875} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5056 5215 5218 5284 5416 5482 5533 5737 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10275 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20485 20539 20818 21124 23800 25180 25804 25864 26512 26593 27235 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36633 36642 40810 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5662 9855 9906 9939 10098 10101 10350 10461 10545 10590 10596 10680 10698 10821 14949 15066 15249 15288 15387 15396 15471 15522 16068 16077 19030 19060 19123 19147 19195 19333 19633 19678 19744 19834 19861 20764 21346 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 43204 43858 45094 46897 46924 TCL: Reassign waters to push at step: 220800 PRESSURE: 471800 -199.964 -86.3084 218.07 178.759 -121.583 -213.905 8.1451 26.8564 874.194 GPRESSURE: 471800 -124.162 -121.093 230.345 95.8456 -62.7798 -334.856 87.6887 85.4167 785.785 PRESSAVG: 471800 89.6099 -229.919 244.255 106.309 -46.2664 -74.1679 200.439 -116.37 16.5682 GPRESSAVG: 471800 80.3169 -228.289 253.844 106.326 -35.1189 -71.5716 210.934 -106.979 10.8681 ENERGY: 471800 2779.0558 12226.9259 6318.0495 216.5286 -121928.7228 1761.2763 711.7356 0.0000 30905.2072 -67009.9439 300.9503 -66792.1114 -66790.3740 302.1658 184.2156 199.6143 457138.1416 19.9706 18.6887 PRESSURE: 471850 0.254621 -295.706 -85.5235 -384.237 -149.903 -366.631 -471.483 249.774 264.894 GPRESSURE: 471850 141.137 -144.372 -124.315 -399.821 -99.4124 -432.292 -364.034 327.557 155.81 PRESSAVG: 471850 -6.13436 -38.4135 132.285 51.7554 17.7028 -306.256 -179.718 202.393 -0.796489 GPRESSAVG: 471850 5.94806 -47.1495 137.495 49.2741 12.6886 -297.007 -179.706 193.721 -7.8106 ENERGY: 471850 2793.9389 12142.7810 6323.2761 270.6345 -122473.6799 2084.0547 731.8199 0.0000 31062.4457 -67064.7292 302.4814 -66846.4150 -66844.6143 302.5644 38.4150 65.8448 456927.8254 3.5907 3.6087 TCL: membrane dimensions at step 220900: {16.6344418025 -15.3259039075} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19822 19981 20485 20539 20818 21124 23800 25180 25804 25864 26512 26593 27235 28159 28291 28861 28984 30702 30945 32654 32819 34717 36642 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4897 4948 5113 5200 5662 9855 9906 9939 10098 10101 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15315 15387 15396 15471 15522 16026 16068 16077 19030 19060 19123 19147 19195 19411 19633 19678 19744 19834 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39985 40264 43204 43627 43858 45094 45253 46897 TCL: Reassign waters to push at step: 220900 PRESSURE: 471900 -49.6522 109.028 -36.0451 -234.606 398.331 -72.4214 -91.0593 159.652 309.207 GPRESSURE: 471900 -10.9663 243.367 -164.208 -148.555 353.092 -102.925 0.71538 267.279 336.356 PRESSAVG: 471900 -3.48929 151.789 140.928 -155.076 -5.60323 -395.188 -156.747 55.3726 -66.7209 GPRESSAVG: 471900 -6.75798 156.681 129.66 -155.851 -2.82654 -398.602 -154.564 55.5102 -62.348 ENERGY: 471900 2747.2368 12256.8794 6296.3750 237.8880 -122200.1444 1863.2537 748.5035 0.0000 30766.2727 -67283.7351 299.5974 -67066.8439 -67061.1199 302.0855 219.2953 226.1606 456885.5541 -25.2711 -23.9775 PRESSURE: 471950 -167.073 -67.5379 -446.598 89.5631 48.0535 -105.781 -40.2651 7.27731 187.758 GPRESSURE: 471950 -75.4614 -78.775 -400.557 -66.1487 39.3391 -189.535 -121.043 74.0511 188.912 PRESSAVG: 471950 47.1904 13.9801 -220.849 -79.0774 -19.3936 110.16 32.0537 243.551 31.4462 GPRESSAVG: 471950 40.2476 4.76702 -227.767 -73.8234 -7.74481 101.906 32.6618 242.102 25.1076 ENERGY: 471950 2680.1386 12098.9022 6316.2634 242.5267 -122236.0833 1818.4976 721.3222 0.0000 31111.6796 -67246.7530 302.9609 -67031.6377 -67025.6298 301.1596 22.9128 50.9300 457025.7615 19.7477 19.2035 TCL: membrane dimensions at step 221000: {16.6416786671 -15.3532530786} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19822 19981 20209 20485 20539 20644 21124 23800 25180 25804 25864 26512 26593 27235 27916 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10101 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15315 15387 15396 15471 15522 16068 16077 19030 19060 19123 19147 19411 19633 19678 19744 19813 19834 20764 21346 22462 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 40264 43204 43858 45094 45253 46897 46924 TCL: Reassign waters to push at step: 221000 PRESSURE: 472000 384.27 -169.697 -108.826 24.1706 -96.6524 317.044 329.544 438.655 589.526 GPRESSURE: 472000 387.103 -240.493 -130.015 120.741 -69.4181 465.474 157.865 245.741 612.464 PRESSAVG: 472000 -32.1081 -51.882 -156.858 195.33 27.9668 138.744 278.424 229.252 43.2828 GPRESSAVG: 472000 -25.454 -57.7443 -159.992 181.999 21.4509 155.75 285.93 236.813 39.65 TIMING: 472000 CPU: 6214.45, 0.0280049/step Wall: 6214.45, 0.0280049/step, 0.233374 hours remaining, 88113 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 472000 2764.5272 12115.6659 6308.4205 241.6725 -122270.5589 1771.5676 759.1826 0.0000 31081.6573 -67227.8653 302.6685 -67014.4878 -67000.9230 301.7958 292.3815 310.0494 456527.2202 13.0472 11.8823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 472000 WRITING COORDINATES TO DCD FILE AT STEP 472000 WRITING COORDINATES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 472050 881.099 -22.731 -301.458 95.9227 -255.692 255.532 -253.122 509.245 -61.1067 GPRESSURE: 472050 896.458 -63.8504 -316.107 80.2957 -209.883 205.413 -301.892 615.223 -45.2705 PRESSAVG: 472050 27.0205 -30.1276 -158.068 132.356 22.8595 156.11 77.6065 331.73 22.3638 GPRESSAVG: 472050 19.3515 -25.1196 -149.752 135.294 28.5888 146.701 53.9538 334.969 26.7394 ENERGY: 472050 2782.8194 12067.7173 6391.0076 247.2965 -122181.3728 1793.4593 719.3460 0.0000 30823.6881 -67356.0385 300.1565 -67137.2882 -67143.7744 300.8514 188.1000 213.7684 456966.8913 24.0813 24.8932 TCL: membrane dimensions at step 221100: {16.6504551711 -15.3368845243} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5737 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23800 25180 25804 25864 26512 26593 27235 27916 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10350 10461 10545 10590 10596 10680 10698 10821 14949 15066 15249 15288 15357 15387 15396 15471 15522 16026 16068 16077 19030 19060 19123 19147 19333 19411 19558 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39643 43858 45094 45439 46897 TCL: Reassign waters to push at step: 221100 PRESSURE: 472100 45.6752 102.477 125.381 -63.1319 186.37 -135.013 -176.01 110.071 -412.211 GPRESSURE: 472100 71.4566 68.0041 90.8227 -21.6171 210.03 -68.8068 -88.613 28.7796 -336.897 PRESSAVG: 472100 20.5333 53.4901 -41.9211 47.6064 -106.253 -57.0589 -230.324 150.297 94.1334 GPRESSAVG: 472100 13.4086 49.7486 -50.6183 45.8074 -99.3675 -47.9858 -211.896 142.978 97.2461 ENERGY: 472100 2738.7417 12083.5110 6346.8539 243.3071 -121908.5840 1492.9733 728.6569 0.0000 30873.4201 -67401.1201 300.6407 -67188.0811 -67172.4290 300.2714 -60.0550 -18.4701 456943.1077 2.8047 3.7624 PRESSURE: 472150 -330.944 38.3006 147.223 -145.184 548.057 -381.122 -265.086 -125.379 106.129 GPRESSURE: 472150 -335.964 132.207 56.3631 -70.799 588.929 -368.241 -176.114 -108.599 170.828 PRESSAVG: 472150 -18.8932 208.595 118.442 26.1357 74.9552 -268.5 -259.282 -55.8652 43.5312 GPRESSAVG: 472150 -15.7675 213.712 115.011 24.9439 66.8549 -272.59 -243.635 -51.0908 43.9368 ENERGY: 472150 2710.0221 12068.3413 6287.1782 243.6278 -122197.5437 1676.0877 750.8939 0.0000 30927.8887 -67533.5039 301.1712 -67319.2317 -67309.9753 300.4726 107.7477 141.2640 456201.4806 33.1977 31.6747 TCL: membrane dimensions at step 221200: {16.6592422117 -15.3302943569} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19981 20209 20485 20539 21124 23800 25180 25804 25864 26512 26593 27235 27916 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36642 40486 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10101 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15066 15249 15288 15357 15387 15396 15522 16026 16068 16077 19030 19060 19123 19147 19195 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 23392 24979 25393 27346 27514 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39643 39694 43858 45094 45253 45439 46897 TCL: Reassign waters to push at step: 221200 PRESSURE: 472200 -198.475 -135.586 46.2556 -229.154 -207.189 232.709 210.741 198.356 429.022 GPRESSURE: 472200 -84.0255 -163.835 -50.2248 -239.252 -175.756 291.368 425.559 219.958 408.597 PRESSAVG: 472200 -116.775 108.47 62.53 -40.894 -20.0197 -61.3294 -31.0223 59.069 66.9148 GPRESSAVG: 472200 -110.82 119.072 62.767 -36.5016 -19.4869 -58.3389 -46.6844 59.8153 65.4727 ENERGY: 472200 2798.9172 12077.0232 6293.4865 260.7167 -122238.1271 1734.4018 722.3364 0.0000 30778.0037 -67573.2416 299.7116 -67353.8806 -67363.6100 299.9191 7.7860 49.6052 456488.2490 -23.2934 -21.6112 PRESSURE: 472250 -201.04 -236.995 281.664 -94.658 22.8158 155.824 438.711 98.0315 252.576 GPRESSURE: 472250 -154.833 -316.455 414.977 -205.705 90.5303 277.845 399.318 -31.7448 213.836 PRESSAVG: 472250 -14.6974 47.769 161.003 117.101 -48.6303 175.909 366.562 72.7962 63.5823 GPRESSAVG: 472250 -11.6221 33.4444 160.872 109.807 -47.5359 179.711 374.546 78.0793 61.9624 ENERGY: 472250 2789.6578 11945.1683 6345.4401 256.5457 -122520.4727 1893.1451 716.7121 0.0000 30837.4694 -67736.3341 300.2907 -67519.8116 -67520.6446 300.7263 24.7839 49.8445 456064.8767 0.0849 0.9348 TCL: membrane dimensions at step 221300: {16.6474228164 -15.3167451243} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9918 9927 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19981 20209 20485 20539 21124 23800 25180 25804 25864 26512 26593 27235 27916 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36633 36642 40810 40900 40939 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10350 10461 10545 10590 10596 10680 10698 10818 10821 14949 14955 15066 15249 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19123 19147 19195 19411 19633 19678 19744 19834 19861 20764 21346 22264 23392 24979 27346 27514 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 43627 43858 45094 45439 46897 TCL: Reassign waters to push at step: 221300 PRESSURE: 472300 -41.7202 -119.671 173.708 218.329 -341.688 -55.6789 102.842 -267.124 41.0781 GPRESSURE: 472300 -91.4412 -107.51 257.979 237.219 -172.917 23.2911 35.8429 -111.763 -7.71645 PRESSAVG: 472300 -46.226 -82.7942 -17.4775 157.195 2.83789 48.3878 4.00215 -40.5928 -40.0444 GPRESSAVG: 472300 -43.1535 -72.5382 -10.7965 164.56 -1.43372 45.4767 0.966743 -50.0494 -41.1326 ENERGY: 472300 2770.8585 12020.2068 6339.2199 225.6409 -122147.2234 1662.8843 737.2903 0.0000 30748.9930 -67642.1297 299.4291 -67422.1886 -67439.5960 299.4441 -114.1101 -90.6917 456798.6830 -27.8108 -28.5733 PRESSURE: 472350 -500.583 -9.97363 -344.53 101.015 -149.633 373.346 -284.157 194.356 29.1208 GPRESSURE: 472350 -497.153 7.94617 -397.82 145.599 -187.662 372.568 -138.471 119.709 136.755 PRESSAVG: 472350 -26.0419 -169.129 -34.739 145.399 59.6934 323.634 -25.5859 57.7335 54.9765 GPRESSAVG: 472350 -36.4589 -169.268 -39.6942 155.03 60.8911 321.619 -26.4558 63.6714 57.1092 ENERGY: 472350 2753.4886 12009.1562 6339.7159 241.1850 -122648.0651 2027.2274 749.3430 0.0000 30876.6854 -67651.2636 300.6725 -67434.0773 -67439.0982 299.9092 -207.0317 -182.6871 457300.2226 29.5426 27.1805 TCL: membrane dimensions at step 221400: {16.6651179456 -15.3166791764} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15870 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19390 19711 19981 20209 20485 20539 20644 21124 21874 23800 25180 25804 25864 26512 27235 27916 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36642 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10101 10350 10461 10545 10590 10596 10617 10680 10698 10818 10821 14949 14955 15249 15288 15357 15387 15396 15471 15522 16068 16077 19030 19060 19123 19147 19195 19276 19633 19678 19744 19834 19861 20764 21346 22264 22462 24979 26110 27346 27514 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 37852 38086 38497 38677 39643 39946 39985 43627 43858 45094 46897 TCL: Reassign waters to push at step: 221400 PRESSURE: 472400 324.562 106.662 42.322 -99.6051 94.7884 -347.157 177.938 -249.053 538.794 GPRESSURE: 472400 395.067 197.629 1.2795 -139.21 111.204 -171.458 151.038 -250.36 514.029 PRESSAVG: 472400 -14.2406 -4.36118 -101.265 -53.2187 -57.3865 -107.348 0.167195 -128.22 2.31615 GPRESSAVG: 472400 -2.85299 -7.67329 -104.558 -59.1188 -58.4013 -110.179 -7.1642 -132.434 -3.75441 ENERGY: 472400 2738.7358 12062.4944 6289.8452 248.1242 -122231.1828 1790.8546 731.6398 0.0000 30847.3564 -67522.1323 300.3869 -67308.9431 -67301.4350 299.6451 319.3817 340.0997 457605.4548 -23.1036 -21.6696 PRESSURE: 472450 -456.22 -1.79035 33.4344 -52.1108 0.104255 431.808 225.194 473.134 -777.33 GPRESSURE: 472450 -418.64 55.2353 10.5036 -267.98 19.612 420.225 441.272 379.919 -756.998 PRESSAVG: 472450 -15.8472 66.5429 -116.596 -76.1254 29.1259 -114.245 83.817 -11.2299 -70.1687 GPRESSAVG: 472450 -16.0382 73.8526 -114.3 -76.8168 25.733 -119.064 87.9301 -2.1265 -70.7865 ENERGY: 472450 2827.3004 12075.0476 6332.4264 249.9459 -122213.7677 1663.4037 720.2430 0.0000 30823.4724 -67521.9283 300.1544 -67309.6783 -67298.7175 299.1055 -411.1485 -385.3417 458612.0296 -18.9633 -20.3639 TCL: membrane dimensions at step 221500: {16.7189822132 -15.3493246205} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15870 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19711 19822 19981 20209 20485 20539 20644 20818 21124 21874 23800 25180 25804 25864 25921 26512 26593 27235 27916 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36633 36642 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10101 10350 10461 10545 10590 10596 10680 10698 10818 10821 14949 14955 15249 15288 15357 15387 15471 15522 16068 16077 19030 19060 19123 19147 19195 19357 19633 19678 19744 19834 19861 20764 21346 22264 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 36588 36657 36723 37558 37852 38086 38497 38677 39643 43627 43858 45094 45250 45439 46897 46924 TCL: Reassign waters to push at step: 221500 PRESSURE: 472500 -98.2764 452.862 -399.135 466.723 -352.449 321.035 -309.803 294.057 -468.359 GPRESSURE: 472500 -84.2195 416.641 -472.078 481.599 -242.268 272.17 -322.176 201.547 -486.583 PRESSAVG: 472500 61.0451 50.3999 0.246038 61.4534 10.4339 111.324 141.37 111.784 20.2118 GPRESSAVG: 472500 51.1616 43.4383 4.01464 70.0215 10.7567 116.637 141.627 92.1291 24.0278 TIMING: 472500 CPU: 6228.51, 0.0281158/step Wall: 6228.51, 0.0281158/step, 0.230394 hours remaining, 87857 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 472500 2789.8821 12001.7331 6309.0626 241.2028 -122030.2249 1563.0778 734.4662 0.0000 30861.8449 -67528.9556 300.5280 -67313.7949 -67311.8762 300.2494 -306.3615 -271.0235 458662.2507 30.5636 28.6487 PRESSURE: 472550 -134.837 -204.277 -58.2459 -230.716 -100.069 353.445 -150.968 -2.645 191.356 GPRESSURE: 472550 -25.7329 -271.971 -79.5177 -218.355 -90.3376 177.443 -303.306 41.5865 100.919 PRESSAVG: 472550 -87.1767 36.3944 -123.503 38.1065 -45.2186 402.016 -133.988 223.275 6.27681 GPRESSAVG: 472550 -77.7966 37.4351 -126.784 39.9171 -48.9765 394.387 -121.403 231.088 2.61783 ENERGY: 472550 2738.9068 12030.1146 6353.4484 249.5869 -122087.8389 1553.3634 740.8514 0.0000 30876.8700 -67544.6973 300.6743 -67333.1608 -67318.4633 300.0520 -14.5167 -5.0504 458283.0647 -42.0395 -41.3851 TCL: membrane dimensions at step 221600: {16.6608077687 -15.3024559788} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19711 19981 20209 20485 20539 21124 23800 25180 25804 26512 26593 27916 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36642 40486 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5323 5662 9855 9906 9939 10098 10101 10188 10350 10461 10545 10590 10617 10680 10698 10818 10821 10896 14949 14955 15249 15288 15387 15396 15471 15522 15849 16068 16077 19030 19060 19123 19147 19195 19357 19387 19411 19633 19678 19744 19834 19861 20764 21346 22264 24979 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 37558 38086 38497 39643 39694 39985 43858 45094 45439 46897 46924 TCL: Reassign waters to push at step: 221600 PRESSURE: 472600 -39.5668 63.58 181.704 91.2095 346.261 -2.20743 195.755 -330.236 237.278 GPRESSURE: 472600 -190.5 -101.622 249.741 -36.3734 430.898 -47.1141 205.208 -215.929 327.384 PRESSAVG: 472600 37.7813 21.8093 167.189 -7.69914 -54.1869 385.805 160.579 -29.1936 -7.26836 GPRESSAVG: 472600 33.7244 17.7061 165.839 -4.70214 -52.407 391.134 157.167 -20.9062 -15.8105 ENERGY: 472600 2773.0624 11951.6469 6336.5846 254.7617 -122093.9292 1785.0976 732.5312 0.0000 30759.2581 -67500.9868 299.5291 -67285.1513 -67290.1111 299.1995 181.3239 189.2609 457574.3588 -7.8914 -11.4977 PRESSURE: 472650 359.501 44.7335 -44.4227 -10.7422 224.998 -125.122 -8.40418 0.443425 -20.2386 GPRESSURE: 472650 414.265 195.833 39.9429 33.1324 165.495 -139.417 -20.3173 0.0520024 33.6892 PRESSAVG: 472650 -53.9175 230.67 137.748 204.484 -62.2324 -14.9178 192.972 -114.476 54.3874 GPRESSAVG: 472650 -54.5102 244.722 135.905 196.781 -52.441 -11.1231 198.16 -110.256 49.7283 ENERGY: 472650 2780.1596 11995.0041 6340.0149 263.5868 -122471.3205 1907.3573 747.8416 0.0000 30928.8736 -67508.4826 301.1807 -67294.3665 -67294.9307 299.6968 188.0868 204.4831 456531.0325 -20.5875 -19.0743 TCL: membrane dimensions at step 221700: {16.6119915299 -15.3015010357} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14970 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19711 19981 20209 20485 20539 20818 21124 23800 25180 25804 25921 26512 26593 27235 27916 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36642 40939 41710 42904 43003 45787 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10101 10188 10350 10461 10545 10590 10596 10680 10698 10821 10896 14949 14955 15249 15288 15387 15396 15471 15522 16068 16077 19030 19060 19123 19147 19195 19633 19678 19744 19834 19861 20764 21346 22264 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 37558 37852 38086 38497 38677 39643 39946 39985 40264 43627 43858 45094 45253 45439 46897 TCL: Reassign waters to push at step: 221700 PRESSURE: 472700 67.35 -12.6843 251.953 109.247 105.758 -380.537 220.486 122.966 -295.132 GPRESSURE: 472700 165.498 -91.0918 182.525 145.135 104.971 -375.853 198.91 53.8654 -327.36 PRESSAVG: 472700 -35.7487 183.519 8.00551 225.41 70.1201 -174.558 -6.32798 172.155 -100.635 GPRESSAVG: 472700 -32.0863 191.398 -1.23561 225.773 62.2763 -174.924 -4.23845 157.273 -100.351 ENERGY: 472700 2790.3326 11945.3172 6400.7685 237.8940 -122450.0035 1958.8642 751.5601 0.0000 30861.2032 -67504.0638 300.5218 -67289.7717 -67288.5995 300.8797 -40.6747 -18.9639 456798.4610 -22.0879 -23.3871 PRESSURE: 472750 -548.229 -364.424 381.461 -9.60184 -133.081 414.461 431.289 461.971 169.677 GPRESSURE: 472750 -538.674 -380.858 400.381 -157.74 -69.2315 473.624 490.4 470.6 185.756 PRESSAVG: 472750 -13.7698 -263.648 134.478 -32.4007 -90.5623 -20.3688 140.995 310.356 -7.79061 GPRESSAVG: 472750 -14.8988 -281.773 140.226 -28.265 -87.8405 -16.9517 143.08 312.849 -8.94571 ENERGY: 472750 2772.2578 11991.5817 6357.6015 242.0105 -122232.5863 1756.1753 736.1494 0.0000 30807.6885 -67569.1216 300.0007 -67351.5181 -67361.1567 300.7505 -170.5443 -140.7165 457020.9469 -37.3742 -37.2283 TCL: membrane dimensions at step 221800: {16.6211485812 -15.2416327033} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19711 19981 20209 20485 20539 20818 21124 23800 25180 25804 25921 26512 27235 27916 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36642 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5323 5662 9855 9906 9939 10098 10101 10188 10350 10461 10590 10596 10617 10680 10698 10821 10896 14949 15249 15288 15387 15396 15471 15522 16068 16077 19030 19060 19123 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 24979 26110 27346 27514 30876 30882 32807 34726 34732 36588 36657 36723 37558 37852 38086 38497 38677 39643 40264 43627 43858 45094 46897 TCL: Reassign waters to push at step: 221800 PRESSURE: 472800 -22.7742 -107.238 916.059 219.848 -0.455967 287.512 377.714 69.0704 -498.584 GPRESSURE: 472800 -100.28 -159.684 879.316 360.315 -16.3171 420.564 230.711 84.2814 -338.326 PRESSAVG: 472800 111.384 -356.466 557.354 -18.5541 105.151 405.952 319.638 295.054 32.612 GPRESSAVG: 472800 104.683 -348.577 563.569 -15.9414 93.2951 407.26 315.777 297.36 39.4191 ENERGY: 472800 2802.9688 12043.3891 6331.5547 282.0449 -122217.0669 1784.0708 744.9406 0.0000 30685.3376 -67542.7605 298.8092 -67324.8202 -67335.8000 300.7459 -173.9380 -151.6411 457671.5693 83.0490 79.1325 PRESSURE: 472850 19.7746 -356.64 457.038 -31.3881 62.6724 -94.8787 -80.1568 -523.752 695.061 GPRESSURE: 472850 130.832 -444.712 325.345 87.5573 65.5106 -44.3941 -62.5092 -543.735 644.548 PRESSAVG: 472850 -75.2938 -283.494 708.603 30.776 -35.9732 319.986 105.729 -102.713 35.0427 GPRESSAVG: 472850 -79.3286 -282.135 700.416 28.6649 -34.7837 311.773 97.3657 -98.5128 39.6945 ENERGY: 472850 2836.2416 12013.7257 6359.8220 249.0470 -122362.9778 1933.1899 734.4787 0.0000 30762.1204 -67474.3525 299.5569 -67256.8766 -67266.1078 299.9522 259.1693 280.2968 457570.1668 -25.4081 -24.8059 TCL: membrane dimensions at step 221900: {16.617019342 -15.2426698838} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5713 5740 5827 5905 9852 9858 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19711 19981 20209 20485 20539 20818 21124 23800 25180 25804 25921 26512 26593 27235 27916 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36642 40939 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10101 10188 10350 10461 10545 10590 10596 10680 10698 10821 10896 14949 14955 15066 15249 15288 15387 15396 15471 15522 15876 16068 16077 19030 19060 19123 19147 19387 19411 19558 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 37558 38086 38497 38677 39643 39985 40264 43627 43858 45094 45253 45439 46897 TCL: Reassign waters to push at step: 221900 PRESSURE: 472900 -13.3156 -222.047 260.605 -3.36745 -621.575 42.6027 245.533 -90.1313 299.303 GPRESSURE: 472900 -38.6837 -288.242 193.424 138.364 -526.767 182.809 243.491 -151.963 320.63 PRESSAVG: 472900 -17.3249 -109.84 198.597 230.035 -17.2285 132.231 -109.881 -152.785 -32.9638 GPRESSAVG: 472900 -10.2638 -114.866 187.148 224.039 -16.3614 137.271 -100.341 -143.038 -45.3149 ENERGY: 472900 2782.1259 12132.7557 6301.2396 263.7558 -121884.4909 1708.2852 710.7057 0.0000 30586.2188 -67399.4042 297.8440 -67182.4916 -67187.8674 300.0495 -111.8623 -81.6071 458341.5625 -22.5057 -23.9800 PRESSURE: 472950 -560.812 33.6952 -343.16 86.2243 273.501 -229.713 -31.8879 -32.5094 8.27122 GPRESSURE: 472950 -477.949 -8.25937 -270.402 81.8284 258.035 -66.7265 -90.3219 -121.69 71.3265 PRESSAVG: 472950 7.51733 176.199 -234.877 259.052 -25.2371 -122.128 -94.3587 -124.526 26.6863 GPRESSAVG: 472950 -1.93056 170.488 -225.198 260.994 -19.0773 -129.167 -102.332 -130.029 30.3002 ENERGY: 472950 2853.5435 12036.9135 6318.6911 263.7379 -122158.1762 1612.7084 727.3436 0.0000 30945.3249 -67399.9134 301.3409 -67184.6490 -67181.7563 300.9065 -93.0132 -49.5291 457802.5769 2.9889 3.0974 TCL: membrane dimensions at step 222000: {16.5896815829 -15.2236607272} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19711 19981 20209 20485 20539 21124 23800 25180 25804 25921 26512 26593 27916 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40900 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10101 10188 10350 10461 10545 10590 10617 10680 10698 10818 10821 10896 14949 15057 15249 15288 15387 15396 15471 15522 16068 16077 19030 19060 19123 19147 19195 19387 19411 19558 19633 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 37558 38086 38497 38677 39643 39985 40264 43627 43858 45094 45439 46897 TCL: Reassign waters to push at step: 222000 PRESSURE: 473000 -195.443 160.527 -100.102 36.6294 -289.209 -140.002 182.876 223.324 -519.366 GPRESSURE: 473000 -199.861 97.9216 -186.71 -51.4753 -227.044 -121.784 227.268 278.543 -516.306 PRESSAVG: 473000 -53.3243 128.39 -350.558 121.174 28.3599 -112.174 -46.7216 230.465 -66.0235 GPRESSAVG: 473000 -51.4846 137.272 -338.787 121.183 18.8582 -119.614 -45.8675 236.442 -65.2274 TIMING: 473000 CPU: 6242.59, 0.0281567/step Wall: 6242.59, 0.0281567/step, 0.226818 hours remaining, 87936 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 473000 2788.7591 12037.9499 6306.2972 275.1521 -121873.5706 1578.5572 752.4378 0.0000 30716.5273 -67417.8900 299.1129 -67198.3378 -67210.1464 300.1301 -334.6725 -314.4041 457940.0468 -30.3293 -32.6179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 473000 WRITING COORDINATES TO DCD FILE AT STEP 473000 WRITING COORDINATES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 473050 -335.272 86.709 -73.643 70.2192 611.527 14.7485 -11.9666 60.0861 662.39 GPRESSURE: 473050 -333.25 71.5963 -125.482 110.196 789.578 88.6812 -82.7805 150.9 568.609 PRESSAVG: 473050 92.4016 110.684 -209.872 28.395 -31.3588 -26.338 -50.2241 179.64 44.9511 GPRESSAVG: 473050 91.0997 100.545 -219.821 27.7773 -14.4544 -6.77574 -48.9053 166.688 27.469 ENERGY: 473050 2781.6540 11981.5392 6353.5531 249.5655 -122383.9835 1982.8962 726.1542 0.0000 30956.0465 -67352.5747 301.4453 -67139.5478 -67129.2862 300.7929 312.8816 341.6455 456798.5109 35.3313 34.7048 TCL: membrane dimensions at step 222100: {16.6354720737 -15.2493786867} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9888 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19711 19981 20209 20485 20539 21124 23800 25180 25804 25921 26512 26593 27235 27397 27916 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40900 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10101 10188 10350 10461 10545 10590 10596 10617 10680 10698 10818 10821 14949 14955 15249 15288 15387 15396 15522 16068 16077 19030 19060 19123 19147 19195 19450 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39643 39985 40264 43627 43858 45094 45439 46897 TCL: Reassign waters to push at step: 222100 PRESSURE: 473100 31.6114 4.30836 -50.7456 127.098 122.943 187.764 -18.183 -83.9336 8.07829 GPRESSURE: 473100 43.6651 -20.033 6.84406 171.346 85.3945 77.6669 9.39062 -14.5473 99.1022 PRESSAVG: 473100 -54.659 -122.401 135.097 -52.8807 32.3044 118.121 166.065 -45.6056 -40.6132 GPRESSAVG: 473100 -52.6235 -120.598 134.272 -47.4714 31.1127 109.406 162.816 -31.8927 -40.615 ENERGY: 473100 2822.0907 11985.0264 6295.6040 252.2606 -122156.5243 1791.8601 703.1040 0.0000 30900.1941 -67406.3846 300.9015 -67188.0203 -67196.1784 301.0171 54.2110 76.0539 456478.8486 -20.9893 -20.7086 PRESSURE: 473150 150.24 73.8041 110.125 136.557 -505.106 68.7991 -31.8812 -45.5102 235.191 GPRESSURE: 473150 175.204 66.4586 4.10286 202.024 -427.088 -1.42801 -6.31755 32.6948 180.574 PRESSAVG: 473150 50.3877 38.3905 8.73879 160.732 33.7079 279.304 -36.5319 56.5366 22.8676 GPRESSAVG: 473150 54.7776 30.6832 22.46 171.212 24.5456 273.855 -35.4659 59.9115 27.2425 ENERGY: 473150 2788.5507 12064.9520 6325.2935 259.6060 -122253.9832 1827.0613 741.9812 0.0000 30888.9740 -67357.5645 300.7922 -67140.2570 -67145.0470 301.3124 -39.8919 -23.7699 456122.8760 35.6544 35.5219 TCL: membrane dimensions at step 222200: {16.5741312427 -15.2519458143} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9888 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 21874 23800 25180 25804 25921 26512 26593 26704 27397 27916 28159 28291 28861 28984 30702 30867 30945 32654 32819 34717 36642 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 10098 10101 10188 10350 10461 10545 10596 10617 10680 10698 10818 10821 10896 14949 14955 15066 15249 15288 15387 15471 15522 16026 16068 16077 19030 19060 19123 19147 19195 19333 19387 19411 19633 19678 19744 19834 19861 20764 21346 22264 22462 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39643 40264 43627 43858 45094 45439 46897 TCL: Reassign waters to push at step: 222200 PRESSURE: 473200 -397.913 283.286 86.109 289.355 96.3608 85.4096 -173.863 -88.9689 633.638 GPRESSURE: 473200 -416.553 421.594 -34.5314 161.881 271.218 55.5102 -196.431 -71.5527 578.474 PRESSAVG: 473200 -17.8612 85.0385 -74.3945 80.4636 -16.8638 96.8008 -288.47 36.1303 26.2364 GPRESSAVG: 473200 -20.4534 96.5662 -95.3408 70.8291 -8.85274 99.2583 -298.908 25.2139 29.3908 ENERGY: 473200 2739.5468 12071.3271 6312.8011 249.8603 -121683.3715 1535.3530 714.2770 0.0000 30869.6650 -67190.5412 300.6042 -66974.9109 -66976.2778 301.2558 110.6952 144.3797 457540.5979 -2.8295 0.0282 PRESSURE: 473250 -211.999 115.451 77.4035 380.631 -286.556 107.432 -171.127 -116.434 93.8119 GPRESSURE: 473250 -226.626 97.0201 153.012 398.369 -375.155 121.294 -77.8202 -113.409 228.358 PRESSAVG: 473250 -130.128 81.2123 -42.3576 198.911 51.255 303.842 -318.506 46.9398 -63.8935 GPRESSAVG: 473250 -132.876 77.379 -33.4778 192.566 44.5413 306.661 -299.912 51.5545 -63.7995 ENERGY: 473250 2779.3301 12017.4428 6305.5705 274.3332 -121730.6239 1508.4267 717.7017 0.0000 30913.9340 -67213.8849 301.0353 -66993.8309 -67008.4484 301.0633 -134.9143 -124.4742 457210.3434 -47.5888 -50.7113 TCL: membrane dimensions at step 222300: {16.5553684111 -15.2308687774} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9888 9918 9942 9987 10047 10062 10332 10413 10479 10575 10719 11181 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23800 25180 25804 25921 26512 27235 27397 27916 28159 28291 28861 28984 30702 30867 30945 32819 34717 40810 40900 40939 41395 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 4996 5113 5200 5323 5662 9855 9894 9906 9939 10098 10188 10350 10461 10545 10596 10617 10680 10698 10818 10821 10896 14949 14955 15249 15288 15387 15471 15522 16026 16068 16077 19030 19060 19123 19147 19195 19333 19357 19387 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 39643 39985 43627 43858 45094 45250 45439 46897 TCL: Reassign waters to push at step: 222300 PRESSURE: 473300 240.802 -607.781 -409.241 -111.418 43.037 -38.8479 -165.44 -108.917 568.835 GPRESSURE: 473300 220.387 -613.04 -303.659 -206.374 117.946 1.35878 -300.271 -125.334 604.327 PRESSAVG: 473300 89.2193 -321.14 -57.8883 82.6897 -40.5891 177.168 -62.5635 -19.7799 38.5095 GPRESSAVG: 473300 92.1762 -327.593 -53.4199 84.3306 -38.4883 178.169 -64.8756 -23.1734 32.3411 ENERGY: 473300 2739.3842 12057.6328 6285.4083 261.2305 -121820.5445 1441.9216 724.7806 0.0000 31133.0910 -67177.0956 303.1694 -66962.9607 -66957.6569 301.2776 284.2246 314.2200 457009.6252 29.0465 28.6763 PRESSURE: 473350 -24.6589 161.412 -29.8834 349.659 162.893 -659.844 38.7302 -408.228 58.8424 GPRESSURE: 473350 55.1967 187.602 -47.6786 398.715 253.425 -643.445 16.1989 -483.404 -52.1593 PRESSAVG: 473350 53.7785 -242.279 -270.02 150.163 -2.75595 -65.3227 2.09171 2.19075 36.6581 GPRESSAVG: 473350 48.6138 -233.937 -272.858 142.085 1.71189 -63.2404 -5.93736 -7.06986 37.6728 ENERGY: 473350 2720.6612 12099.3018 6273.3852 252.5235 -122131.6646 1885.6557 723.2455 0.0000 30782.7096 -67394.1822 299.7574 -67173.6305 -67191.1933 300.7239 65.6921 85.4875 457463.9237 29.2269 29.3328 TCL: membrane dimensions at step 222400: {16.5704109797 -15.2541933277} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5740 5827 5905 9852 9858 9888 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23800 25180 25804 25921 26512 26593 27235 27916 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40939 41710 42904 42922 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4771 4777 4855 4948 5113 5200 5323 5662 9855 9906 9939 10098 10350 10461 10545 10590 10596 10617 10680 10698 10818 10821 10896 14955 15057 15249 15288 15387 15396 15471 15522 16026 16068 16077 19030 19060 19123 19147 19195 19387 19411 19558 19633 19678 19744 19813 19819 19834 19861 20764 21346 22264 22462 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 39643 39985 43627 43858 45094 45250 45439 46897 TCL: Reassign waters to push at step: 222400 PRESSURE: 473400 -199.01 24.6053 576.062 -84.3538 583.567 -260.204 138.832 -61.3937 -304.251 GPRESSURE: 473400 -95.1928 134.748 671.913 -94.6678 437.648 -288.406 137.888 -106.812 -228.108 PRESSAVG: 473400 9.27068 196.052 280.024 180.824 9.29164 -382.175 57.8065 -66.7139 58.5424 GPRESSAVG: 473400 5.391 199.65 280.517 183.448 4.58447 -379.054 70.5195 -65.3493 63.3125 ENERGY: 473400 2763.1614 11977.8775 6305.3086 266.8475 -122176.4035 1874.6141 723.8073 0.0000 30908.0941 -67356.6931 300.9784 -67138.8006 -67148.2033 300.0879 26.7690 38.1158 458001.5825 25.7016 24.4293 PRESSURE: 473450 -312.008 1.25526 659.329 23.037 382.612 87.2743 52.4713 81.6366 511.189 GPRESSURE: 473450 -262.988 2.03812 580.63 28.0396 487.489 -61.4911 13.6189 173.206 404.403 PRESSAVG: 473450 -58.853 40.3939 629.912 -46.7661 6.10687 -163.093 29.6447 -100.805 55.3778 GPRESSAVG: 473450 -61.8964 36.0051 624.785 -53.472 9.24478 -163.638 25.5692 -101.279 54.5713 ENERGY: 473450 2775.8005 11997.9495 6381.8534 251.0340 -122141.5985 1853.4398 712.6287 0.0000 30912.7599 -67256.1327 301.0238 -67037.9783 -67046.5379 301.1225 193.9309 209.6344 457831.9022 0.8772 0.6399 TCL: membrane dimensions at step 222500: {16.5691697435 -15.3103708495} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5740 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23800 25180 25804 25921 26512 26593 27235 27916 28159 28291 28861 28984 30702 30867 30945 34717 36642 40939 41395 41710 42904 42922 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4771 4777 4855 4948 5113 5200 5323 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 10821 10896 14949 15057 15249 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19123 19147 19195 19333 19387 19558 19633 19678 19744 19819 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 39985 43627 43858 45094 45319 45439 46897 TCL: Reassign waters to push at step: 222500 PRESSURE: 473500 -269.814 205.113 -58.7743 286.422 -330.549 281.133 -232.975 375.03 243.701 GPRESSURE: 473500 -138.74 173.787 -25.868 206.453 -327.712 198.67 -112.905 358.81 206.79 PRESSAVG: 473500 13.1867 60.8406 451.768 103.368 64.0839 39.8469 40.6238 77.589 -47.4644 GPRESSAVG: 473500 14.4847 65.9347 468.846 99.366 60.9618 34.7051 33.3624 92.6115 -47.9222 TIMING: 473500 CPU: 6256.68, 0.0281848/step Wall: 6256.68, 0.0281848/step, 0.22313 hours remaining, 87777 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 473500 2764.6786 12031.7334 6303.2174 256.2760 -121775.9605 1463.4083 752.0272 0.0000 30976.5193 -67228.1003 301.6447 -67016.6372 -66998.5756 301.7435 -118.8873 -86.5540 458072.6419 9.9354 9.1748 PRESSURE: 473550 266.204 -92.0649 -104.97 -158.724 -143.308 234.756 123.945 29.5439 -767.014 GPRESSURE: 473550 306.05 -215.66 -195.822 11.0907 -187.24 278.707 -13.4542 201.623 -698.333 PRESSAVG: 473550 25.2715 120.875 0.629221 157.703 -4.73284 306.108 85.7453 193.266 -147.462 GPRESSAVG: 473550 29.2438 116.234 -3.96516 161.971 -3.4074 323.994 89.8701 180.529 -149.87 ENERGY: 473550 2815.4603 11997.1729 6390.3798 267.1332 -121984.1918 1613.4384 762.5243 0.0000 30907.7201 -67230.3629 300.9748 -67017.1936 -67005.4886 301.3615 -214.7059 -193.1741 457828.0014 -42.3077 -41.3447 TCL: membrane dimensions at step 222600: {16.526670373 -15.2633116281} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5740 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10332 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23800 25180 25804 25921 26512 27235 27916 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40939 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 5113 5200 5323 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 10821 10896 14949 14955 15249 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19123 19147 19195 19387 19411 19558 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 23392 24979 27346 27514 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 38833 39643 39985 40264 43627 43858 45094 45250 45253 45439 46897 TCL: Reassign waters to push at step: 222600 PRESSURE: 473600 -427.147 -174.554 -410.492 -322.306 -466.066 180.862 141.618 81.4171 -381.471 GPRESSURE: 473600 -452.511 -84.0726 -424.179 -368.858 -408.558 51.7357 215.266 130.406 -269.28 PRESSAVG: 473600 4.7515 11.6071 -389.168 -109.712 55.5647 322.785 36.5569 182.672 46.1413 GPRESSAVG: 473600 6.73788 25.6796 -377.592 -106.031 48.043 315.325 29.7497 182.361 55.6887 ENERGY: 473600 2815.4680 12125.1415 6336.1276 265.2913 -122101.2437 1766.7546 695.0969 0.0000 30774.0788 -67323.2850 299.6734 -67106.5657 -67106.3291 300.0932 -424.8947 -376.7832 458342.3620 35.4859 36.8232 PRESSURE: 473650 169.954 2.0604 -290.268 -198.005 -66.946 62.2007 134.725 52.0354 241.762 GPRESSURE: 473650 142.064 -86.8538 -291.611 -128.23 55.0983 185.822 154.928 61.2898 167.491 PRESSAVG: 473650 48.4529 22.1129 -499.58 -185.548 -73.2726 221.003 -25.4316 131.55 -13.8839 GPRESSAVG: 473650 38.3842 18.1687 -509.128 -189.431 -65.6304 224.136 -19.5396 133.653 -13.5512 ENERGY: 473650 2832.4093 12193.0805 6319.6413 261.2243 -122280.8280 1875.8154 738.2989 0.0000 30906.9722 -67153.3861 300.9675 -66934.8622 -66938.8293 301.3322 114.9233 121.5513 456989.2905 -12.9012 -13.5991 TCL: membrane dimensions at step 222700: {16.5175534706 -15.2870035355} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10275 10332 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23452 23800 25180 25804 25921 26512 26593 26977 27397 27916 28159 28291 28861 28984 30702 30945 32819 34717 36642 40939 41395 41710 42904 43003 45787 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 10821 10896 14949 14955 15249 15387 15396 15471 15522 16068 16077 19000 19030 19060 19123 19147 19333 19387 19411 19558 19564 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 27346 27514 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39643 40090 40264 43627 43858 45094 45253 45439 46897 TCL: Reassign waters to push at step: 222700 PRESSURE: 473700 286.981 115.866 8.98713 248.909 168.764 -242.442 342.753 -7.05718 788.607 GPRESSURE: 473700 398.823 231.829 -17.718 286.249 134.047 -280.977 319.694 22.3851 731.035 PRESSAVG: 473700 82.1584 198.47 -193.479 126.811 12.2537 45.4745 214.673 119.49 -24.0668 GPRESSAVG: 473700 86.2558 188.776 -196.343 124.451 0.365681 32.9255 211.226 125.115 -29.3198 ENERGY: 473700 2740.4179 12241.0572 6365.9781 262.7766 -122219.6211 1729.2303 715.3129 0.0000 30998.6831 -67166.1650 301.8605 -66950.1042 -66944.1213 301.2668 414.7839 421.3017 457032.2570 23.4484 19.1006 PRESSURE: 473750 120.758 28.871 111.581 505.084 -113.191 -541.912 2.57211 -170.757 -372.62 GPRESSURE: 473750 75.5492 -1.47839 108.944 501.863 -36.9361 -579.553 49.5693 -159.172 -341.684 PRESSAVG: 473750 33.8256 33.0532 35.3296 343.489 -60.5546 -223.143 165.415 108.316 2.25542 GPRESSAVG: 473750 28.3668 31.5699 39.7937 343.704 -53.6786 -222.233 173.056 96.9552 -4.60637 ENERGY: 473750 2819.4722 12079.9113 6437.1317 252.1139 -122103.4611 1698.1928 709.3238 0.0000 30944.4565 -67162.8589 301.3325 -66945.1402 -66944.7218 302.2331 -121.6843 -101.0236 456680.7247 -8.1579 -9.9727 TCL: membrane dimensions at step 222800: {16.5116073965 -15.2857668658} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10275 10332 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 21433 23800 25180 25804 25921 26512 26593 27397 27916 28159 28291 28861 28984 30702 30867 30945 34717 36642 40939 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 5113 5200 5662 9855 9894 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 10821 10896 14949 14955 15249 15288 15387 15396 15471 15522 16068 16077 19030 19060 19123 19147 19276 19411 19558 19564 19633 19678 19744 19813 19819 19834 19861 20764 21346 22462 24979 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 38086 38497 38833 39643 39985 43627 43858 45094 45202 45253 45439 46897 TCL: Reassign waters to push at step: 222800 PRESSURE: 473800 205.628 -505.646 -158.563 -13.8552 -186.696 -378.982 -257.961 -267.293 -123.964 GPRESSURE: 473800 233.294 -375.335 -105.903 -75.2704 -229.005 -395.857 -306.074 -188.723 -55.3221 PRESSAVG: 473800 -22.6901 -291.114 152.471 222.879 -0.86377 -245.567 -43.4967 24.1655 -46.9473 GPRESSAVG: 473800 -26.1529 -285.648 151.28 218.42 -2.25796 -238.139 -41.0351 22.4907 -40.1686 ENERGY: 473800 2804.1800 12069.0122 6326.1714 264.1864 -122203.4457 1757.0097 710.2500 0.0000 31063.1452 -67209.4908 302.4883 -66990.4947 -66992.5306 301.8553 -35.0106 -17.0112 456070.4673 -23.5004 -22.8598 PRESSURE: 473850 95.9239 -414.838 100.353 -276.414 207.172 -72.5939 257.4 -162.389 452.207 GPRESSURE: 473850 152.49 -410.347 13.3331 -228.043 254.775 21.0258 143.049 7.5897 415.067 PRESSAVG: 473850 46.337 -372.15 -100.896 -24.9997 -7.16354 -98.2725 -54.1995 -60.264 19.8704 GPRESSAVG: 473850 51.5924 -362.268 -100.624 -25.4524 -3.60736 -101.712 -57.3444 -63.8313 9.88034 ENERGY: 473850 2705.6162 12101.6648 6295.6693 245.6954 -122195.9091 1751.4434 699.6451 0.0000 31160.6190 -67235.5559 303.4374 -67019.3950 -67011.6902 301.6239 251.7674 274.1107 455801.6350 19.6813 19.2885 TCL: membrane dimensions at step 222900: {16.4790357496 -15.267445436} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10275 10332 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23266 23800 25180 25804 25921 26512 26593 27235 27397 27916 28159 28861 28984 30702 30867 30945 34717 36642 40939 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 5113 5200 5323 5662 9855 9894 9906 9939 10098 10188 10350 10461 10545 10680 10698 10821 10896 14949 15249 15288 15387 15396 15471 15522 16026 16068 16077 19030 19060 19123 19147 19195 19276 19411 19558 19564 19633 19678 19744 19813 19819 19834 19861 20764 21346 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 38677 39643 40264 43627 43858 45094 45250 45253 45319 45439 46897 TCL: Reassign waters to push at step: 222900 PRESSURE: 473900 -509.722 504.034 62.0755 263.9 -162.385 389.785 205.524 96.5731 -37.3594 GPRESSURE: 473900 -398.468 394.823 62.0337 246.133 -279.835 405.743 129.362 70.4002 -16.9477 PRESSAVG: 473900 77.4883 29.1478 36.8639 -50.2003 13.7226 150.769 242.773 -33.215 -20.6854 GPRESSAVG: 473900 79.9253 19.6551 33.8677 -48.4357 5.59459 167.481 244.687 -33.647 -24.0011 ENERGY: 473900 2705.0926 11955.7744 6354.5702 263.7863 -122014.0691 1652.7338 761.4916 0.0000 31034.2655 -67286.3548 302.2070 -67071.3491 -67060.5111 302.3686 -236.4886 -231.7502 456705.1153 23.5085 20.5063 PRESSURE: 473950 -150.258 112.307 336.737 -29.1567 -92.462 227.363 -119.267 -29.9348 199.747 GPRESSURE: 473950 -196.701 252.995 442.452 -87.7826 37.629 296.867 -197.809 -117.539 168.157 PRESSAVG: 473950 -36.8509 243.363 90.0531 19.3707 -26.7477 292.714 -36.6646 75.7096 -49.3746 GPRESSAVG: 473950 -42.0136 251.528 95.3218 19.908 -31.4767 283.138 -36.8666 84.3187 -47.2002 ENERGY: 473950 2791.9780 12237.8468 6386.2580 234.9525 -122411.0654 1783.9766 717.4785 0.0000 30890.1781 -67368.3969 300.8039 -67150.8604 -67149.0171 301.5120 -14.3246 3.0285 456786.1637 -37.6577 -40.2302 TCL: membrane dimensions at step 223000: {16.4980229209 -15.2356997677} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10275 10332 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 20818 21124 23266 23800 25180 25804 25921 26512 26593 26977 27235 27397 27916 28159 28861 28984 30702 30867 30945 34717 36642 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5323 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10617 10680 10698 10821 10896 14949 14955 15066 15249 15288 15357 15387 15471 15522 16026 16068 16077 19030 19060 19123 19147 19195 19276 19333 19411 19558 19564 19633 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 28618 30876 30882 30897 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39643 40264 43627 43858 45094 45250 45253 45439 46897 TCL: Reassign waters to push at step: 223000 WRITING COORDINATES TO DCD FILE AT STEP 474000 WRITING COORDINATES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 474000 202.224 -4.15699 312.532 171.206 483.161 631.377 -243.456 455.361 57.8263 GPRESSURE: 474000 143.757 -177.566 240.514 170.672 550.382 622.302 -321.644 387.163 172.71 PRESSAVG: 474000 0.999096 8.82407 357.444 20.6575 33.3724 147.423 -220.412 -59.9835 -35.959 GPRESSAVG: 474000 -4.06233 6.62706 363.378 16.5051 37.1415 147.935 -225.345 -65.9957 -33.546 TIMING: 474000 CPU: 6270.84, 0.0283114/step Wall: 6270.84, 0.0283114/step, 0.220199 hours remaining, 88049 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 474000 2766.7835 12125.4692 6336.3663 251.7041 -122256.9966 1681.1166 735.8651 0.0000 30958.9816 -67400.7102 301.4739 -67182.2519 -67188.5939 301.8513 247.7369 288.9496 456638.4789 -0.5291 -0.1556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 474000 PRESSURE: 474050 81.0329 -94.9723 -27.9364 464.908 -68.024 -245.549 -234.654 -123.31 253.171 GPRESSURE: 474050 102.514 -147.324 24.3767 495.346 -59.7412 -181.275 -135.699 -210.745 304.608 PRESSAVG: 474050 24.3562 -107.382 292.226 286.214 46.8097 10.4765 -94.5271 -26.5379 49.6853 GPRESSAVG: 474050 26.7267 -104.647 284.818 280.154 48.9619 20.0307 -81.1057 -22.7505 48.7271 ENERGY: 474050 2756.0448 12229.8829 6364.2553 254.3273 -121867.1178 1493.6021 707.8288 0.0000 30728.1788 -67332.9979 299.2264 -67114.8828 -67121.6083 301.5183 88.7265 115.7935 456789.8860 40.2837 41.4719 TCL: membrane dimensions at step 223100: {16.4498698978 -15.1524679912} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19132 19300 19711 19981 20209 20485 20539 20818 21124 21946 23800 25180 25804 25921 26512 26593 26704 26977 27235 27397 27916 28159 28291 28861 28984 30702 30867 30945 32708 34717 36642 40900 40939 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4771 4777 4855 4948 5113 5200 5323 5662 9855 9894 9906 9939 10098 10188 10350 10461 10545 10590 10617 10680 10698 10821 10896 14949 14955 15066 15249 15288 15387 15471 15522 16068 16077 19030 19060 19123 19147 19195 19276 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39643 39985 40264 43627 43858 45094 45250 45253 45439 46897 TCL: Reassign waters to push at step: 223100 PRESSURE: 474100 -92.6242 -509.43 -6.87161 -106.215 -145.506 -419.175 17.3362 -53.9009 486.309 GPRESSURE: 474100 -147.894 -508.555 113.742 -115.934 84.4796 -258.372 109.264 1.30122 378.615 PRESSAVG: 474100 -61.6037 -249.686 113.897 259.782 -95.3599 -445.44 47.8968 -127.066 -4.04785 GPRESSAVG: 474100 -73.2956 -253.433 127.696 251.117 -89.5958 -448.416 36.7551 -125.512 -15.3991 ENERGY: 474100 2831.3029 12007.9885 6404.7037 237.7145 -122240.5172 1702.8011 742.9717 0.0000 31151.6224 -67161.4124 303.3498 -66945.3899 -66945.0298 301.2376 82.7264 105.0669 456806.3914 -53.6705 -59.4302 PRESSURE: 474150 -395.225 -270.436 -0.124659 -131.632 622.695 -144.593 -28.5734 107.441 -83.4519 GPRESSURE: 474150 -288.876 -111.998 26.1157 -90.6661 542.108 -259.527 53.7507 101.481 -48.8183 PRESSAVG: 474150 -98.4273 -183.257 21.5748 97.8308 69.5785 -280.004 46.532 36.6888 89.0283 GPRESSAVG: 474150 -93.8703 -179.897 12.9461 123.181 66.7099 -289.155 38.2835 48.0684 85.213 ENERGY: 474150 2781.8197 12134.7838 6330.9516 279.3755 -122075.6684 1770.6720 723.3186 0.0000 30906.5702 -67148.1770 300.9636 -66930.2620 -66934.3621 302.3136 48.0060 68.1378 456673.0409 20.0598 19.3509 TCL: membrane dimensions at step 223200: {16.4495488404 -15.1561783012} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 20818 21124 23266 23452 23800 25180 25804 25921 26512 26593 26704 27235 27397 27916 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40900 40939 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10617 10680 10698 10821 10896 14949 14955 15057 15066 15249 15288 15357 15387 15396 15522 16068 16077 19030 19060 19123 19147 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 27346 27514 28120 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 38833 39643 39985 40264 43627 43858 45250 45253 45439 46897 TCL: Reassign waters to push at step: 223200 PRESSURE: 474200 26.2004 261.676 64.3561 296.302 716.89 420.173 20.587 397.646 276.919 GPRESSURE: 474200 -0.394108 140.716 76.1446 238.205 733.971 239.105 67.7801 398.11 351.602 PRESSAVG: 474200 3.31352 129.25 -157.159 188.352 -96.2238 -44.8483 -127.367 55.0148 -85.9273 GPRESSAVG: 474200 0.971403 116.746 -150.813 183.253 -104.086 -43.4133 -102.361 48.6696 -83.8847 ENERGY: 474200 2761.6363 12069.4972 6392.4880 267.5631 -121831.2253 1645.0693 708.7621 0.0000 30844.2027 -67142.0066 300.3562 -66927.7869 -66919.8894 301.0616 340.0030 361.7265 456202.7297 -59.6125 -62.3331 PRESSURE: 474250 -478.435 184.569 -30.5828 198.181 494.026 -167.406 -422.304 -346.504 2.93647 GPRESSURE: 474250 -345.188 169.628 -138.476 125.851 517.711 -288.885 -443.319 -426.065 -116.027 PRESSAVG: 474250 23.4549 43.4055 62.9471 64.541 100.931 -55.8731 -209.589 -118.423 77.4952 GPRESSAVG: 474250 30.9025 47.7919 61.3143 62.3284 98.9589 -56.6526 -223.131 -119.735 74.0111 ENERGY: 474250 2832.2144 12050.8079 6325.0150 241.3372 -122014.6270 1608.1636 737.2853 0.0000 31137.6437 -67082.1600 303.2137 -66869.6471 -66856.8677 301.3718 6.1758 18.8321 456401.2463 67.2938 67.9575 TCL: membrane dimensions at step 223300: {16.4582312989 -15.169865679} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14871 14970 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23266 23800 25180 25804 25921 26512 26593 27235 27397 27916 28159 28291 28861 28984 30702 30945 32819 34717 36642 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 4996 5113 5200 5662 9855 9894 9906 9939 10098 10188 10350 10461 10545 10590 10596 10617 10680 10698 10821 10896 14949 14955 15057 15066 15249 15288 15357 15387 15396 15522 16026 16068 16077 19000 19030 19060 19123 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 27346 27514 30876 30882 32807 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39643 40264 43627 43858 45094 45250 45253 45439 46897 TCL: Reassign waters to push at step: 223300 PRESSURE: 474300 669.915 51.4204 416.171 108.37 -206.093 -90.3254 -50.1677 -261.567 -168.165 GPRESSURE: 474300 666.129 -105.362 308.648 199.015 -204.618 -58.2015 -43.8104 -217.443 -118.621 PRESSAVG: 474300 63.4106 81.8091 7.37774 82.0121 -2.93892 89.6425 -418.619 -101.454 95.9251 GPRESSAVG: 474300 66.0892 75.6809 12.9131 88.5113 0.505176 81.2834 -416.151 -87.2746 100.15 ENERGY: 474300 2819.9757 12084.7685 6283.4090 272.3933 -121880.1720 1599.9121 746.0734 0.0000 30939.5867 -67134.0533 301.2851 -66918.6678 -66915.3016 302.4121 98.5523 114.2968 456335.6123 52.1323 55.5813 PRESSURE: 474350 311.283 -109.419 152.762 76.6731 -91.0331 86.8002 -293.52 -74.1769 132.246 GPRESSURE: 474350 149.531 -84.1065 122.055 -44.255 52.4062 -3.67357 -345.698 -70.4931 224.262 PRESSAVG: 474350 63.5757 -269.792 281.067 -149.856 54.0355 106.556 -205.448 -120.551 5.92875 GPRESSAVG: 474350 61.0566 -262.793 287.462 -150.965 55.6597 115.359 -210.391 -127.776 4.46659 ENERGY: 474350 2775.7589 12198.4753 6339.5396 238.8292 -122131.1957 1844.9474 713.8150 0.0000 30785.9286 -67233.9017 299.7888 -67017.0322 -67022.0690 300.7035 117.4986 142.0666 456762.9710 41.1800 40.3943 TCL: membrane dimensions at step 223400: {16.4106029916 -15.1527056155} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23266 23452 23800 25180 25804 25921 26512 26593 26977 27235 27397 27916 28159 28861 28984 30702 30945 34717 36642 40900 40939 41395 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4948 4996 5113 5200 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10617 10680 10698 10818 10821 10896 14949 14955 15057 15066 15249 15288 15387 15396 15471 15522 16026 16068 16077 19030 19060 19123 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24229 24979 27346 27514 30876 30882 34726 34732 36588 36657 36723 36850 37558 38086 38497 38677 39643 39985 43627 43858 45250 45439 46897 TCL: Reassign waters to push at step: 223400 PRESSURE: 474400 -137.203 -165.592 -88.8353 -47.1739 65.0301 -317.443 68.9314 139.843 406.211 GPRESSURE: 474400 -89.4741 -133.072 -15.3269 -218.144 84.1855 -353.234 37.0514 41.0278 399.929 PRESSAVG: 474400 -23.661 -326.312 79.5168 -128.308 17.1817 -127.011 -22.2745 -34.2815 11.5258 GPRESSAVG: 474400 -25.29 -321.69 77.3304 -136.267 17.4395 -134.134 -20.046 -43.5215 8.61697 ENERGY: 474400 2791.3256 12102.4177 6321.4758 243.4538 -122025.9285 1606.2593 733.4556 0.0000 30960.1420 -67267.3987 301.4852 -67051.9130 -67050.9859 300.4739 111.3461 131.5469 457138.7345 1.6822 0.2555 PRESSURE: 474450 204.554 225.573 -61.4873 33.2413 -323.788 12.3444 156.433 475.645 6.31044 GPRESSURE: 474450 250.99 236.183 -42.9376 1.74738 -319.619 -5.1449 229.185 463.9 69.4191 PRESSAVG: 474450 -59.4494 19.8539 -90.7566 -58.3032 -21.9418 -344.202 172.153 159.216 47.0837 GPRESSAVG: 474450 -55.1069 4.65633 -84.4432 -58.5136 -20.0406 -340.526 167.944 159.814 46.1052 ENERGY: 474450 2744.1122 12078.8294 6274.0608 259.7929 -122024.4758 1723.9371 720.2750 0.0000 30866.8810 -67356.5874 300.5771 -67138.7176 -67145.1952 300.9944 -37.6412 0.2630 457120.7686 -11.4358 -9.6808 TCL: membrane dimensions at step 223500: {16.431808461 -15.1892684831} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23266 23452 23800 25180 25804 25921 26512 26593 26965 27235 27397 27916 28159 28291 28861 28984 30702 30945 34717 36642 40735 40900 40939 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 4996 5113 5200 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 10896 14949 14955 15057 15066 15249 15288 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19123 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 24229 24979 26110 27346 27514 28120 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38677 39643 39985 40264 43627 43858 45094 45250 45253 45439 46897 TCL: Reassign waters to push at step: 223500 PRESSURE: 474500 417.818 416.757 -736.276 220.924 569.347 182.374 -568.024 240.866 -716.968 GPRESSURE: 474500 399.331 560.091 -683.096 218.123 594.844 224.005 -542.846 186.698 -681.335 PRESSAVG: 474500 59.7233 333.756 -298.248 86.4211 60.7344 -220.177 -119.924 95.5253 -13.6399 GPRESSAVG: 474500 63.0552 343.648 -309.459 87.7533 63.7955 -217.524 -116.859 97.9444 -12.8584 TIMING: 474500 CPU: 6284.86, 0.0280403/step Wall: 6284.86, 0.0280403/step, 0.214197 hours remaining, 87820 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 474500 2784.7805 11992.7860 6323.7977 276.7741 -122127.8590 1739.2646 728.8111 0.0000 30922.2673 -67359.3779 301.1164 -67143.0333 -67140.8440 300.9466 90.0658 104.2800 456491.8083 35.6059 37.9974 PRESSURE: 474550 -199.132 -68.3124 -561.662 -6.04194 -502.096 632.068 -478.174 292.737 -309.861 GPRESSURE: 474550 -159.203 -56.6108 -544.657 16.1342 -489.13 527.996 -305.141 325.935 -289.946 PRESSAVG: 474550 -52.5866 252.185 -272.574 127.252 108.926 -16.701 -155.74 -189.73 -78.0076 GPRESSAVG: 474550 -54.938 238.551 -269.107 133.375 108.773 -10.3551 -154.06 -198.002 -74.188 ENERGY: 474550 2826.3828 11916.8559 6350.1428 236.7824 -121997.7575 1642.0588 734.9191 0.0000 30876.3274 -67414.2882 300.6691 -67199.1853 -67194.2915 300.3094 -337.0294 -312.7597 456702.1598 -7.2227 -6.7842 TCL: membrane dimensions at step 223600: {16.4231979279 -15.173423331} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9918 9942 9987 9990 10047 10275 10413 10479 10575 10719 11181 14871 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16086 16215 16221 16227 16242 19132 19300 19711 19981 20209 20485 20539 20818 21124 23266 23800 25180 25804 25921 26512 26593 27235 27397 27916 28159 28861 28984 30702 30945 34717 40735 40900 40939 41395 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 10896 14949 14955 15057 15249 15288 15387 15396 15471 15522 16068 16077 19000 19030 19060 19123 19195 19333 19411 19558 19609 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24229 24979 26110 27346 27514 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 40264 43627 43858 45250 45253 45439 46897 TCL: Reassign waters to push at step: 223600 PRESSURE: 474600 -219.564 -569.578 -336.75 -105.353 289.235 288.27 -549.332 68.4555 357.633 GPRESSURE: 474600 -187.274 -559.401 -304.68 -137.081 268.317 347.424 -593.138 90.6151 367.987 PRESSAVG: 474600 -19.298 -27.1919 -139.153 248.818 -96.7767 278.801 -205.193 -46.9599 4.83622 GPRESSAVG: 474600 -18.1303 -28.5541 -129.741 235.185 -99.6955 278.858 -206.86 -45.2719 1.00083 ENERGY: 474600 2693.3122 12087.0731 6350.8107 240.8993 -121924.5471 1547.3032 715.5544 0.0000 30741.1334 -67548.4607 299.3526 -67328.8985 -67340.3551 299.9200 142.4348 149.6767 456375.0457 -37.0795 -38.9416 PRESSURE: 474650 -355.255 -536.886 -126.791 -102.394 -94.9378 -19.9811 -345.255 192.724 -455.664 GPRESSURE: 474650 -375.694 -412.636 4.19728 9.87134 -128.487 22.6342 -376.104 188.847 -320.453 PRESSAVG: 474650 -83.5994 -280.593 32.789 170.944 4.5883 57.7165 -164.922 73.8966 -11.601 GPRESSAVG: 474650 -80.8085 -278.698 16.4289 176.78 1.89571 53.9788 -170.95 85.9171 -8.31695 ENERGY: 474650 2743.8773 12070.2313 6320.1491 261.2185 -121904.0053 1591.0236 719.5251 0.0000 30609.0537 -67588.9267 298.0664 -67372.1979 -67378.6274 300.5366 -301.9521 -274.8785 455792.1432 -30.2040 -29.0766 TCL: membrane dimensions at step 223700: {16.4349372587 -15.2232377108} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14871 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19132 19300 19711 19981 20209 20485 20539 21124 23266 23800 25180 25804 25921 26512 26593 27397 27916 28159 28861 28984 30702 30945 32819 34717 40735 40939 41395 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10617 10680 10698 10818 10821 10896 14949 14955 15057 15066 15249 15288 15387 15396 15471 15522 16068 16077 19000 19030 19060 19123 19147 19195 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 27346 27514 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 39985 40264 43627 43858 45250 45253 45439 46897 TCL: Reassign waters to push at step: 223700 PRESSURE: 474700 -207.044 -244.932 -209.521 -12.9645 583.223 63.433 -139.046 265.629 -263.521 GPRESSURE: 474700 -272.962 -131.747 14.7373 17.9352 734.045 31.4301 -103.263 97.6262 -316.677 PRESSAVG: 474700 67.8009 -265.534 -132.138 77.139 43.7351 -112.42 -207.066 132.432 52.3381 GPRESSAVG: 474700 59.8087 -245.071 -121.105 61.0893 46.3565 -107.3 -201.209 133.041 52.7008 ENERGY: 474700 2747.4322 11933.6028 6339.0107 232.7894 -122276.2271 1751.4672 728.5810 0.0000 31067.7764 -67475.5675 302.5334 -67261.4222 -67259.0753 300.5537 37.5527 48.1354 455653.6584 54.6247 52.9553 PRESSURE: 474750 241.716 515.103 220.165 492.122 -66.5372 -162.301 74.6155 -268.916 -58.8883 GPRESSURE: 474750 366.212 461.663 114.443 471.059 -59.9651 -272.061 115.772 -214.512 -78.4464 PRESSAVG: 474750 -0.838934 71.6932 27.7313 199.707 14.7736 -101.72 19.0787 -42.9358 -47.6872 GPRESSAVG: 474750 4.56216 58.2541 24.2299 208.78 17.5671 -105.685 36.332 -52.2843 -53.3895 ENERGY: 474750 2794.6649 12068.7718 6301.0345 248.3195 -121800.5490 1457.6077 736.2167 0.0000 30684.4087 -67509.5252 298.8002 -67294.0518 -67295.5213 300.4818 38.7636 75.9334 455839.3069 -11.2508 -10.4201 TCL: membrane dimensions at step 223800: {16.4629588731 -15.2054673341} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9918 9942 9987 9990 10047 10062 10275 10413 10479 10575 10719 11181 14871 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19132 19300 19711 19981 20209 20485 20539 20818 21124 23266 23800 25180 25804 25921 26512 26593 27235 27397 27916 28144 28159 28861 28984 30702 30945 32819 34717 36642 40735 40900 40939 41395 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5323 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10617 10680 10698 10752 10818 10821 10896 14949 14955 15057 15249 15288 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19123 19147 19195 19333 19357 19411 19558 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38677 39643 40264 43627 43858 45250 45253 45439 46897 TCL: Reassign waters to push at step: 223800 PRESSURE: 474800 536.174 312.151 110.083 145.778 -35.3865 -2.10623 -309.863 -177.018 487.358 GPRESSURE: 474800 506.713 508.457 83.5024 105.125 79.1657 108.187 -332.919 -273.76 490.719 PRESSAVG: 474800 73.6107 432.685 281.161 255.389 -16.9054 -166.203 -52.69 -323.7 28.9795 GPRESSAVG: 474800 71.6732 432.022 289.131 251.169 -15.3882 -165.995 -64.458 -324.89 33.293 ENERGY: 474800 2710.7305 12062.7717 6256.7628 257.1184 -122302.6624 1775.2972 693.7567 0.0000 30987.5749 -67558.6502 301.7524 -67344.2407 -67342.3107 299.9196 329.3819 358.8659 455406.1221 28.5616 29.8593 PRESSURE: 474850 -487.449 60.3516 239.389 -3.36226 -57.4165 -182.716 -316.307 -208.786 341.894 GPRESSURE: 474850 -433.039 73.1958 379.649 67.6128 74.6186 -175.816 -249.29 -349.351 258.148 PRESSAVG: 474850 -40.4649 310.8 302.261 185.99 22.7381 -112.906 -252.106 -278.036 2.63704 GPRESSAVG: 474850 -42.3561 314.345 300.834 191.616 24.7764 -115.089 -261.112 -269.754 7.71508 ENERGY: 474850 2700.9735 11970.2082 6294.7312 237.9380 -121989.1710 1540.2833 717.2202 0.0000 30811.7339 -67716.0828 300.0401 -67502.3685 -67496.0909 299.9769 -67.6574 -33.4241 456423.7305 -5.0299 -3.2882 TCL: membrane dimensions at step 223900: {16.5022398694 -15.2275710084} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9918 9942 9987 9990 10047 10413 10479 10575 10719 11181 14871 14982 15162 15195 15264 15345 15462 15633 15804 15828 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 20818 21124 23266 23800 25180 25804 25921 26512 26593 27235 27397 27916 27940 28144 28159 28291 28861 28984 30702 30945 32708 32819 34717 36642 40735 40900 40939 41395 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 5113 5200 5662 9855 9906 9939 10188 10350 10461 10545 10590 10596 10617 10680 10698 10821 10896 14949 14955 15057 15249 15288 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19123 19147 19276 19333 19357 19411 19558 19633 19678 19744 19813 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38677 39643 43627 43858 45094 45250 45439 46897 TCL: Reassign waters to push at step: 223900 PRESSURE: 474900 234.25 -360.322 -97.3272 -389.836 241.694 292.993 -134.213 516.742 643.586 GPRESSURE: 474900 304.954 -327.532 -99.8081 -457.978 308.346 221.706 -32.1054 444.324 584.797 PRESSAVG: 474900 38.5456 -66.726 20.449 -130.136 -32.0325 -74.8071 -275.311 60.68 0.930509 GPRESSAVG: 474900 44.4155 -70.2706 28.8809 -136.289 -38.1546 -70.6203 -265.044 53.63 -3.92139 ENERGY: 474900 2727.0883 11922.8842 6253.2858 260.4111 -122065.1190 1720.8721 707.0187 0.0000 30758.4449 -67715.1139 299.5211 -67496.5423 -67510.0371 298.8791 373.1767 399.3655 456556.1876 2.4812 0.7798 PRESSURE: 474950 500.279 -189.173 79.656 -54.5966 97.832 -186.016 125.604 24.9923 -892.307 GPRESSURE: 474950 407.119 -79.3228 60.1044 35.2418 133.411 -286.603 19.2869 193.669 -829.309 PRESSAVG: 474950 -3.34683 -107.02 -36.7063 -43.3563 -51.5393 -48.2591 -47.2883 135.577 -41.1514 GPRESSAVG: 474950 -9.53402 -93.1208 -38.765 -40.0045 -50.4106 -57.9948 -48.8777 145.253 -43.4704 ENERGY: 474950 2705.7791 11906.9012 6295.8614 254.3559 -122350.6314 1912.6528 719.7861 0.0000 30784.2266 -67771.0682 299.7722 -67556.3884 -67559.2329 299.4763 -98.0655 -96.2595 457695.0122 -32.0125 -34.4717 TCL: membrane dimensions at step 224000: {16.5060079092 -15.2486204473} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9918 9942 9987 9990 10047 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 20818 21124 23266 23800 25180 25804 25921 26512 26593 27397 27916 28159 28291 28861 28984 30702 30945 32819 34717 36633 36642 40735 40939 41395 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 5113 5200 5434 5662 9855 9906 9939 9945 10098 10350 10461 10545 10596 10617 10680 10698 10818 10821 14949 15057 15249 15288 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19123 19147 19276 19333 19357 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 43204 43627 43858 45094 45250 45253 45439 46897 TCL: Reassign waters to push at step: 224000 PRESSURE: 475000 -0.403388 35.6658 -148.715 245.375 -233.735 -44.9116 337.716 -94.2813 -307.447 GPRESSURE: 475000 -25.6013 -19.5949 -230.936 257.823 -152.947 -67.0262 346.839 -144.776 -273.43 PRESSAVG: 475000 -29.2122 -153.382 -133.63 20.3349 42.1247 150.587 169.164 276.886 -13.0976 GPRESSAVG: 475000 -25.5618 -163.652 -145.453 28.0675 39.9997 162.543 171.285 272.031 -16.1715 TIMING: 475000 CPU: 6299.01, 0.0283113/step Wall: 6299.01, 0.0283113/step, 0.212335 hours remaining, 87938 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 475000 2813.2670 12008.9861 6309.9647 267.8042 -122228.9116 1738.3880 723.4619 0.0000 30705.9406 -67661.0991 299.0099 -67445.8172 -67452.4518 299.7043 -180.5286 -150.6593 457960.9482 -0.0617 -0.5779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 WRITING COORDINATES TO DCD FILE AT STEP 475000 WRITING COORDINATES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 475050 -403.422 369.768 -384.828 475.788 553.992 -23.3523 -173 -445.631 302.478 GPRESSURE: 475050 -291.673 357.821 -347.489 375.981 467.648 -0.0273857 -110.897 -307.429 343.967 PRESSAVG: 475050 -17.5115 -30.571 -297.483 145.731 2.96986 120.942 112.334 -125.344 -27.4712 GPRESSAVG: 475050 -18.1914 -37.0615 -286.382 155.844 3.26789 117.942 116.36 -103.838 -22.1974 ENERGY: 475050 2732.9571 11954.0161 6305.4132 241.3472 -122218.5728 1748.5239 707.6459 0.0000 30825.3320 -67703.3375 300.1725 -67486.8558 -67495.7506 299.9770 151.0159 173.3139 457094.7301 -14.0043 -12.3737 TCL: membrane dimensions at step 224100: {16.4887607714 -15.2523254007} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23266 23800 25180 25804 25921 26512 26593 27235 27397 27916 28159 28984 30702 30945 32819 34717 36642 40735 40900 40939 41395 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 5113 5200 5662 9855 9906 9939 9945 10350 10461 10545 10590 10596 10617 10680 10698 10818 10821 10896 14949 14955 15249 15288 15387 15396 15471 15522 16068 16077 19030 19060 19123 19147 19357 19411 19558 19633 19678 19744 19834 19861 19939 20764 21346 22264 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 39694 43627 43858 45094 45250 45253 45439 TCL: Reassign waters to push at step: 224100 PRESSURE: 475100 126.955 265.817 196.829 117.527 -714.053 -193.051 -76.2001 -329.967 97.7028 GPRESSURE: 475100 115.337 342.856 114.346 286.971 -711.309 -227.432 -80.4123 -345.217 142.61 PRESSAVG: 475100 -106.768 288.844 1.72312 231.246 0.232226 4.86717 -49.1123 -323.217 -54.0918 GPRESSAVG: 475100 -103.619 292.674 -0.745648 226.587 3.85913 -4.29767 -45.8311 -343.953 -58.7887 ENERGY: 475100 2743.0127 12014.2617 6223.2071 233.5713 -121960.4064 1550.6027 714.1191 0.0000 30827.8009 -67653.8309 300.1965 -67440.8265 -67439.1507 299.5042 -163.1316 -151.1209 458069.2024 -53.5426 -52.8497 PRESSURE: 475150 88.8024 117.403 213.854 -169.715 508.221 -290.428 -88.8692 12.2171 550.417 GPRESSURE: 475150 13.8597 178.624 192.123 -262.317 617.176 -212.613 -157.724 -122.502 593.649 PRESSAVG: 475150 41.9296 195.872 124.768 -32.2984 41.6809 -261.484 -184.413 -133.659 -54.5798 GPRESSAVG: 475150 41.6181 201.715 120.851 -30.9337 41.97 -259.066 -195.559 -126.435 -50.7183 ENERGY: 475150 2724.8046 12013.9903 6293.0335 246.1774 -122528.6271 2211.8122 713.6318 0.0000 30751.8728 -67573.3045 299.4571 -67359.8825 -67357.2581 299.2921 382.4803 408.2283 457215.3330 9.6769 10.9566 TCL: membrane dimensions at step 224200: {16.445827394 -15.2849423312} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9918 9942 9987 9990 10047 10413 10479 10575 10719 11181 14970 14982 15162 15195 15264 15345 15633 15804 15828 15924 15966 16086 16215 16221 16227 19126 19132 19300 19711 19981 20209 20485 20539 21124 23266 23800 25180 25804 25921 26512 26593 27235 27916 28159 28861 28984 30702 30945 32819 34717 36642 40735 40939 41395 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 5113 5434 5662 9855 9894 9906 9939 9945 10350 10461 10545 10590 10596 10617 10680 10698 10818 10821 10896 14949 14955 15066 15249 15288 15387 15396 15471 15522 16026 16068 16077 19000 19030 19060 19123 19147 19357 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38677 39643 43627 43858 45094 45250 45253 45439 TCL: Reassign waters to push at step: 224200 PRESSURE: 475200 -386.032 47.805 -148.909 68.8438 -95.5775 -211.457 -141.954 -8.89918 -43.0586 GPRESSURE: 475200 -354.398 47.171 -225.255 -16.6972 -79.2831 -118.72 -128.755 -68.6644 -58.1662 PRESSAVG: 475200 -117.593 46.9878 129.175 -71.1747 -14.1748 -89.295 -55.3562 185.012 -2.41293 GPRESSAVG: 475200 -118.435 55.5886 121.226 -86.5661 -18.831 -89.013 -40.0658 181.644 1.66059 ENERGY: 475200 2808.8184 12016.3510 6345.4577 257.2970 -122245.7473 1809.1592 724.3960 0.0000 30711.7634 -67572.5046 299.0666 -67357.5765 -67360.3539 300.0010 -174.8893 -163.9490 458202.2353 -44.7271 -45.2017 PRESSURE: 475250 2.47713 -584.803 -156.378 -245.955 153.195 -37.9871 176.402 -51.8851 44.5657 GPRESSURE: 475250 109.261 -594.434 -31.6188 -150.291 195.8 8.4577 123.127 -96.1352 -79.4454 PRESSAVG: 475250 142.845 -174.815 -12.5591 26.1074 -52.9331 96.2072 157.392 149.23 20.8154 GPRESSAVG: 475250 140.64 -181.554 2.98758 34.0786 -47.7564 97.808 143.524 148.978 14.0639 ENERGY: 475250 2799.6109 11996.4667 6333.2818 258.8626 -122110.7315 1697.8051 737.1908 0.0000 30568.4958 -67719.0179 297.6714 -67502.9025 -67506.5464 299.8993 66.7460 75.2055 457613.8218 36.9090 35.6490 TCL: membrane dimensions at step 224300: {16.4558038696 -15.2881836046} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9918 9942 9987 9990 10047 10413 10479 10575 10719 11181 14871 14970 14982 15162 15195 15264 15345 15633 15804 15828 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23266 23800 25180 25804 25921 26512 26593 27235 27397 27916 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40735 40810 40939 41395 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5434 5662 9855 9906 9939 10098 10350 10461 10545 10590 10596 10617 10680 10698 10818 10821 10896 14949 15066 15249 15288 15387 15396 15522 16026 16068 16077 19000 19030 19060 19123 19147 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 43627 43858 45250 45253 45439 TCL: Reassign waters to push at step: 224300 PRESSURE: 475300 -304.575 -180.521 -134.638 235.152 -324.079 -317.64 141.16 -175.474 44.8791 GPRESSURE: 475300 -321.004 -223.503 -173.219 108.809 -335.679 -305.91 81.4839 -187.241 156.305 PRESSAVG: 475300 -73.0989 -310.925 -251.521 72.9859 49.7463 -21.5103 67.961 19.7432 29.2572 GPRESSAVG: 475300 -77.758 -319.292 -253.724 81.5852 46.1444 -23.6754 64.2891 18.4758 38.8713 ENERGY: 475300 2801.4366 11959.1737 6336.5232 233.5108 -122284.6730 1800.0702 722.6704 0.0000 30667.6069 -67763.6811 298.6366 -67548.8209 -67546.4985 299.8218 -194.5916 -166.7927 458242.9061 1.9682 2.4192 PRESSURE: 475350 -279.14 178.694 -241.838 248.358 7.33741 13.7168 -79.0446 53.0998 -419.254 GPRESSURE: 475350 -195.947 83.605 -282.068 349.251 27.1851 -25.4223 -22.0786 81.9188 -452.067 PRESSAVG: 475350 110.123 -102.751 -267.51 132.047 8.67556 -290.522 -54.0035 -175.706 117.406 GPRESSAVG: 475350 111.009 -99.5359 -267.617 133.177 8.01674 -278.598 -56.2124 -173.612 118.609 ENERGY: 475350 2745.9523 12043.7537 6313.8561 249.0990 -122220.7210 1513.8515 730.9623 0.0000 30934.4796 -67688.7666 301.2353 -67471.1955 -67480.1997 298.9619 -230.3523 -206.9429 458194.0961 78.7349 79.2116 LDB: TIME 6319.19 LOAD: AVG 2.60555 MAX 2.71679 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691152 LDB: TIME 6319.19 LOAD: AVG 2.60555 MAX 2.65718 PROXIES: TOTAL 457 MAXPE 9 MAXPATCH 9 Refine 0.691152 TCL: membrane dimensions at step 224400: {16.4650460049 -15.27006698} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10332 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15633 15804 15828 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 20818 21124 23266 23800 25180 25804 25921 26512 26593 26977 27235 27397 27916 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40735 40939 41395 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9894 9906 9939 10188 10350 10461 10545 10590 10596 10617 10680 10698 10821 10896 14949 14955 15066 15249 15288 15387 15396 15471 15522 15825 16068 16077 19030 19060 19123 19147 19411 19450 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 39946 40264 43627 43858 45094 45250 45439 TCL: Reassign waters to push at step: 224400 PRESSURE: 475400 -206.213 -2.18369 -325.156 98.0299 -1.7199 180.146 -184.679 103.431 -127.19 GPRESSURE: 475400 -107.376 54.9686 -338.939 135.316 80.8172 156.451 -201.977 126.744 -186.778 PRESSAVG: 475400 -62.399 -74.9617 -310.386 44.9629 -95.6876 15.2535 -204.582 32.2289 -23.2805 GPRESSAVG: 475400 -58.7208 -66.7437 -311.632 34.6421 -93.6872 20.6005 -201.419 30.1267 -27.5753 ENERGY: 475400 2774.9273 11900.1052 6373.6650 279.3834 -122558.5874 1953.1024 733.9631 0.0000 30844.5290 -67698.9120 300.3594 -67482.8058 -67487.3357 299.1230 -111.7076 -71.1124 457825.7581 -60.4557 -59.9945 PRESSURE: 475450 -278.701 43.0528 -331.471 -177.637 -677.758 -37.556 -188.44 -81.9392 -74.3865 GPRESSURE: 475450 -284.755 -35.8634 -399.351 -211.652 -711.604 35.549 16.7242 -55.3853 75.219 PRESSAVG: 475450 -4.28651 26.3959 0.463108 -31.5148 -58.2403 52.8929 187.679 33.4119 7.8026 GPRESSAVG: 475450 -7.74191 24.1332 1.47678 -35.2429 -56.7944 56.3879 183.644 33.8485 12.9621 ENERGY: 475450 2816.4444 11898.4092 6335.9900 246.1823 -121950.7053 1638.2935 724.1616 0.0000 30759.6022 -67531.6222 299.5324 -67316.3099 -67319.2434 299.2619 -343.6149 -307.0467 458461.2463 -18.2414 -17.1914 TCL: membrane dimensions at step 224500: {16.4611004032 -15.2769372833} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10413 10479 10575 10719 11181 14910 14982 15162 15195 15264 15345 15633 15804 15828 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20539 21124 23800 25180 25804 25921 26512 26593 27916 28159 28291 28984 30702 30867 30945 34717 36642 40735 40810 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10350 10461 10545 10590 10596 10617 10680 10698 10821 10896 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38677 39643 39694 39946 40264 43204 43627 43858 45094 45439 TCL: Reassign waters to push at step: 224500 PRESSURE: 475500 450.504 261.578 133.694 2.78821 122.08 -57.3917 3.10744 9.28661 452.55 GPRESSURE: 475500 436.41 168.411 169.862 -46.5806 272.266 -15.2307 -38.8679 -10.8385 372.372 PRESSAVG: 475500 -26.3866 173.227 -39.8478 -85.7094 29.6875 -104.274 -32.9476 -116.961 -44.4616 GPRESSAVG: 475500 -19.1958 167.109 -44.9634 -86.9244 30.0217 -100.918 -21.6054 -115.113 -46.609 TIMING: 475500 CPU: 6313.11, 0.0282009/step Wall: 6313.11, 0.0282009/step, 0.20759 hours remaining, 87769 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 475500 2803.5571 12023.6735 6351.1547 267.2262 -122518.0236 1969.5525 731.1238 0.0000 30854.4486 -67517.2872 300.4560 -67302.8698 -67300.9007 300.4354 341.7114 360.3493 457240.3545 -13.7202 -11.9277 PRESSURE: 475550 0.264277 -108.717 563.856 -163.621 -194.793 -130.402 16.5561 195.172 238.097 GPRESSURE: 475550 4.98886 -199.536 486.507 67.4179 -116.207 -142.166 -57.0436 201.628 219.111 PRESSAVG: 475550 -66.6195 120.73 263.876 -47.7327 -113.382 -225.637 -79.1498 6.22776 -41.5619 GPRESSAVG: 475550 -63.1206 122.555 267.51 -38.9868 -107.413 -227.311 -92.1975 0.962246 -47.0157 ENERGY: 475550 2774.0113 11938.6489 6341.3420 253.4380 -122041.0724 1768.4621 719.2314 0.0000 30726.3768 -67519.5620 299.2089 -67303.1027 -67305.5036 299.5439 14.5228 35.9642 457873.3861 -73.8546 -72.5164 TCL: membrane dimensions at step 224600: {16.4602056802 -15.2668953879} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10413 10479 10575 10719 11181 14910 14982 15162 15195 15264 15345 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20539 21124 23266 23800 25180 25804 25921 26512 26593 27397 27916 28159 28861 28984 30702 30867 30945 32819 34717 40735 40810 40900 40939 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 5113 5200 5434 5662 9855 9906 9939 10098 10350 10461 10545 10590 10596 10617 10680 10698 10818 10821 14883 14949 14955 15066 15249 15288 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38677 39643 39694 43627 43858 45094 45439 TCL: Reassign waters to push at step: 224600 PRESSURE: 475600 138.941 -24.162 326.354 102.909 -181.979 45.185 -319.302 305.168 -502.973 GPRESSURE: 475600 69.6676 -141.179 466.494 57.7447 -145.45 88.2802 -403.808 195.825 -404.248 PRESSAVG: 475600 41.2263 -67.0455 420.236 -16.1278 -45.9049 -358.306 -238.612 -33.1826 7.64363 GPRESSAVG: 475600 42.4083 -67.1003 420.243 -21.3323 -40.1337 -366.193 -241.879 -30.9988 7.95097 ENERGY: 475600 2771.1131 11981.6289 6334.7865 277.6966 -122061.7013 1666.6826 748.3312 0.0000 30748.0503 -67533.4121 299.4199 -67316.9395 -67318.5874 299.9824 -182.0037 -160.0102 457354.5736 0.9883 3.4085 PRESSURE: 475650 -381.827 210.651 -49.0918 293.389 -586.829 -154.96 -66.5094 -102.636 -275.665 GPRESSURE: 475650 -419.952 297.854 10.2432 255.785 -526.239 -170.535 -93.0204 -88.9018 -230.509 PRESSAVG: 475650 48.1131 60.3928 104.323 213.68 -1.92636 -194.393 -225.143 -34.8302 8.2468 GPRESSAVG: 475650 43.9881 60.0427 106.494 212.508 -4.23501 -190.023 -208.814 -44.4098 19.6081 ENERGY: 475650 2854.3733 11881.4433 6333.6874 252.8863 -122131.3555 1633.9928 724.6921 0.0000 30972.5295 -67477.7509 301.6059 -67263.0857 -67259.3572 300.6173 -414.7735 -392.2335 457304.2314 18.1445 19.7871 TCL: membrane dimensions at step 224700: {16.4382471217 -15.2489692756} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10275 10413 10479 10575 10719 11181 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19711 19981 20209 20485 20539 21124 23266 23800 25180 25804 25921 26512 26593 27235 27397 27916 28159 28861 28984 30702 30867 30945 32708 32819 34717 36642 40735 40900 40939 41395 41710 42904 43003 45787 46624 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 5113 5200 5323 5434 5662 9855 9906 9939 10098 10350 10353 10461 10545 10596 10680 10698 10821 10896 14949 14955 15066 15249 15288 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 27346 27514 28120 28618 30876 30882 32855 34726 34732 36588 36657 36723 36988 37558 38086 38497 39643 40264 43627 45094 45439 46879 TCL: Reassign waters to push at step: 224700 PRESSURE: 475700 63.9496 -11.0046 -499.316 -22.0937 -280.495 59.1978 -80.0522 -214.656 305.098 GPRESSURE: 475700 81.1735 78.3308 -567.942 -117.351 -187.855 -65.0949 -129.515 -91.5105 236.339 PRESSAVG: 475700 -17.5992 93.7771 -259.85 136.098 -21.3179 82.3753 17.4989 -69.909 3.04292 GPRESSAVG: 475700 -10.0731 108.464 -263.31 140.42 -13.4958 87.3136 2.4845 -70.4956 -0.0363467 ENERGY: 475700 2795.5921 11963.5492 6331.1801 247.6300 -122280.6303 1704.1955 729.2915 0.0000 31017.1572 -67492.0347 302.0404 -67278.2010 -67271.9083 300.8006 29.5178 43.2192 457056.9316 -11.9581 -7.8684 PRESSURE: 475750 615.042 -187.515 -211.182 -242.674 342.458 151.254 73.7366 -24.4364 -127.277 GPRESSURE: 475750 580.094 -264.871 -65.6396 -244.06 457.588 268.924 35.4465 -38.7713 -133.141 PRESSAVG: 475750 -66.4428 -31.6532 -301.157 -82.2177 36.2739 150.386 82.6161 -131.93 -9.34838 GPRESSAVG: 475750 -68.9724 -32.9318 -304.041 -80.3988 34.7211 133.384 92.2428 -120.159 -9.62297 ENERGY: 475750 2773.7179 11851.8858 6375.0826 263.5833 -122375.7987 1869.8949 716.0741 0.0000 30974.4463 -67551.1138 301.6245 -67340.6032 -67322.9381 300.1586 276.7409 301.5138 456678.1103 -13.1724 -14.6247 TCL: membrane dimensions at step 224800: {16.4332532778 -15.2497708991} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10275 10413 10479 10575 10719 11181 14970 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16086 16215 16221 16227 19126 19132 19300 19711 19981 20209 20485 20539 21124 23266 23800 25180 25804 25921 26512 26593 27235 27397 27916 28159 28861 28984 30702 30945 32819 34717 36642 40735 40810 40900 40939 41710 42904 43003 45787 46000 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10350 10461 10545 10596 10680 10698 10818 10821 10896 14949 14955 15057 15066 15249 15288 15357 15387 15396 15825 16026 16068 19030 19060 19123 19147 19195 19411 19450 19558 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 43627 43858 45094 45250 45439 TCL: Reassign waters to push at step: 224800 PRESSURE: 475800 490.077 58.22 402.527 162.915 276.379 -123.742 206.132 -99.3742 -238.562 GPRESSURE: 475800 495.151 47.9817 379.183 211.504 189.926 -138.736 87.6548 -117.746 -94.5624 PRESSAVG: 475800 85.8965 -77.4109 26.7897 -20.4448 73.1314 3.83285 75.8103 -51.4615 -22.923 GPRESSAVG: 475800 80.8924 -73.6493 19.5192 -20.3097 71.0353 7.77726 70.8205 -63.4078 -19.9436 ENERGY: 475800 2790.6207 11963.4628 6327.5472 236.4960 -122245.8700 1800.9265 735.9625 0.0000 30790.8479 -67600.0062 299.8367 -67384.2710 -67387.3846 300.6231 175.9645 196.8381 457081.8393 45.3683 43.9947 PRESSURE: 475850 -161.279 -58.565 400.948 21.1608 -483.82 -133.486 -97.0328 -38.7381 38.4952 GPRESSURE: 475850 -185.539 -46.4908 336.091 69.1483 -354.05 -223.063 -9.73168 -19.4773 15.6587 PRESSAVG: 475850 2.65391 -20.8614 470.528 104.998 -60.4235 -252.446 105.367 -194.612 61.0913 GPRESSAVG: 475850 -3.93482 -24.1188 473.898 103.825 -56.4576 -258.639 112.893 -185.832 66.6535 ENERGY: 475850 2739.2680 11962.4024 6288.3533 250.5224 -122033.8086 1631.6909 731.6787 0.0000 30789.7405 -67640.1523 299.8259 -67424.9425 -67424.7106 300.2085 -202.2011 -174.6431 457415.9166 1.1072 2.0870 TCL: membrane dimensions at step 224900: {16.427002152 -15.224652078} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10275 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20818 21124 23266 23800 25804 25921 26512 26593 27235 27397 28159 28861 28984 30702 30867 30945 32819 34717 36642 40735 40900 40939 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 5113 5200 5323 5662 9855 9906 9939 10350 10461 10545 10596 10617 10680 10698 10818 10821 14883 14949 14955 15057 15249 15288 15357 15387 15396 15522 15825 16026 16068 16077 19000 19030 19060 19123 19147 19333 19411 19633 19678 19744 19834 19861 20764 21346 22462 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38677 39643 43627 43858 45094 45250 45439 46879 TCL: Reassign waters to push at step: 224900 PRESSURE: 475900 -730.948 20.548 265.599 138.889 -391.528 -321.621 113.371 -11.2407 -368.781 GPRESSURE: 475900 -662.91 96.6886 326.556 149.261 -336.772 -471.489 43.8264 81.167 -405.336 PRESSAVG: 475900 -59.0465 87.5273 386.5 164.248 -68.0769 -271.624 13.3078 -87.2805 10.6451 GPRESSAVG: 475900 -61.9859 82.4735 381.499 171.304 -62.3981 -271.925 11.7237 -98.7768 6.68632 ENERGY: 475900 2783.5603 11996.3595 6368.7053 259.6002 -122191.3629 1782.7627 734.4533 0.0000 30664.5351 -67601.3866 298.6067 -67388.2378 -67381.1920 299.4734 -497.0858 -468.3392 458176.7159 -38.8261 -39.2326 PRESSURE: 475950 -291.873 -9.1656 -362.445 -9.63565 -415.654 -186.906 93.7047 13.6278 80.9408 GPRESSURE: 475950 -273.269 -85.8897 -376.261 -100.991 -319.673 -225.806 216.817 43.2027 62.2373 PRESSAVG: 475950 62.9935 -46.7653 -125.415 56.7164 59.2177 -195.153 78.0703 65.527 -4.2433 GPRESSAVG: 475950 74.1333 -47.5136 -118.389 59.9685 51.8089 -185.93 80.8694 68.616 -2.99153 ENERGY: 475950 2794.7595 12012.3910 6356.9813 247.2090 -122039.4200 1533.2821 714.1883 0.0000 30782.0101 -67598.5987 299.7506 -67382.9780 -67386.6886 299.1073 -208.8620 -176.9015 457959.6273 39.3226 40.9836 TCL: membrane dimensions at step 225000: {16.4297380496 -15.2854916676} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14871 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 21124 23266 23800 25804 25921 26512 26593 27397 27916 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40735 40900 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5323 5662 9855 9906 9939 10350 10461 10545 10590 10596 10617 10680 10698 10818 10821 14883 14949 14955 15057 15249 15288 15357 15387 15396 15522 15825 16026 16068 16077 19000 19030 19060 19123 19147 19411 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 39946 43627 43858 45094 45250 45439 46879 46897 TCL: Reassign waters to push at step: 225000 WRITING COORDINATES TO DCD FILE AT STEP 476000 WRITING COORDINATES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 476000 343.466 -240.379 -313.94 -247.174 75.239 -18.7947 60.1662 -10.7457 -595.683 GPRESSURE: 476000 365.933 -95.364 -205.292 -309.267 197.98 -52.7178 3.70737 -7.08024 -611.168 PRESSAVG: 476000 -10.7426 -81.8564 -180.437 -89.0718 -73.4708 16.5295 287.571 44.6065 15.2202 GPRESSAVG: 476000 -23.1364 -79.332 -177.302 -92.7072 -69.9599 11.7039 278.727 40.4075 21.594 TIMING: 476000 CPU: 6327.17, 0.0281077/step Wall: 6327.17, 0.0281077/step, 0.203 hours remaining, 88057 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 476000 2812.2041 11942.9253 6265.8649 254.1908 -122168.5900 1756.0960 710.8054 0.0000 30876.5613 -67549.9421 300.6713 -67338.0036 -67325.7409 300.2090 -58.9926 -15.7516 457957.7352 -22.9977 -23.8341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 476000 PRESSURE: 476050 457.45 -142.958 102.126 11.4862 393.141 18.5844 76.0691 -168.469 675.312 GPRESSURE: 476050 483.471 -83.9086 176.726 29.8203 510.337 61.7011 140.809 -155.557 608.239 PRESSAVG: 476050 47.0459 -87.0794 -4.73692 -3.31534 -18.801 149.418 159.516 53.1004 11.6813 GPRESSAVG: 476050 48.1241 -85.6987 -16.1677 2.42108 -20.8713 156.399 174.885 56.948 9.88801 ENERGY: 476050 2721.7455 11893.8544 6314.3847 237.9115 -122252.6188 1977.2714 702.6916 0.0000 30903.1664 -67501.5933 300.9304 -67288.3784 -67282.4059 300.0154 508.6343 534.0155 457174.0036 13.3087 12.3803 TCL: membrane dimensions at step 225100: {16.4069822928 -15.2775704117} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10275 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20539 21124 23800 25180 25804 25921 26512 26593 27235 28159 28291 28984 30702 30945 32819 34717 36642 40735 40900 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 5113 5200 5662 9855 9894 9906 9939 10350 10461 10509 10545 10590 10596 10680 10698 10821 14883 14949 14955 15057 15066 15249 15288 15357 15387 15396 15825 16026 16068 16077 19000 19030 19060 19147 19333 19411 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 39946 43138 43627 43858 45094 45250 45253 45439 46879 TCL: Reassign waters to push at step: 225100 PRESSURE: 476100 -417.9 129.777 104.388 640.103 -352.417 556.498 -276.244 283.203 287.319 GPRESSURE: 476100 -288.76 34.8468 163.011 663.396 -478.651 542.184 -191.072 166.141 388.159 PRESSAVG: 476100 58.6415 -34.0122 110.86 273.815 -26.2751 234.237 -165.987 -46.7814 61.6765 GPRESSAVG: 476100 63.3753 -28.7858 116.08 267.24 -25.5384 234.444 -168.842 -44.4856 58.7814 ENERGY: 476100 2681.6666 11987.3771 6364.8954 244.1075 -122075.8867 1632.7006 731.3892 0.0000 30757.4204 -67676.3300 299.5112 -67461.9219 -67457.7285 299.7649 -160.9992 -126.4174 457019.8420 31.3476 32.2061 PRESSURE: 476150 181.176 -117.715 365.579 209.898 -6.54975 327.454 -163.433 176.304 79.3151 GPRESSURE: 476150 285.723 -118 385.52 99.3546 -36.1344 290.663 -204.967 29.7172 121.566 PRESSAVG: 476150 -37.2305 -102.615 266.939 322.147 44.8759 23.9456 -192.225 -154.694 0.166621 GPRESSAVG: 476150 -37.6168 -105.149 272.577 322.655 42.9285 16.184 -199.617 -163.897 2.90435 ENERGY: 476150 2716.8500 12120.0097 6322.1712 237.1183 -122404.8345 1891.1118 729.4648 0.0000 30662.7352 -67725.3736 298.5891 -67506.3594 -67521.2608 299.6732 84.6472 123.7182 456326.7968 2.6040 2.7387 TCL: membrane dimensions at step 225200: {16.4405348936 -15.2074986721} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10275 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 19126 19132 19300 19981 20209 20485 20539 21124 22504 23266 23800 25180 25804 25921 26512 26593 27235 27397 28159 28291 28861 28984 30702 30867 30945 32819 34717 36642 40735 40900 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10350 10461 10545 10590 10596 10617 10680 10698 10821 10896 14883 14949 14955 15057 15066 15249 15357 15387 15396 15825 16026 16068 16077 19000 19030 19060 19123 19147 19333 19411 19558 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38677 39643 39946 40264 43627 43858 45094 45250 45253 45439 TCL: Reassign waters to push at step: 225200 PRESSURE: 476200 -287.273 -299.791 457.047 -83.7377 94.4625 -164.412 183.091 -76.6799 -617.268 GPRESSURE: 476200 -142.045 -325.711 527.663 69.8361 126.009 -237.156 89.4738 -27.6711 -740.469 PRESSAVG: 476200 -146.748 -72.2761 191.673 199.85 88.3743 112.362 -225.282 67.6799 28.0617 GPRESSAVG: 476200 -146.104 -69.1946 198.02 206.306 87.585 113.118 -225.957 79.9428 27.7352 ENERGY: 476200 2731.3049 11930.2508 6341.8645 257.5664 -122241.5986 1707.2837 710.0768 0.0000 30765.0482 -67798.2034 299.5854 -67579.4117 -67593.2227 299.3978 -270.0261 -252.1682 456430.8279 -10.1039 -10.2613 PRESSURE: 476250 167.658 -3.93433 212.146 -43.6014 370.243 278.184 274.051 205.264 147.118 GPRESSURE: 476250 238.737 -159.563 241.933 15.5527 336.447 302.066 300.217 174.064 151.769 PRESSAVG: 476250 -51.4327 9.88978 59.813 130.332 47.5498 14.4936 -22.676 25.9052 -18.1757 GPRESSAVG: 476250 -52.423 13.1104 59.1044 122.345 46.6036 9.72118 -20.6957 33.6953 -14.4917 ENERGY: 476250 2767.7055 11939.4375 6339.5236 234.4283 -122344.6820 1920.1637 727.9485 0.0000 30554.7693 -67860.7056 297.5378 -67645.0449 -67652.0302 298.6656 228.3398 242.3177 455982.2848 -7.3529 -6.7704 TCL: membrane dimensions at step 225300: {16.4180967877 -15.1456769162} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10275 10413 10479 10575 10719 11181 14871 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 20644 21124 22504 23266 23800 25804 25921 26512 26593 27235 27397 28159 28291 28861 28984 30702 30867 30945 32819 34717 40735 40900 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4948 5113 5200 5662 9855 9894 9906 9939 10350 10461 10545 10680 10698 10818 10821 10896 14883 14949 14955 15057 15066 15249 15357 15387 15396 15522 15825 16026 16068 16077 19030 19060 19123 19147 19357 19387 19411 19558 19633 19678 19744 19813 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38833 39643 40264 43627 43858 45250 45253 45439 TCL: Reassign waters to push at step: 225300 PRESSURE: 476300 -238.253 -67.7493 227.045 -156.602 -306.308 120.029 170.941 35.2692 751.211 GPRESSURE: 476300 -159.631 -54.7355 204.138 92.293 -367.464 73.0621 323.451 78.3022 777.676 PRESSAVG: 476300 62.9198 -132.623 82.6918 -232.21 -125.311 190.08 108.769 30.9158 54.7362 GPRESSAVG: 476300 61.8946 -129.243 79.8973 -233.468 -120.907 191.067 111.424 21.2955 57.7968 ENERGY: 476300 2803.7702 11989.3219 6293.8863 243.8823 -122255.8646 1577.6203 727.8067 0.0000 30709.5380 -67910.0389 299.0449 -67695.7939 -67696.3944 298.2555 68.8834 83.5271 456002.8462 -2.5518 -0.4052 PRESSURE: 476350 -126.891 96.0755 -103.881 219.588 -158.823 -219.108 -437.839 -72.5561 -461.24 GPRESSURE: 476350 -142.874 -32.6652 -98.2514 216.66 -92.9324 -161.067 -384.783 -238.787 -394.469 PRESSAVG: 476350 49.3995 13.234 129.435 50.894 18.2765 17.2255 -54.504 48.0224 35.7792 GPRESSAVG: 476350 42.0259 6.17891 139.834 67.4027 20.8893 18.3579 -58.2083 43.2029 38.2241 ENERGY: 476350 2801.0074 11907.2892 6327.7990 259.4545 -122603.4636 2027.7117 715.1717 0.0000 30689.8556 -67875.1745 298.8532 -67658.7149 -67668.9382 299.4408 -248.9848 -210.0918 456552.5854 34.4851 33.7131 TCL: membrane dimensions at step 225400: {16.4176269534 -15.2234928525} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20539 20644 21124 22504 23800 24538 25804 25921 26512 26593 27235 27397 28159 28291 28861 28984 30702 30945 32819 34717 36642 40735 40900 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5113 5200 5323 5662 9855 9894 9906 9939 10350 10461 10545 10596 10680 10698 10818 10821 10896 14949 14955 15057 15066 15249 15288 15357 15387 15396 15471 15522 15825 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19633 19678 19744 19834 19861 20764 21346 22264 23392 24979 26110 27346 27514 28120 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 40264 43627 43858 45250 TCL: Reassign waters to push at step: 225400 PRESSURE: 476400 1002.33 -14.4172 215.022 139.316 285.247 -501.27 -21.4203 -448.859 -218.761 GPRESSURE: 476400 991.419 -126.961 84.7972 92.9031 359.876 -461.167 -38.1174 -385.061 -183.477 PRESSAVG: 476400 -96.8456 -60.6995 233.156 72.5069 -51.2382 -218.286 -68.0855 -125.145 30.888 GPRESSAVG: 476400 -99.3243 -59.7989 230.263 59.5211 -47.4289 -219.529 -74.3576 -114.562 28.5668 ENERGY: 476400 2701.4697 11965.9807 6308.0446 251.6947 -122444.8888 1951.9497 735.6684 0.0000 30698.7585 -67831.3225 298.9399 -67618.9780 -67614.9247 298.7525 356.2725 389.2726 456220.9858 -39.0653 -39.3955 PRESSURE: 476450 -118.999 -66.8351 244.798 -71.2786 -84.6196 -177.171 -184.995 -126.484 178.416 GPRESSURE: 476450 93.0563 38.2707 323.567 -58.0721 -198.202 -408.842 -262.055 -228.355 185.116 PRESSAVG: 476450 -98.5321 -24.3135 181.095 77.1319 22.4863 -401.748 -145.544 -299.466 14.6148 GPRESSAVG: 476450 -82.4321 -19.967 185.161 79.5688 11.2053 -416.002 -141.876 -292.841 14.5968 ENERGY: 476450 2748.6150 11935.5683 6330.3082 265.5921 -122173.6683 1543.8360 697.9802 0.0000 30838.0649 -67813.7037 300.2965 -67600.8681 -67595.2594 299.2447 -8.4007 26.6569 456603.8459 -20.4770 -18.8767 TCL: membrane dimensions at step 225500: {16.4112096269 -15.144307866} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5611 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 20644 20818 21124 22504 23800 24538 25180 25804 25921 26512 26593 27397 28159 28861 28984 30702 30867 30945 32819 34717 36642 40735 40900 40939 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5200 5323 5662 6079 9855 9906 9939 10098 10350 10461 10545 10680 10698 10821 10896 14949 14955 15057 15249 15288 15357 15387 15396 15471 15825 16068 16077 19030 19060 19123 19147 19357 19411 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 39643 39946 39985 43138 43858 45250 45439 TCL: Reassign waters to push at step: 225500 PRESSURE: 476500 -536.265 -372.502 -81.4203 -268.813 -201.312 -247.381 -245.685 -299.381 382.588 GPRESSURE: 476500 -679.277 -186.222 132.336 -325.48 -47.7683 -302.878 -231.829 -275.24 411.791 PRESSAVG: 476500 34.5135 -34.3164 202.58 23.8464 -46.1753 -179.377 -96.2647 -171.115 -20.5982 GPRESSAVG: 476500 11.0179 -20.7095 207.376 28.3242 -27.8215 -179.407 -102.672 -180.934 -13.3591 TIMING: 476500 CPU: 6341.19, 0.0280504/step Wall: 6341.19, 0.0280504/step, 0.198691 hours remaining, 87772 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 476500 2845.0008 12045.9012 6342.2146 247.4659 -122001.1810 1417.1621 702.5622 0.0000 30716.3204 -67684.5538 299.1109 -67465.3948 -67483.6392 299.4644 -118.3296 -105.0849 456605.5953 -10.7533 -10.0543 PRESSURE: 476550 264.861 100.289 -211.613 79.4577 47.3859 -384.229 61.0924 -349.978 164.613 GPRESSURE: 476550 317.482 78.8614 -317.215 94.5971 -12.9161 -424.102 168.264 -243.012 236.42 PRESSAVG: 476550 29.0407 -39.0579 28.0423 -19.2446 55.4613 -16.7824 97.5897 -53.143 20.2816 GPRESSAVG: 476550 38.9895 -48.2387 11.1253 -25.5521 50.1531 -13.9223 105.582 -48.3804 19.9294 ENERGY: 476550 2758.9789 11993.2997 6321.9779 270.0780 -122365.3275 1731.1972 713.4630 0.0000 30887.0638 -67689.2689 300.7736 -67474.0625 -67475.1067 299.7811 158.9531 180.3285 456623.2717 34.9279 36.3574 TCL: membrane dimensions at step 225600: {16.4196851254 -15.1376968162} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5215 5218 5284 5416 5482 5533 5611 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 10836 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 20644 20818 21124 22504 23266 23800 25804 25921 26512 26593 27397 28861 28984 30702 30867 30945 34717 36642 40735 40900 40939 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5323 5662 9855 9906 9939 10350 10461 10545 10596 10680 10698 10821 14949 14955 15057 15066 15249 15288 15357 15387 15396 15522 15825 16026 16068 16077 19000 19030 19060 19123 19147 19411 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32855 34726 36588 36657 36723 36850 36988 37558 38086 38497 39643 39946 43138 43858 45250 TCL: Reassign waters to push at step: 225600 PRESSURE: 476600 523.274 20.6399 -141.708 7.0321 -160.057 120.679 275.259 251.715 396.431 GPRESSURE: 476600 541.85 46.2024 106.315 59.8788 -156.528 8.36223 147.954 181.817 377.136 PRESSAVG: 476600 70.4733 -9.70834 -105.297 -51.9553 -67.8357 -72.6161 316.377 -2.26723 34.8089 GPRESSAVG: 476600 66.8146 -18.9847 -97.879 -37.5098 -60.3896 -66.1749 315.628 -14.6431 25.3753 ENERGY: 476600 2716.5924 12065.3002 6284.7441 252.4775 -122227.6415 1725.7669 707.6002 0.0000 30795.7220 -67679.4381 299.8841 -67462.9588 -67467.0025 299.6249 253.2159 254.1528 455596.6334 12.4822 10.6001 PRESSURE: 476650 -240.431 350.992 47.3966 347.934 200.391 -66.2404 94.1796 212.35 58.2882 GPRESSURE: 476650 -202.035 425.131 -55.4421 340.139 232.22 2.08327 166.007 427.652 91.1926 PRESSAVG: 476650 80.6843 9.0612 -51.5738 15.6059 46.7765 63.0469 183.91 285.165 35.5977 GPRESSAVG: 476650 81.3882 15.2717 -44.8989 16.916 38.7402 70.1147 190.504 298.005 37.1958 ENERGY: 476650 2871.7215 12095.5395 6312.8051 259.6995 -122308.4509 1728.7409 713.5789 0.0000 30737.8606 -67588.5048 299.3207 -67372.7947 -67372.6666 300.7039 6.0829 40.4593 456227.6692 54.3529 52.4414 TCL: membrane dimensions at step 225700: {16.438025742 -15.1568556783} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20539 21124 22504 23266 23800 25804 25921 26512 26593 27235 27397 28159 28861 28984 30702 30945 32819 34717 36642 40900 40939 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5113 5200 5323 5662 9855 9906 9939 10350 10461 10545 10596 10680 10698 10821 14949 14955 15057 15066 15249 15288 15357 15387 15396 15522 15825 16068 16077 19000 19030 19060 19123 19147 19387 19411 19564 19609 19633 19678 19744 19819 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36988 37558 38086 38497 39643 39895 39946 40264 43627 43858 45250 TCL: Reassign waters to push at step: 225700 PRESSURE: 476700 275.265 -39.7846 139.146 1.93633 -375.485 130.211 -99.3911 234.015 1421.42 GPRESSURE: 476700 328.518 -67.2547 147.844 -75.9149 -336.325 -4.75553 -270.282 173.151 1382.28 PRESSAVG: 476700 -11.277 177.386 130.486 153.18 5.14466 85.2567 -18.748 288.003 56.0536 GPRESSAVG: 476700 -15.619 179.937 133.293 140.847 2.49837 73.3218 -26.2985 288.465 61.2641 ENERGY: 476700 2715.7838 12039.8909 6300.7382 255.2972 -122464.1787 1863.6469 723.8536 0.0000 30941.6501 -67623.3180 301.3052 -67407.7375 -67406.2777 300.4080 440.4014 458.1583 455619.1158 16.6405 16.0478 PRESSURE: 476750 47.4426 -80.2496 157.81 -58.0801 172.591 283.409 -108.248 -103.789 113.704 GPRESSURE: 476750 55.9061 -81.6414 124.25 51.0622 268.35 339.554 -136.519 -35.7362 140.916 PRESSAVG: 476750 -52.0871 -26.4379 140.118 15.9241 -9.62695 86.0948 -118.207 -114.287 72.8667 GPRESSAVG: 476750 -53.7461 -28.0308 144.382 17.9478 -1.60002 94.172 -113.731 -111.865 62.7818 ENERGY: 476750 2827.7040 12089.4214 6335.8135 247.9969 -122237.9650 1818.5951 705.1038 0.0000 30579.6474 -67633.6827 297.7800 -67410.2162 -67437.6295 300.5866 111.2459 155.0572 456039.1620 3.7175 2.4785 TCL: membrane dimensions at step 225800: {16.4219011675 -15.1869678602} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 20644 21124 22504 23266 23800 24538 25804 25921 26512 26593 27235 27397 28291 28861 28984 30702 30945 32819 34717 36642 40486 40900 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5662 9855 9906 9939 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19147 19411 19609 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36988 37558 38086 38497 39643 39895 39946 43138 43627 43858 45094 45250 45253 TCL: Reassign waters to push at step: 225800 PRESSURE: 476800 -150.147 -420.178 161.535 -367.259 87.3414 260.609 125.698 -191.069 -90.5108 GPRESSURE: 476800 1.55084 -458.864 243.1 -365.837 -14.3666 392.732 84.593 -334.104 -145.47 PRESSAVG: 476800 28.8508 -1.45994 116.976 22.5247 100.585 241.689 -68.7279 -205.858 -19.823 GPRESSAVG: 476800 34.2476 -1.42044 116.25 26.4278 98.8525 235.304 -70.1918 -206.217 -16.1702 ENERGY: 476800 2812.9244 12089.1084 6330.4746 238.0152 -122117.4466 1595.0119 705.4449 0.0000 30819.7641 -67526.7030 300.1182 -67310.8999 -67311.2186 300.4545 -51.1053 -52.7619 456211.8129 36.5375 38.9767 PRESSURE: 476850 -25.9438 -271.53 266.226 -191.964 -559.891 413.337 371.015 134.255 87.3707 GPRESSURE: 476850 -31.9308 -205.428 298.216 -64.1452 -493.196 533.815 329.498 -40.6502 101.154 PRESSAVG: 476850 -8.01616 -140.142 -182.052 -95.3761 -68.9718 225.343 -139.812 -138.659 48.5175 GPRESSAVG: 476850 -5.79601 -137.706 -188.628 -102.897 -69.9822 240.947 -129.804 -146.613 50.1496 ENERGY: 476850 2799.1223 12079.1624 6324.7325 256.0550 -122643.4386 1922.5888 706.9034 0.0000 31029.1048 -67525.7695 302.1568 -67308.9426 -67313.3051 300.9798 -166.1545 -141.3245 455608.6051 -9.4901 -8.5429 TCL: membrane dimensions at step 225900: {16.4196440532 -15.2127606539} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 20644 21124 23266 23800 24538 25804 25921 26512 26593 27397 28291 28861 28984 30702 30867 30945 32819 34717 36642 40900 40939 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5113 5200 5323 5434 5662 9855 9906 9939 10350 10461 10545 10596 10680 10698 10821 14949 14955 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19123 19147 19411 19609 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 24979 26110 27346 27514 28120 28618 30876 30882 34726 36588 36657 36723 36850 36988 37252 37558 38086 38497 39643 39895 39946 40264 43138 43627 43858 45094 45250 TCL: Reassign waters to push at step: 225900 PRESSURE: 476900 258.445 -54.4703 89.99 42.3049 174.686 200.036 121.252 81.3582 -172.444 GPRESSURE: 476900 328.148 -25.3937 113.848 76.1359 259.629 174.684 133.711 61.708 -212.254 PRESSAVG: 476900 -85.2365 -37.9669 -104.155 39.5048 37.6246 282.525 -7.6212 115.909 23.8314 GPRESSAVG: 476900 -82.5705 -35.1603 -103.732 48.2408 38.7522 274.296 -17.7001 119.658 23.8404 ENERGY: 476900 2801.8785 11901.0425 6276.6869 245.0400 -122684.2374 1972.7202 689.4472 0.0000 31155.8877 -67641.5345 303.3914 -67433.8900 -67403.5769 300.6268 86.8954 125.1745 455629.5062 -7.9268 -6.6593 PRESSURE: 476950 94.5303 171.308 -200.23 535.155 -124.667 -316.395 -126.863 -318.393 48.4405 GPRESSURE: 476950 61.9708 -2.23401 -39.9715 628.156 -104.063 -357.301 -81.3009 -334.295 38.3497 PRESSAVG: 476950 73.255 34.2976 -134.016 249.794 65.6294 -69.1901 -74.8619 -138.437 -57.0031 GPRESSAVG: 476950 67.0815 41.9557 -131.177 243.302 67.9893 -61.6059 -62.6566 -150.705 -59.4433 ENERGY: 476950 2769.9901 12075.1951 6395.3537 249.1937 -122310.7554 1704.5849 720.3851 0.0000 30800.8002 -67595.2527 299.9336 -67375.1349 -67391.8669 301.3618 6.1013 -1.2474 456128.4099 27.2938 25.2092 TCL: membrane dimensions at step 226000: {16.399445387 -15.2235673057} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 20644 20818 21124 23266 23800 24538 25804 25921 26512 26593 27235 27397 28291 28861 28984 30702 30945 32819 34717 36642 40810 40900 40939 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5200 5323 5434 5662 9855 9906 9939 10350 10461 10545 10596 10680 10698 10821 14949 14955 15057 15066 15249 15288 15357 15387 15396 15471 15825 16068 16077 19000 19030 19060 19123 19147 19387 19411 19609 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 38086 38497 39643 39895 39946 43627 45094 45250 TCL: Reassign waters to push at step: 226000 WRITING COORDINATES TO DCD FILE AT STEP 477000 WRITING COORDINATES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 477000 -167.899 -272.144 -80.0027 17.4297 -57.0431 -208.9 -219.172 -142.069 179.852 GPRESSURE: 477000 -35.5904 -185.154 -63.8798 130.912 -89.0326 -450.343 -241.948 -39.0107 123.162 PRESSAVG: 477000 22.6512 55.6998 -13.0145 410.856 -50.774 -327.021 -32.7204 -305.789 37.4049 GPRESSAVG: 477000 20.7252 55.8574 -21.1894 409.087 -46.7845 -325.898 -35.7302 -301.501 32.8198 TIMING: 477000 CPU: 6355.28, 0.0281813/step Wall: 6355.28, 0.0281813/step, 0.195703 hours remaining, 88053 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 477000 2777.1505 12081.8530 6293.7217 252.9316 -122554.6546 2067.6084 718.7785 0.0000 30858.6988 -67503.9121 300.4974 -67288.4352 -67289.0661 300.5295 -15.0302 -0.4869 457014.4205 3.0940 2.2535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 477000 PRESSURE: 477050 336.255 -148.545 177.74 -144.222 10.2348 -449.176 71.5497 -71.8243 4.13319 GPRESSURE: 477050 338.086 -247.263 139.8 27.1057 77.8323 -458.139 327.306 -8.10483 4.9966 PRESSAVG: 477050 -35.7077 119.241 211.894 266.557 44.1725 -308.945 14.7639 -113.522 -75.4615 GPRESSAVG: 477050 -29.3381 118.882 210.212 265.955 42.9403 -313.273 12.625 -108.186 -73.818 ENERGY: 477050 2776.7143 12030.3638 6324.4410 245.4285 -122305.5179 1901.8210 708.1507 0.0000 30789.7197 -67528.8789 299.8257 -67312.1251 -67315.1504 300.8113 116.8744 140.3050 457761.9996 -22.3322 -20.0719 TCL: membrane dimensions at step 226100: {16.4562545512 -15.2076492205} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9918 9942 9987 10047 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 20644 20818 21124 22084 23266 23800 24538 25180 25804 25921 26512 26593 27235 27397 28291 28861 28984 30702 30867 30945 34717 36642 40900 40939 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5200 5323 5662 9855 9906 9939 10350 10461 10545 10596 10680 10698 10821 14949 14955 15057 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19123 19147 19387 19411 19450 19609 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37252 37558 38086 38497 39694 39895 39946 43138 43627 45094 45250 45439 TCL: Reassign waters to push at step: 226100 PRESSURE: 477100 -469.243 52.1842 277.573 -17.3928 -181.817 -132.357 311.284 255.736 70.2769 GPRESSURE: 477100 -433.261 132.901 242.51 -33.9357 -179.06 -229.915 276.751 312.494 87.3465 PRESSAVG: 477100 41.0046 99.1681 176.856 53.1392 16.2773 -344.1 239.885 109.255 -25.6143 GPRESSAVG: 477100 38.3308 109.359 185.416 62.5478 15.9479 -340.608 235.209 97.3405 -17.3402 ENERGY: 477100 2822.8646 11966.6636 6298.9344 236.2477 -122155.7862 1748.0064 728.3253 0.0000 30892.2746 -67462.4696 300.8243 -67247.0978 -67247.6313 300.0815 -193.5942 -174.9915 458672.7688 10.5559 12.3128 PRESSURE: 477150 -1.9851 301.426 181.939 204.968 -309.901 123.651 -35.4534 261.706 -36.2519 GPRESSURE: 477150 52.0343 188.816 105.663 188.807 -304.803 136.002 5.75956 404.908 -77.0628 PRESSAVG: 477150 -44.0007 -38.4127 298.275 -140.003 23.5998 -45.7256 189.894 239.965 72.4048 GPRESSAVG: 477150 -45.7675 -58.1957 289.762 -134.903 31.2158 -51.8998 191.965 244.294 63.274 ENERGY: 477150 2754.8053 11966.5258 6361.5596 257.6480 -121942.1334 1665.4083 715.3060 0.0000 30776.8201 -67444.0603 299.7001 -67229.6491 -67223.6278 299.6870 -116.0459 -109.9439 458908.8684 17.3346 16.2408 TCL: membrane dimensions at step 226200: {16.467697702 -15.2598147557} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9918 9942 9987 10047 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 20644 20818 21124 22084 22504 23266 23800 24538 25804 25921 26593 26977 27235 27397 27916 28159 28291 28861 28984 30702 30945 34717 36642 40900 40939 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 4996 5200 5323 5434 5662 9855 9906 9939 10350 10461 10545 10590 10596 10680 10698 10821 14949 14955 15057 15249 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19000 19030 19060 19123 19147 19387 19411 19450 19609 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 38086 38233 38497 39643 39895 39946 43138 43627 43858 45094 45250 TCL: Reassign waters to push at step: 226200 PRESSURE: 477200 -12.1358 -60.1386 253.354 -7.79641 272.04 291.041 201.505 469.999 -288.168 GPRESSURE: 477200 73.5077 -39.7492 370.413 71.1232 218.38 223.457 238.153 518.51 -239.961 PRESSAVG: 477200 -62.1053 54.0909 275.995 9.13137 0.455076 74.2453 157.85 195.267 -114.753 GPRESSAVG: 477200 -57.8823 68.2444 286.531 7.72501 -8.72208 76.5356 157.461 194.949 -115.734 ENERGY: 477200 2776.1857 11912.8506 6376.1894 260.6245 -121985.7348 1670.0483 709.3984 0.0000 30779.2122 -67501.2258 299.7234 -67288.4341 -67279.3678 299.8232 -9.4211 17.3090 459167.5066 -58.8011 -60.7796 PRESSURE: 477250 127.371 198.34 -101.314 315.693 -17.2418 -108.564 175.823 -117.529 330.481 GPRESSURE: 477250 106.364 105.216 -82.746 254.566 113.202 98.2852 272.62 -232.292 332.237 PRESSAVG: 477250 -5.41322 -7.42557 -139.499 137.854 -117.661 -162.621 14.5524 -18.2752 -54.2908 GPRESSAVG: 477250 -12.0858 -15.2578 -146.513 136.179 -112.421 -164.834 15.8585 -17.9263 -55.0873 ENERGY: 477250 2762.3823 12061.2273 6316.0253 252.8590 -122045.1867 1625.8735 729.5549 0.0000 30755.9715 -67541.2928 299.4970 -67327.7477 -67325.4058 298.7887 146.8703 183.9344 458517.4648 -59.1217 -59.8646 TCL: membrane dimensions at step 226300: {16.4533315367 -15.252929098} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 21124 22504 23266 23800 24538 25804 25921 26593 27235 27397 27916 28159 28291 28861 28984 30702 30945 32819 34717 36642 40900 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 4996 5200 5323 5662 9855 9906 9939 10350 10461 10545 10590 10596 10680 10698 10818 10821 14949 14955 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19123 19147 19333 19387 19411 19450 19609 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 38086 38233 38497 38833 39643 39694 39895 43138 43627 43858 45094 45250 45253 45439 TCL: Reassign waters to push at step: 226300 PRESSURE: 477300 -185.239 207.509 119.502 108.585 -46.3901 185.402 13.919 -149.897 -229.072 GPRESSURE: 477300 -14.7421 151.91 122.717 140.443 -226.62 104.205 38.3288 31.5336 -191.725 PRESSAVG: 477300 -47.4306 18.8862 -29.5458 -7.1587 -1.11135 96.9617 70.701 -104.544 109.588 GPRESSAVG: 477300 -44.246 20.258 -30.7331 -16.4916 -7.68001 102.417 73.2112 -100.134 109.147 ENERGY: 477300 2688.8803 12092.7158 6334.5145 256.2979 -121948.0314 1612.7301 690.5252 0.0000 30705.5331 -67566.8345 299.0059 -67352.8247 -67351.1957 299.5648 -153.5672 -144.3624 458858.3082 20.3488 19.0737 PRESSURE: 477350 -98.4137 90.6501 55.6257 78.71 -470.811 340.723 -203.683 280.377 69.6387 GPRESSURE: 477350 -140.106 96.4792 145.845 170.327 -376.069 306.409 -166.798 153.026 88.7085 PRESSAVG: 477350 -44.0839 349.02 209.217 258.512 -78.0495 166.9 4.42713 -96.5938 48.6075 GPRESSAVG: 477350 -41.5792 344.82 200.192 267.102 -80.4589 157.091 3.02715 -96.2315 49.2404 ENERGY: 477350 2805.4056 12001.4751 6361.8411 243.5732 -122103.3921 1787.6436 702.8948 0.0000 30670.0754 -67530.4833 298.6606 -67314.7024 -67320.1115 299.1423 -166.5287 -142.4887 458249.9804 -24.5086 -24.2659 TCL: membrane dimensions at step 226400: {16.4163334434 -15.2122448068} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 21124 22504 23266 23800 24538 25804 25921 26593 26977 27397 28159 28291 28861 28984 30702 30945 32819 34717 40900 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5200 5323 5662 9855 9906 9939 10350 10461 10545 10596 10680 10698 10818 10821 14949 15249 15288 15357 15387 15396 15471 15825 16068 16077 19000 19030 19060 19147 19333 19387 19411 19609 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37558 38086 38233 38497 38833 39643 39694 39895 43138 43627 43858 45094 45250 45253 45439 TCL: Reassign waters to push at step: 226400 PRESSURE: 477400 97.1229 285.704 -70.2485 576.573 304.806 -623.377 -230.516 -137.644 -31.6024 GPRESSURE: 477400 118.48 260.303 -26.9195 487.71 342.957 -557.493 -242.823 -78.0828 -32.4382 PRESSAVG: 477400 78.9046 182.515 178.62 334.513 71.4803 -78.3102 -62.4962 139.527 -83.5369 GPRESSAVG: 477400 76.3339 169.778 187.323 347.861 83.3049 -73.6096 -59.8438 128.427 -88.9924 ENERGY: 477400 2753.1428 12064.7613 6321.9842 228.3163 -122234.0796 1833.1141 698.5572 0.0000 30764.9227 -67569.2811 299.5842 -67354.0112 -67355.8668 299.6623 123.4422 142.9999 457246.5705 22.2827 23.5488 PRESSURE: 477450 343.586 -101.05 -71.3033 6.85676 -273.526 -698.67 10.5712 54.5388 130.146 GPRESSURE: 477450 437.523 69.9729 -77.9767 80.9312 -336.807 -716.715 -190.109 21.9265 180.213 PRESSAVG: 477450 -100.986 91.3662 -23.18 366.289 49.0713 -499.563 -42.8057 173.924 -18.9621 GPRESSAVG: 477450 -94.2094 102.047 -13.0753 349.265 39.3571 -507.768 -51.9352 182.738 -10.6779 ENERGY: 477450 2675.5888 12094.7664 6285.2498 261.5383 -122276.5775 1741.9248 714.4695 0.0000 30891.5607 -67611.4793 300.8174 -67395.4235 -67401.1321 300.1603 66.7352 93.6429 457472.3322 -23.6256 -21.8434 TCL: membrane dimensions at step 226500: {16.3709541445 -15.1453731919} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19981 20209 20485 20539 21124 22504 23800 24538 25804 25921 26512 26593 26977 27397 28159 28291 28861 28984 30702 30945 32819 34717 40900 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4654 4681 4702 4771 4777 4855 4948 5200 5323 5662 9855 9906 9939 10188 10350 10461 10509 10545 10596 10680 10698 10818 10821 14949 14955 15057 15066 15249 15288 15357 15387 15396 15471 15825 16068 16077 19030 19060 19147 19333 19411 19609 19633 19678 19744 19813 19834 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 36588 36657 36723 36850 37558 38086 38497 38833 39643 39694 43138 43627 43858 45094 45217 45250 45253 45439 TCL: Reassign waters to push at step: 226500 PRESSURE: 477500 -246.125 7.19954 -258.747 81.8145 -155.611 -870.692 -248.912 -290.054 -424.982 GPRESSURE: 477500 -124.829 -110.557 -258.488 124.141 -248.111 -761.552 -248.263 -312.833 -326.316 PRESSAVG: 477500 126.242 -105.981 -153.348 -73.1819 -105.23 -618.566 -64.4674 80.3548 19.014 GPRESSAVG: 477500 129.669 -112.543 -163.511 -68.0634 -104.794 -615.384 -65.659 79.6331 11.5263 TIMING: 477500 CPU: 6369.29, 0.0280132/step Wall: 6369.29, 0.0280132/step, 0.190645 hours remaining, 87766 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 477500 2779.7438 12029.3006 6320.2975 272.6106 -121926.8558 1467.4978 727.6725 0.0000 30738.0871 -67591.6458 299.3229 -67376.1432 -67380.5773 299.7458 -275.5725 -233.0855 457618.4835 13.3418 12.1339 PRESSURE: 477550 121.451 -221.99 187.67 40.8173 -202.197 -399.625 -23.7867 -195.502 92.3516 GPRESSURE: 477550 106.856 -103.743 194.426 -71.6419 -120.554 -437.158 -48.6013 -129.913 87.3744 PRESSAVG: 477550 -34.0547 -151.943 -126.046 64.1852 150.601 -290.287 -225.229 125.762 17.1457 GPRESSAVG: 477550 -41.3314 -149.624 -128.163 61.9982 157.41 -284.656 -211.504 134.943 19.6406 ENERGY: 477550 2738.2217 12040.3435 6293.9688 245.5377 -122159.4695 1599.4528 758.6421 0.0000 30870.4358 -67612.8670 300.6117 -67399.0207 -67393.8596 300.3546 3.8685 24.5590 457124.4603 44.5638 45.2399 TCL: membrane dimensions at step 226600: {16.3479943052 -15.125488833} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5482 5533 5827 5905 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20209 20485 20539 21124 22504 23800 24538 25804 25921 26512 26593 27235 27397 28159 28291 28861 28984 30702 30945 32819 34717 40900 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4948 5200 5323 5554 5662 9855 9906 9939 10350 10461 10545 10590 10680 10698 10818 10821 14949 14955 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19123 19147 19333 19411 19609 19633 19678 19744 19813 19834 19861 20764 21346 22264 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 38086 38497 38833 39694 39895 39946 43138 43627 43858 45094 45250 45439 TCL: Reassign waters to push at step: 226600 PRESSURE: 477600 -67.0268 -166.274 147.077 121.916 124.871 63.9675 -26.333 -167.06 253.309 GPRESSURE: 477600 -38.7097 -70.1233 11.9226 19.3706 154.917 219.278 -10.2955 -297.92 229.847 PRESSAVG: 477600 -28.9904 -197.443 216.691 100.637 -101.279 25.5606 6.56642 -6.10866 -53.4563 GPRESSAVG: 477600 -29.8223 -193.24 217.482 86.9446 -102.776 18.1068 2.49423 -11.369 -51.3716 ENERGY: 477600 2726.8082 11997.0452 6348.8411 250.8174 -122218.5100 1806.4421 728.4142 0.0000 30685.4019 -67674.7399 298.8099 -67461.5834 -67453.9435 299.4181 103.7178 115.3514 456718.8732 -61.2419 -61.3232 PRESSURE: 477650 57.7604 41.3484 -367.683 507.661 -439.83 -39.366 -205.829 -370.708 206.513 GPRESSURE: 477650 186.907 95.5508 -544.998 669.767 -393.765 101.772 -2.08714 -292.098 181.054 PRESSAVG: 477650 -15.6066 -218.297 24.0403 182.353 10.5497 200.388 36.584 -106.107 55.2782 GPRESSAVG: 477650 -18.756 -227.534 13.4243 206.096 14.2522 191.54 38.2443 -102.567 52.9272 ENERGY: 477650 2745.1394 12023.0769 6332.9238 231.1780 -122207.9235 1658.1339 721.7081 0.0000 30815.8584 -67679.9050 300.0802 -67460.2343 -67476.8187 299.3473 -58.5187 -8.6013 456960.9041 16.7404 16.1411 TCL: membrane dimensions at step 226700: {16.3060913129 -15.1426994703} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 19126 19132 19300 19390 19981 20209 20485 20539 21124 22504 23266 23800 24538 25804 25921 26512 26977 27397 28291 28861 28984 30702 30945 32654 32819 34717 40900 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 5200 5554 5662 6079 9855 9906 9939 10350 10461 10545 10590 10596 10680 10698 10818 10821 14949 14955 15066 15249 15288 15387 15396 15471 15522 15825 16068 16077 19030 19060 19123 19147 19387 19411 19609 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 38086 38497 39643 39694 39895 39946 43138 43858 45094 45217 45250 45253 45439 TCL: Reassign waters to push at step: 226700 PRESSURE: 477700 17.098 61.8264 -34.8915 359.669 370.758 113.581 36.0435 -32.5078 -35.9165 GPRESSURE: 477700 162.796 212.243 5.15319 491.422 239.504 157.895 110.237 -61.7991 48.3489 PRESSAVG: 477700 -59.0687 -11.4242 -132.866 390.715 -19.9549 178.852 27.4205 -81.0639 -157.744 GPRESSAVG: 477700 -46.4175 4.76775 -125.077 393.627 -26.7078 192.954 32.92 -81.6213 -162.851 ENERGY: 477700 2727.4073 12067.4868 6319.0550 263.8284 -122202.7237 1765.0473 693.0203 0.0000 30761.1834 -67605.6951 299.5478 -67390.1991 -67389.5035 299.3153 117.3131 150.2163 456532.8652 -78.9224 -78.6588 PRESSURE: 477750 440.031 132.6 112.277 268.838 -103.319 192.004 1.84604 174.236 5.70407 GPRESSURE: 477750 331.03 11.6693 235.267 174.676 -26.2883 110.5 51.3235 56.2054 95.3015 PRESSAVG: 477750 75.1613 72.6706 92.7708 252.494 25.2287 -55.0839 48.5317 -112.166 8.88021 GPRESSAVG: 477750 63.8957 73.2671 105.604 240.535 30.9342 -64.9579 36.5072 -118.659 12.0937 ENERGY: 477750 2831.2074 12055.0882 6333.9654 273.9111 -122298.3559 1869.6877 726.5775 0.0000 30773.1270 -67434.7915 299.6641 -67216.5684 -67229.9834 300.3664 114.1388 133.3477 456359.9032 36.4234 35.6412 TCL: membrane dimensions at step 226800: {16.2927254798 -15.1374268798} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10275 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19390 19981 20209 20485 20539 21124 22504 23266 23800 24538 25804 25921 26512 26593 26977 27235 27397 28291 28861 30702 30945 32654 32819 34717 40900 40939 41710 42904 43003 45787 46000 46624 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5662 9855 9906 9939 10350 10461 10545 10590 10596 10680 10698 10818 10821 14949 14955 15066 15249 15288 15357 15387 15396 15471 15522 15825 16068 16077 19030 19060 19147 19387 19411 19609 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36988 37558 38086 38497 38833 39643 39694 39895 43138 43858 45094 45217 45250 45253 TCL: Reassign waters to push at step: 226800 PRESSURE: 477800 -201.065 -155.716 190.212 -54.0331 398.455 -154.455 -34.7417 96.2868 145.757 GPRESSURE: 477800 -173.065 -195.008 241.892 -22.7273 437.81 -184.079 -45.8662 161.861 142.01 PRESSAVG: 477800 -6.10753 22.787 129.462 154.182 -14.8651 -130.899 -97.8631 -36.2705 -89.7563 GPRESSAVG: 477800 -7.00247 20.6558 116.82 154.161 -15.8804 -125.719 -76.9634 -33.3621 -89.8104 ENERGY: 477800 2699.5867 11959.0157 6306.7973 258.2781 -122573.7196 2012.6581 737.0638 0.0000 31124.2446 -67476.0753 303.0832 -67260.9280 -67263.1637 300.9893 114.3824 135.5850 456931.3062 -36.9096 -37.5644 PRESSURE: 477850 -128.478 -129.875 172.651 -64.6271 -122.539 81.2465 65.4362 258.38 695.8 GPRESSURE: 477850 -97.9081 -103.943 218.208 76.794 -78.5683 56.8418 5.2602 155.811 676.292 PRESSAVG: 477850 -18.4145 -15.1736 156.842 88.9628 -5.25242 -32.174 -7.36739 180.829 70.5557 GPRESSAVG: 477850 -16.0452 -7.74399 155.162 91.2403 -1.64065 -31.3756 -6.54102 168.043 66.4263 ENERGY: 477850 2695.2656 12047.3831 6268.3891 238.8515 -121928.3985 1710.1849 718.9961 0.0000 30814.0372 -67435.2910 300.0625 -67219.0145 -67222.9628 300.6787 148.2610 166.6052 456772.0615 15.6296 16.2468 TCL: membrane dimensions at step 226900: {16.2887455771 -15.1854417704} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 20818 21124 22504 23266 23800 24538 25804 25921 26512 26977 27235 27397 28159 30702 30867 30945 32654 32819 34717 40900 40939 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5662 9855 9894 9906 9939 10098 10350 10461 10545 10590 10596 10680 10698 10818 10821 10896 14949 14955 15066 15249 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19000 19030 19060 19147 19333 19387 19411 19609 19633 19678 19744 19813 19834 19861 20764 21346 22264 22462 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36988 37558 38086 38497 38644 39643 39694 39895 43138 43858 45094 45217 45250 45253 TCL: Reassign waters to push at step: 226900 PRESSURE: 477900 -331.328 141.802 374.078 182.829 52.5857 18.8435 434.964 189.387 342.431 GPRESSURE: 477900 -161.653 61.0263 412.91 322.545 30.3995 -42.3722 196.074 372.474 308.354 PRESSAVG: 477900 -57.6933 122.994 78.233 183.281 -64.8118 -92.5463 63.4354 43.0474 -54.0078 GPRESSAVG: 477900 -55.8938 113.36 77.5892 191.988 -67.8415 -92.7266 46.5883 60.3027 -56.0061 ENERGY: 477900 2767.4409 12043.7860 6303.0569 243.6692 -122271.2919 1901.5861 722.4020 0.0000 30873.9254 -67415.4255 300.6457 -67199.7717 -67199.0748 300.1334 21.2293 59.0333 456909.5384 -58.8377 -59.9138 PRESSURE: 477950 -220.384 215.623 -127.459 263.327 -622.312 198.211 64.0076 255.275 502.261 GPRESSURE: 477950 -255.922 247.764 -137.004 205.832 -554.1 219.262 52.6038 318.441 528.943 PRESSAVG: 477950 4.6683 -61.4895 62.8758 -26.5208 3.19206 11.7619 176.745 122.981 46.3279 GPRESSAVG: 477950 5.35589 -54.2392 60.6717 -38.1339 3.92239 10.5298 191.577 116.532 47.9554 ENERGY: 477950 2764.5837 12085.6088 6251.3729 246.5058 -122080.6510 1791.6540 732.5460 0.0000 30813.2377 -67395.1422 300.0547 -67179.4848 -67177.8159 300.2626 -113.4786 -93.6929 456509.5991 18.0627 19.0779 TCL: membrane dimensions at step 227000: {16.2701837284 -15.1859827216} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15870 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 21124 22504 23266 23800 24538 25804 25921 26512 26977 27397 28291 30702 30867 30945 32654 32819 34717 40900 40939 41710 42904 43003 45787 46000 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5662 5809 9855 9894 9906 9939 10188 10350 10461 10545 10590 10596 10680 10698 10821 10896 14949 14955 15066 15249 15288 15357 15387 15396 15825 16026 16068 16077 19000 19030 19060 19147 19333 19387 19411 19450 19609 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38644 39643 39694 39895 39946 43138 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 227000 PRESSURE: 478000 -13.9158 132.682 99.279 190.214 -54.6671 -40.9916 309.659 -230.143 -64.8111 GPRESSURE: 478000 -131.205 42.9287 124.642 172.497 10.1374 -77.6948 238.83 -161.968 56.4064 PRESSAVG: 478000 -36.0614 -185.505 -215.359 -131.101 -3.82896 2.53335 -1.28056 -37.2348 -58.9669 GPRESSAVG: 478000 -37.2571 -181.895 -224.79 -133.815 3.95305 -0.012543 -10.7961 -39.5174 -56.4732 TIMING: 478000 CPU: 6383.33, 0.0280818/step Wall: 6383.33, 0.0280818/step, 0.187212 hours remaining, 87933 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 478000 2768.9754 12019.4421 6290.5648 254.6742 -122017.8839 1704.1859 729.4080 0.0000 30796.0902 -67454.5433 299.8877 -67239.7866 -67237.8424 300.2379 -44.4647 -21.5538 456490.1083 -32.9524 -29.9257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 478000 WRITING COORDINATES TO DCD FILE AT STEP 478000 WRITING COORDINATES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 478050 -273.927 75.8481 -198.386 61.5757 -396.55 348.891 -59.5094 72.1141 -291.097 GPRESSURE: 478050 -152.088 -73.7674 -255.011 -15.0755 -442.329 300.148 -18.6943 134.377 -250.843 PRESSAVG: 478050 -33.933 155.203 -241.502 169.479 -17.9585 366.244 -6.26531 92.1801 36.5401 GPRESSAVG: 478050 -34.4168 148.536 -229.493 169.565 -22.2108 373.7 -2.40008 87.4777 46.5198 ENERGY: 478050 2811.9934 11963.2010 6330.6459 250.8208 -122058.1120 1845.1768 726.4890 0.0000 30553.3305 -67576.4547 297.5238 -67358.7483 -67364.3234 300.0918 -320.5244 -281.7530 457385.6808 -5.1171 -3.3692 TCL: membrane dimensions at step 227100: {16.3063428195 -15.2036699387} TCL: Waters to push Up: 4453 4564 4594 4630 4834 4840 5056 5215 5218 5284 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 21124 22504 23266 23800 24538 25804 25921 26512 26977 27235 27397 28159 28291 28861 30702 30867 30945 32654 32819 34717 40900 41710 42904 43003 45787 46000 46624 46627 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5554 5662 9855 9906 9939 10188 10350 10461 10545 10590 10680 10698 10818 10821 10896 14949 14955 15066 15249 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19000 19030 19060 19147 19333 19387 19411 19450 19564 19609 19633 19678 19744 19834 19861 20764 21346 22264 22462 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38644 38815 39694 39895 39946 43138 43858 45094 45250 45253 46924 TCL: Reassign waters to push at step: 227100 PRESSURE: 478100 8.81352 44.7859 -15.552 158.541 -83.8785 -149.127 -170.927 -7.14088 -130.235 GPRESSURE: 478100 56.2924 41.3337 -63.4184 318.787 -76.7748 -28.7608 -98.1241 69.9581 -151.996 PRESSAVG: 478100 -44.1124 64.1017 -148.119 122.542 -10.6701 140.193 -181.722 66.6862 6.00766 GPRESSAVG: 478100 -38.863 63.2423 -147.916 117.876 -10.2538 146.076 -173.819 72.3931 -0.33167 ENERGY: 478100 2818.8351 11883.0147 6318.3426 251.1328 -122190.2187 1751.7854 717.3813 0.0000 30882.0750 -67567.6517 300.7250 -67350.2555 -67355.9526 300.5868 -68.4333 -57.4926 457508.7756 -16.2583 -16.4828 PRESSURE: 478150 93.1932 147.835 142.63 230.312 -185.095 -356.437 8.34674 238.634 380.708 GPRESSURE: 478150 91.6186 120.558 108.533 307.166 -95.2622 -478.649 82.6043 173.439 360.204 PRESSAVG: 478150 -67.4267 143.799 9.16519 244.023 -78.7611 -267.041 -186.737 169.445 -24.806 GPRESSAVG: 478150 -74.5066 155.856 15.0022 250.677 -74.2629 -277.324 -200.501 166.651 -26.1113 ENERGY: 478150 2723.4960 11960.3998 6304.1417 268.0942 -122165.4849 1925.0426 725.9939 0.0000 30746.4668 -67511.8500 299.4045 -67293.1540 -67305.0799 299.9052 96.2688 118.8535 457208.4671 -56.9979 -58.2936 TCL: membrane dimensions at step 227200: {16.3585842449 -15.2446021772} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5482 5533 5827 5905 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 21124 22504 23266 23800 24538 25804 25921 26512 26593 26977 27397 28159 28291 28861 28984 30702 30945 32654 32819 34717 40900 40939 41710 42904 43003 45787 46000 46624 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5323 5554 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10680 10698 10818 10821 14949 14955 15066 15249 15288 15357 15387 15396 15471 15792 15825 16026 16068 16077 19000 19030 19060 19123 19147 19333 19387 19411 19609 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36988 37558 38086 38497 38644 38815 39643 39694 39895 39946 39985 43138 43858 45094 45250 45253 46924 TCL: Reassign waters to push at step: 227200 PRESSURE: 478200 306.938 233.782 -148.204 173.411 266.916 -191.585 9.78544 -150.294 276.169 GPRESSURE: 478200 347.504 107.94 -25.7743 192.097 255.159 -141.739 141.316 -203.939 323.321 PRESSAVG: 478200 -26.635 102.443 24.4173 136.751 114.206 -378.353 51.8096 8.55526 -13.5342 GPRESSAVG: 478200 -22.5832 96.699 32.4783 133.791 115.9 -391.449 57.8737 4.10788 -23.3289 ENERGY: 478200 2762.7185 12029.4261 6309.3759 262.4524 -122221.8473 1817.4774 717.7772 0.0000 30859.8758 -67462.7440 300.5089 -67251.2689 -67237.2868 300.5178 283.3408 308.6616 457243.5585 24.6790 23.3293 PRESSURE: 478250 -33.8108 22.827 11.9332 -143.939 -121.864 -91.2828 126.454 -450.043 -271.807 GPRESSURE: 478250 26.4552 19.8985 -138.558 -156.723 -231.62 37.3059 67.8125 -380.646 -198.62 PRESSAVG: 478250 7.17271 55.8202 -223.543 -27.9358 35.2064 -35.7553 -14.6956 -236.386 -22.4574 GPRESSAVG: 478250 -3.3534 55.806 -240.825 -34.0293 28.6476 -36.7826 -12.3285 -238.128 -14.4605 ENERGY: 478250 2800.3886 11987.4156 6298.7965 261.7685 -121979.1196 1669.0608 744.0254 0.0000 30654.9148 -67562.7493 298.5130 -67347.5463 -67347.1176 299.5886 -142.4941 -134.5950 457511.4554 6.6405 3.6112 TCL: membrane dimensions at step 227300: {16.3469600606 -15.2930928182} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 21124 22504 23266 23800 24538 25804 25921 26512 26593 26977 27235 27397 28159 28861 28984 30702 30945 32654 34717 40900 40939 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5323 5554 5608 5662 9855 9906 9939 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 14949 15057 15066 15249 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19000 19030 19060 19123 19147 19333 19387 19411 19609 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38644 39643 39694 39895 39946 39985 40264 43138 43858 45094 45250 45253 46924 TCL: Reassign waters to push at step: 227300 PRESSURE: 478300 -286.996 156.374 147.778 236.801 -578.25 510.654 72.6356 13.8576 -50.388 GPRESSURE: 478300 -298.414 292.4 34.3509 161.255 -359.936 447.692 23.1334 78.426 -196.812 PRESSAVG: 478300 7.68552 36.0508 -186.456 -1.14782 -35.402 192.545 -208.803 -310.534 80.8548 GPRESSAVG: 478300 13.9888 26.1013 -189.994 18.6331 -22.386 200.311 -206.142 -312.602 65.1319 ENERGY: 478300 2767.8761 12100.9823 6316.0568 245.7511 -122100.0225 1795.3333 743.7681 0.0000 30689.8304 -67440.4243 298.8530 -67224.5528 -67227.8987 299.0323 -305.2115 -285.0537 457966.3615 17.7128 18.9116 PRESSURE: 478350 -434.337 -87.0891 121.558 -147.378 252.846 543.83 55.0881 306.879 -357.382 GPRESSURE: 478350 -397.911 -84.9052 5.80112 -38.747 189.088 601.79 127.377 280.36 -225.094 PRESSAVG: 478350 -30.215 154.665 116.039 176.16 21.3601 434.606 15.5589 24.3865 126.798 GPRESSAVG: 478350 -25.3567 158.126 121.827 176.66 16.3982 423.424 20.5347 34.8112 128.946 ENERGY: 478350 2778.0607 11969.9310 6313.7235 253.0634 -122265.1547 1865.0477 737.2011 0.0000 30935.3993 -67412.7279 301.2443 -67201.4142 -67188.0836 300.4316 -179.6243 -144.6393 458050.3759 39.3143 39.9958 TCL: membrane dimensions at step 227400: {16.3183243741 -15.2435625827} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5482 5533 5827 5905 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15870 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 21124 22084 22504 23266 23800 24538 25804 25921 26593 26977 27397 28291 28861 28984 30702 30945 32654 34717 40900 40939 41710 42904 43003 45787 46000 46624 46627 46963 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4771 4777 4855 5200 5323 5554 5608 5662 9855 9906 9939 10098 10350 10461 10509 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15357 15387 15396 15471 15522 15825 16026 16068 16077 19000 19030 19060 19123 19147 19333 19387 19411 19564 19609 19633 19678 19744 19813 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37099 37558 38086 38497 38644 39643 39694 39985 43627 43858 45094 45250 45253 46924 TCL: Reassign waters to push at step: 227400 PRESSURE: 478400 -76.9811 -164.295 210.051 -233.993 11.8818 522.011 130.752 554.349 168.02 GPRESSURE: 478400 -127.655 -236.036 170.396 -319.48 179.841 480.576 54.5384 682.297 84.3172 PRESSAVG: 478400 11.1722 -7.59697 140.462 -99.1588 -43.9823 395.662 52.3514 273.17 -73.6175 GPRESSAVG: 478400 1.62717 -5.08861 149.435 -104.417 -33.1582 396.316 46.1686 273.853 -74.9228 ENERGY: 478400 2699.7557 12184.8685 6349.2590 279.1040 -122191.3461 1774.9619 730.9490 0.0000 30774.7383 -67397.7097 299.6798 -67181.1962 -67186.3387 301.2027 34.3069 45.5011 458257.4367 -35.4759 -35.4846 PRESSURE: 478450 65.3545 132.297 45.4196 311.225 -28.8925 -86.2492 81.8892 101.731 8.94222 GPRESSURE: 478450 137.561 193 58.1269 306.167 -72.758 -77.3312 107.817 93.3941 126.2 PRESSAVG: 478450 -37.863 -16.8451 139.516 50.5748 -15.5533 232.142 91.8074 308.99 -86.6808 GPRESSAVG: 478450 -31.5425 -10.4637 128.076 47.6259 -17.1211 226.733 92.3646 309.256 -79.7274 ENERGY: 478450 2802.6856 12095.3390 6334.0267 254.6344 -122071.2843 1520.2782 729.2598 0.0000 30823.1570 -67511.9036 300.1513 -67292.9043 -67305.2550 300.2249 15.1347 63.6677 457114.1921 -46.6991 -42.7970 TCL: membrane dimensions at step 227500: {16.3172622568 -15.1807100796} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 21124 22084 22504 23266 23800 24538 25804 25921 26593 26977 27235 27397 28861 28984 30702 30867 30945 34717 36642 40900 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5323 5608 5662 9855 9906 9939 10350 10461 10545 10590 10596 10680 10698 10818 10821 14949 15057 15066 15249 15288 15357 15387 15396 15471 15522 16026 16068 16077 19030 19060 19123 19147 19333 19387 19411 19450 19609 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38644 39643 39694 39946 39985 40126 40264 43252 43858 45094 45250 45253 TCL: Reassign waters to push at step: 227500 PRESSURE: 478500 286.187 -262.194 -250.697 -71.9894 -486.061 -590.656 41.2654 -252.464 68.1876 GPRESSURE: 478500 329.698 -236.89 -253.008 25.4363 -364.83 -777.468 161.429 -119.415 19.7216 PRESSAVG: 478500 43.426 -207.019 -68.5296 -5.06825 6.18385 -345.914 141.743 -44.799 13.3454 GPRESSAVG: 478500 35.5696 -212.895 -70.4669 7.17773 6.16008 -344.167 148.08 -40.4912 25.3912 TIMING: 478500 CPU: 6397.33, 0.0280046/step Wall: 6397.33, 0.0280046/step, 0.182808 hours remaining, 87773 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 478500 2791.6482 12019.2321 6328.8261 258.1078 -122379.0355 1971.8536 722.7525 0.0000 30818.5925 -67468.0227 300.1068 -67253.0315 -67251.3517 300.6199 -43.8953 -5.1369 457009.6226 20.9851 22.3736 PRESSURE: 478550 -443.359 222.368 -280.684 501.731 -127.111 -21.8103 -28.1568 -167.19 -426.8 GPRESSURE: 478550 -387.524 162.181 -287.3 405.119 -38.6279 -109.69 26.0508 -253.786 -511.414 PRESSAVG: 478550 60.1518 -101.413 -244.183 112.425 -79.8919 -178.102 87.0856 -101.973 23.6096 GPRESSAVG: 478550 55.6491 -94.7198 -245.714 105.918 -75.9649 -170.237 89.9911 -106.756 11.5564 ENERGY: 478550 2818.9494 12128.0173 6327.8408 266.7337 -122516.9063 1801.5410 769.3588 0.0000 31076.3577 -67328.1077 302.6169 -67113.8641 -67107.7412 300.9162 -332.4232 -312.5219 456818.2755 1.2898 -2.9198 TCL: membrane dimensions at step 227600: {16.3056649922 -15.1662713016} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 21124 22084 22504 23266 23800 24538 25804 25921 26512 26593 26977 27235 27397 28861 28984 30702 30945 34717 40486 40900 42904 43003 45787 46000 46624 46627 46963 TCL: Waters to push Down: 4444 4462 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 5200 5323 5608 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 14949 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19147 19387 19411 19564 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 36988 37558 38086 38497 38644 38815 39694 39985 40264 43138 43858 45094 45250 45253 TCL: Reassign waters to push at step: 227600 PRESSURE: 478600 573.42 -87.6601 -292.681 118.895 442.641 -128.49 -298.82 -233.235 -150.455 GPRESSURE: 478600 703.208 -178.392 -262.34 58.8694 399.999 -86.3573 -218.029 -148.285 -121.303 PRESSAVG: 478600 21.7921 -84.7429 -237.995 205.068 46.8495 -99.0432 -132.696 -249.865 27.5938 GPRESSAVG: 478600 21.0527 -97.2723 -235.737 199.851 49.2279 -104.003 -131.726 -249.649 21.3931 ENERGY: 478600 2736.2524 12017.6972 6257.1515 244.0293 -122511.3626 2168.0411 727.3243 0.0000 30886.7502 -67474.1167 300.7706 -67259.8254 -67251.5305 301.6102 288.5354 327.3015 456526.6766 32.0785 30.5579 PRESSURE: 478650 -38.5522 106.447 -348.499 -30.7678 155.927 -31.2251 -431.091 -125.973 375.317 GPRESSURE: 478650 25.8825 29.1909 -424.503 -14.0308 96.4786 -37.0204 -353.316 -96.8674 432.23 PRESSAVG: 478650 2.41981 141.066 -265.002 200.633 -172.349 -84.6973 -357.705 -168.015 -100.949 GPRESSAVG: 478650 5.93544 147.424 -264.927 205.036 -178.665 -89.6502 -358.915 -168.992 -95.5264 ENERGY: 478650 2676.6423 12078.5781 6302.2459 253.7549 -122370.7892 1908.4960 718.1450 0.0000 30983.9511 -67448.9760 301.7171 -67232.5516 -67232.3056 300.5653 164.2306 184.8636 457100.3136 -90.2928 -89.4187 TCL: membrane dimensions at step 227700: {16.3045980126 -15.1603762021} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20539 20644 21124 22084 22504 23266 23800 24538 25804 25921 26593 27397 28861 30702 30867 30945 34717 40900 42904 43003 45787 46000 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 5200 5608 5662 9855 9906 9939 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 14949 14955 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19123 19147 19387 19411 19564 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 34726 34732 36588 36657 36723 36988 37558 38086 38497 38644 39694 39895 39985 40264 43138 43858 45094 45250 45253 TCL: Reassign waters to push at step: 227700 PRESSURE: 478700 -281.03 -93.4412 115.315 -184.601 229.863 -89.729 -158.238 -41.556 -325.264 GPRESSURE: 478700 -129.552 -151.883 182.977 -198.321 201.908 -102.373 -331.938 9.46009 -396.991 PRESSAVG: 478700 57.3878 202.135 -171.541 45.5079 50.5503 39.378 -327.913 50.6775 -52.8501 GPRESSAVG: 478700 54.2548 196.076 -177.269 50.4062 43.1949 39.6895 -333.654 54.6396 -51.7364 ENERGY: 478700 2831.0306 11981.0939 6321.4725 265.5023 -122208.3571 1788.8228 757.2498 0.0000 30960.4589 -67302.7263 301.4883 -67089.5609 -67077.1861 301.3588 -125.4771 -108.2117 457343.7270 18.3627 15.2378 PRESSURE: 478750 -201.691 398.597 315.283 581.502 34.157 161.971 203.912 303.839 -29.732 GPRESSURE: 478750 -110.613 312.58 164.806 598.751 67.7668 273.047 183.639 224.92 -151.34 PRESSAVG: 478750 -34.7768 105.763 16.5077 123.275 28.8899 -2.90222 -180.032 15.0778 44.045 GPRESSAVG: 478750 -36.4051 122.33 24.9557 118.241 33.7042 -6.33923 -191.041 18.5683 39.067 ENERGY: 478750 2717.6500 12015.9242 6337.9939 243.2835 -122148.4154 1747.7623 744.0310 0.0000 31053.1571 -67288.6135 302.3910 -67071.4190 -67074.7723 300.8679 -65.7554 -64.7286 457691.6162 12.7193 12.1220 TCL: membrane dimensions at step 227800: {16.3199549143 -15.1681919213} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20644 21124 22084 22504 23266 23800 24538 25804 25921 26593 26977 27235 27397 28291 28861 30867 30945 34717 40900 41710 42904 43003 45787 46000 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10188 10350 10461 10545 10596 10680 10698 10818 14949 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19123 19147 19333 19387 19411 19450 19564 19633 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36988 37252 37558 38086 38233 38497 38644 38815 39694 39895 39985 40126 40264 43138 43858 45094 45250 45253 TCL: Reassign waters to push at step: 227800 PRESSURE: 478800 -93.4556 -256.886 122.385 117.739 155.637 12.2477 222.962 368.989 -80.1475 GPRESSURE: 478800 89.0377 -266.72 20.8645 81.8235 133.769 108.322 309.765 306.029 -146.624 PRESSAVG: 478800 35.5217 18.7545 165.68 318.585 -18.8489 -117.617 174.23 211.31 1.88852 GPRESSAVG: 478800 33.7132 7.1803 165.023 331.009 -19.2733 -112.554 176.269 208.112 -0.612032 ENERGY: 478800 2766.9030 12102.2177 6311.7494 260.7270 -122136.4946 1630.6506 751.9831 0.0000 30927.6577 -67384.6062 301.1689 -67168.4543 -67166.9032 301.8245 -5.9886 25.3944 457378.5825 6.1871 4.6093 PRESSURE: 478850 -192.139 117.099 518.305 35.8378 -443.555 -124.624 564.876 14.8235 -660.001 GPRESSURE: 478850 -281.935 -52.2886 564.573 40.4124 -357.675 -192.892 660.309 -45.0563 -582.815 PRESSAVG: 478850 -42.4538 -38.4956 228.985 169.452 -21.5854 -189.991 368.623 65.3454 53.2298 GPRESSAVG: 478850 -43.8925 -41.0251 227.905 163.022 -27.5645 -195.026 378.444 54.9824 57.9707 ENERGY: 478850 2768.6100 12118.6787 6292.2606 262.8992 -122036.4861 1581.5821 741.4937 0.0000 30835.8999 -67435.0620 300.2754 -67219.2226 -67218.6845 300.2544 -431.8983 -407.4750 457970.9901 -3.6031 -4.4955 TCL: membrane dimensions at step 227900: {16.3237502851 -15.201274303} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5056 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19981 20209 20644 21124 22084 22504 23266 23800 24538 25804 25921 26593 26977 27235 27397 28291 28861 28984 30702 30867 30945 34717 40900 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10350 10461 10545 10590 10596 10680 10698 10818 10821 14949 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19123 19147 19411 19564 19609 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 26497 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38497 38644 38677 39643 39694 39946 39985 40264 43138 43858 45094 45250 45253 45439 46924 TCL: Reassign waters to push at step: 227900 PRESSURE: 478900 37.639 350.604 -221.073 162.72 -169.977 -196.881 -306.163 -147.073 -300.495 GPRESSURE: 478900 -71.194 403.982 -437.336 177.598 -175.292 -156.305 -205.323 -116.683 -138.052 PRESSAVG: 478900 26.3996 247.698 190.292 80.1829 -53.477 -80.3333 157.423 23.6935 -104.964 GPRESSAVG: 478900 21.8865 247.564 184.06 78.474 -51.1895 -74.4937 153.98 24.7184 -106.154 ENERGY: 478900 2831.8944 12106.5803 6289.0810 245.6102 -122000.7279 1641.5445 719.1005 0.0000 30855.1723 -67311.7445 300.4630 -67095.2366 -67097.7394 300.2991 -144.2777 -128.1795 457583.1049 -44.0137 -45.1523 PRESSURE: 478950 -61.5509 -5.12425 -131.928 21.6445 -114.018 -191.726 -247.16 -313.94 -147.189 GPRESSURE: 478950 56.9542 -3.33837 -62.5829 179.754 -162.099 -92.1713 -364.556 -355.647 -178.6 PRESSAVG: 478950 22.4518 185.28 -139.309 59.8202 3.45345 -171.185 -227.468 -153.461 146.548 GPRESSAVG: 478950 15.3388 194.588 -141.845 53.0179 -0.340304 -178.385 -221.004 -145.227 150.905 ENERGY: 478950 2759.7747 12159.1975 6365.5213 263.6670 -122211.0725 1681.0725 738.9201 0.0000 30838.7491 -67404.1703 300.3031 -67185.1849 -67193.6227 300.8899 -107.5859 -94.5816 456864.0434 57.4844 55.3013 TCL: membrane dimensions at step 228000: {16.3355427344 -15.2042433747} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5020 5215 5218 5284 5416 5482 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16086 16215 16221 16227 19126 19132 19300 19981 20209 20485 21124 22504 23266 23800 24538 25804 25921 26593 26977 27397 28861 28984 30702 30867 30945 34717 40900 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10350 10461 10545 10590 10596 10680 10698 10818 10821 14949 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19411 19564 19609 19633 19678 19744 19834 19861 20764 21346 22315 22462 23392 24979 26110 26497 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38233 38497 38644 39643 39694 39985 43138 43627 43858 45094 45217 45250 45253 46897 46924 TCL: Reassign waters to push at step: 228000 WRITING COORDINATES TO DCD FILE AT STEP 479000 WRITING COORDINATES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 479000 -95.8955 81.1093 -249.112 431.363 -471.892 359.244 -264.054 -14.7847 -204.466 GPRESSURE: 479000 -20.0269 73.4425 -142.557 421.27 -407.008 285.91 -327.811 -52.8292 -270.469 PRESSAVG: 479000 -19.6369 31.9796 -193.44 208.383 9.81993 159.617 -285.574 -128.419 32.0334 GPRESSAVG: 479000 -16.4449 36.397 -180.644 198.639 12.005 157.757 -286.892 -131.926 25.9271 TIMING: 479000 CPU: 6411.32, 0.0279738/step Wall: 6411.32, 0.0279738/step, 0.178721 hours remaining, 88054 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 479000 2780.2876 12088.7673 6281.8392 244.4854 -121808.6681 1444.2229 721.3992 0.0000 30763.8783 -67483.7882 299.5740 -67266.8978 -67268.0776 299.5268 -257.4179 -232.5012 457301.5609 7.4055 7.1624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 479000 PRESSURE: 479050 218.753 -420.512 -254.253 70.2482 153.551 299.262 -284.153 220.922 -296.553 GPRESSURE: 479050 252.602 -392.101 -273.654 158.592 43.5443 172.422 -281.191 190.516 -163.974 PRESSAVG: 479050 -76.9838 -120.831 -212.137 342.512 -40.7603 293.301 -258.605 81.365 -83.9464 GPRESSAVG: 479050 -79.3036 -123.3 -203.957 356.483 -43.5363 284.888 -256.21 85.3077 -84.3769 ENERGY: 479050 2765.1537 12054.0832 6274.5224 243.8727 -122529.2791 1946.3951 740.4659 0.0000 30942.1861 -67562.6000 301.3104 -67348.1540 -67341.6657 299.8640 25.2502 44.0573 456628.4527 -67.2302 -69.0723 TCL: membrane dimensions at step 228100: {16.3125062883 -15.1635424742} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5020 5086 5215 5218 5284 5482 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19300 19981 20209 20485 20539 20644 21124 22504 23266 23800 24538 25804 25921 26593 26977 27397 27916 28861 28984 30702 30945 34717 36642 40900 40939 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 5200 5608 5662 9855 9906 9939 10350 10461 10545 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19147 19411 19633 19678 19744 19813 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36988 37099 37252 37558 38086 38497 38644 38833 39643 39694 39946 39985 43138 43858 45094 45250 45253 46924 TCL: Reassign waters to push at step: 228100 PRESSURE: 479100 -142.185 -196.965 124.076 204.316 -635.811 -234.358 143.258 -80.1183 45.9913 GPRESSURE: 479100 -63.7739 -260.709 147.399 183.68 -505.598 -256.049 207.347 -7.03745 -58.659 PRESSAVG: 479100 81.9426 -260.215 72.977 162.611 52.7172 -72.9411 67.7489 -7.44421 -90.2102 GPRESSAVG: 479100 85.9118 -259.78 66.2736 158.509 45.8531 -66.9947 70.5799 -12.6163 -86.2062 ENERGY: 479100 2808.2940 12086.6303 6294.2875 248.0464 -122282.0134 1699.8148 720.0287 0.0000 30896.0113 -67528.9004 300.8607 -67314.1380 -67309.7002 301.0163 -244.0013 -209.3437 456915.1201 14.8165 15.1862 PRESSURE: 479150 -375.085 -330.975 341.463 -191.72 -91.5108 -143.663 388.067 22.9277 -736.015 GPRESSURE: 479150 -373.745 -258.552 296.626 -193.551 -110.641 -166.415 252.62 -55.4847 -613.06 PRESSAVG: 479150 -26.4711 -259.606 203.025 18.1166 -30.3875 -246.159 265.885 -96.4332 88.733 GPRESSAVG: 479150 -25.5533 -246.58 199.242 12.8402 -28.5452 -239.215 267.547 -98.2428 80.3203 ENERGY: 479150 2808.4291 12106.7222 6356.4598 248.6184 -122176.1330 1655.3605 759.5617 0.0000 30779.1283 -67461.8531 299.7225 -67245.5353 -67249.0726 300.6857 -400.8701 -365.8155 457339.7484 10.6248 8.7406 TCL: membrane dimensions at step 228200: {16.285809435 -15.1233578632} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 21124 22084 22504 23266 23800 24538 25804 25921 26593 27235 27397 27916 28861 28984 30702 30945 34717 40486 40810 40900 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 5200 5608 5662 9855 9906 9939 10188 10350 10461 10545 10596 10680 10698 10818 10821 14949 15066 15249 15288 15357 15387 15471 15825 16026 16068 16077 19000 19030 19060 19147 19387 19411 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37252 38086 38497 38644 38833 39643 39694 39946 43138 43858 45094 45217 45250 45253 45439 46924 TCL: Reassign waters to push at step: 228200 PRESSURE: 479200 -167.281 -9.30702 286.564 -149.084 103.97 -89.9783 266.435 77.4624 148.374 GPRESSURE: 479200 -159.653 -104.595 306.935 -70.8894 165.958 -97.2332 118.857 -71.1146 147.39 PRESSAVG: 479200 -104.344 -150.341 260.944 -171.622 47.1922 -113.036 285.314 83.4031 61.6101 GPRESSAVG: 479200 -108.742 -158.059 262.355 -172.868 46.7599 -128.271 273.152 91.1564 71.1283 ENERGY: 479200 2771.5604 12164.3131 6323.7845 246.4628 -122123.5231 1787.1060 736.1967 0.0000 30764.3958 -67329.7038 299.5791 -67114.5911 -67114.3319 301.5603 28.3544 51.2315 456896.8910 1.4860 3.0488 PRESSURE: 479250 -254.323 143.442 -139.235 5.45663 265.948 -303.272 65.0675 -145.262 233.076 GPRESSURE: 479250 -77.0945 83.4789 -187.608 98.8423 294.6 -131.406 -20.7867 -72.7822 67.5433 PRESSAVG: 479250 11.8263 177.61 109.748 -9.30347 -83.849 -42.0469 137.302 44.8409 -88.9322 GPRESSAVG: 479250 15.3227 182.925 118.439 -8.76483 -79.2179 -26.4885 142.509 48.8714 -99.1657 ENERGY: 479250 2768.4634 12091.0255 6313.7695 255.0444 -122224.7972 1616.6963 728.8781 0.0000 30989.9441 -67460.9758 301.7754 -67244.8894 -67245.4161 300.2269 81.5673 95.0161 457407.2514 -53.6516 -54.3536 TCL: membrane dimensions at step 228300: {16.3175377933 -15.1466302051} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 21124 22084 22504 23266 23800 24538 25804 25921 26593 26977 27235 28291 28984 30702 30945 34717 40486 40900 40939 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10188 10350 10461 10509 10545 10596 10680 10698 10818 10821 14949 15066 15249 15288 15357 15387 15471 15825 16026 16068 16077 19030 19060 19147 19411 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37099 37252 38086 38233 38497 38644 38833 39643 39694 43138 43858 45094 45217 45250 45253 46924 TCL: Reassign waters to push at step: 228300 PRESSURE: 479300 -553.263 486.107 -335.09 683.108 -439.183 -388.327 -178.488 -153.669 -146.172 GPRESSURE: 479300 -497.927 434.031 -451.706 608.536 -356.516 -405.361 -221.112 -114.804 -234.681 PRESSAVG: 479300 -137.768 134.704 -288.213 121.249 23.5664 -92.4359 -64.1786 119.037 63.275 GPRESSAVG: 479300 -128.435 125.473 -293.422 130.554 16.915 -90.7896 -52.1825 119.856 58.6049 ENERGY: 479300 2803.4757 12005.9379 6343.8714 266.8191 -121891.7502 1491.9155 756.3312 0.0000 30838.2655 -67385.1338 300.2984 -67165.0116 -67180.8179 300.2248 -379.5392 -363.0411 458014.2122 -16.9754 -17.6382 PRESSURE: 479350 219.651 -103.556 114.985 172.696 -132.971 -217.941 83.8512 32.3903 -237.11 GPRESSURE: 479350 169.525 13.9776 96.5207 21.7227 19.578 -204.076 -98.5879 -40.6403 -309.341 PRESSAVG: 479350 60.6919 40.6362 -134.575 347.668 1.1006 -262.544 -72.6806 17.2801 89.9884 GPRESSAVG: 479350 43.0545 56.5224 -128.142 333.547 9.17513 -259.54 -88.0492 2.2842 99.2135 ENERGY: 479350 2770.2144 12024.6213 6389.2903 253.4779 -122127.8575 1703.8331 735.1015 0.0000 30825.5500 -67425.7690 300.1746 -67210.8237 -67205.8983 300.5500 -50.1434 -40.0794 457284.4724 50.5936 50.4811 LDB: TIME 6431.45 LOAD: AVG 2.60682 MAX 2.7279 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691801 LDB: TIME 6431.45 LOAD: AVG 2.60682 MAX 2.65881 PROXIES: TOTAL 457 MAXPE 9 MAXPATCH 9 Refine 0.691801 TCL: membrane dimensions at step 228400: {16.3020004936 -15.1450108926} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 19126 19132 19300 19390 19981 20209 20485 20539 20644 21124 22084 22504 23266 23773 23800 24538 25804 25921 26512 26593 26977 27397 28984 30702 30945 34717 40486 40900 40939 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10188 10350 10461 10545 10596 10680 10698 10818 10821 14949 14955 15066 15249 15288 15357 15387 15471 15825 16026 16068 16077 19030 19060 19147 19387 19411 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38233 38497 38644 38833 39643 43138 43858 45094 45217 45244 45250 45253 46924 TCL: Reassign waters to push at step: 228400 PRESSURE: 479400 264.025 14.7161 -123.988 -78.7711 -67.6288 -44.4576 -160.176 65.7607 -445.76 GPRESSURE: 479400 358.362 -56.6119 7.31556 -145.316 -59.0621 16.3802 -157.578 47.3037 -463.229 PRESSAVG: 479400 -67.7357 -52.0001 173.692 14.4722 -52.0637 -182.9 121.594 39.0601 -59.7582 GPRESSAVG: 479400 -66.97 -64.6492 170.058 24.7646 -52.8118 -178.23 131.354 45.5343 -66.5805 ENERGY: 479400 2747.5600 12224.3088 6286.4326 262.8435 -122008.2420 1470.2390 762.8721 0.0000 30851.8931 -67402.0929 300.4311 -67185.5830 -67186.0050 300.5758 -83.1212 -54.6431 457586.6863 -59.8525 -62.1207 PRESSURE: 479450 748.636 110.773 173.283 161.377 -23.2189 167.588 -50.615 121.432 0.0914145 GPRESSURE: 479450 679.542 189.71 232.929 203.255 70.9703 52.5024 35.7696 116.569 57.4537 PRESSAVG: 479450 115.026 23.9197 45.5457 -1.74759 35.8318 137.465 -30.1922 150.141 -17.1063 GPRESSAVG: 479450 119.451 25.1475 49.9714 -4.56297 31.3095 129.819 -29.5366 152.212 -15.4312 ENERGY: 479450 2722.4537 12097.1856 6337.3152 257.0685 -122072.5565 1704.6582 735.6891 0.0000 30704.4797 -67513.7065 298.9956 -67299.2588 -67294.2961 300.5148 241.8363 269.3220 456984.5242 44.5838 45.1098 TCL: membrane dimensions at step 228500: {16.3412266348 -15.1632034635} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20209 20485 20539 20644 21124 22504 23266 23452 23800 24538 25804 25921 26512 26593 26977 27235 27397 30702 30945 32819 34717 40900 40939 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 5200 5662 9855 9906 9939 10188 10350 10461 10509 10545 10596 10680 10698 10821 14949 15066 15249 15288 15357 15387 15471 15825 16026 16068 16077 19000 19030 19060 19147 19333 19411 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38233 38497 38644 38677 38833 39643 43138 43627 43858 45094 45217 45250 45253 46924 TCL: Reassign waters to push at step: 228500 PRESSURE: 479500 -198.073 -41.6949 309.941 -1.89149 79.0758 270.329 174.817 107.024 98.1621 GPRESSURE: 479500 -57.8222 18.6774 263.065 -210.851 -4.00932 462.753 161.638 -4.45384 136.11 PRESSAVG: 479500 14.3138 -58.7699 211.4 -44.4396 89.7303 276.031 9.39951 177.17 -45.1185 GPRESSAVG: 479500 12.6033 -55.445 211.411 -40.6736 86.3805 274.15 7.35188 177.927 -42.0824 TIMING: 479500 CPU: 6425.35, 0.0280531/step Wall: 6425.35, 0.0280531/step, 0.175332 hours remaining, 87771 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 479500 2782.9699 12088.2974 6336.5435 250.3447 -122089.3722 1571.6150 734.5250 0.0000 30721.0912 -67603.9854 299.1574 -67386.5086 -67391.9116 299.4276 -6.9451 24.7593 456912.0610 19.6418 18.9671 PRESSURE: 479550 -198.683 40.7638 -270.652 203.243 -478.822 478.98 -317.04 131.358 245.467 GPRESSURE: 479550 -256.541 100.883 -386.458 169.04 -453.604 434.149 -248.049 108.743 357.941 PRESSAVG: 479550 -1.79087 165.98 -74.9355 266.159 49.7111 271.83 -89.4142 11.5335 56.2663 GPRESSAVG: 479550 -2.94953 170.109 -82.9719 267.219 46.0096 276.899 -80.7732 20.8016 57.6682 ENERGY: 479550 2756.7058 11938.3639 6364.4981 247.6946 -122258.1882 1800.8682 723.1074 0.0000 30854.2201 -67572.7302 300.4538 -67360.1838 -67349.7582 299.5413 -144.0126 -117.4014 457185.2086 34.7288 33.5761 TCL: membrane dimensions at step 228600: {16.312190002 -15.136287595} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5482 5533 5737 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20209 20644 21124 22504 23266 23452 23800 24538 25804 25921 26512 26593 26704 26977 27235 27397 30702 30945 32819 34717 40486 40900 40939 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10350 10461 10509 10545 10596 10680 10698 10821 14949 15066 15249 15288 15357 15387 15396 15825 16026 16068 16077 19000 19030 19060 19147 19411 19450 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38233 38497 38644 39643 40264 43138 43627 43858 45094 45217 45244 45250 45253 45439 46924 TCL: Reassign waters to push at step: 228600 PRESSURE: 479600 -225.311 159.192 -209.886 483.558 -188.414 40.6876 -336.695 -170.709 677.297 GPRESSURE: 479600 -159.364 91.5346 -32.2323 467.703 -154.773 -44.3468 -413.175 -234.675 624.673 PRESSAVG: 479600 74.515 -95.3487 -103.192 120.411 -48.7849 341.215 -225.18 47.9696 -6.13435 GPRESSAVG: 479600 74.3863 -91.0353 -89.5496 121.977 -44.6789 335.441 -245.678 46.887 -12.3498 ENERGY: 479600 2733.6916 11981.9569 6309.3999 255.7137 -122242.1188 1755.4385 737.9721 0.0000 30760.2271 -67707.7190 299.5385 -67493.3852 -67491.0051 299.6195 87.8572 103.5121 457081.7306 6.5319 5.7859 PRESSURE: 479650 4.57624 -13.2086 183.789 348.335 -104.945 241.102 378.016 -25.5716 69.4574 GPRESSURE: 479650 13.8445 -25.2017 22.5691 249.059 -148.523 316.459 293.498 15.5474 136.039 PRESSAVG: 479650 104.668 -102.85 -79.5729 230.663 -120.483 246.733 -34.7842 -10.6215 39.1204 GPRESSAVG: 479650 108.196 -109.94 -93.3981 223.331 -123.891 259.537 -24.6982 -16.3021 33.524 ENERGY: 479650 2794.8604 12019.4412 6312.3028 237.4468 -122418.0249 1677.5518 725.8304 0.0000 30777.1043 -67873.4872 299.7028 -67660.0595 -67654.9319 299.4339 -10.3039 0.4535 456290.9957 7.7686 5.9429 TCL: membrane dimensions at step 228700: {16.2986196744 -15.12814069} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20209 20644 21124 23266 23452 23800 24538 25804 25921 26512 26593 26704 26977 27235 27397 28291 28861 30702 30945 32819 34717 40486 40900 41710 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5608 5662 9855 9906 9939 10188 10350 10461 10509 10545 10596 10680 10698 14949 15057 15066 15249 15288 15357 15387 15825 16026 16068 16077 19000 19030 19060 19147 19387 19411 19450 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38233 38497 38644 38833 39643 40264 43138 43858 45094 45217 45250 45253 45439 46897 46924 TCL: Reassign waters to push at step: 228700 PRESSURE: 479700 -360.859 23.3482 -178.558 202.87 -403.521 229.314 326.003 45.1 -307.33 GPRESSURE: 479700 -314.565 68.1642 -6.63464 205.783 -384.069 103.289 314.198 25.978 -335.01 PRESSAVG: 479700 -38.7672 -124.437 -173.277 136.927 26.9669 266.69 246.041 -33.1207 -39.2975 GPRESSAVG: 479700 -36.9623 -126.542 -165.118 150.382 21.3202 257.632 240.747 -36.6724 -35.8869 ENERGY: 479700 2785.9737 11896.5186 6315.0647 241.2714 -122166.9228 1591.4858 747.2631 0.0000 30790.5817 -67798.7638 299.8341 -67585.8479 -67582.3811 298.9863 -357.2367 -344.5478 456609.7643 -17.0326 -17.1763 PRESSURE: 479750 -231.803 -69.9911 200.022 -72.7625 530.651 -296.199 332.967 -272.363 313.074 GPRESSURE: 479750 -35.5734 -180.597 287.826 -269.908 470.72 -334.092 312.315 -95.8228 299.753 PRESSAVG: 479750 45.1735 -150.736 -12.7663 -59.8858 68.6272 1.27691 366.655 -63.8723 -2.7086 GPRESSAVG: 479750 43.5294 -156.165 -17.966 -61.3289 73.3645 12.4781 377.041 -62.4084 -2.00949 ENERGY: 479750 2745.9033 11978.9246 6343.8237 246.1568 -122776.1378 2069.1059 753.5824 0.0000 30787.0933 -67851.5478 299.8001 -67639.8600 -67629.6270 299.6612 203.9741 244.9668 455487.1501 37.0307 38.2948 TCL: membrane dimensions at step 228800: {16.3362049719 -15.1789422136} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5275 5284 5416 5482 5533 5737 5827 5905 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19711 19981 20209 20485 20644 21124 23266 23452 23800 24538 25804 25921 26512 26704 26977 27235 28861 30702 30867 30945 32819 34717 36642 40486 40900 40939 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10188 10350 10461 10509 10545 10596 10680 10698 10818 10821 14949 14955 15057 15249 15288 15357 15387 15396 15825 16026 16068 16077 19030 19060 19147 19333 19411 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38233 38497 38644 39643 39694 39895 40264 43138 43858 45094 45250 45253 46924 TCL: Reassign waters to push at step: 228800 PRESSURE: 479800 116.2 388.87 -111.359 302.052 -370.066 -96.9798 -341.115 21.3257 -443.102 GPRESSURE: 479800 74.0611 408.078 -69.8803 298.087 -295.608 -47.9036 -301.45 -11.3675 -376.73 PRESSAVG: 479800 -35.628 2.32455 38.5125 -92.2633 62.1898 -125.449 -28.3518 -47.8208 6.30688 GPRESSAVG: 479800 -33.3855 3.564 46.4069 -100.454 58.5964 -116.823 -32.2737 -45.4295 10.9669 ENERGY: 479800 2798.5564 12062.6122 6339.8173 240.8660 -122174.8296 1540.0429 725.4707 0.0000 30678.6266 -67788.8374 298.7439 -67574.2029 -67580.5959 299.1918 -232.3227 -199.4256 455933.4377 10.9562 12.0593 PRESSURE: 479850 -581.985 -69.0914 114.901 -104.74 -245.464 -187.778 -240.069 -14.5588 -140.28 GPRESSURE: 479850 -571.004 -67.5455 20.2422 -56.1964 -216.516 -236.474 -340.259 128.414 -108.906 PRESSAVG: 479850 -81.5034 -7.23373 -24.1112 -72.4138 37.5099 -193.948 -336.874 -53.3655 168.532 GPRESSAVG: 479850 -81.3945 1.91586 -33.9704 -57.4922 42.9557 -199.423 -331.763 -53.4383 169.616 ENERGY: 479850 2785.2415 11950.4518 6320.7941 240.4941 -122168.2585 1648.2330 729.8267 0.0000 30777.5443 -67715.6731 299.7071 -67504.7186 -67493.2440 299.5377 -322.5764 -298.8085 456866.8336 41.5127 43.7256 TCL: membrane dimensions at step 228900: {16.3688355534 -15.1738629272} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5737 5827 5905 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20644 21124 23266 23452 23800 24538 25804 25921 26512 26593 26704 26977 27235 28861 28984 30702 30867 30945 32819 34717 40486 40810 40900 41710 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10188 10350 10461 10545 10596 10680 10698 10818 10821 14949 15057 15066 15249 15288 15357 15387 15825 16026 16068 19030 19060 19147 19387 19411 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38497 39694 39895 40264 43138 43858 45094 45250 TCL: Reassign waters to push at step: 228900 PRESSURE: 479900 -358.886 432.426 14.2426 551.96 -103.04 343.161 18.3728 107.497 -28.9574 GPRESSURE: 479900 -204.045 227.145 39.3257 382.576 -163.284 230.216 128.157 97.7299 -93.4553 PRESSAVG: 479900 13.6706 105.915 -27.8733 152.947 -8.28245 53.6957 -228.247 62.1032 -15.3981 GPRESSAVG: 479900 19.9933 91.6329 -29.3771 148.331 -14.5781 51.6979 -231.95 69.7441 -12.913 ENERGY: 479900 2821.1434 12008.4073 6273.3642 238.7508 -122499.1947 1988.9904 727.2233 0.0000 30853.9626 -67587.3527 300.4513 -67374.2374 -67371.1619 299.6556 -163.6278 -153.5948 456595.7240 -3.3367 -2.4993 PRESSURE: 479950 -262.745 -173.594 -341.654 -45.8968 329.754 606.587 -87.6927 178.59 -162.805 GPRESSURE: 479950 -243.834 -154.695 -331.692 -54.9816 368.522 538.895 -164.372 30.9851 -193.886 PRESSAVG: 479950 61.9845 -0.779484 -115.628 104.277 66.2293 342.149 56.2744 -81.7244 -32.069 GPRESSAVG: 479950 58.7054 2.05675 -108.971 89.7956 68.5716 341.875 58.692 -80.9972 -32.4254 ENERGY: 479950 2803.4814 12060.9612 6303.3145 214.9624 -122264.6751 1783.9285 728.1240 0.0000 30762.5994 -67607.3036 299.5616 -67394.2075 -67391.4778 299.9820 -31.9322 -23.0660 456373.8504 32.0483 31.6172 TCL: membrane dimensions at step 229000: {16.4073806204 -15.1377604394} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19981 20209 20539 20644 21124 22504 23266 23452 23800 24538 25804 25921 26512 26593 26704 26977 27235 28159 28861 30702 30867 30945 32819 34717 40486 40810 40900 40939 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10188 10350 10461 10545 10680 10698 10821 14949 15057 15066 15249 15288 15357 15387 15396 15825 16026 16068 19030 19060 19147 19387 19411 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38233 38497 40126 40264 43138 43858 45094 45250 45439 46897 TCL: Reassign waters to push at step: 229000 WRITING COORDINATES TO DCD FILE AT STEP 480000 WRITING COORDINATES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 480000 462.396 -175.829 66.8124 -225.945 445.64 458.499 180.75 195.193 -147.258 GPRESSURE: 480000 473.264 -156.162 88.6714 -62.0782 501.639 524.114 196.555 152.511 -187.489 PRESSAVG: 480000 -76.3678 -172.721 -96.5329 -85.9576 46.4905 532.531 61.1112 192.012 -10.6148 GPRESSAVG: 480000 -67.3742 -174.165 -96.6177 -73.2238 46.5316 537.514 54.961 186.545 -13.5827 TIMING: 480000 CPU: 6439.32, 0.0279366/step Wall: 6439.32, 0.0279366/step, 0.170724 hours remaining, 88077 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480000 2724.8199 11948.5788 6274.3854 249.6990 -122084.2430 1734.9429 697.7584 0.0000 30930.3620 -67523.6966 301.1952 -67309.1640 -67310.9389 299.7674 253.5929 262.4712 456184.8287 -13.4974 -11.4751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 PRESSURE: 480050 222.884 45.4696 -320.158 -109.39 -222.517 -306.865 -428.985 -110.827 -220.95 GPRESSURE: 480050 138.357 -84.9652 -240.295 26.8811 -184.332 -258.903 -411.035 -85.9216 -109.833 PRESSAVG: 480050 120.65 -30.2323 -144.895 -160.797 -36.3572 -89.4139 -170.716 -137.165 55.985 GPRESSAVG: 480050 117.35 -30.2677 -151.765 -161.362 -38.0718 -94.5202 -162.174 -133.429 56.8787 ENERGY: 480050 2801.7834 12028.5879 6326.0020 248.7659 -122242.8434 1822.9478 708.9322 0.0000 30787.8108 -67518.0134 299.8071 -67301.0830 -67310.6773 300.6887 -73.5276 -51.9362 456644.9233 46.7594 45.3857 TCL: membrane dimensions at step 229100: {16.4306968947 -15.1383546959} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5275 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20644 21124 22504 23266 23800 24538 25804 25921 26512 26593 26704 26977 27235 28861 30702 30867 30945 34717 40486 40900 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10188 10350 10461 10509 10545 10680 10698 10821 14949 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19030 19060 19147 19387 19411 19609 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38497 39643 40126 40264 43138 43627 45094 45250 45439 46897 TCL: Reassign waters to push at step: 229100 PRESSURE: 480100 -115.412 166.894 -165.802 504.158 306.619 -38.0422 -138.914 255.221 659.843 GPRESSURE: 480100 3.66606 146.866 -153.035 503.474 220.104 2.80314 -104.478 260.494 698.021 PRESSAVG: 480100 -1.06797 84.398 -77.3233 188.631 31.7703 -415.698 -164.255 -95.9326 -86.7771 GPRESSAVG: 480100 -3.96345 84.9493 -86.6196 181.192 38.4943 -396.546 -160.269 -98.2749 -88.6404 ENERGY: 480100 2711.8283 11991.2435 6360.1580 247.0916 -122152.4819 1722.3634 742.3416 0.0000 30927.7874 -67449.6682 301.1702 -67239.2138 -67223.8777 300.0017 283.6837 307.2637 456397.7074 -18.6916 -18.0365 PRESSURE: 480150 195.594 67.7535 -446.075 301.111 -85.0854 104.857 58.1379 147.096 292.656 GPRESSURE: 480150 192.013 36.7011 -455.687 300.668 -6.5643 -47.6865 -29.1386 218.548 305.122 PRESSAVG: 480150 -24.0184 52.7131 -329.048 350.975 78.9079 -102.527 -39.3801 55.966 25.8177 GPRESSAVG: 480150 -25.331 61.0247 -314.293 365.4 69.9888 -116.703 -47.9286 60.09 30.943 ENERGY: 480150 2715.1642 12104.5327 6292.9510 239.4991 -121880.6905 1527.2407 745.0142 0.0000 30785.9106 -67470.3780 299.7886 -67253.2332 -67262.2209 300.2156 134.3883 163.5237 456282.5656 26.9024 25.2003 TCL: membrane dimensions at step 229200: {16.4826763335 -15.1768804621} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5275 5284 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16086 16110 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20539 20644 21124 22504 23266 23452 23800 24538 25804 25921 26512 26593 26704 26977 27235 28159 28291 28861 30702 30867 30945 32819 34717 40486 40900 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10350 10461 10509 10545 10596 10680 10698 10821 14949 15057 15066 15249 15288 15357 15387 15396 15825 16026 16068 16077 19030 19060 19147 19387 19411 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37252 37558 38497 38677 39643 39694 39895 40126 40264 43138 45094 45250 45439 46897 TCL: Reassign waters to push at step: 229200 PRESSURE: 480200 -34.1234 -171.706 -42.2885 47.9594 177.695 -56.5258 144.157 -278.362 -207.955 GPRESSURE: 480200 -29.0664 -115.039 -197.495 155.469 253.12 105.915 223.215 -155.773 -191.372 PRESSAVG: 480200 -56.7666 -23.0405 -211.559 203.369 19.7932 323.562 134.697 184.301 -76.8923 GPRESSAVG: 480200 -61.6289 -27.0706 -219.06 191.32 25.6973 322.689 136.113 184.118 -78.2172 ENERGY: 480200 2755.6791 12109.4261 6341.2378 245.3183 -121989.0450 1586.0022 749.4863 0.0000 30784.3792 -67417.5159 299.7737 -67200.9614 -67207.1009 300.9169 -21.4610 10.8941 455938.1366 -37.9552 -38.0496 PRESSURE: 480250 97.159 -103.203 528.935 152.293 -60.9811 157.12 380.543 12.744 -402.627 GPRESSURE: 480250 168.125 -117.621 591.602 83.7686 -105.616 256.459 415.355 36.7727 -331.585 PRESSAVG: 480250 26.0406 -162.341 15.2223 87.9555 -14.0437 443.934 46.7341 219.435 -2.61266 GPRESSAVG: 480250 22.4252 -162.946 19.3315 87.8814 -15.8511 442.861 55.0835 222.917 4.22274 ENERGY: 480250 2788.9183 12038.9767 6328.2635 256.4027 -122037.5403 1677.5820 726.1386 0.0000 30766.7930 -67454.4655 299.6024 -67239.2175 -67239.5131 300.2403 -122.1497 -89.6919 455167.6174 3.1281 3.5989 TCL: membrane dimensions at step 229300: {16.442745482 -15.1287684467} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20539 20644 21124 22504 23266 23452 23800 24538 25804 25921 26512 26593 26704 26977 27235 28159 28291 28861 30702 30945 32819 34717 40900 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10350 10461 10509 10545 10596 10680 10698 10818 10821 15057 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19147 19387 19411 19633 19678 19744 19819 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37558 38233 38497 38677 39532 39643 39694 40126 40264 43138 45094 45250 45439 46897 TCL: Reassign waters to push at step: 229300 PRESSURE: 480300 160.306 -112.822 712.68 67.811 362.305 -470.264 296.973 -138.29 -164.858 GPRESSURE: 480300 173.461 -55.4635 619.567 44.7823 355.452 -433.525 91.3179 -145.956 -122.697 PRESSAVG: 480300 0.73538 -253.629 319.967 -20.53 -11.1333 -269.461 -2.59824 -169.884 89.7637 GPRESSAVG: 480300 9.87401 -250.062 321.145 -32.2813 -13.4569 -266.106 -10.3751 -172.316 80.7417 ENERGY: 480300 2688.9118 12039.7060 6309.0938 278.8031 -122449.8765 1883.9878 743.0536 0.0000 30921.8949 -67584.4255 301.1128 -67367.7481 -67373.8960 301.4557 119.2509 135.4054 454695.6757 26.4553 25.7196 PRESSURE: 480350 0.317141 49.8167 91.027 133.868 322.43 -770.685 -246.071 -416.827 -808.183 GPRESSURE: 480350 -53.3729 53.7585 188.846 111.942 239.131 -619.03 -70.8181 -473.441 -596.854 PRESSAVG: 480350 -4.19364 -2.65484 394.702 170.537 -79.4493 -531.071 -39.4371 -166.956 -57.988 GPRESSAVG: 480350 -9.51484 -2.90551 396.939 177.016 -78.7331 -521.222 -36.8322 -164.296 -52.2396 ENERGY: 480350 2807.1043 11980.5434 6315.2355 261.9343 -122299.7161 1792.8295 735.1960 0.0000 30701.4279 -67705.4453 298.9659 -67494.7769 -67483.5125 300.2286 -161.8120 -137.0319 455528.9051 -47.2103 -46.8292 TCL: membrane dimensions at step 229400: {16.4578327117 -15.0801445639} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16176 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20539 20644 21124 22504 23266 23452 23800 24538 25804 25921 26512 26593 26704 26977 27235 28159 28291 28861 30702 30945 34717 36642 40900 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 5608 5662 9855 9906 9939 10188 10350 10461 10509 10545 10680 10698 10818 10821 15057 15249 15288 15357 15387 15396 15825 16026 16068 16077 19030 19060 19123 19147 19387 19411 19468 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 28618 30876 30882 34726 34732 36588 36657 36723 36850 36988 37252 37558 38086 38497 38644 38677 39694 39895 40126 40264 45094 45217 45250 45439 TCL: Reassign waters to push at step: 229400 PRESSURE: 480400 282.564 344.981 -72.9914 183.315 -418.01 -129.354 -105.836 42.9183 -243.611 GPRESSURE: 480400 223.639 184.605 -133.215 150.693 -338.964 -65.5811 141.928 -20.7941 -183.807 PRESSAVG: 480400 -2.33343 92.7102 101.725 60.7844 112.489 -421.222 -67.8951 -138.442 13.3794 GPRESSAVG: 480400 -9.9822 85.2488 94.8826 63.0424 122.662 -428.808 -67.4221 -141.595 17.9974 ENERGY: 480400 2743.2443 12103.0804 6278.6829 233.8593 -122380.4443 1645.2902 747.2170 0.0000 30870.5257 -67758.5445 300.6126 -67542.8089 -67546.5254 300.1281 -126.3522 -99.7103 455024.3547 41.1785 43.5590 PRESSURE: 480450 -453.258 241.656 -374.944 233.542 53.5868 39.2237 32.7782 -22.9667 -398.24 GPRESSURE: 480450 -426.093 287.934 -330.265 285.465 71.0113 142.213 34.9544 -78.9235 -346.65 PRESSAVG: 480450 -17.4927 219.022 -286.923 101.767 -2.63392 -2.30593 -134.646 24.1691 -57.7946 GPRESSAVG: 480450 -0.712962 216.316 -274.331 104.706 -7.2289 2.07277 -140.672 27.8208 -67.7594 ENERGY: 480450 2765.0852 11919.6285 6346.5799 252.3640 -122079.9167 1541.6462 717.1823 0.0000 30777.7214 -67759.7092 299.7088 -67550.5715 -67529.7903 299.8558 -265.9705 -233.9104 456323.6870 -25.9737 -25.2338 TCL: membrane dimensions at step 229500: {16.4281549503 -15.1657764639} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5275 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 20644 21124 22504 23266 23452 23800 24538 25804 25921 26512 26593 26704 26977 28159 28291 28861 28984 30702 30945 34717 40900 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10350 10461 10509 10545 10680 10698 10818 10821 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 19000 19030 19060 19123 19147 19333 19387 19411 19468 19564 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 38086 38233 38497 38644 38677 39694 40126 40264 45094 45217 45250 45439 46897 TCL: Reassign waters to push at step: 229500 PRESSURE: 480500 -146.516 241.088 -197.778 227.055 108.752 622.821 129.127 371.043 5.79623 GPRESSURE: 480500 -145.067 162.513 -199.275 182.657 127.276 584.687 81.9392 357.74 60.5011 PRESSAVG: 480500 47.8161 276.182 -422.348 276.751 -6.68222 409.33 4.59908 236.621 2.77629 GPRESSAVG: 480500 46.5104 279.108 -423.183 283.601 -4.43444 395.02 0.998618 238.378 6.17413 TIMING: 480500 CPU: 6453.32, 0.0280147/step Wall: 6453.32, 0.0280147/step, 0.16731 hours remaining, 87849 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480500 2764.4862 11976.9242 6352.7563 253.6448 -122232.7831 1736.8706 721.5251 0.0000 30848.1554 -67578.4204 300.3947 -67363.4780 -67362.3121 299.9964 -10.6560 14.2367 456863.0890 14.6367 16.0834 PRESSURE: 480550 143.619 -229.735 -93.916 -132.784 -100.502 250.239 -107.517 87.3152 208.875 GPRESSURE: 480550 141.647 -323.564 56.4785 -106.018 -103.66 268.814 -0.68595 92.8093 293.363 PRESSAVG: 480550 -71.7907 -138.03 -3.33257 -80.4805 23.8029 338.804 162.369 138.102 -60.1611 GPRESSAVG: 480550 -77.3133 -134.519 -8.63141 -90.9357 27.897 356.118 165.375 134.506 -61.2141 ENERGY: 480550 2735.2964 12043.1941 6267.9825 251.6750 -122346.6701 1687.9755 729.5808 0.0000 31177.4591 -67453.5067 303.6014 -67239.0124 -67235.6381 300.8066 83.9973 110.4502 456431.3389 -36.0496 -36.8768 TCL: membrane dimensions at step 229600: {16.414745777 -15.1963016449} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 21124 22504 23266 23452 23773 23800 24538 25804 25921 26512 26593 26704 26977 27235 28159 28861 28984 30702 30945 34717 36642 40486 40900 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10350 10461 10545 10596 10680 10698 10818 10821 15057 15249 15288 15357 15387 15396 15471 15825 16026 16068 19000 19030 19060 19123 19147 19387 19411 19558 19564 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 39694 39895 40264 45094 45217 45250 45439 46897 TCL: Reassign waters to push at step: 229600 PRESSURE: 480600 117.049 -116.287 272.456 171.469 435.061 236.1 -144.865 197.095 537.626 GPRESSURE: 480600 220.848 30.5545 300.051 27.1176 403.58 237.054 -198.729 161.973 578.264 PRESSAVG: 480600 61.1958 -161.244 192.242 25.2237 -33.9613 159.935 4.0699 19.5744 -18.6027 GPRESSAVG: 480600 58.1707 -169.079 193.289 36.7635 -31.8395 156.079 2.80627 22.515 -15.9652 ENERGY: 480600 2803.4914 11925.0140 6338.0839 247.8271 -122309.4016 1925.4109 721.4187 0.0000 30914.8595 -67433.2961 301.0443 -67215.9045 -67223.3605 300.7250 363.2450 400.8974 456388.4665 2.8773 3.4554 PRESSURE: 480650 71.638 -24.0575 33.6207 54.7595 -34.181 -454.09 -199.992 -366.761 -155.62 GPRESSURE: 480650 159.72 9.71825 200.594 51.8536 14.342 -348.143 -255.853 -331.087 -211.35 PRESSAVG: 480650 -46.4341 -128.966 256.672 64.8961 86.06 -131.357 -179.676 -91.7266 117.627 GPRESSAVG: 480650 -38.3882 -126.727 261.937 64.3112 81.7029 -132.097 -174.672 -85.838 113.305 ENERGY: 480650 2796.5691 11981.1979 6339.3851 259.3907 -122404.5408 1951.3489 733.2646 0.0000 30855.7031 -67487.6814 300.4682 -67270.2066 -67275.6144 300.3289 -39.3875 -12.4294 456402.3821 52.4178 52.2066 TCL: membrane dimensions at step 229700: {16.4510957535 -15.2372657495} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5275 5284 5416 5533 5827 5905 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19981 20209 20539 21124 22504 23266 23452 23800 24538 25804 25921 26512 26593 26704 26977 27235 28159 28861 28984 30702 30945 32819 34717 36642 40486 40900 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10350 10545 10596 10680 10698 10821 15057 15066 15249 15288 15357 15387 15396 15471 15825 16026 16068 19030 19060 19123 19147 19387 19411 19450 19558 19564 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 32855 32894 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 39643 40264 45217 45250 45439 46897 TCL: Reassign waters to push at step: 229700 PRESSURE: 480700 -105.704 42.0771 -325.428 24.6088 122.895 205.402 113.965 272.246 65.8483 GPRESSURE: 480700 -106.015 -87.2023 -379.399 -18.3006 171.743 103.253 194.125 316.964 84.671 PRESSAVG: 480700 -67.3231 45.0221 8.73746 28.4495 44.8941 -117.924 110.944 -71.8248 -8.32039 GPRESSAVG: 480700 -74.7664 45.4168 14.0714 22.6826 50.3918 -122.49 105.755 -65.1537 -11.7974 ENERGY: 480700 2711.5366 12032.8297 6270.0893 260.5001 -121986.2389 1616.7052 722.6027 0.0000 30917.4613 -67454.5140 301.0696 -67240.1284 -67232.4177 300.3878 27.6798 50.1330 456978.3690 -10.2498 -12.0573 PRESSURE: 480750 -935.532 140.088 -68.1365 292.146 190.676 -42.7057 462.563 -198.472 268.526 GPRESSURE: 480750 -807.09 132.61 -74.9099 210.937 136.53 -89.2387 284.417 -254.144 274.411 PRESSAVG: 480750 65.9158 89.0569 -380.142 153.32 -32.8232 96.7748 161.633 49.4636 -40.3364 GPRESSAVG: 480750 65.0177 92.5802 -379.088 155.097 -41.3513 104.41 152.537 53.0054 -34.0441 ENERGY: 480750 2856.5639 11952.1747 6273.5137 245.2794 -122029.2837 1599.1425 718.4301 0.0000 30800.6801 -67583.4993 299.9324 -67368.0099 -67366.7876 300.2364 -158.7768 -132.0494 456931.9213 -2.4146 -3.4592 TCL: membrane dimensions at step 229800: {16.3999592319 -15.1945204942} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5275 5284 5416 5533 5827 5905 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16176 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 21124 22504 23266 23800 24538 25804 25921 26512 26593 26704 26977 28159 28861 28984 30702 30945 32819 34717 40900 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10350 10545 10590 10596 10680 10698 10818 10821 15057 15249 15288 15357 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19147 19411 19564 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 39643 39895 40126 43858 45094 45250 45439 TCL: Reassign waters to push at step: 229800 PRESSURE: 480800 325.971 -40.0849 6.20037 189.429 -183.522 14.9405 192.762 23.7823 -93.6034 GPRESSURE: 480800 410.773 -90.706 4.06416 228.789 -205.548 -105.962 158.066 11.7033 -78.2743 PRESSAVG: 480800 4.29032 -131.138 -52.8712 96.5374 -57.8544 5.48692 257.489 -115.161 42.4782 GPRESSAVG: 480800 10.8968 -124.634 -63.6314 106.203 -43.767 5.02611 256.016 -119.844 32.0393 ENERGY: 480800 2738.8977 11914.8085 6309.8197 236.3548 -121921.3352 1694.2636 716.5659 0.0000 30591.4490 -67719.1761 297.8950 -67504.6707 -67501.6772 299.5512 16.2816 42.3171 457307.5755 -3.6953 -0.2770 PRESSURE: 480850 -133.054 66.4438 4.62281 -4.43734 -85.3111 -418.359 132.292 -73.1941 -99.008 GPRESSURE: 480850 -115.803 14.4466 -40.1623 92.9055 -35.7363 -294.419 110.272 -135.525 -117.727 PRESSAVG: 480850 20.884 -18.8315 -207.659 52.1708 103.673 -107.29 -87.0235 57.7218 82.8803 GPRESSAVG: 480850 24.2673 -20.471 -199.177 46.0284 99.4316 -96.5077 -77.3668 58.8832 81.3335 ENERGY: 480850 2742.4132 11942.0938 6282.0021 261.8103 -122357.7460 1629.7362 739.8281 0.0000 30928.0328 -67831.8295 301.1726 -67618.5984 -67615.4360 299.5706 -105.7909 -89.7552 456089.1960 69.1458 68.3441 TCL: membrane dimensions at step 229900: {16.43185106 -15.180544261} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5275 5284 5416 5533 5737 5827 5905 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14982 15162 15195 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19390 19981 20209 20485 20539 21124 22504 23266 23800 24538 25804 25921 26512 26704 26977 27397 28159 28861 28984 30702 30945 32819 34717 40486 40900 40939 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10320 10350 10461 10545 10590 10680 10698 10818 10821 15057 15249 15288 15357 15387 15396 15825 16026 16068 16077 19000 19030 19060 19147 19411 19564 19633 19678 19744 19819 19834 19861 20764 21346 22264 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 39643 39895 40126 40264 43858 45094 45250 45253 TCL: Reassign waters to push at step: 229900 PRESSURE: 480900 266.947 -244.087 342.653 -401.018 -179.098 36.9694 86.7872 89.2145 353.828 GPRESSURE: 480900 272.87 -255.465 364.278 -423.484 -139.932 -169.628 -81.1766 90.3343 365.56 PRESSAVG: 480900 39.153 71.9366 124.674 -80.2754 -1.70707 -320.099 104.097 -89.6161 -18.4595 GPRESSAVG: 480900 42.5144 56.9207 113.086 -75.6867 -5.03191 -330.56 100.331 -87.2929 -15.9472 ENERGY: 480900 2802.0827 11954.3713 6246.9432 253.4597 -122667.1749 1999.8818 735.1490 0.0000 30674.0605 -68001.2265 298.6994 -67783.3014 -67797.1212 298.8979 147.2257 166.1659 455794.9016 6.3288 7.1784 PRESSURE: 480950 13.1847 -156.016 603.931 -215.375 -313.496 41.5718 86.7876 -62.0512 -295.897 GPRESSURE: 480950 -17.1364 -159.8 534.386 -205.402 -235.093 -81.6966 143.598 -109.169 -297.64 PRESSAVG: 480950 12.5533 -207.799 554.857 -319.821 78.3455 26.237 91.5893 -45.8559 -31.8341 GPRESSAVG: 480950 3.57478 -194.999 557.984 -323.288 74.7736 15.8087 91.3256 -49.2777 -26.3405 ENERGY: 480950 2725.6940 11920.5179 6256.1544 258.6543 -122170.2536 1518.7280 737.9266 0.0000 30659.5770 -68093.0014 298.5584 -67877.9819 -67881.1766 299.1516 -198.7359 -183.2898 456030.7431 19.6882 17.3360 TCL: membrane dimensions at step 230000: {16.4491112496 -15.2297502497} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5533 5827 5905 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19390 19981 20209 20485 20539 21124 22504 23266 23800 24538 25804 25921 26512 26593 26704 26977 27235 28159 28861 28984 30702 30945 32819 34717 40486 40900 40939 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 15057 15249 15288 15357 15387 15396 15825 16026 16068 16077 19030 19060 19147 19411 19609 19633 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38677 39643 40126 40264 45094 45217 45250 45253 45439 TCL: Reassign waters to push at step: 230000 WRITING COORDINATES TO DCD FILE AT STEP 481000 WRITING COORDINATES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 481000 -549.059 -70.1219 244.451 48.6387 -286.519 -72.9974 140.698 -156.946 33.2261 GPRESSURE: 481000 -497.292 -34.5419 193.508 -47.9793 -358.055 -1.91474 195.616 -21.1946 107.679 PRESSAVG: 481000 -35.207 -180.803 503.35 -176.492 102.013 132.807 123.322 38.629 -67.9918 GPRESSAVG: 481000 -35.7453 -183.184 510.969 -176.229 106.573 139.765 129.298 47.8724 -67.485 TIMING: 481000 CPU: 6467.38, 0.0281241/step Wall: 6467.38, 0.0281241/step, 0.164057 hours remaining, 88111 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 481000 2770.3865 11904.1859 6294.4495 235.7149 -122181.3399 1638.7145 715.9770 0.0000 30479.7764 -68142.1353 296.8075 -67928.0595 -67933.4484 297.9870 -267.4504 -249.2226 455521.2130 -0.3951 1.1141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 481000 PRESSURE: 481050 584.73 87.8794 -248.979 269.915 -32.0235 -85.452 -62.0393 219.559 353.905 GPRESSURE: 481050 588.042 27.9719 -307.801 279.867 -4.83886 -22.8898 -194.467 160.548 381.422 PRESSAVG: 481050 48.1048 -139.034 -95.0935 24.5086 -46.9202 46.8847 28.928 161.865 127.931 GPRESSAVG: 481050 43.359 -148.699 -98.4352 31.0306 -47.4384 43.2128 23.6366 160.619 124.823 ENERGY: 481050 2781.9768 11896.8938 6270.6164 242.7938 -122811.1720 2046.3956 720.5038 0.0000 30722.2519 -68129.7399 299.1687 -67912.4822 -67927.0349 298.5269 302.2037 321.5417 454102.7810 43.0384 40.2478 TCL: membrane dimensions at step 230100: {16.4186832513 -15.2346913837} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19390 19981 20209 20485 20539 21124 22504 23266 23452 23800 24538 25804 25921 26512 26593 26704 26977 27235 28159 28861 30702 30945 32819 34717 40486 40900 40939 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5200 5662 9855 9906 9939 10188 10320 10350 10461 10545 10590 10596 10680 10698 10821 15057 15249 15288 15357 15387 15396 15471 15825 16068 16077 19000 19030 19060 19123 19147 19411 19558 19609 19678 19744 19834 19861 20764 21346 22264 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38677 39643 39895 40126 40264 43138 43858 45094 45250 45439 TCL: Reassign waters to push at step: 230100 PRESSURE: 481100 -196.549 -45.2039 -247.745 -229.249 -338.552 -171.394 -166.436 144.317 -335.913 GPRESSURE: 481100 -150.127 -35.6797 -135.663 -175.395 -241.918 -139.23 -243.944 74.7817 -360.244 PRESSAVG: 481100 -12.3035 54.447 -63.3104 60.7626 -74.6481 -216.587 97.9447 71.2517 -42.6888 GPRESSAVG: 481100 -11.2082 63.736 -58.9687 54.8294 -68.092 -210.881 96.0014 66.9362 -45.969 ENERGY: 481100 2704.5707 11916.5908 6248.7371 249.7061 -122002.2759 1330.7604 714.7465 0.0000 30818.5048 -68018.6595 300.1060 -67802.5682 -67813.0773 297.9697 -290.3382 -250.7628 455216.6541 -43.2135 -41.7564 PRESSURE: 481150 77.2848 61.4669 -186.062 -135.813 22.364 24.6193 -191.291 334.455 167.697 GPRESSURE: 481150 51.2249 96.2353 -202.788 -274.151 11.3678 -51.3715 -166.709 185.983 298.811 PRESSAVG: 481150 13.9631 64.8613 44.7383 -192.745 -1.58262 -175.893 49.2936 131.249 29.3974 GPRESSAVG: 481150 17.8618 63.1259 38.471 -187.09 -11.5433 -178.644 58.0808 120.675 34.8346 ENERGY: 481150 2713.5509 11961.4049 6236.2740 254.0648 -122195.8243 1610.9325 721.0366 0.0000 30759.7650 -67938.7955 299.5340 -67726.9790 -67722.4263 298.7097 89.1151 120.4680 454315.4865 13.9260 13.7177 TCL: membrane dimensions at step 230200: {16.3714270937 -15.2320089343} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19390 19981 20209 20485 20539 21124 22504 23266 23800 24538 25804 25921 26593 26704 26977 28861 30702 30945 34717 40486 40900 40939 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10188 10350 10461 10545 10590 10596 10680 10698 10821 15057 15066 15249 15288 15357 15387 15396 15825 16068 16077 19030 19060 19123 19147 19411 19558 19564 19609 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 39643 40264 43138 45094 45250 45439 TCL: Reassign waters to push at step: 230200 PRESSURE: 481200 141.413 16.3971 146.663 124.623 289.337 28.6842 199.988 129.181 146.923 GPRESSURE: 481200 230.667 16.1715 109.034 3.48689 380.057 44.1887 339.837 51.955 -5.89678 PRESSAVG: 481200 33.6777 -64.5703 60.2727 -140.313 -83.9913 -140.973 58.0157 56.9278 5.12396 GPRESSAVG: 481200 32.0255 -76.0675 57.1655 -148.031 -72.8863 -150.879 68.3177 63.2158 -7.86151 ENERGY: 481200 2702.8993 11938.8994 6263.0000 231.5484 -122437.6946 1867.3722 718.1059 0.0000 30747.4828 -67968.3866 299.4144 -67751.8760 -67766.4228 298.3519 192.5581 201.6089 455263.0746 -15.0632 -16.2408 PRESSURE: 481250 -200.851 -379.6 -3.19211 -235.836 224.374 -256.763 95.9992 -180.424 -7.50567 GPRESSURE: 481250 -265.779 -222.345 -52.2842 -226.719 313.296 -230.888 89.0247 -103.905 63.3626 PRESSAVG: 481250 -89.9358 -23.6727 120.786 128.75 12.6226 -11.6072 254.073 49.2168 -48.2292 GPRESSAVG: 481250 -90.083 -14.3006 128.609 129.703 12.964 -16.9347 236.723 60.0211 -48.4598 ENERGY: 481250 2740.5040 12024.6878 6257.7564 256.5837 -122227.8945 1826.1775 722.4412 0.0000 30559.2237 -67840.5201 297.5811 -67621.4726 -67645.4656 299.1714 5.3391 36.9600 456175.9749 -41.8475 -41.8596 TCL: membrane dimensions at step 230300: {16.3845287793 -15.3014395636} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10719 10836 11181 14982 15162 15264 15345 15462 15633 15804 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 21124 22504 23266 23452 23800 24538 25804 25921 26593 26704 26977 28861 30702 30945 32819 34717 40486 40900 40939 41710 42904 43003 45787 46000 46435 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 14955 15057 15066 15249 15288 15357 15387 15396 15471 15825 16068 16077 19030 19060 19147 19411 19558 19564 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38677 39643 39985 40126 40264 43138 43858 45094 45217 45250 45439 TCL: Reassign waters to push at step: 230300 PRESSURE: 481300 147.948 -122.288 -358.636 -84.6126 -68.5864 -460.365 -87.3272 -496.716 -499.387 GPRESSURE: 481300 117.381 38.0777 -365.171 -87.9228 -111.991 -484.648 -155.892 -498.17 -326.161 PRESSAVG: 481300 -25.6028 -88.2276 -246.103 8.34756 82.5471 -87.0408 -48.8499 -14.3193 -80.9813 GPRESSAVG: 481300 -23.4326 -85.7627 -254.732 1.72268 85.2381 -67.872 -42.2306 -24.8571 -83.0647 ENERGY: 481300 2763.1188 11923.3434 6300.4398 256.1037 -122370.0401 1734.6080 728.5279 0.0000 30858.7542 -67805.1443 300.4979 -67589.4156 -67596.5014 299.1830 -140.0085 -106.9239 456428.6790 -8.0123 -7.0864 PRESSURE: 481350 135.507 70.8465 -370.277 32.1165 22.8483 -114.604 -144.87 -143.96 -250.228 GPRESSURE: 481350 190.854 6.85809 -396.547 -172.873 110.323 -60.8529 -92.746 -188.197 -280.197 PRESSAVG: 481350 -49.706 -59.3858 -245.295 -97.6697 -23.098 55.774 2.17744 -34.1241 26.752 GPRESSAVG: 481350 -40.7166 -66.9565 -239.055 -91.8963 -37.0279 41.2705 0.276145 -38.9026 28.4579 ENERGY: 481350 2749.3028 11999.0743 6261.9310 249.9012 -122278.9540 1681.2691 726.9409 0.0000 30808.6246 -67801.9102 300.0098 -67589.9948 -67584.5461 298.9315 -30.6241 6.9935 455952.4055 -15.3507 -16.4289 TCL: membrane dimensions at step 230400: {16.3837173862 -15.26002561} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5533 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10479 10719 10836 11181 14982 15162 15264 15345 15462 15633 15804 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19981 20209 20485 20539 21124 22504 23266 23452 23800 24538 25804 25921 26593 26704 26977 28861 30702 30945 34717 40486 40900 40939 41710 42904 43003 45787 46000 46435 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5200 5323 5608 5662 9855 9894 9906 9939 10098 10188 10350 10545 10590 10596 10680 10698 10818 10821 14955 15057 15249 15288 15357 15387 15396 15717 15825 16068 19030 19060 19123 19147 19411 19558 19564 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38671 38677 39643 39694 40264 43138 43858 45094 45250 45439 46924 TCL: Reassign waters to push at step: 230400 PRESSURE: 481400 139.082 6.62901 -390.243 -97.8538 405.22 -86.3494 -124.463 -23.9445 110.996 GPRESSURE: 481400 138.44 81.8469 -409.689 -15.2838 470.533 14.7928 -106.774 137.348 154.728 PRESSAVG: 481400 16.4484 -18.2331 -218.715 -103.028 113.823 10.5803 5.39882 123.487 -24.2692 GPRESSAVG: 481400 8.93505 -5.76152 -223.904 -100.631 127.296 17.8549 7.77251 126.054 -29.4655 ENERGY: 481400 2725.6161 11871.6456 6276.0714 254.4773 -122266.0696 1752.3772 725.7820 0.0000 30937.8326 -67722.2673 301.2680 -67510.4686 -67502.3566 299.9991 218.4328 254.5671 456017.2223 35.3339 35.5884 PRESSURE: 481450 -13.558 124.634 86.1209 260.297 -308.218 349.657 520.177 271.189 -161.869 GPRESSURE: 481450 32.2262 130.939 11.141 345.599 -252.08 228.38 506.275 320.172 -191.791 PRESSAVG: 481450 -65.8639 87.594 -218.873 87.0089 -66.0718 109.407 109.302 122.284 -6.19026 GPRESSAVG: 481450 -76.5159 91.5367 -227.206 79.7092 -67.183 108.395 113.274 120.059 -0.164695 ENERGY: 481450 2796.7896 12026.8350 6363.2315 253.0911 -122402.6390 1873.2931 727.2310 0.0000 30668.3643 -67693.8034 298.6439 -67475.2852 -67485.8396 300.3419 -161.2150 -137.2151 456806.1688 -46.0420 -47.9545 TCL: membrane dimensions at step 230500: {16.3388341525 -15.231858527} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5827 5905 6082 9852 9858 9918 9942 9987 9990 10047 10413 10479 10575 10719 10836 11181 14982 15162 15264 15345 15633 15804 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 21124 22504 23266 23452 23800 24538 25804 25921 26593 26704 26977 28159 28861 30702 30945 32819 34717 40486 40900 40939 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4996 5200 5323 5608 5662 9855 9894 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15357 15387 15396 15717 15825 16068 16077 19030 19060 19147 19387 19411 19564 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37363 37447 37558 38086 38497 38644 38671 38677 39532 39643 39895 40264 43858 45094 45250 45439 46924 TCL: Reassign waters to push at step: 230500 PRESSURE: 481500 69.298 126.361 -54.8262 265.717 -555.857 343.666 183.241 -4.09229 -242.067 GPRESSURE: 481500 -41.2242 84.0089 19.9863 179.022 -552.837 298.79 168.669 -10.5525 -44.6664 PRESSAVG: 481500 49.2485 13.21 -66.8198 192.447 21.9613 286.759 349.563 118.774 8.506 GPRESSAVG: 481500 51.4068 -4.24059 -57.0984 194.521 21.1002 283.962 332.999 118.85 4.91956 TIMING: 481500 CPU: 6481.45, 0.0281335/step Wall: 6481.45, 0.0281335/step, 0.160204 hours remaining, 87849 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 481500 2796.6144 11995.7752 6304.4522 244.9938 -122360.1327 1833.0292 732.9464 0.0000 30762.8501 -67689.4714 299.5640 -67471.7732 -67480.1233 300.1124 -242.8753 -212.9091 456878.6329 26.5719 25.8089 PRESSURE: 481550 -523.735 34.2101 96.1917 97.0768 84.551 270.615 -219.889 -267.801 154.481 GPRESSURE: 481550 -365.547 37.0264 134.735 153.074 22.2057 239.291 -240.75 -376.745 151.927 PRESSAVG: 481550 14.4485 -120.024 48.2143 -42.2738 -34.298 273.118 -18.7914 -153.716 32.0176 GPRESSAVG: 481550 14.6262 -109.916 44.3124 -43.0925 -32.6646 284.95 -10.8663 -165.119 35.8512 ENERGY: 481550 2762.1817 11967.6731 6298.8885 258.0620 -122572.8153 2013.5098 704.3676 0.0000 30854.7880 -67713.3444 300.4593 -67499.6718 -67491.8454 299.9631 -94.9011 -63.8049 456444.5170 4.0560 5.9376 TCL: membrane dimensions at step 230600: {16.3177498696 -15.2026632169} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 21124 22504 23266 23452 23800 24538 25804 25921 26593 26704 27235 28159 28291 28861 28984 30702 30945 34717 40486 40900 40939 41710 42904 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5323 5554 5608 5662 9855 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15357 15387 15396 15717 15825 16068 16077 19030 19060 19123 19147 19387 19411 19558 19564 19609 19678 19744 19834 19861 20764 21346 22315 22462 24979 26110 27346 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 39643 39895 40264 43858 45094 45250 45439 46924 TCL: Reassign waters to push at step: 230600 PRESSURE: 481600 -41.3875 310.501 472.188 54.3345 80.4648 -43.6461 77.9646 -510.042 591.504 GPRESSURE: 481600 86.2662 261.007 525.158 -1.1538 127.26 57.6291 82.9475 -578.739 513.749 PRESSAVG: 481600 -30.9302 80.9105 311.23 28.731 7.79893 225.183 -80.8319 -319.096 -41.5989 GPRESSAVG: 481600 -24.8695 77.8694 317.232 22.7268 6.35258 216.618 -75.6557 -312.237 -42.2278 ENERGY: 481600 2741.8650 12068.3579 6318.3224 251.5098 -122361.1940 1839.8927 725.3243 0.0000 30762.0121 -67653.9098 299.5559 -67440.7379 -67435.1008 299.8155 210.1938 242.4250 456700.3470 -21.5767 -20.2483 PRESSURE: 481650 14.611 305.978 240.964 114.889 217.421 393.513 -22.5294 365.485 -336.458 GPRESSURE: 481650 8.77063 243.537 254.868 171.395 197.629 306.132 -17.858 340.065 -193.203 PRESSAVG: 481650 -36.2113 185.067 242.765 -93.3229 -37.2088 113.319 -40.11 -167.968 -24.0123 GPRESSAVG: 481650 -35.9754 190.205 237.659 -91.6024 -38.8773 113.464 -38.8423 -171.042 -18.2896 ENERGY: 481650 2780.4658 11981.7409 6292.9696 252.7597 -122350.7826 1778.7054 732.1884 0.0000 30720.0896 -67811.8632 299.1476 -67598.6873 -67593.7966 299.6470 -34.8086 4.3989 456679.0386 -32.4775 -31.0474 TCL: membrane dimensions at step 230700: {16.300263505 -15.1641458064} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19981 20209 20485 20539 21124 22504 23266 23452 23800 24538 25804 25921 26593 26704 26977 27235 27397 28159 28861 30702 30945 34717 40486 40900 40939 41038 41710 42904 43003 45787 46000 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5200 5323 5608 5662 9855 9906 9939 10098 10188 10350 10461 10545 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15357 15387 15825 16026 16068 16077 19030 19060 19123 19147 19411 19558 19564 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38677 39643 39895 39985 40264 43138 45094 45250 45439 46924 TCL: Reassign waters to push at step: 230700 PRESSURE: 481700 80.2128 79.1835 -75.5636 186.711 8.72159 17.2607 -277.727 281.728 -965.919 GPRESSURE: 481700 28.8694 71.0033 -70.6813 240.603 82.9094 -45.697 -222.596 227.407 -906.844 PRESSAVG: 481700 42.2695 64.6263 31.2406 71.2365 -20.0065 24.5367 -222.629 185.588 -71.6421 GPRESSAVG: 481700 44.9984 56.1703 31.5314 73.4645 -14.7385 30.4711 -219.182 181.254 -75.8598 ENERGY: 481700 2775.5606 11841.0576 6353.4438 234.9566 -122007.6897 1646.8301 752.6422 0.0000 30727.4111 -67675.7875 299.2189 -67465.8482 -67451.0488 298.7769 -292.3282 -265.0218 457503.0385 -16.4597 -15.2000 PRESSURE: 481750 402.934 -217.984 -343.929 20.5042 26.6366 -110.432 -263.204 -137.685 -376 GPRESSURE: 481750 525.553 -263.432 -230.21 255.413 -2.88455 -220.327 -236.72 -91.7714 -388.029 PRESSAVG: 481750 110.84 -102.577 -46.7072 60.0046 -60.3439 -69.1119 -56.1311 81.0811 -111.305 GPRESSAVG: 481750 108.489 -105.78 -47.2702 60.5058 -54.6418 -62.252 -51.8796 78.0606 -111.621 ENERGY: 481750 2722.9868 11953.9811 6280.0369 247.7941 -121866.1873 1609.4864 715.7516 0.0000 30582.8001 -67753.3503 297.8107 -67537.2176 -67540.5518 299.2324 17.8567 44.8795 456853.7240 -20.2694 -19.2579 TCL: membrane dimensions at step 230800: {16.3511020355 -15.1367875146} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19390 19981 20209 20485 20539 21124 23266 23800 24538 25804 25921 26593 26704 26977 27397 28159 28861 30702 30945 34717 36642 40486 40900 40939 41710 42904 43003 45787 46000 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4996 5200 5323 5554 5608 5662 9855 9906 9939 10098 10188 10320 10350 10461 10545 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15357 15387 15396 15825 16068 16077 19000 19030 19060 19123 19147 19411 19558 19564 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38671 38677 39643 39895 40264 43138 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 230800 PRESSURE: 481800 84.3189 523.082 -78.2668 862.308 136.517 242.709 -29.9513 82.89 -197.454 GPRESSURE: 481800 256.974 454.185 -142.871 823.701 143.276 124.416 19.0384 -59.3781 -243.119 PRESSAVG: 481800 60.6954 -19.6439 -261.451 285.678 6.52159 -2.42534 -189.713 -132.102 -38.0123 GPRESSAVG: 481800 68.6399 -17.2947 -253.047 280.592 4.07425 -8.71234 -189 -125.867 -37.9629 ENERGY: 481800 2797.2962 11908.8998 6287.4763 238.4165 -122386.8770 1787.5864 729.4339 0.0000 30800.5003 -67837.2677 299.9307 -67620.7089 -67625.8886 298.8432 7.7941 52.3769 456776.8328 9.7349 11.5838 PRESSURE: 481850 189.309 84.0372 223.021 293.634 184.694 83.1276 159.473 -211.382 641.366 GPRESSURE: 481850 106.526 262.036 211.746 343.711 201.911 4.60727 222.908 -207.805 712.609 PRESSAVG: 481850 59.1352 -30.8008 124.321 272.635 49.1732 25.9978 138.075 -172.914 34.3846 GPRESSAVG: 481850 58.0831 -33.1519 118.52 278.861 46.2302 18.6326 139.874 -181.067 32.0802 ENERGY: 481850 2791.7901 11995.4582 6230.3932 256.0394 -122394.5809 1800.3394 700.5201 0.0000 30819.9203 -67800.1203 300.1198 -67583.2965 -67589.8054 299.2438 338.4562 340.3487 456254.0510 47.5643 45.4645 TCL: membrane dimensions at step 230900: {16.3752339011 -15.1753576323} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 21124 21874 23452 23800 24538 25804 25921 26593 26704 26977 27397 28861 30702 30945 32819 34717 40900 40939 41038 41710 42904 43003 45787 46000 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4996 5200 5323 5554 5608 5662 9855 9894 9906 9939 10098 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 15057 15249 15288 15357 15387 15396 15471 15717 15825 16068 16077 19000 19030 19060 19123 19147 19387 19411 19558 19564 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38677 38746 39643 39895 39985 40264 43138 43858 45094 45250 45253 45439 46924 TCL: Reassign waters to push at step: 230900 PRESSURE: 481900 -682.267 -126.105 -197.006 -204.558 -229.598 -110.755 -270.915 -328.523 269.996 GPRESSURE: 481900 -677.259 2.10802 -288.386 -172.842 -83.7634 -151.656 -291.298 -292.106 172.611 PRESSAVG: 481900 24.7649 102.69 49.7417 108.38 -61.3976 -56.7771 -23.379 -312.915 54.7118 GPRESSAVG: 481900 14.7885 111.235 57.3708 111.432 -56.7434 -50.9687 -26.5935 -293.401 52.4249 ENERGY: 481900 2762.8234 11875.5631 6257.3647 255.5757 -122041.4035 1597.4955 732.3147 0.0000 30656.8913 -67903.3752 298.5322 -67687.4198 -67691.8341 299.3875 -213.9563 -196.1371 457761.4601 6.0263 3.4900 PRESSURE: 481950 286.789 -185.615 -5.80259 -346.399 101.826 -224.296 141.066 -435.299 435.096 GPRESSURE: 481950 336.437 -364.434 -116.225 -308.283 138.808 -249.392 143.354 -409.081 419.126 PRESSAVG: 481950 -47.5433 6.22684 -106.534 -89.7542 24.7606 -151.363 -74.9089 -328.838 93.1861 GPRESSAVG: 481950 -44.2698 1.41035 -125.318 -87.5736 21.9868 -147.294 -79.5461 -344.399 96.276 ENERGY: 481950 2691.4174 11998.2251 6313.4218 255.9365 -122754.6944 1985.2039 733.8521 0.0000 30748.0978 -68028.5397 299.4204 -67816.8355 -67802.7950 299.0876 274.5702 298.1237 457397.6668 23.4678 24.6643 TCL: membrane dimensions at step 231000: {16.4334625972 -15.2011007269} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5611 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 21124 23452 23800 24538 25804 25921 26593 26704 26977 27235 27397 28861 28984 30702 30945 34717 40900 40939 41710 43003 45787 46000 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4996 5200 5323 5554 5608 5662 9855 9894 9906 9939 10098 10188 10320 10350 10461 10545 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15357 15387 15396 15471 15717 15825 16026 16068 16077 19000 19030 19060 19123 19147 19333 19387 19411 19564 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 38746 39643 39694 39895 39985 40264 43138 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 231000 WRITING COORDINATES TO DCD FILE AT STEP 482000 WRITING COORDINATES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 482000 213.561 -27.3505 -428.445 -51.0329 -227.414 31.0292 -287.41 158.591 -150.924 GPRESSURE: 482000 190.686 -181.277 -576.729 -17.2988 -101.207 71.8354 -28.9588 124.201 -135.733 PRESSAVG: 482000 80.9412 48.1581 -162.215 -79.3278 -119.739 -73.5325 -24.8697 -135.79 -72.3728 GPRESSAVG: 482000 74.8108 47.2202 -154.301 -87.2313 -124.517 -76.0107 -17.9204 -135.154 -63.9141 TIMING: 482000 CPU: 6495.48, 0.0280551/step Wall: 6495.48, 0.0280551/step, 0.155861 hours remaining, 88110 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 482000 2789.2362 11862.5307 6311.2204 264.6519 -122281.4492 1682.4798 726.1239 0.0000 30616.1370 -68029.0692 298.1354 -67813.9821 -67817.7152 298.6527 -54.9259 -15.4182 457421.7841 -37.0569 -37.8736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 482000 PRESSURE: 482050 94.5437 9.60855 -125.381 269.119 -97.7772 -97.9768 -91.1089 -67.1926 6.76584 GPRESSURE: 482050 167.206 -5.41374 -248.767 397.973 -31.043 24.6308 -24.2035 -226.405 -81.7778 PRESSAVG: 482050 37.5591 -29.7433 -42.5193 118.817 40.3035 -31.6673 70.7666 76.7559 69.8673 GPRESSAVG: 482050 42.4953 -30.6694 -40.9096 120.433 39.7456 -26.5083 62.8539 69.5323 66.8966 ENERGY: 482050 2756.1941 11898.1161 6388.7402 248.5143 -122609.1913 1855.6092 725.6025 0.0000 30677.0639 -68059.3511 298.7287 -67846.3530 -67843.2113 298.5136 1.1775 18.1283 457055.2406 49.2433 49.7125 TCL: membrane dimensions at step 231100: {16.4171429157 -15.16445752} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5215 5218 5284 5482 5533 5611 5737 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 21124 22504 23266 23452 23800 24538 25804 25921 26593 26704 26977 27397 28159 28861 28984 30702 30945 34717 36642 40900 40939 41710 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4996 5200 5323 5554 5608 5662 9855 9894 9906 9939 10098 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 14955 15057 15249 15288 15357 15387 15396 15471 15825 16026 16068 19000 19030 19060 19123 19147 19387 19411 19558 19564 19609 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38677 38746 39532 39643 39694 39985 43138 43858 45094 45250 45439 46924 TCL: Reassign waters to push at step: 231100 PRESSURE: 482100 90.2211 42.2155 137.235 349.604 523.841 95.6174 33.9746 355.829 497.665 GPRESSURE: 482100 209.802 -31.4588 150.367 374.81 583.539 176.941 100.045 256.292 449.885 PRESSAVG: 482100 -9.2379 -8.54097 6.94096 237.171 77.6017 108.614 24.5756 220.363 -6.28124 GPRESSAVG: 482100 -14.6516 -10.8929 10.8651 242.393 80.6109 104.491 24.6405 235.381 -5.36934 ENERGY: 482100 2719.8292 11938.9418 6363.2662 244.1360 -122549.8351 1902.4302 731.3792 0.0000 30741.1881 -67908.6644 299.3531 -67695.1930 -67693.8145 298.8061 370.5756 414.4088 456449.0453 20.6942 20.1966 PRESSURE: 482150 -58.0856 195.741 73.1698 392.055 -85.7573 -177.972 -119.945 -172.269 -390.563 GPRESSURE: 482150 -206.22 145.503 168.412 302.745 -17.3995 -243.214 -127.209 -155.295 -272.375 PRESSAVG: 482150 17.6621 -106.581 14.6021 199.419 80.1608 -139.107 -136.595 47.4581 -13.9568 GPRESSAVG: 482150 16.4355 -104.594 20.4108 192.956 69.1969 -129.498 -126.528 21.9521 -8.1134 ENERGY: 482150 2782.7501 11938.9653 6354.0863 256.5487 -122519.0372 1799.8248 721.7707 0.0000 30861.7885 -67803.3028 300.5275 -67590.6610 -67587.9409 299.6812 -178.1354 -165.3316 457233.4890 27.9554 25.8397 TCL: membrane dimensions at step 231200: {16.4480002022 -15.1489694764} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5533 5611 5713 5827 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10275 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 21124 22504 23266 23452 23800 24538 25804 25921 26512 26593 26704 26977 27235 27397 28861 28984 30702 30945 34717 40939 41710 43003 45787 46000 46627 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4681 4771 4777 4855 4996 5200 5323 5608 5662 9855 9894 9906 9939 10188 10350 10461 10545 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15387 15396 15471 15825 15849 16068 19000 19030 19060 19123 19147 19411 19564 19609 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28120 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38677 38746 38833 39643 39985 43858 45217 45250 45439 46924 TCL: Reassign waters to push at step: 231200 PRESSURE: 482200 -220.779 273.363 263.73 359.221 262.79 119.925 2.05503 -160.806 202.132 GPRESSURE: 482200 -180.973 125.72 186.373 290.411 349.46 84.1451 -147.207 -203.995 192.015 PRESSAVG: 482200 -8.78378 32.8539 167.793 148.718 5.36571 -52.7835 -112.923 -220.008 -32.9393 GPRESSAVG: 482200 -12.5364 40.9782 161.923 150.643 8.29309 -60.5406 -117.393 -210.353 -26.7468 ENERGY: 482200 2704.1223 12025.0197 6360.6304 245.7432 -122352.0578 1774.9466 727.1199 0.0000 30752.9938 -67761.4820 299.4681 -67546.1013 -67553.7527 299.8459 81.3811 120.1676 456067.4409 -12.1191 -10.3300 PRESSURE: 482250 -67.6451 -470.89 -162.877 -193.021 -109.173 193.618 -274.411 83.8506 -476.83 GPRESSURE: 482250 -0.33987 -376.847 -134.25 -141.675 -67.5545 147.608 -254.671 153.455 -480.346 PRESSAVG: 482250 40.3185 -182.177 80.8549 14.9735 24.4901 129.904 -147.204 -29.3725 -40.5982 GPRESSAVG: 482250 48.3348 -180.259 77.0614 5.52835 30.9784 144.235 -151.799 -27.2381 -50.5914 ENERGY: 482250 2757.4525 12020.8940 6317.7875 269.3813 -122306.9948 1752.3259 723.9123 0.0000 30841.8942 -67623.3471 300.3337 -67409.6194 -67410.0802 300.0952 -217.8826 -182.7468 456866.6162 8.0701 9.5739 TCL: membrane dimensions at step 231300: {16.3932267405 -15.1737545849} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5611 5713 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 21124 22504 23266 23800 24538 25804 25921 26512 26593 27235 28159 28861 28984 30702 30945 32819 34717 40486 40900 40939 41710 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4996 5200 5323 5554 5608 5662 9855 9894 9906 9939 9945 10188 10350 10461 10545 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15357 15387 15396 15825 16068 19000 19030 19060 19123 19147 19333 19387 19411 19564 19609 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 38746 39643 39895 39985 43138 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 231300 PRESSURE: 482300 72.1165 131.943 -259.918 378.555 8.82463 315.572 79.937 172.087 -189.455 GPRESSURE: 482300 78.0297 112.421 -233.177 279.445 -7.37125 285.648 109.807 157.876 -102.248 PRESSAVG: 482300 49.8065 -107.952 -88.1626 178.58 28.2204 39.6588 46.6494 -70.1546 -7.70973 GPRESSAVG: 482300 43.3331 -107.295 -82.901 182.872 22.0209 39.6044 45.978 -63.9845 4.04627 ENERGY: 482300 2740.1598 12080.0134 6328.5096 268.6406 -122270.8168 1637.6494 742.1268 0.0000 30855.2242 -67618.4931 300.4636 -67400.5374 -67413.2426 299.7603 -36.1713 -10.5298 457001.9549 23.4391 23.1334 PRESSURE: 482350 -135.419 372.203 -17.7835 488.376 -58.8031 286.238 121.414 153.136 -127.534 GPRESSURE: 482350 45.2564 364.901 -123.288 467.901 -216.728 124.031 34.278 184.728 -35.8661 PRESSAVG: 482350 72.2992 81.9722 -137.396 297.089 -48.1687 20.7969 127.944 -113.886 49.0663 GPRESSAVG: 482350 84.4997 79.7972 -147.567 289.469 -53.2155 17.6356 130.438 -113.946 43.0392 ENERGY: 482350 2746.3625 12013.2520 6343.4042 270.6371 -122154.3203 1643.9295 723.6948 0.0000 30810.5290 -67602.5112 300.0283 -67387.8344 -67390.9493 300.1456 -107.2521 -69.1124 457133.2353 24.3989 24.7745 TCL: membrane dimensions at step 231400: {16.4219352151 -15.2107877584} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5416 5533 5611 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19390 19711 19981 20209 20485 21124 23266 23800 24538 25804 26512 26593 27235 27397 28159 28861 28984 30702 30945 34717 40486 40900 40939 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4996 5200 5554 5608 5662 9855 9894 9906 9939 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15357 15387 15396 15825 16068 16077 19000 19030 19060 19123 19147 19333 19387 19411 19564 19609 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 38746 38833 39532 39643 39985 43138 43858 45094 45250 45439 46924 TCL: Reassign waters to push at step: 231400 PRESSURE: 482400 525.484 133.325 167.182 52.1262 49.2803 -395.501 158.238 -170.481 398.69 GPRESSURE: 482400 583.589 116.338 216.044 115.297 25.058 -331.165 78.9231 -133.556 411.228 PRESSAVG: 482400 30.5904 190.138 35.1419 189.711 -62.7428 77.0876 52.5147 67.8732 9.85985 GPRESSAVG: 482400 20.2724 198.155 40.2207 208.988 -61.3113 86.8949 47.561 57.8515 15.6288 ENERGY: 482400 2719.7718 12012.0994 6330.1657 261.2797 -122504.4067 1901.2833 724.2085 0.0000 31016.8554 -67538.7429 302.0375 -67326.4118 -67316.1011 300.4022 324.4848 339.9585 457634.4978 -7.4309 -8.4700 PRESSURE: 482450 -505.414 -279.415 95.717 -231.674 -127.576 -360.139 18.1615 -48.2397 -12.8658 GPRESSURE: 482450 -373.255 -292.309 209.33 -326.951 -156.856 -314.581 88.9444 -85.643 -32.0377 PRESSAVG: 482450 -44.9685 -13.0933 72.2817 -82.5835 35.2605 -332.879 42.5253 -19.4389 -10.7478 GPRESSAVG: 482450 -41.8213 -11.5069 66.6707 -93.3603 40.4964 -328.808 40.9769 -26.8029 -11.7755 ENERGY: 482450 2801.3949 12072.8190 6323.7857 249.8511 -122249.7180 1850.9068 707.6420 0.0000 30769.6632 -67473.6554 299.6304 -67260.5911 -67253.4808 300.2009 -215.2853 -187.3828 458029.7154 -6.8186 -4.3668 TCL: membrane dimensions at step 231500: {16.4111485673 -15.2540706244} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5611 5713 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19390 19711 19981 20209 20485 21124 23266 23800 24538 25804 26512 26593 26977 27235 27397 28861 28984 30945 32819 34717 36642 40486 40900 40939 41710 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4996 5200 5323 5554 5608 5662 9855 9906 9939 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 14955 15057 15249 15288 15357 15387 15396 15717 15825 16068 16077 19030 19060 19123 19147 19333 19411 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 38746 39532 39643 39985 43138 43858 45094 45250 45439 46924 TCL: Reassign waters to push at step: 231500 PRESSURE: 482500 168.59 -264.308 412.001 47.8912 232.768 -9.81525 172.752 256.531 -293.885 GPRESSURE: 482500 321.624 -226.844 425.707 67.07 175.247 -62.3164 -53.5582 112.787 -328.282 PRESSAVG: 482500 80.2457 -185.488 81.2297 -5.25043 85.5892 -440.732 -88.5446 -70.3516 46.3033 GPRESSAVG: 482500 86.1276 -196.312 87.8944 -0.00290092 78.7533 -440.179 -88.2379 -56.0675 50.0484 TIMING: 482500 CPU: 6509.45, 0.0279358/step Wall: 6509.45, 0.0279358/step, 0.151319 hours remaining, 87814 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 482500 2715.0624 11962.8288 6369.4588 281.1455 -122403.1572 1968.3466 720.5485 0.0000 31020.9053 -67364.8612 302.0769 -67150.4712 -67144.2338 301.5926 35.8243 56.1963 456739.1817 70.7128 71.6431 PRESSURE: 482550 -256.777 -52.1865 -410.667 483.009 171.748 187.389 -382.396 143.526 531.203 GPRESSURE: 482550 -178.722 -61.1148 -324.509 504.092 308.052 266.664 -265.935 134.988 410.195 PRESSAVG: 482550 -26.7056 -254.074 -8.77183 153.352 -38.2954 -134.712 -200.633 -82.1283 87.2714 GPRESSAVG: 482550 -27.5354 -248.175 -20.2121 150.321 -29.4427 -136.754 -185.705 -95.1659 82.4601 ENERGY: 482550 2775.7849 12067.0374 6330.1576 249.7861 -122179.7007 1795.8374 726.4708 0.0000 30880.2447 -67354.3817 300.7072 -67136.8492 -67141.6409 301.7598 148.7250 179.8416 456576.8633 7.4235 8.4940 TCL: membrane dimensions at step 231600: {16.4101688073 -15.26472903} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5611 5713 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19390 19711 19981 20209 20485 20539 21124 22084 23266 23800 24538 25804 25921 26593 26704 26977 27235 27397 28159 28861 28984 30945 32819 34717 36642 40486 40810 40900 40939 41395 41710 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4897 4996 5200 5554 5608 5662 9855 9906 9939 10188 10350 10461 10590 10596 10680 10698 10818 10821 14955 15057 15249 15288 15387 15396 15471 15717 15825 16068 16077 19030 19060 19123 19147 19387 19411 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38197 38497 38644 38677 38746 39643 40264 43138 43858 45094 45217 45250 45253 45439 46924 TCL: Reassign waters to push at step: 231600 PRESSURE: 482600 222.977 105.309 -423.243 392.863 -205.429 117.806 -165.291 -59.0899 329.415 GPRESSURE: 482600 201.447 66.8741 -392.458 419.627 -160.907 87.167 -41.3081 -157.069 432.957 PRESSAVG: 482600 0.417694 -248.427 -156.358 214.559 -33.9913 -99.1486 -3.50621 -200.127 -62.1038 GPRESSAVG: 482600 -2.81087 -249.367 -144.526 217.01 -30.4992 -100.198 -12.9373 -199.289 -64.5635 ENERGY: 482600 2792.0541 12154.9746 6282.4735 248.2309 -122228.4714 1781.2369 700.4133 0.0000 30946.0825 -67323.0055 301.3483 -67104.5617 -67113.2259 301.5951 115.6542 157.8326 456249.0248 -31.8924 -32.6245 PRESSURE: 482650 158.926 -321.754 74.3355 -370.027 389.437 -24.2174 281.676 -157.221 -71.8803 GPRESSURE: 482650 200.59 -354.095 120.638 -346.965 344.663 -59.81 274.596 -108.009 -29.8041 PRESSAVG: 482650 50.8915 -78.2722 57.8893 -29.2332 47.4232 61.5965 262.312 -87.6326 21.377 GPRESSAVG: 482650 49.838 -82.5293 65.1779 -16.1757 48.8274 66.1166 272.84 -86.6594 26.078 ENERGY: 482650 2755.4489 12121.9036 6344.7192 250.9769 -122105.0614 1781.1761 717.1938 0.0000 30904.8644 -67228.7785 300.9469 -67010.6076 -67018.9750 302.2143 158.8277 171.8161 456221.5308 39.8972 41.5811 TCL: membrane dimensions at step 231700: {16.4331721848 -15.2849610385} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5215 5218 5284 5482 5533 5611 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19270 19300 19342 19390 19711 19981 20209 20485 21124 21874 23266 23800 24538 25804 25921 26512 26593 26977 28159 28291 28861 28984 30702 30945 32819 34717 36642 40486 40810 40900 40939 41395 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4681 4771 4777 4855 4996 5200 5554 5608 5662 9855 9906 9939 10350 10461 10590 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15387 15396 15717 15825 16068 16077 19030 19060 19147 19387 19411 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38197 38497 38644 38677 39643 39694 39985 43138 43858 45094 45217 45250 45253 45439 46924 TCL: Reassign waters to push at step: 231700 PRESSURE: 482700 10.8725 19.1295 175.509 100.984 -10.2242 64.0122 220.555 210.358 467.752 GPRESSURE: 482700 31.2611 -128.097 138.631 177.571 128.075 -61.7248 149.641 364.869 383.848 PRESSAVG: 482700 -60.6502 -102.35 238.695 -110.18 -41.4921 205.544 378.738 187.023 -6.43082 GPRESSAVG: 482700 -61.0645 -101.243 231.912 -113.224 -39.294 206.367 371.573 191.488 -2.58279 ENERGY: 482700 2784.4820 12042.9839 6339.3412 257.9083 -122101.5230 1796.6394 728.4608 0.0000 30836.2146 -67315.4928 300.2784 -67098.4301 -67102.4736 300.6779 156.1333 181.0614 456038.2969 -36.1910 -34.3138 PRESSURE: 482750 -347.372 -30.7614 18.043 195.461 -79.5078 -469.518 -10.5551 -149.143 -379.315 GPRESSURE: 482750 -265.455 -30.2725 -37.93 241.85 -158.408 -662.097 -78.2306 -61.9683 -308.002 PRESSAVG: 482750 7.51108 78.8897 71.9503 221.633 34.595 5.82206 101.425 251.487 39.5021 GPRESSAVG: 482750 17.3995 77.7774 68.9693 226.009 22.2607 14.147 99.8491 245.962 38.2026 ENERGY: 482750 2788.2818 12152.4136 6294.3858 264.5825 -121806.9218 1420.7904 752.0104 0.0000 30986.6887 -67147.7687 301.7437 -66935.1886 -66920.6764 301.1703 -268.7318 -243.9550 456186.7262 27.2027 25.9542 TCL: membrane dimensions at step 231800: {16.3751064344 -15.2870611654} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5611 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19390 19711 19981 20209 20485 20539 20644 21124 21874 23266 23800 24538 25804 26593 26977 28159 28861 28984 30702 30945 32819 34717 36642 40486 40810 40900 40939 42904 43003 45787 46000 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5200 5554 5608 5662 9855 9906 9939 10350 10461 10464 10590 10596 10680 10698 10818 10821 14955 15057 15249 15288 15387 15396 15471 15717 15825 16068 16077 19000 19030 19060 19123 19147 19387 19411 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 38833 39532 39643 39694 39985 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 231800 PRESSURE: 482800 -299.031 45.4534 -329.681 189.968 -503.324 4.60703 -238.363 49.3209 235.22 GPRESSURE: 482800 -222.342 92.4587 -202.119 187.748 -371.99 -91.2918 -139.36 173.567 119.598 PRESSAVG: 482800 77.7703 186.475 -148.18 396.112 -9.73905 -130.984 -104.28 93.6325 19.1371 GPRESSAVG: 482800 69.3445 190.121 -134.227 396.312 -1.48766 -139.678 -99.4658 95.8816 17.247 ENERGY: 482800 2744.5534 12029.3906 6271.6655 249.4158 -121801.7126 1647.0156 717.7852 0.0000 30980.5552 -67161.3313 301.6840 -66943.5583 -66945.8458 301.5329 -189.0451 -158.2450 456453.1571 29.0561 28.3679 PRESSURE: 482850 -243.676 -208.721 -15.8313 -105.225 513.721 506.846 -161.118 269.482 -308.948 GPRESSURE: 482850 -68.9816 -204.023 -32.3137 -173.835 455.498 455.46 -158.72 262.81 -404.557 PRESSAVG: 482850 -103.569 47.2377 -224.644 171.422 24.7189 125.286 -237.408 -2.0347 -54.984 GPRESSAVG: 482850 -92.295 43.5321 -220.607 162.487 19.8587 132.526 -240.528 -2.24605 -63.7068 ENERGY: 482850 2756.7609 12023.0464 6322.7797 256.6036 -122047.8991 1692.0256 723.6013 0.0000 30904.7200 -67368.3618 300.9455 -67153.3997 -67143.4753 301.4423 -12.9677 -6.0137 455511.9385 -44.6113 -45.3810 TCL: membrane dimensions at step 231900: {16.3995871035 -15.2643444716} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5215 5218 5284 5482 5533 5611 5740 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10479 10575 10719 10836 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 20644 23266 23452 23800 24538 25804 26593 27235 28159 28861 28984 30702 30945 32819 34717 36642 40486 40810 40900 40939 43003 45787 46000 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4897 4996 5158 5200 5323 5554 5608 5662 9855 9906 9939 10188 10320 10350 10461 10464 10545 10590 10596 10680 10698 10818 10821 14955 15066 15249 15288 15387 15396 15717 15825 16068 16077 19000 19030 19060 19123 19147 19387 19411 19609 19633 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38671 38677 38833 39643 39694 39895 43138 45217 45250 45253 45439 46924 TCL: Reassign waters to push at step: 231900 PRESSURE: 482900 601.851 -306.131 -264.539 -172.707 528.631 16.2552 -256.871 -363.268 256.684 GPRESSURE: 482900 521.447 -293.355 -378.097 -231.18 575.604 140.549 -252.915 -368.62 366.396 PRESSAVG: 482900 -12.4668 -112.717 -198.683 19.6835 19.9606 152.565 -249.243 -203.721 23.0954 GPRESSAVG: 482900 -29.2098 -125.677 -208.033 14.5225 22.5971 142.563 -241.033 -201.398 34.4886 ENERGY: 482900 2731.5491 12124.8783 6287.7793 277.7852 -122138.6215 1748.1011 725.9711 0.0000 30802.1592 -67440.3982 299.9468 -67221.5251 -67230.9850 300.8635 462.3889 487.8158 456107.9603 10.1964 9.2920 PRESSURE: 482950 -37.7175 -168.829 22.2447 -130.711 -26.0577 444.357 282.915 493.767 109.26 GPRESSURE: 482950 70.7636 -159.325 -54.4363 -130.269 -3.54774 364.79 359.961 331.393 68.9309 PRESSAVG: 482950 -58.9681 -106.159 -26.2036 -9.14943 99.4762 55.1523 60.7957 -88.3189 2.41146 GPRESSAVG: 482950 -53.2993 -88.2833 -24.3533 -10.0718 99.1527 68.9319 53.1896 -98.954 1.9217 ENERGY: 482950 2811.7744 11885.4413 6270.1739 261.1393 -122245.0558 1830.5730 716.6996 0.0000 30945.6436 -67523.6108 301.3440 -67310.8429 -67299.5198 299.9465 15.1615 45.3823 456140.0018 14.3065 15.9250 TCL: membrane dimensions at step 232000: {16.4080995533 -15.2378963854} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 10836 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 21124 23266 23800 24538 25804 25921 26593 27235 28861 28984 30945 34717 36642 40486 40810 40900 40939 41710 42904 43003 45787 46000 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4897 4996 5158 5200 5554 5608 5662 9855 9906 9939 10098 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 14955 15249 15288 15387 15396 15471 15717 15825 16068 16077 19030 19060 19147 19387 19411 19609 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28120 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38671 38677 38833 39532 39643 39895 43138 45217 45253 45439 46924 TCL: Reassign waters to push at step: 232000 PRESSURE: 483000 360.604 18.1194 -118.573 38.1464 471.519 -295.7 105.082 -49.8296 471.138 GPRESSURE: 483000 310.241 78.276 -36.9276 30.6209 574.654 -201.57 81.2248 -6.21221 469.597 PRESSAVG: 483000 11.5835 21.8147 -105.558 21.715 -48.3733 -108.88 157.393 102.177 27.0388 GPRESSAVG: 483000 9.30932 17.4297 -108.585 26.3609 -41.2756 -118.047 159.917 103.207 22.8698 TIMING: 483000 CPU: 6523.46, 0.028023/step Wall: 6523.46, 0.028023/step, 0.147899 hours remaining, 87987 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 483000 2807.2178 11930.9060 6335.2600 251.4856 -122196.4777 1850.7812 730.8533 0.0000 30927.2325 -67362.7413 301.1648 -67146.0315 -67148.5145 300.9431 434.4202 451.4975 456221.3708 -3.2503 -3.0322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 483000 WRITING COORDINATES TO DCD FILE AT STEP 483000 WRITING COORDINATES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 483050 -176.362 -21.439 22.2905 189.161 205.52 59.2365 139.024 -57.1442 408.066 GPRESSURE: 483050 -146.113 -65.3315 -48.0069 155.113 200.231 -55.1177 160.9 46.2009 474.966 PRESSAVG: 483050 -104.813 -30.8805 78.9664 79.152 -19.667 158.087 225.552 243.812 -108.022 GPRESSAVG: 483050 -101.184 -26.8082 80.0057 75.575 -15.4211 154.862 232.361 240.521 -105.365 ENERGY: 483050 2712.4714 11966.1572 6281.0145 244.4271 -122044.7220 1787.0131 706.9564 0.0000 31106.9228 -67239.7596 302.9146 -67025.3503 -67018.8253 300.8248 145.7415 176.3615 456675.2341 -77.5006 -73.9900 TCL: membrane dimensions at step 232100: {16.3990104866 -15.2835176898} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5215 5218 5284 5416 5533 5611 5740 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 20644 21124 23266 23773 23800 24538 25804 26593 27235 28291 28861 28984 30945 32819 34717 36642 40810 40900 40939 42904 43003 45787 46000 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4996 5158 5200 5554 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10596 10680 10698 10821 14955 15066 15249 15288 15357 15387 15396 15471 15717 15825 16068 16077 19000 19030 19060 19147 19234 19387 19411 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38671 38677 38833 39532 39643 39694 43138 45094 45217 45253 45439 46924 TCL: Reassign waters to push at step: 232100 PRESSURE: 483100 -38.259 4.07238 -407.059 262.692 -246.433 86.4595 -352.823 -256.11 142.312 GPRESSURE: 483100 158.12 -2.32731 -304.63 194.504 -232.73 6.05116 -410.209 -256.443 46.6861 PRESSAVG: 483100 135.247 79.7652 -3.55545 324.496 21.1095 168.083 67.1893 -65.4639 58.1481 GPRESSAVG: 483100 136.104 64.8272 -5.5427 323.514 20.7761 167.823 61.6717 -67.5147 53.5979 ENERGY: 483100 2758.7233 12052.5581 6289.6669 253.9780 -121816.9354 1745.7168 721.8604 0.0000 30799.4990 -67194.9329 299.9209 -66976.0818 -66986.5246 301.7274 -47.4599 -9.3078 457105.1816 71.5014 70.1594 PRESSURE: 483150 410.99 -178.984 -142.348 -7.12415 292.459 -385.883 -222.794 -731.554 176.782 GPRESSURE: 483150 263.151 -81.5341 -29.0459 144.294 358.086 -245.758 -248.108 -708.793 301.823 PRESSAVG: 483150 -15.5219 -138.725 -289.808 73.1071 39.8537 6.63292 -268.236 -380.806 -10.1075 GPRESSAVG: 483150 -6.97536 -140.945 -293.068 86.2492 38.709 11.7847 -268.95 -378.486 -16.5635 ENERGY: 483150 2740.8216 12101.8524 6299.7754 256.4987 -122042.1316 1767.3678 717.4233 0.0000 30944.3945 -67213.9980 301.3319 -66995.5075 -67002.6997 301.3438 293.4103 307.6868 456555.5123 4.7414 5.0567 TCL: membrane dimensions at step 232200: {16.3960966918 -15.3087943391} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5215 5218 5284 5482 5533 5611 5740 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 20644 21124 23773 23800 24538 25804 26593 27235 28291 28861 28984 30702 30945 32819 34717 40486 40810 40900 42904 43003 45787 46000 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5554 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10596 10680 10698 10818 10821 14955 15066 15249 15288 15357 15387 15396 15471 15825 16068 16077 19000 19030 19060 19147 19387 19411 19558 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38671 38677 38833 39532 39643 39694 39895 40264 43138 45217 45253 45439 46924 TCL: Reassign waters to push at step: 232200 PRESSURE: 483200 102.183 -325.486 -221.797 -107.146 575.688 93.9158 -253.667 138.227 -281.683 GPRESSURE: 483200 48.1093 -293.743 -264.934 -186.009 565.988 -13.1987 -81.2765 226.96 -126.336 PRESSAVG: 483200 -56.9946 -187.246 -242.969 37.5753 -30.805 -172.352 -349.377 -282.989 -40.8311 GPRESSAVG: 483200 -64.2359 -183.888 -247.906 33.0242 -33.0039 -183.947 -339.499 -269.834 -28.2021 ENERGY: 483200 2774.9306 11950.9615 6307.9184 267.6820 -121833.1551 1740.3866 728.5777 0.0000 30896.0996 -67166.5987 300.8616 -66950.4202 -66952.9532 301.7574 132.0627 162.5873 456933.0883 -42.8769 -41.8140 PRESSURE: 483250 -38.7853 110.061 -56.4496 21.5259 -225.608 166.581 -75.6711 201.887 -74.1058 GPRESSURE: 483250 52.4858 75.6839 -93.9668 32.5875 -133.068 177.412 -163.538 118.733 -217.816 PRESSAVG: 483250 30.8469 -127.904 -94.6291 -48.9642 -0.541172 59.5706 -133.916 118.461 54.3785 GPRESSAVG: 483250 36.3599 -135.702 -83.0448 -60.2305 -3.083 63.8884 -140.67 103.832 52.9701 ENERGY: 483250 2791.5471 12003.3225 6284.5820 268.0512 -122078.3337 1885.4016 715.8369 0.0000 30872.9561 -67256.6364 300.6362 -67040.6630 -67041.5839 301.3001 -112.8332 -99.4662 457063.2879 28.2281 28.7490 TCL: membrane dimensions at step 232300: {16.4118680299 -15.283829825} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10479 10719 10836 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 20644 23266 23773 23800 24538 25804 28159 28291 28861 28984 30702 30945 32819 34717 40810 40900 41395 42904 43003 45787 46000 46627 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5554 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 14955 15066 15249 15288 15357 15387 15396 15471 15825 16068 19030 19060 19123 19147 19387 19411 19558 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 38833 39532 39643 39694 39895 43138 45250 45253 45439 46924 TCL: Reassign waters to push at step: 232300 PRESSURE: 483300 12.9767 383.258 287.127 216.775 -570.282 68.1798 -46.2025 61.5179 -438.568 GPRESSURE: 483300 -185.024 459.79 192.632 187.234 -372.791 -19.7914 196.176 12.5692 -394.954 PRESSAVG: 483300 64.0743 177.196 234.903 -3.11194 -17.782 87.5616 63.9373 103.342 -16.8139 GPRESSAVG: 483300 55.9949 188.659 228.097 -3.37513 -11.1946 79.3479 63.962 115.682 -13.065 ENERGY: 483300 2708.7981 12073.2699 6304.1983 243.2299 -121877.6405 1639.8290 736.7069 0.0000 31026.7520 -67144.8564 302.1339 -66927.0357 -66936.3240 302.3663 -331.9577 -317.5894 457608.8171 9.8261 10.5784 PRESSURE: 483350 95.3953 155.027 357.617 196.694 360.551 -25.9244 -105.455 -49.4707 -272.241 GPRESSURE: 483350 233.447 189.235 438.99 148.508 258.158 101.903 94.5465 -42.2138 -280.998 PRESSAVG: 483350 -107.354 45.2745 454.414 -10.2851 42.5938 89.5915 37.9773 83.5678 13.3596 GPRESSAVG: 483350 -99.5734 39.7541 459.47 -3.64046 39.5435 99.8414 38.7911 74.6096 5.87175 ENERGY: 483350 2802.2560 12022.5985 6259.3203 247.8408 -121689.0374 1654.5242 712.1178 0.0000 30747.5684 -67242.8114 299.4152 -67025.7710 -67029.2294 301.1343 61.2351 70.2025 457319.2679 -17.1336 -18.0527 LDB: TIME 6543.63 LOAD: AVG 2.60813 MAX 2.72536 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691132 LDB: TIME 6543.64 LOAD: AVG 2.60813 MAX 2.65704 PROXIES: TOTAL 457 MAXPE 9 MAXPATCH 9 Refine 0.691132 TCL: membrane dimensions at step 232400: {16.4619052651 -15.335727448} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10479 10575 10719 10836 11181 14982 15162 15264 15345 15462 15633 15804 15870 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26593 26977 27235 28159 28291 28861 28984 30702 30945 34717 40810 40900 41395 41710 42904 43003 45787 46000 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4897 4996 5200 5554 5608 5662 9855 9906 9939 9945 10188 10350 10434 10461 10596 10680 10698 10821 14955 15249 15288 15357 15387 15396 15471 15825 16068 16077 19030 19060 19123 19147 19387 19411 19558 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 37447 37558 38086 38497 38644 38677 38833 39532 39643 39694 39895 43138 43858 45094 45253 45439 46924 TCL: Reassign waters to push at step: 232400 PRESSURE: 483400 101.689 181.636 396.979 265.016 -78.3106 148.037 199.414 146.387 -503.634 GPRESSURE: 483400 43.6368 50.8654 311.827 274.63 48.0009 218.802 272.055 158.523 -497.548 PRESSAVG: 483400 -40.4792 69.189 279.701 143.018 -47.0629 -57.8467 -99.501 -113.777 -50.1412 GPRESSAVG: 483400 -42.7694 67.9567 269.736 139.218 -45.0867 -53.6598 -90.7582 -118.953 -46.3063 ENERGY: 483400 2800.0211 11964.4697 6275.8166 261.8707 -122138.8427 1842.1255 712.4062 0.0000 30886.5858 -67395.5471 300.7689 -67180.3285 -67177.7130 300.8679 -160.0850 -135.3034 457564.4102 -45.8944 -44.7208 PRESSURE: 483450 371.646 -222.418 -49.573 -0.0269884 -80.5129 -17.4373 -80.8755 30.3986 -323.389 GPRESSURE: 483450 359.305 -193.448 18.4027 -35.5061 -32.4794 1.98919 17.483 -103.525 -313.25 PRESSAVG: 483450 29.9708 55.3958 55.4327 169.592 -19.6518 -80.14 -52.4773 -4.74807 11.1394 GPRESSAVG: 483450 27.7191 61.4646 58.4938 164.016 -18.5872 -89.6311 -65.0294 0.362151 14.5357 ENERGY: 483450 2837.2537 12019.4070 6295.0218 268.8889 -121904.9703 1813.3486 715.4127 0.0000 30729.7882 -67225.8494 299.2421 -67012.9109 -67006.4307 300.4415 -10.7518 4.5253 456996.3029 7.1528 7.8892 TCL: membrane dimensions at step 232500: {16.443594301 -15.3191998407} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10479 10575 10719 10836 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26593 27235 28159 28291 28861 28984 30702 30945 32819 34717 40486 40810 40900 41395 41710 42904 43003 45787 46000 TCL: Waters to push Down: 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4897 4996 5200 5554 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10596 10680 10698 10818 10821 14955 15066 15249 15288 15357 15387 15396 15471 15825 16068 16077 19030 19060 19123 19147 19234 19411 19558 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 34726 34732 36588 36657 36723 37447 37558 38086 38497 38677 38833 39532 39643 39895 43138 43858 45094 45217 45253 45439 46924 TCL: Reassign waters to push at step: 232500 PRESSURE: 483500 16.7622 -488.337 -38.6677 -296.891 -516.553 0.456314 88.1726 -192.563 -886.002 GPRESSURE: 483500 29.9723 -496.044 -34.1785 -233.703 -464.576 69.7256 73.9907 -132.244 -884.554 PRESSAVG: 483500 -58.1526 -64.6064 -88.3648 150.599 -10.529 -192.587 -41.8231 -232.992 70.8274 GPRESSAVG: 483500 -55.1746 -65.694 -89.1032 153.125 -7.14877 -189.983 -38.1007 -231.058 59.7603 TIMING: 483500 CPU: 6537.55, 0.028192/step Wall: 6537.55, 0.028192/step, 0.144876 hours remaining, 87860 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 483500 2806.0938 11994.9761 6286.0173 259.3360 -121765.2644 1385.4857 718.1194 0.0000 31006.2849 -67308.9511 301.9346 -67096.2015 -67085.5660 301.0186 -461.9308 -439.7193 457671.3818 0.7153 -0.8544 PRESSURE: 483550 -162.646 -324.533 -454.469 -131.814 245.962 175.475 -151.823 -329.765 -370.623 GPRESSURE: 483550 -44.5041 -357.013 -562.115 -187.104 215.619 220.366 -132.577 -459.08 -362.651 PRESSAVG: 483550 -2.99176 -233.278 -279.012 -66.8595 7.97543 107.076 -38.138 -274.521 -2.26162 GPRESSAVG: 483550 3.43138 -233.894 -272.552 -58.5132 4.32989 117.358 -41.6862 -271.074 -2.27574 ENERGY: 483550 2773.4799 12070.9484 6326.0631 259.4402 -122020.6082 1705.5488 725.8439 0.0000 30865.4760 -67293.8080 300.5634 -67077.6042 -67080.9574 300.6258 -95.7688 -63.8452 457679.7214 0.9073 1.8285 TCL: membrane dimensions at step 232600: {16.4541612806 -15.3251682275} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10479 10719 10836 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 20644 21124 23266 23452 23800 24538 25804 26593 27235 28159 28291 28861 28984 30702 30945 32819 34717 36642 40486 40810 40900 40939 41710 42904 43003 45787 46000 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4897 4996 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10545 10596 10680 10698 10818 10821 15066 15249 15288 15357 15387 15396 15471 15825 16068 16077 19030 19060 19147 19387 19411 19558 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 38086 38497 38677 38833 39532 39643 39694 40264 43138 43858 45094 45217 45253 45439 46924 TCL: Reassign waters to push at step: 232600 PRESSURE: 483600 575.539 -244.877 -168.166 -18.7877 116.406 420.194 -30.1346 -94.6354 311.133 GPRESSURE: 483600 583.889 -329.781 -192.492 112.342 211.658 260.768 63.0065 -156.993 253.776 PRESSAVG: 483600 36.4333 -135.94 -309.447 83.6088 45.6031 318.577 -53.584 -268.636 40.4843 GPRESSAVG: 483600 32.8866 -130.35 -315.45 80.4982 52.3182 304.145 -47.9832 -282.53 34.2754 ENERGY: 483600 2805.1958 12058.5374 6283.4518 247.8302 -122240.0348 1885.7356 704.9747 0.0000 31013.7001 -67240.6092 302.0068 -67025.8221 -67020.7804 301.2742 334.3591 349.7740 457336.3582 40.8402 39.8267 PRESSURE: 483650 -529.232 -61.0605 69.6796 281.915 -344.598 623.463 -84.0603 191.041 371.688 GPRESSURE: 483650 -500.639 -77.025 53.9962 316.441 -299.745 860.64 -110.28 -33.4452 391.116 PRESSAVG: 483650 49.3088 -57.0956 -86.5047 222.337 68.9807 251.171 -96.992 -136.778 -65.7884 GPRESSAVG: 483650 49.8302 -63.6704 -75.2847 229.135 61.7127 256.973 -97.7756 -118.505 -55.3605 ENERGY: 483650 2839.0141 11920.5648 6240.9935 271.4212 -122180.5121 1819.6265 735.6605 0.0000 30993.2333 -67359.9983 301.8075 -67143.2760 -67145.9557 301.3978 -167.3806 -136.4228 457920.6216 17.5004 18.7275 TCL: membrane dimensions at step 232700: {16.452039003 -15.2845736451} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10575 10719 10836 11181 14982 15162 15264 15345 15633 15804 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 20644 22084 23266 23800 24538 25804 26593 28159 28861 28984 30702 30945 32819 34717 40486 40810 40900 42904 43003 45787 46000 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4996 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 14955 15066 15249 15288 15357 15387 15396 15825 16068 16077 19030 19060 19147 19387 19411 19558 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38677 38833 39532 39643 39694 40126 43138 43858 45094 45217 45253 45439 46924 TCL: Reassign waters to push at step: 232700 PRESSURE: 483700 -400.644 309.925 -203.29 509.909 -358.705 298.464 -373.088 39.0427 278.348 GPRESSURE: 483700 -436.592 213.332 -164.268 450.527 -235.377 253.039 -210.973 -76.5079 283.674 PRESSAVG: 483700 13.6366 -60.9106 22.1194 194.134 30.5946 507.203 -162.037 122.24 -24.2017 GPRESSAVG: 483700 8.01897 -59.1359 27.5179 186.319 29.5306 499.817 -164.396 121.135 -24.7941 ENERGY: 483700 2808.6681 12121.3631 6263.0375 248.2966 -121962.8986 1545.9111 722.9850 0.0000 31020.6739 -67231.9633 302.0747 -67019.0882 -67004.5462 301.7304 -160.3339 -129.4317 457614.6710 6.6765 4.2518 PRESSURE: 483750 495.003 -362.22 43.6552 -157.832 43.3533 113.906 57.5202 189.879 -208.742 GPRESSURE: 483750 386.02 -303.678 59.9229 -260.297 94.4264 134.095 88.9171 177.259 -95.4633 PRESSAVG: 483750 5.30883 -75.9232 -101.511 78.8928 28.8632 81.1076 -156.443 -15.6133 110.126 GPRESSAVG: 483750 6.553 -67.633 -100.936 88.2093 35.963 70.8699 -138.122 -5.54999 104.182 ENERGY: 483750 2771.6128 12101.8057 6311.8352 258.3930 -122423.6617 2030.5981 735.4002 0.0000 30878.6452 -67335.3714 300.6916 -67117.6206 -67121.5648 302.4853 109.8712 128.3277 456953.0100 48.0995 48.8993 TCL: membrane dimensions at step 232800: {16.4228456707 -15.3083937812} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10575 10719 10836 11181 14871 14982 15162 15264 15345 15462 15633 15804 15828 15924 15966 16029 16086 16110 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 20644 21124 22084 23800 24538 25804 26593 27235 28159 28861 28984 30945 32819 34717 40810 40900 40939 41395 42904 43003 45787 46000 46627 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4996 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10545 10596 10698 10818 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19147 19387 19411 19558 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 38746 38833 39532 39643 39985 40126 40264 43138 43858 45094 45217 45253 45439 46924 TCL: Reassign waters to push at step: 232800 PRESSURE: 483800 24.6141 164.079 80.9157 477.395 -322.028 -360.643 115.96 63.1329 848.092 GPRESSURE: 483800 142.457 30.4139 0.546708 430.678 -341.917 -345.047 131.815 -46.3258 823.586 PRESSAVG: 483800 73.574 -2.46683 -70.1752 240.447 -71.1522 -185.336 10.2291 72.9019 -19.6778 GPRESSAVG: 483800 77.4189 -10.2297 -74.2843 231.511 -74.0848 -175.585 -3.31923 59.1456 -14.684 ENERGY: 483800 2750.7040 12179.8677 6292.7655 241.6910 -122263.6849 2003.8083 704.8683 0.0000 30785.9666 -67304.0135 299.7891 -67084.7403 -67093.2341 301.3583 183.5593 208.0417 457360.2130 -5.7520 -3.7833 PRESSURE: 483850 585.824 -337.272 111.409 140.322 617.405 -268.157 309.396 -55.5901 170.552 GPRESSURE: 483850 579.219 -400.817 74.126 112.078 707.283 -296.616 260.056 88.8885 166.006 PRESSAVG: 483850 29.1759 -280.376 -18.6037 176.283 -31.4992 -338.776 125.676 -40.8793 -60.9871 GPRESSAVG: 483850 25.3316 -269.811 -13.4044 167.553 -30.5496 -340.981 121.964 -36.9785 -62.6723 ENERGY: 483850 2735.5527 12025.7039 6260.4249 250.7934 -122356.7875 2080.6647 731.0009 0.0000 30844.8165 -67427.8306 300.3622 -67213.5360 -67203.4641 300.2660 457.9269 484.1694 456747.7091 -21.1035 -22.6301 TCL: membrane dimensions at step 232900: {16.4309328097 -15.3137281903} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9888 9918 9942 9987 10047 10062 10413 10575 10719 10836 11181 14871 14982 15162 15264 15345 15633 15804 15870 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 20644 21124 23266 23800 24538 25804 26533 26593 26977 27235 28159 28861 28984 30702 30945 32819 34717 36600 40486 40810 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4480 4552 4585 4624 4651 4681 4702 4771 4777 4996 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10596 10680 10698 10818 10821 15249 15288 15387 15396 15825 16068 16077 19030 19060 19123 19147 19387 19411 19609 19678 19744 19834 19861 20764 21346 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 38746 38833 39643 40126 40264 43858 45217 45253 45439 46924 TCL: Reassign waters to push at step: 232900 PRESSURE: 483900 -184.112 -368.669 72.3853 -120.117 497.071 -73.8387 199.018 -9.75846 680.625 GPRESSURE: 483900 -149.771 -315.882 -39.703 -98.909 439.075 -46.358 236.784 69.0831 760.149 PRESSAVG: 483900 10.0356 -307.62 -118.597 73.1246 -0.16751 -225.129 65.6231 -138.817 -57.3925 GPRESSAVG: 483900 3.26347 -310.739 -117.19 82.1117 -6.8286 -212.204 75.2118 -142.02 -43.6717 ENERGY: 483900 2819.1113 12050.2063 6331.3165 265.3767 -122202.9732 1680.6484 710.2475 0.0000 30868.9240 -67477.1427 300.5970 -67257.1935 -67268.4234 300.2674 331.1948 349.8176 456120.2463 -15.8415 -15.7456 PRESSURE: 483950 -88.0044 157.179 30.0743 -77.3417 -8.29859 377.005 -40.863 462.041 78.9148 GPRESSURE: 483950 -120.317 215.652 45.8473 -39.1087 78.064 328.713 -154.929 367.071 126.953 PRESSAVG: 483950 -55.1421 -160.514 -113.734 -160.574 -37.8746 -8.87011 -28.3354 41.5718 13.5444 GPRESSAVG: 483950 -52.0906 -161.753 -114.469 -157.812 -35.1008 -24.1117 -30.6014 32.5829 15.7162 ENERGY: 483950 2716.5261 12028.9415 6344.6916 256.2238 -122274.8291 1860.9131 709.8322 0.0000 30854.0531 -67503.6477 300.4522 -67284.5777 -67293.1435 299.9225 -5.7961 28.2331 456410.1086 -26.4908 -23.8251 TCL: membrane dimensions at step 233000: {16.4520946684 -15.3610073943} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10575 10719 10836 11181 14871 14982 15162 15264 15345 15462 15633 15804 15828 15870 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26533 26593 28159 28861 28984 30702 30945 32819 34717 36600 36642 40810 40900 40939 42904 43003 45787 46000 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4897 4996 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19123 19387 19411 19609 19678 19744 19834 19861 20764 21346 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 38746 38833 39643 39694 39895 40126 40264 43138 43858 45217 45253 46924 TCL: Reassign waters to push at step: 233000 WRITING COORDINATES TO DCD FILE AT STEP 484000 WRITING COORDINATES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 484000 88.8269 288.032 14.7216 184.756 251.766 91.9069 -364.285 24.8379 129.68 GPRESSURE: 484000 81.6786 188.52 100.41 263.076 345.691 13.8224 -247.571 -93.9907 127.68 PRESSAVG: 484000 62.4172 264.419 72.7228 2.93588 -88.8812 160.998 -183.497 167.347 -18.78 GPRESSAVG: 484000 58.204 257.029 76.7239 4.64957 -83.7882 155.872 -189.82 174.949 -21.8676 TIMING: 484000 CPU: 6551.5, 0.0278843/step Wall: 6551.5, 0.0278843/step, 0.139422 hours remaining, 88104 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 484000 2761.2771 12116.3582 6275.0407 244.6878 -122308.9820 1918.6446 739.4496 0.0000 30754.8522 -67498.6719 299.4861 -67279.7531 -67288.9810 301.0190 156.7576 185.0165 456252.0608 -15.0813 -15.8172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 484000 PRESSURE: 484050 -240.291 -388.801 373.731 -63.7385 112.181 -276.23 -157.615 -198.495 -281.128 GPRESSURE: 484050 -255.466 -435.1 459.227 -7.32935 167.207 -200.446 -40.8922 -259.983 -294.962 PRESSAVG: 484050 21.6865 -162.546 457.25 -29.1743 32.7558 -97.0009 31.619 -64.6137 21.8782 GPRESSAVG: 484050 24.3444 -161.269 454.253 -18.7003 28.7535 -95.5691 39.4316 -64.1299 20.721 ENERGY: 484050 2829.0951 11909.4827 6409.8983 264.5493 -122048.2355 1726.6493 705.6271 0.0000 30787.2642 -67415.6695 299.8018 -67201.7794 -67194.4956 300.4600 -136.4129 -127.7403 457179.7720 25.4402 24.6063 TCL: membrane dimensions at step 233100: {16.4195169789 -15.3559793447} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10479 10719 10836 11181 14871 14982 15162 15264 15345 15633 15804 15828 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19390 19711 19981 20485 20539 20644 22084 23800 24538 25804 26533 26593 28159 28291 28861 28984 30702 30945 34717 40810 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4681 4702 4771 4777 4996 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10545 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19147 19411 19609 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 38833 39643 39694 39895 40126 40264 43138 43858 45217 45253 46924 TCL: Reassign waters to push at step: 233100 PRESSURE: 484100 747.359 126.018 214.422 441.272 81.5773 -652.472 -73.6936 -290.573 785.456 GPRESSURE: 484100 718.741 88.385 218.42 352.204 127.348 -620.186 -76.1372 -260.015 744.485 PRESSAVG: 484100 -63.7388 -393.104 331.698 -32.4398 -83.1588 -201.252 -109.024 20.4497 33.7733 GPRESSAVG: 484100 -61.4454 -405.522 333.575 -41.585 -81.5243 -197.402 -105.924 31.9178 24.8832 ENERGY: 484100 2739.9857 11919.2114 6332.9771 246.0308 -122275.9140 1896.7091 703.4607 0.0000 30999.5570 -67437.9821 301.8690 -67224.9816 -67216.4139 301.3203 538.1311 530.1914 457385.6792 -37.7081 -39.3622 PRESSURE: 484150 -272.66 48.6572 -41.2529 200.857 -342.99 -604.781 -95.6403 -286.438 13.2626 GPRESSURE: 484150 -232.688 55.8681 -31.6094 172.994 -293.924 -712.696 -225.156 -359.399 -31.9329 PRESSAVG: 484150 44.6361 -113.586 -28.6767 89.0104 -58.5138 -427.039 -140.243 -7.62255 3.10496 GPRESSAVG: 484150 52.314 -102.997 -38.287 98.5679 -66.3594 -424.142 -142.531 -18.0864 0.224573 ENERGY: 484150 2744.2324 11997.4774 6302.6951 243.9384 -122389.2290 1914.4422 720.0947 0.0000 30899.4608 -67566.8880 300.8943 -67351.4407 -67350.8269 300.1724 -200.7958 -186.1817 457804.7394 -3.5909 -4.6069 TCL: membrane dimensions at step 233200: {16.449729746 -15.378339783} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20485 20539 20644 21124 22084 23266 23800 24538 25804 26593 26977 28159 28291 28861 28984 30945 34717 40810 40900 40939 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19147 19411 19678 19744 19834 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 39532 39643 39895 40126 40264 43138 43858 45217 45439 46924 TCL: Reassign waters to push at step: 233200 PRESSURE: 484200 543.638 -44.7315 137.733 -116.488 -25.2436 -173.09 69.0797 -172.372 -672.226 GPRESSURE: 484200 482.433 4.33777 172.772 -64.5589 30.9767 -217.329 86.4747 -191.363 -579.156 PRESSAVG: 484200 -5.53756 75.3122 150.473 148.871 36.1393 -333.007 58.9954 -228.895 3.50185 GPRESSAVG: 484200 -8.6362 81.2863 160.892 138.741 25.2291 -326.476 54.5394 -242.659 8.00036 ENERGY: 484200 2762.1552 11792.5400 6313.2433 233.8889 -122244.3017 1870.9168 694.2868 0.0000 30989.5872 -67587.6835 301.7720 -67376.2831 -67360.1875 300.3578 -51.2773 -21.9154 458285.9966 11.3678 8.1978 PRESSURE: 484250 32.3569 249.027 105.37 -129.872 -228.664 205.938 161.309 204.878 -21.2403 GPRESSURE: 484250 -7.03035 314.195 110.764 -0.310309 -48.1207 153.502 92.2064 152.523 -93.9963 PRESSAVG: 484250 10.9513 281.111 73.7967 24.2285 5.46054 -5.05564 88.6247 -35.0705 -52.5351 GPRESSAVG: 484250 -0.48904 282.992 82.9094 34.7052 19.6014 -2.99449 88.8958 -31.3814 -56.8726 ENERGY: 484250 2815.8341 11927.6473 6244.7178 263.7805 -122471.0168 1826.3137 692.6676 0.0000 31083.8143 -67616.2415 302.6895 -67403.0167 -67395.7111 300.5485 -72.5158 -49.7158 457907.5674 -12.0411 -12.5867 TCL: membrane dimensions at step 233300: {16.4825685756 -15.3644145338} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5713 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10719 11181 14982 15162 15264 15345 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 23266 23452 23800 24538 25804 26533 26593 27235 28159 28291 28861 28984 30945 32819 34717 40810 40900 40939 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10545 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19147 19411 19450 19558 19609 19678 19744 19834 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38671 38677 38833 39532 39643 39895 40126 40264 43138 43858 45217 45253 45439 46924 TCL: Reassign waters to push at step: 233300 PRESSURE: 484300 -462.299 195.958 -569.728 120.756 520.972 398.822 -497.932 313.241 -357.549 GPRESSURE: 484300 -342.778 177.848 -577.61 -84.274 484.212 401.587 -584.859 252.534 -379.061 PRESSAVG: 484300 -138.389 253.069 -60.5877 30.3958 30.3357 196.436 14.4089 149.786 6.0912 GPRESSAVG: 484300 -133.485 249.41 -72.377 23.584 29.2605 176.586 5.96034 157.621 3.94197 ENERGY: 484300 2798.9692 11985.0475 6317.7567 265.3140 -122551.2812 2036.0516 714.8945 0.0000 30811.1387 -67622.1090 300.0343 -67407.4530 -67404.8632 300.9761 -99.6256 -79.2089 457807.1811 -33.9874 -33.4276 PRESSURE: 484350 -47.5628 73.8898 -387.938 326.772 -105.465 -338.544 -499.641 -395.255 -261.133 GPRESSURE: 484350 47.6066 195.662 -284.234 358.511 -50.5545 -202.612 -505.557 -473.104 -320.188 PRESSAVG: 484350 6.60662 3.10008 -250.046 139.354 4.23085 57.3133 -255.266 -20.3737 18.9285 GPRESSAVG: 484350 4.99993 5.6064 -245.053 134.809 5.82732 84.3717 -255.032 -22.3064 19.1825 ENERGY: 484350 2791.6415 11978.4122 6296.2927 244.8861 -122299.6609 1802.8201 708.2526 0.0000 30773.1584 -67704.1974 299.6644 -67487.7543 -67491.8484 300.4522 -138.0536 -107.7118 457577.6261 9.9220 10.0033 TCL: membrane dimensions at step 233400: {16.4783889043 -15.3362663934} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5533 5611 5713 5737 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10719 11181 14982 15162 15264 15345 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20485 20539 20644 21124 22084 23452 23800 24538 25804 26533 26593 27235 28159 28861 30702 30945 34717 40810 40900 40939 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10464 10545 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19411 19609 19678 19744 19834 19861 20764 21346 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38677 38833 39643 39694 39895 40264 43138 43858 45217 45253 45439 46924 TCL: Reassign waters to push at step: 233400 PRESSURE: 484400 527.444 118.427 -420.714 350.628 221.949 -187.163 -362.357 -384.978 306.248 GPRESSURE: 484400 657.359 158.807 -336.815 315.301 224.235 -218.526 -311.901 -429.067 251.526 PRESSAVG: 484400 5.13544 -59.2713 -397.317 202.776 36.2675 85.415 -376.849 -21.5609 -64.9506 GPRESSAVG: 484400 7.32701 -43.212 -391.263 211.957 31.7581 76.9295 -376.716 -23.3766 -57.5751 ENERGY: 484400 2725.2134 12101.8610 6326.7218 263.9109 -122166.9692 1754.7792 705.8702 0.0000 30687.4030 -67601.2098 298.8293 -67385.6005 -67388.9567 299.7895 351.8804 377.7066 457266.0145 -7.8492 -6.1633 PRESSURE: 484450 353.052 416.263 259.244 344.102 -283.356 26.567 177.303 -82.4945 6.39551 GPRESSURE: 484450 319.258 368.179 224.915 237.844 -222.31 -22.7347 57.0032 -115.501 93.769 PRESSAVG: 484450 5.32487 217.192 5.52006 309.629 -47.8771 -34.0672 -67.1351 -252.59 -1.32646 GPRESSAVG: 484450 2.54227 207.045 0.798354 303.001 -32.7008 -34.1212 -66.2521 -250.866 -6.54344 ENERGY: 484450 2746.9057 12040.5863 6305.1664 256.4947 -122202.0769 1611.4262 705.5216 0.0000 31068.2204 -67467.7556 302.5377 -67249.8465 -67257.0790 300.2552 25.3638 63.5724 456769.3573 -14.6262 -12.2340 TCL: membrane dimensions at step 233500: {16.5327250177 -15.3751636549} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5713 5737 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10719 11181 14982 15162 15264 15345 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19300 19342 19711 19981 20485 20539 20644 21124 22084 23266 23452 23800 24538 25804 26593 26977 27235 28159 28291 28861 30702 30945 32819 34717 40810 40900 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10350 10461 10545 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19333 19411 19678 19744 19834 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37438 37447 37558 38086 38233 38497 38677 38833 39550 39643 39694 39895 39985 40126 43138 43858 45217 45250 46924 TCL: Reassign waters to push at step: 233500 PRESSURE: 484500 -335.903 140.737 -237.699 -33.5309 282.566 -269.223 -200.357 16.1017 -246.416 GPRESSURE: 484500 -318.468 182.395 -168.081 -40.0836 217.845 -198.899 -293.445 87.5103 -200.024 PRESSAVG: 484500 25.5236 215.55 -168.726 58.2841 73.3019 -102.08 -143.598 -26.6588 49.8056 GPRESSAVG: 484500 23.6213 221.076 -168.564 62.3733 67.3398 -101.459 -148.661 -23.5951 54.0164 TIMING: 484500 CPU: 6565.42, 0.0278558/step Wall: 6565.42, 0.0278558/step, 0.13541 hours remaining, 87938 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 484500 2782.8202 11974.2827 6364.7623 271.2473 -122239.7324 1704.8671 734.9574 0.0000 30907.6914 -67499.1039 300.9745 -67281.9836 -67285.5776 300.7474 -99.9179 -100.2156 456461.0998 49.5437 48.3258 PRESSURE: 484550 155.113 63.8832 -292.735 48.9605 -337.319 198.091 -370.997 412.525 -254.536 GPRESSURE: 484550 209.707 -111.719 -347.417 132.197 -331.767 210.314 -365.643 430.584 -232.018 PRESSAVG: 484550 -61.13 43.3175 -135.663 -101.648 -10.4985 31.737 -135.582 326.19 88.3628 GPRESSAVG: 484550 -64.4846 34.3113 -134.946 -103.727 -9.16868 41.046 -132.229 322.758 87.3626 ENERGY: 484550 2794.6183 12011.2775 6340.5998 258.8151 -122385.9708 1781.7784 713.0692 0.0000 30852.3176 -67633.4949 300.4353 -67412.9011 -67428.4252 300.7846 -145.5806 -118.0262 456145.7283 5.5781 4.5698 TCL: membrane dimensions at step 233600: {16.5688521749 -15.38613898} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5533 5611 5713 5740 5827 5905 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23452 23800 24538 25804 26533 26593 27235 28159 28291 28861 30702 30945 34717 40810 40900 40939 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10350 10461 10545 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19411 19558 19609 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38677 38833 39643 39694 39895 40126 40264 43138 43858 45250 45439 46924 TCL: Reassign waters to push at step: 233600 PRESSURE: 484600 -215.187 -685.98 284.577 -283.556 -52.4627 -3.37598 127.195 -204.746 175.235 GPRESSURE: 484600 -257.412 -613.28 330.372 -282.192 53.5668 -4.85218 14.9579 -140.911 199.57 PRESSAVG: 484600 21.2258 -169.956 232.113 23.7322 9.90254 44.2453 24.9352 23.6614 43.7009 GPRESSAVG: 484600 21.4694 -171.344 229.268 21.3882 8.34282 40.7682 19.9661 13.7516 41.9456 ENERGY: 484600 2782.0848 12010.3366 6406.7397 238.1309 -122356.8168 1718.1790 697.1546 0.0000 30929.4810 -67574.7101 301.1867 -67363.7290 -67343.5529 301.0914 -30.8049 -1.4249 456266.6918 24.9431 23.9193 PRESSURE: 484650 714.207 -369.03 -21.7684 -127.292 63.0829 276.897 75.1928 -293.356 758.99 GPRESSURE: 484650 786.419 -428.579 36.3323 -75.5373 2.50842 261.288 107.538 -183.875 813.003 PRESSAVG: 484650 -200.886 -299.754 57.5637 74.8982 -48.2881 223.992 72.9239 -183.047 34.0206 GPRESSAVG: 484650 -202.716 -290.383 57.5488 65.3037 -46.8665 222.896 81.0443 -173.313 37.523 ENERGY: 484650 2717.0958 11986.1019 6364.7346 266.9828 -122475.2561 1842.5019 734.1945 0.0000 30942.1912 -67621.4535 301.3104 -67405.2890 -67405.7444 300.0949 512.0935 533.9766 454816.3978 -71.7177 -70.6866 TCL: membrane dimensions at step 233700: {16.5493088897 -15.4341591902} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5533 5611 5740 5827 5905 9852 9858 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15633 15804 15924 15966 16029 16086 16215 16221 16227 19126 19132 19270 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23452 23800 24538 25804 26533 26593 26977 27235 28159 28291 28861 30945 34717 40810 40900 40939 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10545 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19411 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 38086 38233 38497 38671 38677 38833 39532 39643 39694 39895 40126 40264 43138 43858 45250 46924 TCL: Reassign waters to push at step: 233700 PRESSURE: 484700 -58.8571 61.4818 -194.236 147.607 -363.881 232.018 -187.218 11.9492 -191.937 GPRESSURE: 484700 15.2664 128.847 -118.66 159.303 -366.017 295.543 -78.2762 -56.8882 -148.286 PRESSAVG: 484700 6.41968 -163.601 -163.27 -24.1745 19.3744 132.125 -109.637 -279.611 46.1392 GPRESSAVG: 484700 14.2621 -173.353 -157.554 -15.4814 3.89189 139.11 -129.719 -288.016 48.8652 ENERGY: 484700 2821.9009 12056.4665 6358.7280 246.8006 -122360.9521 1793.1603 712.2074 0.0000 30655.7080 -67715.9805 298.5207 -67496.4592 -67508.9255 300.5463 -204.8918 -166.3452 455670.0027 23.9778 22.3398 PRESSURE: 484750 -191.848 306.626 65.9272 442.788 -89.9178 -62.5346 -33.9848 117.069 -273.777 GPRESSURE: 484750 -117.68 269.016 136.009 454.129 2.21357 -35.4494 -126.889 171.923 -352.626 PRESSAVG: 484750 -37.2481 75.0484 -51.1396 173.728 76.2132 24.6809 -55.9712 39.5553 58.65 GPRESSAVG: 484750 -46.943 71.7858 -45.6018 173.244 85.1562 7.98179 -54.1086 47.2526 53.8033 ENERGY: 484750 2775.0853 12129.5632 6293.3411 246.2044 -122233.2924 1724.6716 725.7461 0.0000 30770.1640 -67568.5165 299.6353 -67358.1337 -67335.5591 300.2968 -185.1809 -156.0306 456537.8304 32.5383 30.6722 TCL: membrane dimensions at step 233800: {16.4794301222 -15.3888732446} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5533 5611 5713 5827 5905 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 15966 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26533 26593 26977 27235 28159 28291 30945 34717 36642 40810 40900 40939 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4897 4996 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10545 10596 10680 10698 10818 10821 15249 15288 15387 15396 15471 15825 16026 16068 16077 19000 19030 19060 19123 19147 19411 19450 19558 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38677 38833 39532 39643 39895 40126 40264 43138 43858 45250 46924 TCL: Reassign waters to push at step: 233800 PRESSURE: 484800 91.4997 175.187 55.774 -38.7263 314.873 138.522 48.426 567.646 -280.403 GPRESSURE: 484800 161.636 165.902 107.691 -48.4601 206.462 152.805 -6.44257 570.747 -243.516 PRESSAVG: 484800 -5.62775 196.598 38.3295 139.044 2.54688 -44.6026 -34.0319 197.273 -108.792 GPRESSAVG: 484800 -3.0862 199.618 27.3359 130.938 12.1077 -33.427 -38.5573 205.404 -112.329 ENERGY: 484800 2841.0879 12140.3346 6390.2931 266.8297 -122360.5357 1725.1117 699.9053 0.0000 30750.6141 -67546.3592 299.4449 -67327.2074 -67333.8025 300.5035 41.9899 41.5273 456246.8271 -37.2910 -34.4357 PRESSURE: 484850 -16.8901 95.8037 -216.325 -54.1195 207.665 16.9527 -16.0858 328.579 -613.695 GPRESSURE: 484850 139.256 43.7472 -94.271 -183.872 58.6915 104.404 -204.93 265.514 -547.694 PRESSAVG: 484850 -3.69472 82.0131 -18.1215 -128.94 -15.0553 -102.748 49.6561 279.719 66.0991 GPRESSAVG: 484850 -6.0656 83.8516 -15.282 -124.843 -21.2133 -90.4522 46.6037 264.004 77.1934 ENERGY: 484850 2757.6362 12202.9307 6313.1453 253.2013 -122264.0030 1782.5374 699.7594 0.0000 30943.7211 -67311.0715 301.3253 -67090.9213 -67103.7718 300.9217 -140.9732 -116.5822 456471.0208 15.7830 16.6382 TCL: membrane dimensions at step 233900: {16.4392117414 -15.4057509336} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5713 5740 5827 5905 6082 9852 9858 9888 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15633 15804 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23452 23800 24538 25804 26533 26593 28159 28291 28861 30702 30945 34717 40810 40900 40939 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4897 4996 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10545 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19357 19411 19450 19558 19678 19744 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 38086 38497 38644 38677 38833 39532 39550 39643 39694 39895 39985 40126 43138 43858 45439 46924 TCL: Reassign waters to push at step: 233900 PRESSURE: 484900 -172.658 33.5386 -146.365 414.948 -398.737 284.229 83.4396 177.431 398.066 GPRESSURE: 484900 -141.057 19.8509 -74.1224 578.469 -350.777 305.137 0.897118 246.449 372.419 PRESSAVG: 484900 -32.8146 -63.3121 -60.2907 31.8943 -74.1792 162.698 216.662 259.26 23.5972 GPRESSAVG: 484900 -36.2731 -59.5644 -58.6359 41.7351 -69.6671 148.709 214.388 267.349 21.7923 ENERGY: 484900 2734.2629 12073.8511 6293.1552 251.0966 -122112.8059 1639.0921 726.2697 0.0000 31158.7913 -67236.2870 303.4196 -67019.6978 -67010.9574 302.2197 -57.7763 -39.8050 456531.5490 -27.7989 -28.0493 PRESSURE: 484950 -600.268 -137.995 38.2975 244.221 268.353 -326.783 38.4034 -508.296 283.954 GPRESSURE: 484950 -470.881 -163.742 88.1444 169.829 236.806 -322.866 -69.3761 -690.624 218.583 PRESSAVG: 484950 -94.5314 -288.854 53.5228 150.592 11.3773 44.1594 147.608 -156.566 -106.163 GPRESSAVG: 484950 -83.1118 -289.829 44.6769 142.123 8.12169 46.9839 153.844 -158.597 -113.853 ENERGY: 484950 2762.9130 12082.8301 6399.6265 259.9334 -122030.5241 1549.7844 693.4870 0.0000 31048.3560 -67233.5937 302.3442 -67012.0125 -67022.5605 301.7345 -15.9873 -5.1638 456744.8631 -63.1058 -62.9476 TCL: membrane dimensions at step 234000: {16.4405756199 -15.4096221727} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9888 9942 9987 10047 10062 10413 10479 10719 11181 14871 14982 15162 15264 15345 15633 15804 15924 15966 16086 16215 16221 16227 19126 19132 19300 19342 19711 19981 20209 20485 20539 21124 22084 23452 23800 24538 25804 26593 28159 28291 28861 30702 30945 34717 40486 40810 40900 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4996 5158 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10545 10596 10680 10698 10818 10821 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19147 19357 19411 19450 19558 19678 19744 19834 19861 20764 21346 22315 22462 22870 24229 24979 26110 27346 27514 28120 28618 30876 30882 32855 34726 34732 36588 36657 36723 37447 37558 38086 38497 38644 38677 38833 39643 39694 39895 39985 40264 43858 45250 45439 TCL: Reassign waters to push at step: 234000 WRITING COORDINATES TO DCD FILE AT STEP 485000 WRITING COORDINATES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 485000 978.636 -305.389 249.473 -283.492 291.042 -85.4694 -64.3494 -145.356 437.111 GPRESSURE: 485000 944.075 -386.52 305.917 -286.742 237.013 -178.861 -132.734 -135.633 562.65 PRESSAVG: 485000 -17.2677 -144.452 78.5024 99.9796 48.8076 8.89585 -69.1373 -122.003 121.498 GPRESSAVG: 485000 -16.6616 -146.853 82.0488 101.815 42.6916 2.30069 -78.7673 -117.746 124.378 TIMING: 485000 CPU: 6579.53, 0.0282208/step Wall: 6579.53, 0.0282208/step, 0.133265 hours remaining, 88111 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 485000 2725.5632 12115.1309 6432.9211 267.2354 -122383.1987 1742.2613 737.1712 0.0000 31030.5047 -67332.4109 302.1704 -67113.8271 -67114.8897 301.1397 568.9297 581.2462 454767.8485 51.0126 50.1360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 PRESSURE: 485050 -97.2869 397.869 -140.957 109.478 -185.915 -98.1877 -445.643 121.67 -356.893 GPRESSURE: 485050 -142.642 412.371 -226.313 79.8905 -96.7069 -199.659 -319.456 63.247 -323.366 PRESSAVG: 485050 125.234 51.6811 39.4279 -137.19 46.5649 -70.7584 -266.925 -39.4372 43.1286 GPRESSAVG: 485050 121.302 50.0582 39.4018 -135.497 52.8726 -61.6893 -252.509 -41.8323 36.8415 ENERGY: 485050 2833.6586 12061.9931 6413.4444 243.0051 -122475.1374 1853.6053 716.5269 0.0000 30997.8980 -67355.0059 301.8529 -67136.9155 -67133.1459 302.2004 -213.3648 -187.5714 455367.4973 71.6425 70.3388 TCL: membrane dimensions at step 234100: {16.4743939199 -15.4074359481} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 6082 9852 9858 9888 9942 9987 10047 10062 10413 10479 10719 11181 14871 14982 15162 15264 15345 15462 15633 15804 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 22084 23266 23452 23800 24538 25804 26593 26977 27235 28159 28291 28861 30702 30945 34717 36642 40486 40810 40900 41395 41710 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4777 4996 5158 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10545 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19123 19147 19333 19357 19411 19450 19558 19678 19744 19834 19861 20764 21346 22462 24229 24979 26110 27346 27514 28120 28618 30876 30882 32855 34726 34732 36588 36657 36723 37447 37558 38086 38233 38497 38677 38833 39532 39550 39643 39694 39895 39985 40264 43858 45217 45250 TCL: Reassign waters to push at step: 234100 PRESSURE: 485100 -437.299 378.994 3.04653 201.912 346.353 -257.602 -183.056 -21.1084 -470.335 GPRESSURE: 485100 -451.878 323.818 -44.3469 171.871 251.488 -306.422 -198.543 123.849 -299.115 PRESSAVG: 485100 3.72688 138.757 -150.47 -95.1298 -49.3133 -26.3982 -313.827 244.646 -3.61911 GPRESSAVG: 485100 4.2981 143.818 -148.151 -88.4959 -46.2152 -32.6976 -316.408 248.035 -3.02905 ENERGY: 485100 2777.3005 12058.4632 6382.5375 251.8793 -122307.1023 1686.7529 703.6334 0.0000 30983.9238 -67462.6118 301.7168 -67247.8154 -67233.4310 301.6325 -187.0935 -166.5016 454452.3223 -16.4018 -14.9820 PRESSURE: 485150 665.182 -271.928 206.217 121.381 -234.06 -130.653 137.941 -306.806 -446.413 GPRESSURE: 485150 571.311 -293.398 206.869 162.726 -229.768 -158.539 164.473 -243.134 -281.139 PRESSAVG: 485150 -19.8647 9.77881 74.8615 82.2666 -7.63802 -48.1269 -72.4819 -70.5539 17.3789 GPRESSAVG: 485150 -22.3873 6.64727 85.4579 81.2955 -13.5459 -45.0841 -76.6903 -62.5714 22.9236 ENERGY: 485150 2754.0432 12194.7182 6388.9087 255.9185 -122399.5796 1729.5747 716.1065 0.0000 30875.1173 -67485.1924 300.6573 -67271.1221 -67256.0623 301.2747 -5.0968 20.1346 454461.8550 -3.3746 -4.3365 TCL: membrane dimensions at step 234200: {16.4546496511 -15.3858099236} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20644 22084 23266 23800 24538 25804 26593 26977 27235 28159 28291 28861 28984 30702 30945 34717 40486 40810 40900 41038 41395 41710 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4996 5200 5608 5662 9855 9906 9939 10188 10350 10434 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19123 19147 19357 19411 19450 19558 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38677 38746 38833 39532 39550 39643 39895 40264 43858 45217 45250 46924 TCL: Reassign waters to push at step: 234200 PRESSURE: 485200 -787.71 -452.858 161.334 173.601 -552.965 -102.234 214.681 -55.6673 -390.299 GPRESSURE: 485200 -729.343 -469.778 55.8872 115.621 -528.107 -57.8867 84.6024 10.2605 -431.117 PRESSAVG: 485200 56.6487 -374.465 148.426 159.166 67.3148 -37.6836 116.113 -153.19 45.5767 GPRESSAVG: 485200 56.5835 -382.3 145.17 158.751 67.0231 -35.7987 112.149 -162.749 43.1689 ENERGY: 485200 2892.5709 12036.1517 6319.5372 272.5720 -122143.2813 1607.3851 716.5284 0.0000 30718.6539 -67579.8820 299.1337 -67360.4800 -67364.9132 300.2629 -576.9913 -562.8560 455758.8318 56.5134 55.5918 PRESSURE: 485250 271.007 -146.006 -68.5995 360.115 257.002 -168.88 92.169 158.572 132.207 GPRESSURE: 485250 216.316 -199.689 -26.7003 358.363 346.666 -93.0001 146.149 165.182 175.313 PRESSAVG: 485250 44.3084 -324.962 -146.858 287.311 54.9016 -83.6049 -69.2915 119.91 -126.621 GPRESSAVG: 485250 37.9498 -318.747 -155.615 285.888 53.8663 -80.1266 -50.7317 118.912 -125.711 ENERGY: 485250 2757.3638 12072.1503 6328.9137 249.1081 -122500.1007 1725.0921 708.9132 0.0000 31081.4209 -67577.1386 302.6662 -67361.9229 -67353.1493 301.0813 220.0719 246.0982 455828.6476 -9.1369 -11.2984 TCL: membrane dimensions at step 234300: {16.4482635617 -15.3971136426} TCL: Waters to push Up: 4453 4501 4564 4594 4630 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20644 21124 22084 22504 23800 24538 25804 26593 26977 27235 28159 28861 30702 30945 34717 36642 40810 40900 41395 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4996 5158 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19357 19411 19450 19558 19678 19744 19834 19861 20764 21346 22462 23392 24979 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38677 38833 39532 39550 39643 39694 39895 40264 43858 45250 45439 46924 TCL: Reassign waters to push at step: 234300 PRESSURE: 485300 -305.648 -459.785 -149.02 -361.442 184.356 -159.594 105.104 169.937 -312.339 GPRESSURE: 485300 -281.514 -383.591 -64.1703 -345.861 215.99 -234.991 165.892 84.6067 -289.1 PRESSAVG: 485300 -100.844 -124.968 -203.009 201.196 -16.9518 -280.844 38.6997 87.7473 67.5778 GPRESSAVG: 485300 -93.2465 -129.316 -207.83 200.782 -17.6872 -278.011 27.6693 88.648 62.3691 ENERGY: 485300 2877.1534 12039.2695 6382.2779 242.1798 -122275.4779 1659.6452 731.1681 0.0000 30883.0888 -67460.6952 300.7349 -67246.7812 -67234.3610 300.2948 -144.5437 -118.2082 457173.0721 -16.7394 -16.1882 PRESSURE: 485350 230.543 219.13 -409.224 -345.56 -168.392 -10.1668 -444.457 -199.431 -44.9457 GPRESSURE: 485350 274.765 314.898 -447.817 -432.325 -136.327 91.9441 -236.331 -312.333 -71.7846 PRESSAVG: 485350 -44.4311 190.879 -120.386 -68.4948 4.49757 -103.156 14.0796 -2.64942 -30.6102 GPRESSAVG: 485350 -50.0002 193.289 -111.279 -58.9375 10.1901 -99.6293 20.3969 -22.0892 -31.96 ENERGY: 485350 2805.1946 12097.5334 6354.1997 235.8313 -122192.0378 1694.3228 689.7560 0.0000 30984.0129 -67331.1872 301.7177 -67114.6603 -67115.2844 301.5680 5.7351 22.2178 457244.0626 -23.5146 -23.9234 TCL: membrane dimensions at step 234400: {16.449995002 -15.3997040816} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 15966 16086 16215 16221 16227 16242 19126 19300 19342 19711 19981 20209 20485 20644 21124 22084 23266 23452 23800 24538 25804 26593 26977 27235 28144 28159 28861 30702 30945 34717 36642 40486 40810 40900 41710 42904 43003 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5158 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19450 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38677 38746 38833 39550 39643 39694 39895 43858 45217 45250 45439 46924 TCL: Reassign waters to push at step: 234400 PRESSURE: 485400 -358.341 -289.185 176.802 -604.846 110.455 281.848 -164.167 -149.705 61.204 GPRESSURE: 485400 -170.394 -280.27 75.1553 -589.641 4.80545 288.471 -155.538 -289.377 86.7128 PRESSAVG: 485400 90.8059 148.309 102.383 -409.948 27.8375 139.146 -158.216 -242.629 -94.2946 GPRESSAVG: 485400 89.3576 146.857 105.007 -412.88 20.3417 132.632 -159.518 -237.686 -84.7248 ENERGY: 485400 2816.9068 12122.6094 6380.3889 241.0588 -122057.0608 1596.4383 733.7297 0.0000 30950.6945 -67215.2345 301.3932 -66999.7296 -66996.2171 301.4276 -62.2273 -26.2919 457318.7591 8.1163 8.3249 PRESSURE: 485450 -1.439 -15.2857 -190.313 332.115 -557.176 236.883 -512.737 47.5495 169.198 GPRESSURE: 485450 59.363 -159.708 -164.308 338.698 -503.91 327.801 -474.398 52.4614 125.961 PRESSAVG: 485450 70.9035 -99.3146 -37.1931 -101.183 -36.9925 166.2 -411.919 -197.071 -48.5556 GPRESSAVG: 485450 77.5537 -96.3591 -51.4964 -108.005 -43.5171 160.496 -407.687 -196.732 -51.7402 ENERGY: 485450 2781.2925 12139.0098 6323.6709 262.7807 -122188.0302 1657.4270 698.8978 0.0000 31086.8127 -67238.1388 302.7187 -67020.2898 -67023.4807 301.6224 -129.8057 -106.1955 457344.6218 -4.8816 -5.9012 TCL: membrane dimensions at step 234500: {16.4200089238 -15.3626573459} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20644 22084 23266 23800 24538 25804 26593 26977 28159 28291 28861 30702 30945 34717 40486 40810 40900 41038 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5158 5200 5323 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19147 19357 19411 19450 19558 19678 19744 19834 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38671 38677 38746 38833 39643 39694 39895 40264 43858 45217 45439 46924 TCL: Reassign waters to push at step: 234500 PRESSURE: 485500 -84.5462 -244.405 -91.4592 214.135 322.173 111.709 -43.6498 176.419 255.426 GPRESSURE: 485500 -69.0525 -378.476 -98.1792 248.416 409.626 79.8559 118.718 235.371 306.687 PRESSAVG: 485500 -38.2112 -302.068 -103.251 167.906 -36.652 2.07636 -222.029 -43.9312 -0.198894 GPRESSAVG: 485500 -41.8768 -309.063 -82.1654 173.124 -33.8983 -2.35927 -226.969 -39.9417 -2.95623 TIMING: 485500 CPU: 6593.58, 0.0280893/step Wall: 6593.58, 0.0280893/step, 0.128742 hours remaining, 87866 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 485500 2803.3798 12000.0648 6372.6860 239.6202 -122559.3726 1909.7798 704.5965 0.0000 31120.6984 -67408.5471 303.0487 -67191.2565 -67191.2059 302.1090 164.3508 215.7534 457050.8754 -25.0207 -26.2438 PRESSURE: 485550 396.039 -189.868 134.443 -114.969 -97.4883 -110.858 159.645 -75.1006 11.5636 GPRESSURE: 485550 321.49 -165.808 132.709 -158.422 59.3615 -55.8906 99.3709 152.577 -4.68867 PRESSAVG: 485550 -52.4857 -189.538 99.1131 78.5871 60.7503 -108.595 185.608 -27.4198 64.3707 GPRESSAVG: 485550 -53.2183 -188.906 86.82 72.0936 60.0362 -110.293 194.778 -14.955 62.215 ENERGY: 485550 2801.2055 12072.7988 6399.0970 268.2231 -122479.6209 1776.0608 720.1310 0.0000 30995.0391 -67447.0655 301.8251 -67226.5021 -67240.4121 301.6037 103.3714 125.3877 456732.8142 24.2118 23.0109 TCL: membrane dimensions at step 234600: {16.4135064466 -15.3071911901} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16086 16215 16221 16227 19126 19132 19300 19342 19711 19981 20485 20644 22084 23266 23800 24538 25804 26533 26593 26977 27235 28159 28861 30702 30867 30945 34717 36642 40486 40810 40900 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5158 5200 5323 5608 5662 9855 9906 9939 9945 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19357 19411 19450 19678 19744 19861 20764 21346 22315 22462 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 38746 38833 39550 39643 40126 40264 43858 45217 45250 45439 46924 TCL: Reassign waters to push at step: 234600 PRESSURE: 485600 92.8428 113.631 -338.921 -104.26 211.828 256.133 -181.794 29.0528 -252.748 GPRESSURE: 485600 103.074 77.324 -328.121 39.2358 212.855 213.127 -95.9639 -58.0834 -180.506 PRESSAVG: 485600 67.5 -69.4935 -58.8441 -170.572 107.702 133.336 -0.172577 -31.7547 -72.7347 GPRESSAVG: 485600 64.2808 -59.3908 -55.7144 -179.398 110.724 136.409 -14.0198 -44.9456 -70.385 ENERGY: 485600 2779.3583 12061.1820 6406.7123 259.8544 -122286.6744 1714.8282 700.1968 0.0000 30782.0531 -67582.4894 299.7510 -67365.7866 -67367.2339 299.9947 17.3076 45.1412 456503.9580 34.1557 34.8732 PRESSURE: 485650 -284.535 -109.915 100.145 -288.403 -133.381 -109.036 95.2574 -267.708 -445.587 GPRESSURE: 485650 -273.327 -161.433 92.7412 -257.672 -144.681 -72.5926 106.805 -238.303 -394.881 PRESSAVG: 485650 -22.0246 174.129 -159.587 -36.2396 58.6465 -41.1398 -119.395 -260.453 -0.745363 GPRESSAVG: 485650 -13.2342 165.358 -154.371 -23.5487 57.0836 -44.528 -108.589 -255.477 -7.02415 ENERGY: 485650 2835.6064 12017.0159 6318.8839 240.8309 -122363.7395 1695.1976 701.9401 0.0000 30917.1211 -67637.1435 301.0663 -67424.6007 -67410.3158 300.7603 -287.8342 -270.9630 456163.1760 11.9589 12.2751 TCL: membrane dimensions at step 234700: {16.3895160726 -15.2495539776} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20485 20644 20818 21124 22084 23266 23800 24538 25804 26533 26593 26977 27235 28159 28291 28861 30702 30867 30945 34717 36642 40486 40810 40900 41038 41395 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4897 4996 5158 5200 5323 5608 5662 9855 9906 9939 9945 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19147 19357 19411 19450 19678 19744 19834 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38671 38677 38746 38833 39532 39643 39694 39985 40126 40264 43858 45217 45250 45439 46924 TCL: Reassign waters to push at step: 234700 PRESSURE: 485700 -73.8082 -250.534 -181.215 -226.75 -191.301 -261.322 -144.389 -145.379 704.727 GPRESSURE: 485700 13.3185 -103.308 -103.942 -207.197 -204.88 -283.411 -15.6312 -324.871 713.784 PRESSAVG: 485700 17.3895 -13.7354 10.0347 -101.905 -65.7508 -154.81 9.85574 -189.248 -11.4532 GPRESSAVG: 485700 5.29311 -9.91541 7.34155 -105.874 -57.8763 -157.877 20.8082 -192.659 -7.3893 ENERGY: 485700 2726.7536 11876.7389 6436.3706 258.7681 -122247.6568 1702.8021 703.1692 0.0000 30781.8913 -67761.1630 299.7494 -67546.2876 -67541.1403 300.0447 146.5392 174.0744 455409.7580 -19.9382 -19.9908 PRESSURE: 485750 264.533 -365.396 187.687 44.7686 -92.2772 -321.187 11.2041 -145.752 211.799 GPRESSURE: 485750 387.874 -280.055 218.13 -28.1393 -227.638 -343.681 54.3168 -218.554 327.992 PRESSAVG: 485750 -98.7803 -222.328 -28.971 30.8132 -87.0944 -194.66 -163.96 -40.0283 114.2 GPRESSAVG: 485750 -97.6852 -220.134 -22.2978 33.9151 -96.5179 -202.506 -171.057 -40.7882 118.79 ENERGY: 485750 2674.7665 11945.2957 6334.6043 280.8737 -122307.0764 1549.4602 720.1300 0.0000 31002.9639 -67798.9819 301.9022 -67589.2419 -67565.9901 299.6990 128.0185 162.7427 455587.4523 -23.8916 -25.1379 TCL: membrane dimensions at step 234800: {16.392353147 -15.1707891006} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 6082 9852 9858 9888 9918 9942 9987 9990 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 20818 22084 22504 23266 23452 23800 24538 25804 26593 26977 28159 28291 28861 30702 30867 30945 34717 36642 40486 40810 40900 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4777 4855 4996 5158 5200 5323 5608 5662 9855 9906 9939 9945 10188 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19744 19834 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 38833 39643 40126 40264 43858 45439 46924 TCL: Reassign waters to push at step: 234800 PRESSURE: 485800 244.619 -217.214 201.699 43.6088 360.145 49.2116 148.747 152.077 251.544 GPRESSURE: 485800 178.219 -285.25 152.308 35.8181 435.278 104.284 285.42 170.899 344.593 PRESSAVG: 485800 57.6709 -295.467 322.043 90.8066 -76.323 -154.451 146.627 -2.51659 -1.79538 GPRESSAVG: 485800 61.6194 -299.339 322.299 84.6002 -74.2811 -131.019 148.286 -0.540807 -2.25571 ENERGY: 485800 2750.1733 12104.3253 6338.6967 243.7095 -122208.6559 1624.1938 713.1592 0.0000 30630.1713 -67804.2267 298.2720 -67585.0060 -67599.6478 299.6433 285.4359 319.3635 455245.1232 -6.8159 -4.9725 PRESSURE: 485850 135.496 -140.87 -344.132 -1.6412 -646.477 418.694 -323.454 530.017 -291.423 GPRESSURE: 485850 76.6183 -190.563 -231.771 49.5847 -515.699 563.419 -247.519 397.839 -318.228 PRESSAVG: 485850 45.4232 -89.411 126.433 120.826 50.842 290.682 70.4708 419.367 9.68955 GPRESSAVG: 485850 39.2124 -85.4776 122.459 127.55 53.9194 292.296 69.8065 408.277 11.5932 ENERGY: 485850 2772.7180 12123.8848 6324.4105 247.3819 -121921.9570 1415.1245 727.1335 0.0000 30524.0051 -67787.2987 297.2382 -67574.6643 -67564.2975 299.1262 -267.4682 -252.4361 456038.6455 35.3182 34.9083 TCL: membrane dimensions at step 234900: {16.36913766 -15.1868914201} TCL: Waters to push Up: 4453 4564 4594 4630 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 22084 22504 23266 23800 24538 25804 26533 26593 26977 28159 28291 28861 30702 30945 34717 36642 40486 40810 40900 41395 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4996 5158 5200 5323 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19861 20764 21346 22315 22462 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 38833 39643 39895 39985 40126 40264 43858 45439 46924 TCL: Reassign waters to push at step: 234900 PRESSURE: 485900 -275.468 15.9402 119.823 62.2637 -3.97056 223.143 -116.779 -4.2302 434.079 GPRESSURE: 485900 -118.783 163.595 34.7805 -11.4488 -103.147 275.995 -176.38 -109.541 516.976 PRESSAVG: 485900 -16.4625 66.4456 18.9203 166.1 -116.664 323.883 -97.1204 260.871 -43.2739 GPRESSAVG: 485900 -12.6706 68.0681 12.6918 161.498 -117.263 320.074 -97.0008 263.385 -46.0839 ENERGY: 485900 2721.5874 12104.4672 6353.3767 221.5347 -122388.8266 1875.9979 735.8277 0.0000 30663.4992 -67712.5357 298.5966 -67495.8095 -67505.1263 298.6344 51.5469 98.3489 455961.0270 -58.8000 -58.6724 PRESSURE: 485950 116.845 82.3609 106.42 196.707 -250.12 -112.933 -49.1907 -335.306 465.995 GPRESSURE: 485950 136.264 50.2184 109.463 172.359 -252.014 -219.307 -113.138 -392.32 505.075 PRESSAVG: 485950 -63.3244 76.7612 -32.6977 134.644 -53.1622 118.152 -258.969 -133.38 -21.1183 GPRESSAVG: 485950 -62.8122 85.7996 -33.5524 131.914 -57.8725 118.061 -263.592 -130.004 -18.2483 ENERGY: 485950 2779.5486 11989.8188 6294.3058 251.7716 -122530.6934 1927.0668 722.4502 0.0000 30804.2092 -67761.5225 299.9668 -67548.8201 -67539.7106 299.7254 110.9068 129.7750 455519.8218 -45.8683 -46.3110 TCL: membrane dimensions at step 235000: {16.4084618147 -15.2041870368} TCL: Waters to push Up: 4453 4564 4594 4630 4834 4840 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20644 21124 22084 22504 23266 23800 24538 25804 26533 26593 26977 28159 28291 28861 30702 30945 34717 36642 40486 40810 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4996 5158 5200 5323 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19411 19450 19678 19744 19861 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 34762 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38671 38677 38833 39550 39643 39694 39895 39985 40264 43858 45250 45439 46924 TCL: Reassign waters to push at step: 235000 PRESSURE: 486000 -479.795 -21.324 -148.051 212.905 385.259 -480.582 -128.806 -339.997 593.535 GPRESSURE: 486000 -426.635 -178.093 -103.462 182.256 338.619 -555.774 -132.514 -350.538 617.458 PRESSAVG: 486000 -54.304 -8.17435 -6.84351 138.742 55.9994 -248.848 -98.2114 -291.978 59.8506 GPRESSAVG: 486000 -54.5757 -25.3982 -2.21332 135.63 56.0535 -251.293 -91.2288 -297.603 57.5658 TIMING: 486000 CPU: 6607.66, 0.0281598/step Wall: 6607.66, 0.0281598/step, 0.125155 hours remaining, 87976 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 486000 2795.2773 11963.2172 6362.4819 246.5472 -122274.0385 1678.4289 734.2615 0.0000 30590.3278 -67903.4967 297.8840 -67691.4582 -67681.9778 299.2546 166.3330 176.4806 456146.0299 20.5153 19.6812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 486000 WRITING COORDINATES TO DCD FILE AT STEP 486000 WRITING COORDINATES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 486050 331.821 -510.881 -30.3065 -189.363 56.7458 -458.569 297.006 89.262 100.988 GPRESSURE: 486050 236.828 -680.347 -140.46 -214.14 201.558 -355.265 206.791 69.3686 93.0544 PRESSAVG: 486050 56.6 -368.985 -126.606 -70.0743 -40.7707 -438.81 78.2539 -54.1631 31.941 GPRESSAVG: 486050 50.5556 -376.819 -130.531 -66.7267 -34.8201 -434.708 78.2508 -47.3398 31.6111 ENERGY: 486050 2813.9000 11878.7029 6328.0323 242.5525 -122528.8987 1861.9505 703.7523 0.0000 30807.4337 -67892.5744 299.9982 -67674.9678 -67689.9566 299.2037 163.1849 177.1469 456184.2067 15.9234 15.7822 TCL: membrane dimensions at step 235100: {16.3932178919 -15.2943756591} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 22084 23800 24538 25804 26533 26593 26977 28159 28291 28861 30702 30945 34717 36642 40486 40810 40900 40939 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4996 5158 5200 5323 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19147 19333 19357 19411 19450 19558 19678 19744 19834 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 34762 36588 36657 36723 36850 37447 37558 38086 38233 38497 38671 38677 38833 39550 39643 39694 39895 40126 40264 43858 45217 45250 45439 46924 TCL: Reassign waters to push at step: 235100 PRESSURE: 486100 -200.332 -20.6911 -70.1175 132.536 -73.5818 -218.875 156.816 231.684 239.161 GPRESSURE: 486100 -80.8788 80.7511 -25.1854 148.323 -52.7774 -199.107 196.848 161.023 164.128 PRESSAVG: 486100 -110.917 -307.704 -194.797 -48.1949 -3.55635 -278.963 186.13 262.015 -66.2648 GPRESSAVG: 486100 -101.877 -305.566 -189.131 -43.5054 -4.61003 -279.902 177.048 272.845 -66.3368 ENERGY: 486100 2816.3702 11979.0830 6365.7073 255.0216 -122284.8479 1711.9258 728.4392 0.0000 30555.1220 -67873.1787 297.5412 -67662.9156 -67648.2531 299.0488 -11.5843 10.1572 457017.9484 -60.2461 -57.6079 PRESSURE: 486150 114.368 92.4594 56.2486 -13.3096 -280.692 222.411 -3.64879 375.448 76.3449 GPRESSURE: 486150 54.392 84.1912 87.1219 -156.974 -147.614 141.216 47.8275 512.425 40.227 PRESSAVG: 486150 72.2371 -25.2251 4.29869 -26.431 28.0361 65.2131 35.5268 292.088 -9.07198 GPRESSAVG: 486150 67.3887 -30.8347 0.421979 -30.6443 25.862 71.4883 34.01 283.314 -5.46101 ENERGY: 486150 2754.2320 12078.2682 6340.5852 243.7305 -122552.8681 1673.7497 732.7996 0.0000 30867.8874 -67861.6155 300.5869 -67648.8419 -67641.1696 299.2703 -29.9931 -17.6651 456632.4837 30.4004 29.2632 TCL: membrane dimensions at step 235200: {16.3862452436 -15.317756923} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20485 20644 21124 23266 23800 24538 25804 26593 26977 28159 28291 28861 30702 30867 30945 34717 36642 40486 40810 40900 40939 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4996 5158 5200 5323 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19450 19558 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38671 38677 38833 39643 39895 40264 43858 45217 45250 45439 46924 TCL: Reassign waters to push at step: 235200 PRESSURE: 486200 512.7 -8.57112 214.647 -66.2265 -159.197 114.22 109.497 -90.6259 -242.626 GPRESSURE: 486200 625.622 71.8112 244.764 -188.684 -153.381 114.848 121.057 -108.613 -240.847 PRESSAVG: 486200 22.1201 55.7516 124.024 -66.1156 -9.22879 80.9636 14.8886 100.998 51.7401 GPRESSAVG: 486200 18.2323 61.0892 128.092 -81.3393 -4.04719 69.2065 15.8672 103.791 48.3985 ENERGY: 486200 2781.2575 11878.7571 6341.9736 228.8137 -122390.4365 1886.9443 710.2151 0.0000 30677.8489 -67884.6264 298.7363 -67670.7217 -67668.2872 299.3683 36.9590 77.1314 457173.0178 21.5438 20.8612 PRESSURE: 486250 -190.708 130.227 123.289 302.225 19.5545 86.7527 32.7235 -239.465 406.068 GPRESSURE: 486250 -6.83459 171.705 60.5739 353.451 71.6858 -47.9058 115.069 -180.964 234.493 PRESSAVG: 486250 34.029 -62.3345 18.1172 19.1951 -57.9309 111.517 -54.9966 -148.561 -95.1537 GPRESSAVG: 486250 38.2661 -70.5651 18.5335 33.2509 -60.1252 109.885 -62.9964 -131.513 -98.6522 ENERGY: 486250 2723.4216 12147.0162 6301.1204 254.4045 -122340.9401 1722.7464 703.8141 0.0000 30600.5941 -67887.8227 297.9840 -67669.1967 -67684.9828 298.6938 78.3047 99.7816 456811.5071 -39.6852 -40.1704 TCL: membrane dimensions at step 235300: {16.3684471418 -15.3434953774} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20644 21124 22084 23266 23800 24538 25804 26593 26977 28159 28291 28861 30702 30945 34717 36642 40486 40810 40900 40939 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19450 19558 19678 19744 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38671 38677 38833 39550 39643 39895 40126 40264 43858 45217 45250 45439 46924 TCL: Reassign waters to push at step: 235300 PRESSURE: 486300 769.869 -252.132 -586.551 54.0626 3.15762 -114.506 -453.515 26.2662 -421.993 GPRESSURE: 486300 764.729 -210.723 -568.778 142.405 17.6691 -57.7281 -374.745 18.4803 -410.953 PRESSAVG: 486300 111.378 -124.151 -14.835 157.549 -8.97306 -5.41028 -3.27114 -123.923 -23.9555 GPRESSAVG: 486300 111.248 -121.378 -18.4676 159.113 -9.62766 -1.34935 5.33469 -130.328 -27.5834 ENERGY: 486300 2789.1711 11941.9041 6266.7231 236.2587 -122585.5963 1945.3418 712.3414 0.0000 30736.6757 -67957.1803 299.3091 -67740.7614 -67746.6472 299.5252 117.0113 123.8151 456193.2735 26.1499 24.6791 PRESSURE: 486350 -103.495 -539.175 -183.874 -472.508 -96.8684 -163.614 231.48 169.496 159.879 GPRESSURE: 486350 -3.40893 -548.442 -146.95 -487.735 -126.338 -108.939 280.884 100.525 179.704 PRESSAVG: 486350 -43.5203 -238.891 -434.641 -60.4258 43.4983 -220.08 -117.549 124.267 8.7045 GPRESSAVG: 486350 -41.7819 -240.986 -424.978 -57.8073 38.541 -211.552 -119.225 128.072 15.1779 ENERGY: 486350 2817.9594 11988.1249 6234.7543 254.8420 -122502.8260 1776.4988 723.5763 0.0000 30614.7859 -68092.2843 298.1222 -67876.4537 -67879.5057 299.0815 -13.4946 16.6525 456157.0178 2.8942 3.9790 TCL: membrane dimensions at step 235400: {16.3768983289 -15.3593167863} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 20818 22084 23800 24538 25804 26593 26977 27235 28159 28291 28861 28984 30702 30945 34717 36642 40486 40810 40900 40939 41038 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16068 16077 19000 19030 19060 19123 19147 19333 19357 19411 19558 19678 19744 19834 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38671 38677 38833 39532 39550 39643 39895 40126 40264 43858 45217 45250 45439 46924 TCL: Reassign waters to push at step: 235400 PRESSURE: 486400 91.8489 -192.213 0.189815 -112.738 17.1932 122.661 210.015 85.8428 185.458 GPRESSURE: 486400 113.299 -70.5855 16.2977 -172.403 81.5832 56.1224 359.042 -38.6418 183.463 PRESSAVG: 486400 40.7672 -214.892 -159.43 -172.971 -14.8167 -90.2641 187.576 56.1604 33.1579 GPRESSAVG: 486400 34.8986 -214.248 -164.008 -175.724 -10.8736 -102.869 186.684 53.3229 29.338 ENERGY: 486400 2672.2621 12026.8877 6298.5250 280.3342 -122653.0944 1848.8220 744.5596 0.0000 30666.8508 -68114.8530 298.6292 -67900.2229 -67901.5979 298.9053 98.1666 126.1149 455225.3399 19.7028 17.7876 PRESSURE: 486450 286.629 59.8854 -249.368 261.294 329.061 55.0615 -120.107 -54.7406 361.314 GPRESSURE: 486450 228.603 77.5716 -328.899 226.624 385.049 133.167 -116.97 -65.8291 377.463 PRESSAVG: 486450 4.39761 -84.307 -93.2141 105.692 -21.5366 -28.5395 81.4754 -92.6767 -100.858 GPRESSAVG: 486450 3.96281 -71.2253 -96.7853 102.515 -27.9281 -31.4792 87.1055 -89.6396 -99.8362 ENERGY: 486450 2705.3033 12056.6251 6292.8703 252.3889 -122519.1651 1675.2065 762.1661 0.0000 30560.2993 -68214.3056 297.5916 -68002.0422 -67993.5980 298.4560 325.6679 330.3716 455585.1868 -39.3324 -41.2672 TCL: membrane dimensions at step 235500: {16.3716756378 -15.3330482898} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 20818 21124 22084 23266 23800 24538 25804 26593 26977 27235 28159 28291 28861 30702 30867 30945 34717 36642 40486 40810 40900 40939 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5158 5200 5608 5662 9855 9906 9939 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15825 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38497 38644 38677 38746 38833 39643 39895 40264 43858 45217 45250 46924 TCL: Reassign waters to push at step: 235500 PRESSURE: 486500 -318.903 379.165 86.2034 260.547 254.862 -180.376 435.13 -330.397 247.273 GPRESSURE: 486500 -223.946 389.046 -7.66907 264.863 250.237 -131.695 315.01 -309.437 236.887 PRESSAVG: 486500 33.3327 99.538 -106.409 123.267 -129.929 -63.8 104.971 -236.182 22.8512 GPRESSAVG: 486500 25.1955 94.6125 -115.658 122.475 -122.609 -50.5632 103.563 -242.751 24.7838 TIMING: 486500 CPU: 6621.72, 0.0281207/step Wall: 6621.72, 0.0281207/step, 0.121075 hours remaining, 87886 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 486500 2733.0306 11897.6188 6266.1734 237.0666 -122087.7774 1542.8131 706.6099 0.0000 30720.7918 -67983.6731 299.1545 -67774.1444 -67757.3046 297.6361 61.0774 87.7260 456118.4079 -24.5816 -24.2101 PRESSURE: 486550 -57.4683 166.485 -267.717 108.138 -202.585 -330.312 -53.2426 -229.679 -259.023 GPRESSURE: 486550 -118.102 119.691 -32.8117 124.998 -148.222 -440.839 -199.434 -238.107 -197.172 PRESSAVG: 486550 -2.93366 294.969 -64.6128 150.189 21.6088 -173.714 220.019 -143.98 21.2281 GPRESSAVG: 486550 1.06496 294.07 -53.0015 147.815 16.968 -190.574 220.022 -147.725 17.0074 ENERGY: 486550 2754.2407 11973.9113 6278.1311 252.8916 -122321.8121 1768.2042 724.1742 0.0000 30657.6140 -67912.6451 298.5393 -67696.7003 -67703.1538 299.4025 -173.0255 -154.4984 456320.5451 13.3011 11.6801 TCL: membrane dimensions at step 235600: {16.354661164 -15.3340606582} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 23266 23452 23800 24538 25804 26593 26977 27235 28159 28291 28861 30702 30867 30945 34717 36642 40486 40810 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4996 5158 5200 5608 5662 9855 9906 9939 10188 10320 10350 10461 10545 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19147 19333 19357 19411 19450 19558 19678 19744 19834 19861 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 38833 39550 39643 39895 40264 43858 45217 45250 45439 46924 TCL: Reassign waters to push at step: 235600 PRESSURE: 486600 13.9499 60.5973 210.94 -67.4812 211.126 -138.684 85.7208 64.9456 -222.795 GPRESSURE: 486600 -69.1198 92.3634 173.698 -2.14117 228.935 -76.0977 -45.484 101.097 -94.9193 PRESSAVG: 486600 -20.6697 134.882 54.8561 72.867 38.0529 -306.541 107.346 -145.443 30.4146 GPRESSAVG: 486600 -19.6414 135.106 54.3787 76.8589 38.1244 -300.785 104.996 -134.888 37.4397 ENERGY: 486600 2726.0391 12115.2245 6315.9703 236.4692 -122451.4131 1660.6103 732.9263 0.0000 30753.0713 -67911.1021 299.4688 -67695.0088 -67700.1528 298.8155 0.7602 21.6321 455769.7617 15.9326 18.6409 PRESSURE: 486650 441.374 -39.1111 382.638 -330.643 47.3921 -260.752 119.292 -54.2197 633.796 GPRESSURE: 486650 479.453 -75.6265 356.04 -265.495 140.252 -139.053 58.5483 -108.785 559.263 PRESSAVG: 486650 68.9908 17.478 164.985 -206.591 24.5579 -266.803 -13.1689 -11.4748 -12.3405 GPRESSAVG: 486650 63.5629 18.2741 152.917 -211.901 26.0793 -267.769 -7.23037 -15.0378 -11.6037 ENERGY: 486650 2666.4720 11971.4050 6288.6656 232.0065 -122654.5683 1948.3735 731.8462 0.0000 30814.5861 -68001.2133 300.0678 -67785.9583 -67788.5813 299.2131 374.1872 392.9892 455983.6452 27.0694 26.0129 TCL: membrane dimensions at step 235700: {16.3726520762 -15.3369823385} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26533 26593 27235 28159 28861 30702 30867 30945 34717 36642 40486 40810 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5158 5200 5323 5608 5662 9855 9906 9939 10188 10350 10461 10545 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19147 19333 19411 19558 19678 19744 19861 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 38833 39550 39643 39694 39895 40126 40264 43858 45217 45250 45439 TCL: Reassign waters to push at step: 235700 PRESSURE: 486700 -332.312 107.788 78.7894 51.2957 228.961 -294.529 -182.076 -179.818 -419.017 GPRESSURE: 486700 -234.791 -105.194 58.2428 -96.2699 109.472 -323.528 -165.277 -266.655 -277.344 PRESSAVG: 486700 -82.6894 -93.1123 172.785 -321.747 12.6465 -148.457 -62.1759 -40.8462 33.0072 GPRESSAVG: 486700 -82.8607 -90.827 188.538 -329.857 8.55446 -148.765 -65.2745 -36.7466 34.325 ENERGY: 486700 2807.6940 12122.0457 6337.1437 217.3283 -122477.4840 1654.6605 727.1575 0.0000 30779.7831 -67831.6712 299.7289 -67620.8747 -67608.9016 299.7073 -174.1230 -134.2213 455521.5490 -12.3452 -13.3271 PRESSURE: 486750 -227.077 223.006 31.6934 346.296 -259.601 -383.499 -51.2317 -156.156 16.8499 GPRESSURE: 486750 -62.1987 241.941 -85.7317 282.111 -318.648 -486.973 -107.361 -142.877 -10.273 PRESSAVG: 486750 -5.83729 38.0713 -66.9264 128.044 4.46548 -219.36 -284.054 -67.4731 74.3341 GPRESSAVG: 486750 2.86454 31.272 -79.3201 125.698 2.49095 -218.298 -276.522 -79.5683 70.9295 ENERGY: 486750 2778.9456 12141.1655 6265.1550 244.4965 -122145.6810 1415.9085 739.2037 0.0000 30855.4897 -67705.3166 300.4661 -67489.3255 -67495.6501 300.0741 -156.6094 -130.3732 455420.2083 24.3208 25.4283 TCL: membrane dimensions at step 235800: {16.4219291258 -15.3310209948} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23452 23800 24538 25804 26533 26593 26977 28159 28861 30702 30867 30945 34717 36642 40486 40810 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5158 5200 5323 5608 5662 9855 9906 9939 9945 10188 10350 10461 10464 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15825 16068 16077 19000 19030 19060 19123 19333 19357 19411 19450 19678 19744 19834 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 38086 38497 38644 38677 38746 39643 39694 39895 40264 43858 45217 TCL: Reassign waters to push at step: 235800 PRESSURE: 486800 -364.843 -34.1599 16.0822 14.0128 -108.038 -378.042 -129.219 -398.192 -787.164 GPRESSURE: 486800 -401.376 -16.786 39.7033 107.283 -178.206 -498.28 -92.3756 -298.005 -640.5 PRESSAVG: 486800 69.9547 -43.1222 131.053 65.3535 -143.637 -333.978 -21.1045 -256.964 -82.7583 GPRESSAVG: 486800 68.4959 -26.1769 129.584 66.6626 -145.069 -341.415 -32.3001 -252.797 -79.7119 ENERGY: 486800 2714.6881 11987.0299 6301.9055 256.6365 -122086.0852 1432.2796 743.0533 0.0000 30870.4334 -67780.0589 300.6117 -67571.1501 -67546.7920 299.7617 -420.0150 -406.6938 454741.4269 -52.1468 -52.0952 PRESSURE: 486850 679.746 139.346 -104.456 -33.0013 -385.628 -229.084 236.689 -144.075 200.952 GPRESSURE: 486850 686.019 163.896 -227.706 -37.1712 -347.574 -201.36 335.497 -95.1939 203.933 PRESSAVG: 486850 81.9678 180.951 -3.24185 125.583 4.76765 -258.127 96.8799 -220.977 16.9857 GPRESSAVG: 486850 80.3031 174.308 -6.50936 136.194 2.10649 -260.628 99.0806 -205.36 18.1661 ENERGY: 486850 2727.1688 12180.7280 6333.4418 265.9340 -122642.7234 1910.9475 739.2595 0.0000 30676.6633 -67808.5806 298.7248 -67590.8658 -67600.4851 300.2757 165.0232 180.7926 454045.2648 34.5737 33.5252 TCL: membrane dimensions at step 235900: {16.4130789965 -15.2623945656} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 19126 19132 19270 19300 19342 19711 19981 20209 20485 20539 20644 23266 23452 23800 24538 25804 26533 26593 26977 27397 28159 28861 30702 30867 30945 34717 36642 40486 40810 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5158 5200 5608 5662 9855 9906 9939 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 14955 15066 15249 15288 15387 15396 15471 15825 15849 16068 16077 19000 19030 19060 19123 19333 19357 19411 19678 19693 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28120 28618 30876 30882 34726 34732 36588 36657 36723 36850 37558 38086 38497 38644 38677 38746 38833 39532 39643 39895 40264 43858 45217 46924 TCL: Reassign waters to push at step: 235900 PRESSURE: 486900 -70.2023 133.629 -277.54 77.3794 134.065 -168.299 245.548 -34.7212 269.661 GPRESSURE: 486900 -86.2282 85.1248 -280.775 12.4514 124.512 -47.3877 261.928 -42.1334 315.844 PRESSAVG: 486900 7.75132 155.637 -393.57 21.5955 -19.5166 -130.887 69.2281 18.5582 95.217 GPRESSAVG: 486900 9.04502 155.789 -394.056 10.9305 -15.7981 -112.508 67.284 5.916 89.9366 ENERGY: 486900 2721.9583 12023.3845 6290.8620 254.8098 -122383.4333 1767.7649 744.4982 0.0000 30756.9914 -67823.1643 299.5070 -67608.5969 -67606.9643 300.3393 111.1745 118.0425 453789.6636 27.8173 27.7279 PRESSURE: 486950 -362.686 -350.436 -656.544 -277.12 167.19 -285.182 -449.531 -50.5511 1.13504 GPRESSURE: 486950 -467.799 -313.77 -635.538 -332.151 254.285 -264.319 -386.537 -54.107 105.031 PRESSAVG: 486950 40.4305 44.3912 -392.005 24.1679 50.6855 -264.681 2.25481 -28.5136 -88.4499 GPRESSAVG: 486950 39.3449 48.6142 -395.331 14.6192 49.38 -270.901 1.67663 -22.1109 -88.2488 ENERGY: 486950 2721.2202 12028.3765 6329.9714 260.8158 -122183.4864 1596.5741 736.7563 0.0000 30734.8552 -67774.9170 299.2914 -67563.6360 -67549.3604 299.1216 -64.7871 -36.1611 454513.5436 0.8887 0.1587 TCL: membrane dimensions at step 236000: {16.3785416217 -15.2471144941} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 19126 19132 19270 19300 19342 19711 19981 20209 20485 20644 21124 23266 23800 24538 25804 26593 26977 27235 27397 28159 28861 30702 30945 34717 36633 36642 40486 40810 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5158 5200 5323 5608 5662 9855 9906 9945 10098 10188 10320 10350 10461 10545 10590 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19123 19147 19333 19357 19411 19558 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38677 38833 39643 39895 40264 43858 45439 TCL: Reassign waters to push at step: 236000 WRITING COORDINATES TO DCD FILE AT STEP 487000 WRITING COORDINATES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 487000 -66.7241 -127.583 5.20987 11.3177 -341.892 24.168 -249.359 -221.507 -377.012 GPRESSURE: 487000 -54.7289 -86.9297 72.5609 14.5434 -196.57 31.5086 -248.154 -280.726 -545.213 PRESSAVG: 487000 -48.6126 -76.5851 -68.4741 76.1123 43.5183 -193.793 -117.206 -185.89 20.9596 GPRESSAVG: 487000 -42.4534 -80.6643 -69.1281 81.892 40.3075 -186.845 -110.402 -181.15 15.2171 TIMING: 487000 CPU: 6635.76, 0.0280856/step Wall: 6635.76, 0.0280856/step, 0.117023 hours remaining, 88102 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 487000 2825.1023 12049.7274 6327.3149 250.3248 -122078.5516 1271.0401 748.0438 0.0000 30911.3329 -67695.6653 301.0099 -67484.0880 -67473.6132 299.0721 -261.8761 -265.5039 454751.4324 5.2884 4.3571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 487000 PRESSURE: 487050 -99.8983 -280.762 182.701 -35.2805 -118.963 44.8339 -22.938 -316.943 -1008.41 GPRESSURE: 487050 13.3075 -312.108 59.5237 -20.0936 -236.566 22.9711 -6.33562 -396.068 -951.09 PRESSAVG: 487050 -18.7255 -67.6651 72.9764 118.133 139.207 84.0519 -187.057 -297.992 -49.5549 GPRESSAVG: 487050 -18.6699 -63.631 70.4256 128.388 129.384 77.4621 -199.173 -308.381 -42.1468 ENERGY: 487050 2854.2802 11921.3217 6311.5447 273.5685 -122069.0232 1501.6007 742.5117 0.0000 30804.4669 -67659.7288 299.9693 -67439.0466 -67460.6964 299.8306 -409.0888 -391.4495 455910.0762 23.6421 22.8558 TCL: membrane dimensions at step 236100: {16.3714563144 -15.1976521817} TCL: Waters to push Up: 4453 4564 4594 4630 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 22504 23266 23452 23800 24538 25804 26593 26977 27235 27397 28159 28861 30702 30945 34717 36642 40486 40810 40900 41395 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5158 5200 5608 5662 9855 9906 9939 10098 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 15057 15066 15249 15288 15387 15396 15471 15825 16068 16077 19000 19030 19060 19123 19333 19357 19411 19558 19678 19744 19861 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38677 38761 38833 39643 39895 40264 43858 45217 45250 46924 TCL: Reassign waters to push at step: 236100 PRESSURE: 487100 243.842 -129.142 -62.4377 89.8515 -172.535 -89.953 13.2233 -87.3364 -332.76 GPRESSURE: 487100 215.598 -199.546 -95.124 29.431 -144.67 -74.3643 87.734 -99.4383 -310.609 PRESSAVG: 487100 4.42559 -116.166 0.807204 153.879 -149.025 -61.1532 -35.687 -240.461 -13.6628 GPRESSAVG: 487100 8.13516 -116.651 5.32895 146.4 -137.445 -58.9323 -33.4217 -236.466 -25.8371 ENERGY: 487100 2792.2757 12032.8638 6325.5042 269.2390 -122180.0723 1556.1228 745.2041 0.0000 30901.5766 -67557.2861 300.9149 -67339.6643 -67347.7410 300.5060 -87.1510 -79.8935 455723.2661 -52.7541 -51.7156 PRESSURE: 487150 -149.388 61.1825 -113.247 157.596 -207.878 -4.85102 -193.316 99.0517 829.398 GPRESSURE: 487150 -216.252 86.1272 -106.774 217.758 -79.1053 53.5735 -158.649 -126.377 785.009 PRESSAVG: 487150 89.7675 -172.886 -109.51 -59.7463 37.5332 -139.563 -157.958 -36.4356 -67.1984 GPRESSAVG: 487150 77.3371 -172.053 -109.15 -56.9513 41.8076 -140.394 -159.629 -42.4303 -68.2872 ENERGY: 487150 2745.4982 12021.5892 6286.6670 256.2254 -122216.2600 1641.9562 753.8615 0.0000 30784.8899 -67725.5727 299.7786 -67509.9256 -67508.0873 300.1074 157.3778 163.2172 455402.5742 20.0341 16.9525 TCL: membrane dimensions at step 236200: {16.3817713104 -15.1789916724} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5713 5740 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14910 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 22504 23266 23800 24538 25804 26533 26593 26977 27235 27397 28159 28861 30702 30945 32819 34717 36642 40486 40810 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4996 5158 5200 5608 5662 9855 9906 9939 10098 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16068 16077 19000 19030 19060 19123 19333 19357 19411 19558 19678 19693 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37558 38086 38233 38497 38644 38671 38677 38761 38833 39643 39895 40264 43858 45031 45094 45217 TCL: Reassign waters to push at step: 236200 PRESSURE: 487200 278.13 55.9639 -187.227 82.585 -350.415 -567.648 125.463 -673.68 18.7424 GPRESSURE: 487200 315.08 85.4078 -15.2058 -19.1515 -265.425 -676.323 202.397 -608.926 -21.701 PRESSAVG: 487200 29.5442 -49.7407 -123.021 -17.1629 -93.3632 -224.297 -50.7791 -245.43 1.65286 GPRESSAVG: 487200 36.542 -52.6403 -134.873 -29.2129 -94.3187 -221.443 -31.6115 -250.822 -3.41373 ENERGY: 487200 2806.3562 11890.9144 6276.6453 246.3768 -122381.2047 1886.1153 740.5188 0.0000 30788.5428 -67745.7352 299.8142 -67528.4477 -67531.6376 300.0169 -17.8476 9.3182 455915.4080 -20.7220 -20.3968 PRESSURE: 487250 -68.6984 127.969 89.0094 184.828 326.495 393.058 643.92 2.71295 189.1 GPRESSURE: 487250 91.8235 192.243 -107.52 149.602 141.516 302.092 512.384 62.2303 260.626 PRESSAVG: 487250 -13.3752 -30.1869 -78.0131 29.5125 23.9459 38.513 385.482 -231.137 30.9371 GPRESSAVG: 487250 -9.28891 -28.8599 -64.5954 46.4542 8.29271 37.9464 369.704 -234.439 33.0603 ENERGY: 487250 2736.2895 12081.1134 6265.1756 245.1655 -122338.1914 1785.4989 752.3757 0.0000 30766.9733 -67705.5994 299.6042 -67486.3867 -67498.7322 300.3842 148.9655 164.6550 455912.3796 13.8359 10.6880 TCL: membrane dimensions at step 236300: {16.3691483174 -15.183047543} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5713 5740 5827 5905 6082 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 22504 23266 23800 24538 25804 26593 26977 27940 28159 28861 30702 30867 30945 32819 34717 36642 40486 40810 40900 41395 41710 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4996 5158 5200 5608 5662 9855 9906 9939 10098 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19123 19333 19357 19411 19558 19678 19693 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38677 38833 39550 39643 39895 40264 43858 45031 45217 45250 TCL: Reassign waters to push at step: 236300 PRESSURE: 487300 -219.802 29.6811 -497.997 311.428 -72.0531 89.5122 -282.733 -208.333 -292.048 GPRESSURE: 487300 -275.166 -23.4323 -370.986 182.147 25.5575 277.981 -145.887 -170.987 -307.232 PRESSAVG: 487300 -28.7532 56.0455 -263.587 221.072 22.9825 76.1951 172.641 -294.214 -13.565 GPRESSAVG: 487300 -33.2434 51.0392 -262.306 220.133 24.2382 83.5096 181.182 -281.711 -13.217 ENERGY: 487300 2719.7741 12142.0340 6304.4124 235.5582 -122001.3197 1473.7288 702.9179 0.0000 30691.5153 -67731.3791 298.8694 -67513.4224 -67523.0498 299.9191 -194.6344 -185.6135 457455.1237 -6.4453 -7.4074 PRESSURE: 487350 170.496 -131.311 495.347 148.512 -139.997 44.1459 -151.4 -14.4699 -681.97 GPRESSURE: 487350 255.273 -107.773 420.562 189.312 -101.055 -11.1105 -168.109 -91.3789 -734.957 PRESSAVG: 487350 -84.4915 -57.5311 108.782 250.926 -64.2476 -2.05395 -138.827 -215.675 -56.003 GPRESSAVG: 487350 -89.3496 -55.5591 109.47 245.738 -64.4982 -7.7898 -140.855 -225.644 -51.4255 ENERGY: 487350 2884.4709 12094.3530 6306.1529 252.9226 -122361.1122 1829.4689 749.1817 0.0000 30560.5215 -67684.0407 297.5938 -67466.9445 -67471.3850 299.4885 -217.1570 -193.5798 456828.6080 -68.2474 -68.4245 LDB: TIME 6656 LOAD: AVG 2.60667 MAX 2.70528 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691634 LDB: TIME 6656.01 LOAD: AVG 2.60667 MAX 2.65852 PROXIES: TOTAL 457 MAXPE 9 MAXPATCH 9 Refine 0.691634 TCL: membrane dimensions at step 236400: {16.3680574741 -15.1941823761} TCL: Waters to push Up: 4453 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 23266 23800 24538 25804 26533 26593 26977 28159 28861 30702 30867 30945 34717 36642 40810 40900 41395 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4516 4552 4585 4624 4651 4654 4681 4702 4771 4777 4996 5158 5200 5323 5608 5662 9855 9906 9939 10098 10188 10320 10350 10461 10545 10590 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15387 15396 15825 16068 16077 19030 19060 19123 19333 19357 19411 19678 19693 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38677 38833 39532 39643 39895 40264 43858 45094 45217 TCL: Reassign waters to push at step: 236400 PRESSURE: 487400 -169.135 -121.144 71.6852 64.0456 1.73582 -282.045 -581.526 -93.652 280.892 GPRESSURE: 487400 -100.187 -52.664 105.224 -83.547 -2.3165 -243.5 -463.147 136.219 315.456 PRESSAVG: 487400 80.9981 -111.041 502.588 94.2895 6.32059 -145.51 -201.663 -21.6017 -64.2228 GPRESSAVG: 487400 88.0066 -103.993 508.051 95.3184 9.68235 -145.537 -202.923 -14.5138 -68.5404 ENERGY: 487400 2790.1949 11965.6735 6312.7631 252.3636 -122577.1908 2065.0949 721.4229 0.0000 30710.3474 -67759.3306 299.0528 -67544.6203 -67538.7408 299.2302 37.8310 70.9843 457395.5575 7.6986 9.7162 PRESSURE: 487450 -88.8206 -165.533 -189.043 -257.529 -48.1058 -368.869 -392.005 -270.922 -190.453 GPRESSURE: 487450 32.1434 -161.57 -116.726 -193.669 -106.581 -352.76 -221.151 -260.837 -197.475 PRESSAVG: 487450 -84.683 -58.0567 322.679 -19.1349 6.03502 -203.089 -117.987 -39.814 -47.7173 GPRESSAVG: 487450 -88.0951 -73.149 326.364 -9.59674 6.33298 -202.17 -122.527 -32.3697 -46.065 ENERGY: 487450 2784.7183 12062.4760 6307.5181 250.3134 -122446.5323 1695.6326 727.6440 0.0000 30957.9168 -67660.3131 301.4636 -67442.2517 -67449.2369 300.3592 -109.1266 -90.6375 456580.4434 -42.1217 -42.6090 TCL: membrane dimensions at step 236500: {16.4441207088 -15.2419308063} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5713 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16242 18979 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 23266 23800 24538 25804 26593 26977 27235 28159 28291 28861 30702 30867 30945 32819 34717 36642 40486 40810 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4996 5158 5200 5323 5608 5662 9855 9906 9939 10188 10320 10350 10461 10596 10680 10698 10818 15057 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38671 38677 39532 39643 39895 40264 43858 45031 45094 45217 46924 TCL: Reassign waters to push at step: 236500 PRESSURE: 487500 -103.674 64.2498 54.8497 -34.5789 -691.762 246.226 191.049 276.544 56.5112 GPRESSURE: 487500 -108.849 40.2114 5.34586 43.5693 -469.592 200.836 270.591 254.585 -76.8195 PRESSAVG: 487500 29.0022 86.0006 -48.5742 4.38414 59.9007 -52.8354 -27.8874 30.9185 83.3339 GPRESSAVG: 487500 29.2159 100.907 -55.8689 -14.0229 57.4823 -55.7696 -12.4785 25.1246 92.0403 TIMING: 487500 CPU: 6649.9, 0.0282817/step Wall: 6649.9, 0.0282817/step, 0.113912 hours remaining, 87839 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 487500 2815.7619 12125.6050 6346.6192 253.6675 -121992.3337 1539.9599 766.7593 0.0000 30435.7598 -67708.2011 296.3789 -67493.3419 -67488.9938 299.3905 -246.3083 -218.4202 456462.6441 57.4123 59.5795 PRESSURE: 487550 -12.2464 -119.339 -50.6298 41.0444 -222.856 -11.6909 27.4629 -117.223 -316.642 GPRESSURE: 487550 95.9799 -204.433 119.732 193.19 -210.256 135.369 -10.9955 -154.672 -433.995 PRESSAVG: 487550 -60.5388 -91.1077 -2.64071 -62.1864 5.52109 161.933 168.557 97.179 79.3246 GPRESSAVG: 487550 -57.8239 -93.7573 5.85175 -50.184 4.49633 165.772 162.517 91.0916 73.774 ENERGY: 487550 2809.9149 12030.2580 6257.4170 261.8907 -121952.2040 1486.5223 725.0024 0.0000 30685.0547 -67696.1440 298.8065 -67480.5876 -67483.6229 299.3136 -183.9148 -182.7571 456514.1125 8.1023 6.8155 TCL: membrane dimensions at step 236600: {16.447240971 -15.2673577893} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5713 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 15966 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 23800 24538 25804 26593 26977 27235 27916 28159 28291 28861 30702 30945 32819 34717 36642 40810 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5158 5200 5608 5662 9855 9906 9939 10188 10320 10350 10461 10590 10596 10680 10698 10818 14955 15057 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38677 38833 39532 39643 39895 40264 43858 45031 45094 45217 46924 TCL: Reassign waters to push at step: 236600 PRESSURE: 487600 -84.5026 -86.4867 401.568 300.464 29.5166 431.822 157.854 211.283 -75.277 GPRESSURE: 487600 10.9095 -89.1763 481.197 239.363 78.4182 538.033 79.2983 0.155318 -167.012 PRESSAVG: 487600 45.3396 -95.658 192.029 210.429 18.9368 117.393 92.9776 -27.5628 35.7608 GPRESSAVG: 487600 42.6383 -101.947 189.45 204.51 19.6466 128.881 88.6791 -28.8209 34.0396 ENERGY: 487600 2795.2133 11999.5857 6317.8876 260.8943 -122303.7711 1787.2430 741.5570 0.0000 30651.8399 -67749.5503 298.4830 -67536.7411 -67530.4779 299.5492 -43.4210 -25.8947 456132.6596 33.3458 32.1082 PRESSURE: 487650 490.566 -43.3718 136.225 186.696 -86.4995 -125.78 -97.4487 -497.207 983.485 GPRESSURE: 487650 448.64 -141.738 178.304 160.62 6.67046 -101.18 -178.333 -331.883 992.129 PRESSAVG: 487650 -76.6961 -122.521 197.461 233.368 3.05697 154.92 -21.4164 -156.121 -0.0243435 GPRESSAVG: 487650 -79.8388 -124.372 195.17 232.419 5.11282 137.665 -23.2927 -153.272 3.47883 ENERGY: 487650 2757.5870 12047.6366 6266.8386 243.3461 -122284.7365 1951.5527 719.6466 0.0000 30472.1127 -67826.0161 296.7329 -67612.4580 -67611.3337 298.8809 462.5174 482.4799 455449.9130 -24.5545 -23.7491 TCL: membrane dimensions at step 236700: {16.4275899515 -15.284352431} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5713 5740 5827 5905 6082 9852 9858 9882 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 18979 19126 19132 19300 19342 19711 19981 20209 20485 20539 22084 22504 23800 24538 25804 26593 26977 27916 28159 28861 30702 30867 30945 32819 34717 36642 40486 40810 40900 41710 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10320 10350 10461 10590 10596 10680 10698 10818 10821 14955 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19744 19834 19861 20764 21346 22462 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38677 39532 39643 39895 40264 43858 45031 45094 45217 45439 TCL: Reassign waters to push at step: 236700 PRESSURE: 487700 -105.31 85.2722 -22.1304 -219.52 272.778 -16.6304 0.31078 -213.126 246.823 GPRESSURE: 487700 25.0857 194.659 93.6927 -161.974 216.932 114.287 104.21 -18.3406 276.049 PRESSAVG: 487700 103.653 -0.0977572 116.675 -18.8939 10.6943 139.144 -10.333 -138.524 12.3699 GPRESSAVG: 487700 106.988 2.1463 120.023 -26.5733 9.34879 144.856 -2.41281 -138.31 11.055 ENERGY: 487700 2784.8747 12056.3727 6302.3891 266.5315 -122231.0459 1645.2050 738.4333 0.0000 30704.6235 -67732.6161 298.9970 -67515.2653 -67529.0131 299.3551 138.0970 172.6888 455978.7048 42.2391 42.4640 PRESSURE: 487750 363.012 11.9461 -367.322 -541.125 -22.6858 540.888 233.351 364.48 500.053 GPRESSURE: 487750 336.231 -39.521 -443.656 -402.104 5.64975 499.523 141.27 180.477 572.985 PRESSAVG: 487750 44.9347 173.951 -269.832 -348.001 29.6417 244.381 103.76 112.929 64.1165 GPRESSAVG: 487750 41.1213 175.683 -273.686 -350.599 30.1608 245.046 97.3768 105.511 68.7252 ENERGY: 487750 2800.3300 11948.6104 6267.2185 241.6755 -122509.1062 1913.9510 738.0832 0.0000 30893.5493 -67705.6883 300.8368 -67490.6196 -67493.3207 300.0626 280.1264 304.9555 455274.6317 46.2310 46.6691 TCL: membrane dimensions at step 236800: {16.4886175222 -15.3075827444} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5713 5737 5740 5827 5905 6082 9852 9858 9882 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 21124 22084 22504 23266 23800 24538 25804 26593 26977 28159 28291 28861 30702 30945 34717 40486 40810 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 14955 15057 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38671 38677 38833 39532 39643 39895 40264 43858 45031 45094 45217 45439 46924 TCL: Reassign waters to push at step: 236800 PRESSURE: 487800 602.16 89.0206 45.9669 39.0408 14.24 149.474 331.089 -52.7094 -290.501 GPRESSURE: 487800 576.31 9.29845 156.445 -49.6649 37.8525 174.895 272.396 -37.635 -256.805 PRESSAVG: 487800 14.4576 196.229 -351.371 -99.239 14.6566 346.853 150.447 173.053 56.9007 GPRESSAVG: 487800 18.0455 204.383 -349.829 -101.337 10.6434 327.438 144.84 171.808 49.5816 ENERGY: 487800 2726.7469 11882.5456 6237.9287 245.8117 -122047.4929 1683.4369 728.6914 0.0000 30858.7240 -67683.6077 300.4976 -67469.0517 -67467.7934 299.2175 108.6331 119.1191 455695.2482 28.6717 26.0902 PRESSURE: 487850 6.10847 -181.57 212.205 318.951 146.188 9.31487 -41.191 7.38556 636.589 GPRESSURE: 487850 -27.1025 -117.418 180.16 350.803 197.983 116.02 -60.7769 176.452 723.445 PRESSAVG: 487850 -114.66 -41.2556 92.2139 182.645 64.7062 114.372 91.4088 15.061 -10.3678 GPRESSAVG: 487850 -116.51 -46.0083 94.8018 178.751 60.7033 132.937 82.0632 4.99467 0.419784 ENERGY: 487850 2743.0327 11966.0517 6256.3181 263.0867 -122390.2700 1801.1042 731.8086 0.0000 31063.3291 -67565.5390 302.4900 -67351.0299 -67349.7798 301.0019 262.9620 298.1088 455416.6140 -20.1071 -18.4624 TCL: membrane dimensions at step 236900: {16.4818468825 -15.245324325} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 18979 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 20818 22084 22504 23266 23800 24538 25804 26593 26977 27235 27397 28159 28291 28861 30702 30867 30945 32819 34717 36642 40810 40900 41710 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10596 10680 10698 10818 10821 14955 15057 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19678 19744 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 38086 38233 38497 38644 38677 38833 39643 39895 40264 43858 45031 45094 45217 45250 46924 TCL: Reassign waters to push at step: 236900 PRESSURE: 487900 59.6986 -318.098 120.935 385.756 341.717 -156.867 -240.691 -15.2494 236.135 GPRESSURE: 487900 76.0376 -373.071 59.3345 362.802 250.372 -232.88 -317.604 -34.601 360.498 PRESSAVG: 487900 95.8366 -296.554 207.201 370.079 -77.7682 -195.519 -149.399 -99.2966 88.7972 GPRESSAVG: 487900 91.1684 -294.887 206.455 377.763 -75.3147 -201.876 -145.448 -88.5428 83.1548 ENERGY: 487900 2774.8107 11975.0480 6311.6468 249.1762 -122250.0527 1788.9972 761.5020 0.0000 31018.6101 -67370.2617 302.0546 -67155.5489 -67153.1179 301.6554 212.5167 228.9689 455632.4144 35.6219 33.0028 PRESSURE: 487950 572.716 -93.9274 28.752 195.096 16.9452 -421.363 -339.712 -152.979 -84.1717 GPRESSURE: 487950 648.957 -220.9 125.994 261.747 16.0161 -298.5 -386.31 -73.1077 -143.806 PRESSAVG: 487950 -78.0965 -282.709 84.7615 267.051 3.90178 -495.451 -271.824 -277.499 -57.8835 GPRESSAVG: 487950 -80.6933 -279.041 91.0789 271.867 4.6238 -493.372 -268.246 -273.243 -54.3711 ENERGY: 487950 2738.2043 12068.9032 6260.3069 258.0097 -122015.1476 1723.8485 733.6301 0.0000 30872.0477 -67360.1972 300.6274 -67144.9161 -67144.1021 301.1424 168.4964 173.7223 456882.5181 -44.0261 -43.4802 TCL: membrane dimensions at step 237000: {16.478938199 -15.2299554593} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5713 5740 5827 5905 9852 9858 9882 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 18979 19126 19132 19300 19342 19711 19981 20209 20485 20539 22084 22504 23266 23800 24538 25804 26593 26977 27235 28159 28291 28861 30702 30867 30945 34717 36642 40900 41710 42904 43003 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 10821 15057 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19678 19834 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38677 38746 38833 39643 39895 40264 43858 45031 45094 45250 TCL: Reassign waters to push at step: 237000 WRITING COORDINATES TO DCD FILE AT STEP 488000 WRITING COORDINATES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 488000 186.402 73.5646 -28.8519 18.1643 163.392 34.9787 -170.996 34.5449 230.194 GPRESSURE: 488000 136.234 279.271 166.903 -17.4801 253.604 -90.2901 -234.819 108.147 163.932 PRESSAVG: 488000 42.1757 -144.971 103.012 -33.536 54.4538 -309.044 -198.727 -101.212 18.0296 GPRESSAVG: 488000 44.6082 -135.605 100.289 -30.1757 61.6747 -305.063 -197.686 -98.6858 11.7767 TIMING: 488000 CPU: 6663.98, 0.0281483/step Wall: 6663.98, 0.0281483/step, 0.109466 hours remaining, 89279 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 488000 2739.9818 12111.4750 6286.8592 250.3304 -121837.5003 1587.8068 721.8741 0.0000 30752.7032 -67386.4699 299.4652 -67170.6724 -67171.7028 301.1607 193.3292 184.5902 456996.6605 38.2197 39.3532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 488000 PRESSURE: 488050 591.533 508.361 -212.36 131.976 -608.727 166.289 -49.7289 167.104 339.392 GPRESSURE: 488050 527.59 599.097 -265.142 167.415 -537.849 165.326 -99.2269 158.838 328.103 PRESSAVG: 488050 19.9276 211.487 -9.32191 -36.9914 -119.746 3.96126 33.9354 -24.6946 22.3447 GPRESSAVG: 488050 16.1237 200.611 -16.6807 -38.4253 -131.297 8.22231 43.6941 -39.5196 30.9967 ENERGY: 488050 2755.2044 11996.1488 6356.1661 256.1185 -121987.4248 1717.2609 734.8093 0.0000 30811.6938 -67360.0229 300.0397 -67142.2893 -67150.5404 301.4557 107.3994 105.9478 457547.2341 -25.8244 -28.0588 TCL: membrane dimensions at step 237100: {16.4405294304 -15.2471948812} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 18979 19126 19132 19300 19342 19711 19981 20209 20485 20539 21124 22084 22504 23266 23800 24538 25804 25921 26977 27235 28159 28291 28861 30702 30867 30945 34717 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 10821 15057 15066 15249 15288 15387 15396 15825 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19861 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38677 38833 39643 39895 40264 43858 45031 45094 45217 45250 46924 TCL: Reassign waters to push at step: 237100 PRESSURE: 488100 -305.404 253.606 -391.018 -104.484 366.616 -225.062 -254.426 -243.352 87.271 GPRESSURE: 488100 -312.758 353.897 -265.378 4.40036 406.272 -214.419 -290.676 -211.017 131.76 PRESSAVG: 488100 -44.8862 324.215 -194.593 -56.3956 66.3134 -105.841 -79.6901 -115.91 14.7286 GPRESSAVG: 488100 -46.2193 318.198 -194.349 -50.6682 74.9095 -101.33 -79.5939 -119.744 6.38219 ENERGY: 488100 2699.5570 11854.8110 6283.1146 254.1443 -122138.5321 1821.2047 719.2498 0.0000 31056.5977 -67449.8530 302.4245 -67234.9991 -67231.8430 300.2223 49.4941 75.0914 457592.1200 12.0519 11.6908 PRESSURE: 488150 280.986 117.339 -35.3465 102.96 233.78 467.999 181.999 253.435 305.854 GPRESSURE: 488150 295.732 199.691 7.37562 96.1902 133.362 464.813 143.768 140.114 411.005 PRESSAVG: 488150 39.609 256.168 -100.676 70.0404 33.5582 71.0569 44.5169 -100.22 -56.4122 GPRESSAVG: 488150 39.8105 266.993 -95.2796 64.4159 33.8297 68.0938 43.8372 -92.4694 -57.2287 ENERGY: 488150 2804.7600 12129.0832 6318.8758 237.6627 -122325.5195 1814.9694 724.1574 0.0000 30758.9285 -67537.0826 299.5258 -67321.6130 -67320.9053 300.4493 273.5400 280.0329 457795.1024 5.5850 5.4705 TCL: membrane dimensions at step 237200: {16.4251218872 -15.318418423} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5533 5611 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19189 19300 19342 19711 19981 20209 20485 20539 21124 22084 22504 23266 23800 24538 25804 26977 27235 27397 28159 28291 28861 30702 30867 30945 34717 36642 40486 40810 40900 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10596 10680 10698 10818 14955 15057 15066 15249 15288 15387 15396 15825 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19861 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36841 36850 37099 37447 37558 38086 38233 38497 38644 38677 38833 39643 39895 40264 43858 45031 45094 45217 45439 TCL: Reassign waters to push at step: 237200 PRESSURE: 488200 572.243 -93.6301 286.141 126.562 -13.4229 -9.84006 280.972 72.1574 286.995 GPRESSURE: 488200 532.479 -49.1316 266.439 29.2529 -23.6472 -170.874 206.769 -21.5283 321.946 PRESSAVG: 488200 2.46161 -3.05809 -51.4 94.9408 -5.18622 -4.2719 64.8521 -118.803 23.309 GPRESSAVG: 488200 9.12942 -7.31219 -50.9208 92.5507 -7.40624 -18.1324 53.212 -125.213 22.8103 ENERGY: 488200 2788.7474 12111.1269 6275.3469 261.3003 -122134.7717 1773.4921 732.6953 0.0000 30758.3785 -67433.6844 299.5205 -67215.5334 -67230.0814 299.5576 281.9384 276.9260 457522.5597 6.8615 8.1778 PRESSURE: 488250 -99.214 -480.107 -49.9925 -159.162 -13.3852 -231.401 -261.459 18.2694 -5.25786 GPRESSURE: 488250 -44.6199 -310.788 24.2889 -256.086 -46.9959 -272.852 -287.973 -150.844 66.7555 PRESSAVG: 488250 11.1142 -311.625 189.275 18.1907 -3.76745 -135.893 24.9286 51.1151 -104.199 GPRESSAVG: 488250 10.7651 -309.256 181.378 28.8398 -5.96768 -124.461 24.0074 55.7827 -106.808 ENERGY: 488250 2909.5703 11955.0060 6308.6787 259.6304 -122372.6282 1782.1458 728.5066 0.0000 30943.2990 -67485.7914 301.3212 -67269.3864 -67272.9039 301.0466 -39.2857 -8.2867 458083.4742 -32.2842 -34.0036 TCL: membrane dimensions at step 237300: {16.4238464599 -15.3287349582} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10413 10479 10575 11181 14871 14982 15162 15264 15345 15462 15633 15804 16029 16086 16215 16221 16227 19126 19132 19189 19300 19342 19711 19981 20209 20485 20644 21124 22084 22504 23800 24538 25804 26593 26977 27235 27397 28144 28159 28291 28861 30702 30867 30945 34717 36642 40810 40900 41395 41710 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5323 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10596 10680 10698 10818 10821 15057 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19123 19333 19357 19411 19678 19861 20764 21346 22315 22462 23392 24229 24979 26110 26113 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36841 36850 37099 37447 37558 38086 38233 38497 38644 38677 38833 39643 40264 43858 45031 45094 45217 45439 46924 TCL: Reassign waters to push at step: 237300 PRESSURE: 488300 -330.756 -163.381 -333.006 -426.713 -281.616 -440.193 -415.867 -131.062 -458.214 GPRESSURE: 488300 -345.513 -162.83 -336.744 -426.938 -151.246 -430.026 -272.35 -53.4395 -491.312 PRESSAVG: 488300 -56.5696 -167.582 98.6955 -163.472 107.191 -321.126 -54.9479 5.42775 27.5293 GPRESSAVG: 488300 -54.1953 -167.47 101.869 -179.449 110.706 -316.97 -50.2355 13.0936 22.6984 ENERGY: 488300 2767.3229 12112.5449 6265.4973 236.0824 -121803.8842 1535.7851 729.8657 0.0000 30771.3384 -67385.4475 299.6467 -67168.2523 -67174.5162 300.8604 -356.8618 -329.3569 458615.0456 26.0502 26.4030 PRESSURE: 488350 65.9153 -82.143 -461.74 -388.598 159.376 158.806 -223.196 -25.3572 -26.0408 GPRESSURE: 488350 173.856 -81.8049 -445.042 -259.285 190.244 186.613 -151.003 -5.83188 -134.019 PRESSAVG: 488350 -152.443 22.255 -205.946 -348.45 54.0491 -92.0422 -59.8537 -27.4589 -40.3474 GPRESSAVG: 488350 -144.291 18.3042 -206.385 -334.525 44.4343 -85.3775 -54.514 -35.0056 -40.5047 ENERGY: 488350 2785.1468 12023.7044 6329.3500 258.7238 -122040.6835 1828.7591 717.2854 0.0000 30816.3527 -67281.3612 300.0850 -67064.7863 -67065.5121 300.0818 66.4167 76.6938 457835.2970 -46.2472 -46.7872 TCL: membrane dimensions at step 237400: {16.4299295907 -15.2872805206} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9882 9918 9942 9987 9990 10047 10062 10413 10479 10575 11181 14871 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 22504 23266 23800 24538 25804 26533 26593 26977 27235 28144 28159 28291 28861 30702 30867 30945 34717 36642 40810 40900 41395 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4654 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10680 10698 10818 15057 15066 15249 15288 15387 15396 15471 15792 15825 16068 16077 19030 19060 19333 19357 19411 19678 19834 19861 20764 21346 22315 22462 23392 24979 26110 26113 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37099 37447 37558 38086 38233 38497 38644 38677 38746 38833 39643 40264 43858 45031 45094 45217 45439 46924 TCL: Reassign waters to push at step: 237400 PRESSURE: 488400 125.349 -161.931 -390.628 12.2319 -11.7128 78.1415 9.10175 -239.298 178.675 GPRESSURE: 488400 105.606 -27.1589 -477.723 149.98 90.8113 222.541 -129.406 -236.809 170.876 PRESSAVG: 488400 -5.03649 -132.038 -352.453 -179.196 12.7748 379.6 -57.0278 51.0939 -12.9914 GPRESSAVG: 488400 -7.48844 -127.425 -360.841 -185.201 13.5949 374.557 -53.7296 50.0628 -12.1726 ENERGY: 488400 2840.8847 11927.0895 6306.0682 256.7795 -121834.5441 1509.4686 716.2672 0.0000 30924.1125 -67353.8739 301.1344 -67141.0673 -67126.1670 300.9768 97.4371 122.4313 457451.1516 -1.7510 -2.0221 PRESSURE: 488450 43.9142 -194.335 -490.093 155.836 -672.899 397.334 -170.034 148.605 -356.461 GPRESSURE: 488450 16.3821 -179.535 -470.663 179.028 -675.304 296.837 -212.184 221.744 -249.063 PRESSAVG: 488450 -115.552 -292.086 -434.331 -2.95878 17.3367 498.727 -25.1188 237.039 63.2249 GPRESSAVG: 488450 -115.107 -284.69 -419.853 9.24658 13.3838 496.346 -28.1647 242.153 62.3234 ENERGY: 488450 2694.5259 12216.4169 6362.5651 241.5975 -121501.2155 1311.7792 751.3723 0.0000 30551.2821 -67371.6765 297.5038 -67154.4377 -67158.4886 300.2468 -328.4819 -302.6617 457421.2781 -11.6634 -13.1332 TCL: membrane dimensions at step 237500: {16.4194512416 -15.2943215505} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 22504 23266 23800 24538 25804 26533 26593 26977 27235 27397 28144 28159 28291 28861 30702 30867 30945 34717 40486 40810 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10320 10350 10461 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19744 19834 19861 20764 21346 22315 22462 23392 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38497 38677 38746 38833 39643 39694 40264 43858 45031 45094 45439 46924 TCL: Reassign waters to push at step: 237500 PRESSURE: 488500 256.759 -196.605 -337.255 109.093 316.549 -151.369 -214.879 10.8394 -34.6029 GPRESSURE: 488500 233.208 -304.432 -361.711 43.246 249.323 -48.4 38.9127 28.1283 101.035 PRESSAVG: 488500 34.5542 -130.914 -160.802 262.511 -93.4062 255.719 9.11513 240.208 30.92 GPRESSAVG: 488500 39.2777 -145.272 -167.718 253.165 -101.811 258.537 9.40268 244.184 37.3744 TIMING: 488500 CPU: 6678.11, 0.0282746/step Wall: 6678.11, 0.0282746/step, 0.10603 hours remaining, 89076 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 488500 2712.3812 12042.9948 6279.2340 254.7588 -122019.3759 1821.5846 691.0754 0.0000 30854.4032 -67362.9439 300.4556 -67145.8176 -67148.2991 300.3128 179.5685 194.5218 457107.4024 -9.3106 -8.3862 PRESSURE: 488550 175.556 7.50871 -302.793 -335.176 85.4097 -607.268 9.843 -27.1833 -714.027 GPRESSURE: 488550 104.801 -130.466 -269.755 -227.722 107.623 -667.14 -39.3563 -26.1115 -617.172 PRESSAVG: 488550 -35.6319 61.5953 -170.048 83.2875 147.616 -258.001 80.0662 83.9303 -12.0895 GPRESSAVG: 488550 -48.8069 63.4894 -164.105 77.2552 156.181 -256.198 83.7706 79.6754 -10.443 ENERGY: 488550 2776.8209 11878.7994 6283.5654 239.2999 -122333.4131 1888.9218 715.2403 0.0000 31109.0531 -67441.7124 302.9353 -67227.4245 -67221.3487 300.9111 -151.0204 -134.9162 457122.9030 33.2983 32.3105 TCL: membrane dimensions at step 237600: {16.4126925791 -15.3447385927} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15882 15924 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26533 26593 26977 27397 28159 28291 28861 30702 30867 30945 34717 36642 40486 40900 41395 41710 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5554 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10596 10680 10698 10818 10821 15057 15066 15249 15288 15387 15396 15471 15792 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19861 20764 21346 22315 22462 24979 27346 27514 28618 30876 30882 30897 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38677 38746 38833 39643 40264 43858 45031 45094 45250 45439 46924 TCL: Reassign waters to push at step: 237600 PRESSURE: 488600 -233.191 277.262 -145.605 -156.096 381.319 -1006.57 89.1598 -417.872 -314.081 GPRESSURE: 488600 -73.8384 437.236 -70.0268 -161.73 370.52 -1006.99 106.022 -389.021 -372.668 PRESSAVG: 488600 15.1238 412.681 -115.856 -71.3733 -8.64486 -712.156 155.176 -83.0716 -14.2827 GPRESSAVG: 488600 18.8215 421.939 -115.351 -60.1115 -3.12258 -722.278 155.791 -80.5118 -19.882 ENERGY: 488600 2741.0933 11921.6349 6325.3216 252.3547 -121872.1785 1567.3490 724.3337 0.0000 30931.1870 -67408.9042 301.2033 -67192.9992 -67192.7194 300.6465 -55.3177 -25.3289 457743.0970 -2.6013 -1.3944 PRESSURE: 488650 -361.605 -99.7184 -174.226 -94.4368 28.7256 -454.519 -242.662 -340.676 169.884 GPRESSURE: 488650 -207.882 44.4172 -132.381 -363.464 -38.7843 -399.976 -168.502 -323.267 126.216 PRESSAVG: 488650 40.3466 100.749 -69.8994 -103.382 -1.34732 -647.78 9.27739 -301.613 -80.835 GPRESSAVG: 488650 38.6603 106.388 -86.8141 -121.177 -6.39905 -643.355 11.969 -305.728 -78.0584 ENERGY: 488650 2765.3565 12010.2052 6287.9867 271.6092 -122008.3375 1638.1137 733.2239 0.0000 30807.8151 -67494.0273 300.0019 -67275.0289 -67286.5023 300.0939 -54.3318 -40.1501 457566.4190 -13.9452 -15.2657 TCL: membrane dimensions at step 237700: {16.3679775345 -15.3441673769} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10413 10479 10575 11181 14871 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 19126 19132 19300 19342 19711 19981 20485 20539 20644 22084 23266 23800 24538 25804 26533 26977 27235 27397 28159 28861 30702 30867 30945 34717 36642 40486 40810 40900 41395 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4702 4771 4777 4855 4996 5200 5323 5554 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10596 10680 10698 10818 15057 15249 15288 15387 15396 15471 15792 15825 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19861 20764 21346 22315 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38497 38644 38671 38677 38746 38833 39643 39895 40264 43858 45031 45094 45250 46924 TCL: Reassign waters to push at step: 237700 PRESSURE: 488700 96.9151 -335.967 -46.7028 -6.16067 28.9011 -116.615 -563.909 -360.409 900.071 GPRESSURE: 488700 82.8679 -376.943 33.435 41.514 62.6443 -146.885 -592.051 -345.62 934.986 PRESSAVG: 488700 -61.0649 -247.774 19.7644 -50.5338 -23.2743 -118.828 -298.628 -183.683 10.2021 GPRESSAVG: 488700 -47.2974 -253.545 26.3512 -38.8638 -28.3463 -125.465 -299.043 -183.907 2.32755 ENERGY: 488700 2746.6370 12125.5987 6319.3985 264.3922 -121864.1478 1544.1214 733.4844 0.0000 30771.5244 -67358.9913 299.6485 -67139.8523 -67154.4537 300.4838 341.9624 360.1661 457316.8210 -24.7124 -24.4387 PRESSURE: 488750 -45.707 -334.675 137.823 -65.7223 52.6007 487.727 -186.039 -4.61414 -379.445 GPRESSURE: 488750 -78.2803 -280.54 61.075 -125.335 166.76 402.718 -146.915 21.0179 -354.672 PRESSAVG: 488750 -106.515 -266.723 103.209 48.3644 -9.53027 326.331 -399.837 -62.9519 -99.0581 GPRESSAVG: 488750 -107.828 -264.758 106.614 45.0818 -6.07295 327.535 -400.704 -66.8865 -101.806 ENERGY: 488750 2775.7829 12103.2730 6322.1660 238.8725 -121883.5500 1619.7162 710.4449 0.0000 30765.7331 -67347.5615 299.5921 -67136.3966 -67119.0901 299.4714 -124.1837 -88.7305 457296.9213 -71.7010 -71.9026 TCL: membrane dimensions at step 237800: {16.400021126 -15.3547208118} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10275 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26533 26593 26977 27235 28159 28291 28861 30702 30867 30945 32819 34717 36642 40486 40810 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4702 4771 4777 4855 4996 5200 5323 5554 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 10821 14955 15249 15288 15387 15396 15471 15825 15849 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19834 19861 20764 21346 22315 22462 23392 24979 27346 27514 28120 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38677 38746 38833 39643 39895 40264 43858 45094 45217 46924 TCL: Reassign waters to push at step: 237800 PRESSURE: 488800 -178.216 -226.9 153.546 -294.129 -431.991 229.102 508.71 53.8887 -436.296 GPRESSURE: 488800 -109.915 -254.558 100.416 -286.137 -441.212 317.113 418.375 121.701 -484.512 PRESSAVG: 488800 98.9391 -121.426 58.6209 13.8577 72.3985 506.967 109.689 157.524 69.6277 GPRESSAVG: 488800 101.671 -127.792 52.4698 18.6644 67.698 514.967 111.581 157.999 64.8588 ENERGY: 488800 2811.8999 11970.5748 6321.2334 247.1128 -122023.8182 1747.4569 741.6937 0.0000 30798.8110 -67385.0357 299.9142 -67167.2132 -67173.4660 300.7264 -348.8342 -345.2130 457038.5110 80.3217 78.0758 PRESSURE: 488850 -122.231 -46.3014 -217.75 -350.751 464.607 -103.466 -53.0644 384.861 255.201 GPRESSURE: 488850 -75.59 55.1416 -202.644 -378.806 466.864 -116.079 -63.0229 262.178 240.449 PRESSAVG: 488850 -40.115 85.4642 -41.0708 -113.123 -60.1588 -77.7187 316.022 141.273 -59.8411 GPRESSAVG: 488850 -48.6354 87.1438 -46.2994 -117.709 -58.829 -83.7047 301.739 139.934 -53.0436 ENERGY: 488850 2777.8385 12063.3745 6314.1326 246.9859 -122122.3035 1673.1570 725.3895 0.0000 30824.3853 -67497.0402 300.1633 -67281.1424 -67278.5594 300.4056 199.1923 210.5743 456210.5552 -53.3717 -53.5027 TCL: membrane dimensions at step 237900: {16.3902075084 -15.3372230993} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9882 9918 9942 9987 10047 10062 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23800 24538 25804 26593 26977 28291 28861 30867 30945 34717 36642 40486 40810 40900 41395 42904 43003 45787 46624 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4702 4771 4777 4855 4996 5200 5554 5608 5662 9855 9906 9939 10188 10320 10350 10461 10596 10680 10698 10818 10821 14955 15057 15249 15288 15387 15396 15471 15792 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19678 19861 20764 21346 22315 22462 23392 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38677 38833 39643 39895 40264 43858 45031 45094 45217 45439 46924 TCL: Reassign waters to push at step: 237900 PRESSURE: 488900 -169.025 434.397 96.7314 124.072 -407.348 -367.187 -141.486 120.634 -115.78 GPRESSURE: 488900 -273.959 346.797 190.067 184.206 -368.83 -285.877 -150.274 51.1458 60.951 PRESSAVG: 488900 32.834 268.024 169.14 -87.4548 -1.01134 -379.896 84.6943 126.821 40.5034 GPRESSAVG: 488900 27.2973 281.408 177.386 -93.7025 2.82738 -378.068 86.415 133.639 43.628 ENERGY: 488900 2779.4761 11963.0564 6287.8962 251.7847 -122097.8588 1710.4879 737.7251 0.0000 30904.0020 -67463.4305 300.9385 -67253.2106 -67232.4425 300.6610 -230.7178 -193.9463 456919.0929 24.1087 24.5842 PRESSURE: 488950 31.8642 160.734 254.136 34.7622 28.7166 92.3296 -211.295 98.9993 304.618 GPRESSURE: 488950 11.0208 185.323 307.506 83.5991 111.148 69.9377 -243.633 -10.2312 300.4 PRESSAVG: 488950 -8.72345 217.821 263.011 -11.6801 116.943 -212.423 -102.067 25.2914 -8.89229 GPRESSAVG: 488950 -4.02253 214.517 260.51 -16.4894 115.03 -198.532 -87.7915 7.52604 -6.1076 ENERGY: 488950 2735.8816 11974.3341 6285.9985 245.6557 -122221.9279 1679.7412 704.2931 0.0000 30989.3023 -67606.7216 301.7692 -67392.7934 -67389.3521 300.6592 121.7331 140.8561 456620.0538 33.1092 34.9667 TCL: membrane dimensions at step 238000: {16.4033694088 -15.2930387848} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9882 9918 9942 9987 10047 10062 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26593 26977 28144 28159 28291 28861 30702 30945 34717 36642 40486 40810 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5200 5323 5554 5608 5662 9855 9906 9939 9945 10188 10320 10350 10461 10596 10680 10698 10818 10821 14955 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19861 20764 21346 22315 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38677 38833 39643 40264 43858 45031 45094 45217 45439 46924 TCL: Reassign waters to push at step: 238000 PRESSURE: 489000 -54.0978 -72.8877 -15.4744 240.673 -76.0136 -565.488 -348.352 -748.384 538.013 GPRESSURE: 489000 -37.5913 -35.1904 68.5066 215.241 -15.5078 -516.577 -375.42 -633.283 565.843 PRESSAVG: 489000 46.9307 15.6871 330.693 103.759 33.0181 100.909 -66.9843 -62.651 28.2325 GPRESSAVG: 489000 46.1967 2.06994 337.595 122.764 36.0431 79.3977 -70.2534 -43.3812 29.9393 TIMING: 489000 CPU: 6692.26, 0.0282884/step Wall: 6692.26, 0.0282884/step, 0.102152 hours remaining, 89164 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 489000 2724.0967 12069.8957 6370.3434 258.7951 -122401.0521 1928.6199 738.3745 0.0000 30805.1967 -67505.7301 299.9764 -67290.7662 -67293.0130 300.7067 135.9671 170.9145 455915.7610 36.0604 37.3930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 489000 WRITING COORDINATES TO DCD FILE AT STEP 489000 WRITING COORDINATES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 489050 441.421 -250.124 -102.667 337.701 226.687 281.385 180.692 205.223 -38.9509 GPRESSURE: 489050 509.605 -331.506 -48.0176 266.076 231.689 364.207 172.424 115.393 -14.7308 PRESSAVG: 489050 -40.4574 -273.574 88.1448 179.827 33.7001 -21.2816 51.626 -171.808 128.712 GPRESSAVG: 489050 -37.4179 -259.637 83.9871 160.891 37.718 -11.1973 63.4166 -183.416 124.543 ENERGY: 489050 2739.2188 12057.0424 6362.8727 253.4326 -122331.9824 1725.5606 747.2837 0.0000 31027.8355 -67418.7362 302.1444 -67203.8507 -67202.4825 300.1466 209.7191 242.1878 455360.3373 40.6515 41.6144 TCL: membrane dimensions at step 238100: {16.46952515 -15.339058335} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 18979 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 20818 21124 22084 23266 23800 24538 25804 26533 26593 26977 27397 27916 27940 28144 28159 28291 28861 30702 30867 30945 34717 36642 40486 40810 40900 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 10821 14955 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19861 20764 21346 22315 22462 24229 24979 27346 27514 28618 30876 30882 30885 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38677 38761 38833 39643 40264 43858 45094 45439 46924 TCL: Reassign waters to push at step: 238100 PRESSURE: 489100 -142.842 -237.153 346.466 140.119 88.8279 107.766 638.965 330.142 -766.258 GPRESSURE: 489100 -148.52 -174.778 334.625 287.404 149.352 116.279 666.353 137.554 -728.441 PRESSAVG: 489100 -7.46141 -285.547 -36.6542 232.772 112.46 -88.8581 359.92 -20.1457 50.9341 GPRESSAVG: 489100 0.543747 -299.269 -35.5875 239.46 108.369 -97.2996 350.355 -16.2263 46.5288 ENERGY: 489100 2813.1151 11948.3876 6325.7954 234.4060 -121870.1750 1642.2402 730.6152 0.0000 30808.0633 -67367.5523 300.0043 -67148.5327 -67161.8447 300.8687 -273.4240 -242.5361 456427.4418 51.9775 51.8139 PRESSURE: 489150 385.036 -131.929 1.64747 -240.708 348.144 105.433 -7.20349 247.862 -96.1889 GPRESSURE: 489150 375.269 -59.144 -56.5751 -184.145 359.73 124.176 -26.6046 333.363 -41.1658 PRESSAVG: 489150 36.4949 -99.5695 250.483 5.32498 34.5017 16.7446 376.253 175.452 -14.1925 GPRESSAVG: 489150 25.9608 -101.746 250.469 6.72685 30.0318 16.9614 377.821 173.569 0.322664 ENERGY: 489150 2807.1063 11956.9215 6353.1200 241.4610 -122035.4722 1677.2033 718.1572 0.0000 30966.6149 -67314.8881 301.5483 -67100.5099 -67095.9045 301.0015 212.3304 231.2777 455570.6088 18.9347 18.7718 TCL: membrane dimensions at step 238200: {16.5019793088 -15.3420839108} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5713 5740 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26593 26977 27235 27940 28144 28159 28291 28861 30702 30945 32819 34717 36642 40486 40810 40900 42904 43003 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10596 10680 10698 10818 14994 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19861 20764 21346 22315 22462 23392 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38677 38761 38833 39643 39895 40264 43858 45031 45094 46924 TCL: Reassign waters to push at step: 238200 PRESSURE: 489200 -377.983 59.1419 364.279 -181.693 -110.916 256.751 34.4403 218.499 -414.888 GPRESSURE: 489200 -299.043 145.443 336.386 -298.482 -41.708 310.973 -57.3813 225.173 -494.629 PRESSAVG: 489200 -69.6884 -117.531 249.449 -326.256 -27.6708 263.481 47.8124 262.677 45.8619 GPRESSAVG: 489200 -57.311 -110.756 257.982 -322.431 -29.3073 271.522 40.7253 254.174 31.7636 ENERGY: 489200 2733.4547 11999.3228 6317.0198 264.3774 -122167.3948 1772.7802 722.1512 0.0000 31011.7791 -67346.5097 301.9881 -67125.8051 -67139.2135 300.6850 -301.2623 -278.4602 457045.9543 -17.1658 -18.2849 PRESSURE: 489250 158.191 -27.8615 -176.996 -95.0334 84.3984 -200.808 -35.4922 -90.4311 676.258 GPRESSURE: 489250 203.56 148.778 -92.8448 -178.884 84.1344 -164.441 -5.2319 -100.799 699.482 PRESSAVG: 489250 2.32921 70.4714 -95.465 -122.96 -54.646 -88.115 -180.435 -80.3133 76.5289 GPRESSAVG: 489250 0.33694 83.3635 -102.724 -131.249 -56.6931 -94.4943 -176.681 -71.0922 79.3563 ENERGY: 489250 2807.8224 12146.1275 6347.5217 232.6235 -121979.7621 1581.8594 718.1972 0.0000 31061.9194 -67083.6910 302.4763 -66868.1693 -66863.8781 301.6085 306.2825 329.0588 456396.6747 8.0707 7.6667 TCL: membrane dimensions at step 238300: {16.5249946365 -15.2963745525} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9918 9942 9987 10047 10062 10413 10479 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26593 26977 27235 27397 27940 28144 28291 28861 30702 30945 32819 34717 36642 40810 40900 42904 43003 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19861 20764 21346 22315 22462 22870 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38233 38497 38644 38677 38761 38833 39643 40264 43858 45094 46924 TCL: Reassign waters to push at step: 238300 PRESSURE: 489300 335.145 30.8025 -430.951 -208.336 170.007 -266.671 -102.453 -221.337 -90.7434 GPRESSURE: 489300 289.701 -10.3338 -591.157 -225.775 216.786 -207.182 45.5096 -248.402 -66.0731 PRESSAVG: 489300 -44.1878 101.911 -343.813 -44.021 44.6804 -196.465 -67.1856 -84.3748 15.826 GPRESSAVG: 489300 -50.2787 99.3923 -339.357 -37.2381 55.4317 -191.987 -60.9492 -97.7072 9.92534 ENERGY: 489300 2754.8289 11910.3475 6336.7356 253.4672 -122155.7037 1709.3139 736.4642 0.0000 31300.5919 -67153.9544 304.8005 -66942.6635 -66922.4692 302.1863 138.1361 146.8046 455953.7999 5.4395 5.0261 PRESSURE: 489350 97.2942 242.704 -496.72 -24.3981 138.541 34.9723 36.9976 -193.811 443.538 GPRESSURE: 489350 245.137 15.7084 -533.465 0.254977 46.1521 -68.5015 187.911 -80.332 466.212 PRESSAVG: 489350 -52.8836 189.152 -173.133 -55.1277 -4.64212 -121.421 284.696 -159.222 -166.769 GPRESSAVG: 489350 -48.1939 172.718 -170.717 -49.6022 -13.6289 -131.853 278.048 -154.522 -158.897 ENERGY: 489350 2751.5355 12130.5634 6402.0307 263.4749 -122083.9732 1644.0281 726.0359 0.0000 30967.4198 -67198.8850 301.5561 -66985.4451 -66972.2388 301.8067 226.4578 252.5004 455270.6004 -74.7648 -73.5733 TCL: membrane dimensions at step 238400: {16.507287498 -15.2754320356} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26533 26593 26977 27235 27397 27916 27940 28291 28861 30702 30867 30945 32819 34717 36642 40486 40810 40900 41395 42904 43003 45787 46624 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4996 5200 5608 5662 9855 9906 10188 10350 10434 10461 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15792 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19861 20764 21346 22315 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38497 38644 38677 38761 38833 39643 39694 39895 40264 43858 45094 45217 45439 46924 TCL: Reassign waters to push at step: 238400 PRESSURE: 489400 385.417 252.645 64.4976 82.9027 41.9643 48.2107 203.858 94.6769 494.869 GPRESSURE: 489400 354.475 265.009 37.96 209.307 89.9669 -1.23924 370.402 150.482 570.586 PRESSAVG: 489400 29.98 283.697 -129.51 92.9864 41.4752 39.3104 259.401 -90.9967 24.7041 GPRESSAVG: 489400 29.5172 287.261 -130.955 97.9831 51.6096 37.307 255.467 -81.712 21.5234 ENERGY: 489400 2760.0643 11985.6795 6356.6890 253.2640 -122247.9674 1822.8021 711.0278 0.0000 31142.7944 -67215.6463 303.2639 -66997.9698 -67003.4838 301.7034 307.4170 338.3427 454767.2673 32.0531 34.2167 PRESSURE: 489450 -30.3424 246.774 576.726 291.495 -426.479 -363.729 154.176 -461.138 314.903 GPRESSURE: 489450 -21.6075 158.51 582.212 340.466 -364.297 -388.905 199.748 -323.023 332.083 PRESSAVG: 489450 10.8608 220.64 354.139 167.443 -47.9078 -4.64243 155.753 3.56012 28.4755 GPRESSAVG: 489450 5.93435 224.115 343.513 167.678 -45.2516 3.43126 161.206 -2.80726 26.4119 ENERGY: 489450 2819.6485 12058.5002 6372.1896 240.1398 -122158.9706 1698.3326 751.3210 0.0000 30935.8761 -67282.9627 301.2489 -67064.9553 -67070.3597 302.7265 -47.3060 -17.9403 454833.0217 -2.8572 -4.3018 TCL: membrane dimensions at step 238500: {16.4906424359 -15.2450882012} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9882 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20539 20644 21124 22084 23266 23800 24538 25804 26533 26593 26977 27397 27940 28144 28291 28861 30702 30945 34717 36642 40486 40810 40900 41395 42904 43003 45787 46624 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 9945 10188 10350 10434 10461 10596 10680 10698 10818 15249 15288 15387 15396 15471 15792 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19861 20764 21346 22315 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38497 38644 38677 38833 39643 39694 39895 40264 43858 45031 45217 45439 46924 TCL: Reassign waters to push at step: 238500 PRESSURE: 489500 31.8278 -25.8138 372.205 126.563 2.21524 -183.139 -219.526 -374.643 347.163 GPRESSURE: 489500 83.981 -122.469 372.772 83.5322 107.797 -248.653 -169.925 -311.664 270.207 PRESSAVG: 489500 -24.7441 -127.82 431.602 -15.2011 -19.186 -246.608 -47.837 -413.504 93.8293 GPRESSAVG: 489500 -22.6516 -124.615 437.703 -21.9982 -19.7596 -255.171 -51.4317 -411.863 91.0556 TIMING: 489500 CPU: 6706.42, 0.028331/step Wall: 6706.42, 0.028331/step, 0.0983717 hours remaining, 89034 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 489500 2779.3798 12109.4166 6336.5750 251.1447 -122103.8448 1613.7830 743.3536 0.0000 31035.8181 -67234.3739 302.2222 -67017.5627 -67018.6358 302.0610 127.0687 153.9952 455046.2930 16.6331 16.2148 PRESSURE: 489550 -22.3249 -395.699 171.99 -353.436 159.417 -108.392 -69.5784 -232.946 140.103 GPRESSURE: 489550 -16.018 -351.072 195.583 -374.119 194.701 -145.525 -91.7747 -184.349 135.869 PRESSAVG: 489550 74.1856 -282.637 262.31 -173.959 15.2385 -65.2224 -171.494 -220.386 39.7914 GPRESSAVG: 489550 72.5874 -285.421 260.872 -168.813 14.862 -68.0224 -176.493 -217.438 43.5387 ENERGY: 489550 2820.2635 12058.5646 6315.7733 257.5176 -122022.8256 1768.8003 699.4677 0.0000 30958.2464 -67144.1922 301.4668 -66926.8398 -66929.1326 302.1129 92.3985 104.8508 455520.9376 43.0719 43.6627 TCL: membrane dimensions at step 238600: {16.5278217881 -15.2115842445} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9882 9942 9987 10047 10062 10413 10479 10575 10719 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 20539 20644 20818 21124 21769 22084 23266 23800 24538 25804 26533 26593 26977 27235 27397 27916 27940 28144 28291 28861 30702 30945 32819 34717 36642 40486 40810 40900 41395 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4702 4771 4777 4855 5200 5323 5608 5662 9855 9906 9939 10188 10350 10434 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36841 36850 37447 37558 38086 38497 38644 38677 38833 39643 39694 40264 43858 45217 45439 46924 TCL: Reassign waters to push at step: 238600 PRESSURE: 489600 -155.931 -78.105 -498.338 -447.524 -204.907 -141.282 -171.68 47.9483 -11.2207 GPRESSURE: 489600 -123.841 -140.757 -483.104 -461.189 -198.506 -69.4625 -234.11 -40.2154 69.0092 PRESSAVG: 489600 69.8392 -207.358 -185.533 -367.996 -20.5066 -114.872 -148.866 -63.392 -62.8625 GPRESSAVG: 489600 66.0443 -207.743 -184.411 -367.978 -17.1153 -106.853 -150.731 -57.5523 -65.2247 ENERGY: 489600 2844.0377 11968.1232 6329.2317 258.4219 -121859.5015 1611.7420 699.1581 0.0000 30949.3693 -67199.4175 301.3803 -66980.8559 -66984.5439 301.8852 -124.0195 -84.4458 456102.1034 -4.5100 -5.4319 PRESSURE: 489650 218.275 429.019 -745.885 207.562 839.907 -100.109 -95.9054 86.0705 760.89 GPRESSURE: 489650 209.87 271.434 -712.338 113.993 871.101 -105.847 1.58897 -30.8698 772.868 PRESSAVG: 489650 -99.0465 81.6506 -472.69 -288.772 -19.379 -327.642 46.5468 -79.0646 4.89844 GPRESSAVG: 489650 -90.532 80.9149 -475.946 -293.993 -29.4392 -326.168 46.6605 -76.8879 4.97082 ENERGY: 489650 2801.0161 12046.5288 6326.8291 242.7380 -122020.2014 1721.6291 734.0008 0.0000 31037.8498 -67109.6097 302.2419 -66895.2917 -66885.0223 301.3497 606.3576 617.9465 455925.4785 -37.8424 -38.3334 TCL: membrane dimensions at step 238700: {16.5105780664 -15.2328699603} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9882 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15882 15924 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20539 21124 21769 23266 23800 24538 25804 26533 26593 26977 27235 27916 27940 28144 28291 28861 30702 30945 34717 36642 40486 40810 40900 41395 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4771 4777 4855 5200 5323 5608 5662 9855 9906 9939 9945 10188 10350 10461 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19834 19861 20764 21346 22315 22462 24229 24979 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37432 37447 37558 38086 38497 38644 38677 38833 39643 39694 39895 40264 43858 45031 45217 45439 TCL: Reassign waters to push at step: 238700 PRESSURE: 489700 -241.768 -163.899 -191.151 -170.83 -240.776 47.2352 115.281 -119.267 -61.9746 GPRESSURE: 489700 -227.304 -26.9723 -205.201 -5.64516 -253.716 -34.8826 230.794 -223.357 -79.436 PRESSAVG: 489700 -102.457 37.394 -304.06 -66.8411 -61.6939 -151.989 200.545 -120.174 14.74 GPRESSAVG: 489700 -110.403 46.336 -289.018 -71.9669 -58.7821 -158.881 199.524 -139.449 11.9121 ENERGY: 489700 2838.9613 12102.2089 6259.4372 238.3956 -122065.6034 1600.9484 730.5022 0.0000 31060.7189 -67234.4310 302.4646 -67017.3599 -67017.7331 301.7573 -181.5062 -186.8185 456061.0996 -49.8035 -52.4244 PRESSURE: 489750 724.271 218.875 234.801 319.084 207.064 62.0281 178.558 -347.101 186.084 GPRESSURE: 489750 770.151 94.1091 217.811 477.949 173.185 105.486 183.981 -306.196 210.175 PRESSAVG: 489750 57.173 33.0123 20.1337 118.172 -53.7058 151.664 137.364 -139.34 57.1205 GPRESSAVG: 489750 60.8952 39.4617 13.1752 121.799 -55.5763 156.019 137.104 -133.995 50.3705 ENERGY: 489750 2800.1574 12078.5981 6358.6915 233.9669 -122000.7812 1760.9344 738.2014 0.0000 30830.3424 -67199.8890 300.2213 -66983.5883 -66982.6166 302.0721 372.4730 384.5038 455296.1387 20.1959 18.5631 TCL: membrane dimensions at step 238800: {16.5256817363 -15.2034080101} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 6082 9852 9858 9882 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20485 20539 21124 21769 22084 23266 23800 24538 25804 26533 26593 26977 27235 27916 27940 28144 28291 28861 30702 30945 34717 36642 40486 40810 40900 41395 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 38086 38497 38644 38677 38833 39643 39694 39895 40264 43858 45031 45217 45439 46924 TCL: Reassign waters to push at step: 238800 PRESSURE: 489800 -401.843 -59.9427 -64.0055 50.4205 -13.2017 388.271 -256.18 62.0059 88.9144 GPRESSURE: 489800 -357.858 -142.604 -75.3799 -116.622 89.508 430.174 -145.818 139.634 81.086 PRESSAVG: 489800 -65.2256 106.788 168.999 182.093 -51.6636 421.047 56.5223 -33.442 -36.0668 GPRESSAVG: 489800 -68.9185 83.6082 159.241 180.552 -43.4762 420.026 49.8661 -27.5345 -42.8903 ENERGY: 489800 2804.4358 11895.0999 6333.5432 263.7479 -121914.8980 1689.6968 691.4728 0.0000 30787.1082 -67449.7935 299.8003 -67235.3308 -67229.6352 301.8257 -108.7101 -62.4214 455588.8143 -50.9854 -51.7617 PRESSURE: 489850 301.792 -184.747 -33.5033 112.539 -456.51 12.1936 -137.788 258.534 -64.0098 GPRESSURE: 489850 385.357 -202.201 104.942 179.512 -470.047 48.1954 -77.405 299.14 -20.6647 PRESSAVG: 489850 84.6878 -250.516 207.978 -16.5862 -19.0946 -7.95356 63.9842 -5.41297 -7.29618 GPRESSAVG: 489850 82.1329 -237.153 206.888 -16.5023 -23.0672 -4.55512 77.0668 -15.3047 2.89792 ENERGY: 489850 2728.5815 11904.0419 6317.0448 255.3944 -121637.3058 1339.8401 730.2012 0.0000 30854.0207 -67508.1812 300.4518 -67294.9249 -67288.8745 300.2142 -72.9093 -35.1184 455417.5428 19.4323 20.6545 TCL: membrane dimensions at step 238900: {16.5156042273 -15.2465301212} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9882 9942 9987 10047 10062 10275 10413 10479 10575 11181 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20539 21124 21769 22084 23266 23800 24538 25804 26593 26977 27235 27916 27940 28144 28291 28861 30702 30867 30945 32819 34717 36642 40486 40810 40900 41395 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10590 10596 10680 10698 10818 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19234 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24979 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38677 38833 39643 39694 40264 43858 45031 45217 45439 46924 TCL: Reassign waters to push at step: 238900 PRESSURE: 489900 11.4346 235.417 -274.547 303.866 434.315 84.9601 -25.5431 499.918 -170.527 GPRESSURE: 489900 6.0606 113.983 -358.64 336.791 351.515 116.462 -114.264 579.452 -115.522 PRESSAVG: 489900 46.806 -108.639 -156.568 133.627 133.792 -16.0255 -50.5589 360.016 27.9486 GPRESSAVG: 489900 52.0688 -103.35 -153.528 129.051 127.857 -19.7571 -60.4302 366.899 28.3234 ENERGY: 489900 2757.8403 12049.9550 6270.4764 254.7908 -121891.4916 1448.9546 714.7013 0.0000 30861.4086 -67533.3646 300.5238 -67319.5268 -67319.7505 300.1875 91.7409 80.6843 455049.8749 69.5155 69.4165 PRESSURE: 489950 -66.8558 567.353 12.6113 348.348 375.824 68.3961 61.0667 207.646 -419.527 GPRESSURE: 489950 -66.195 401.91 -39.6643 213.555 383.479 58.3582 85.0941 187.41 -363.283 PRESSAVG: 489950 57.8871 216.093 -220.998 118.588 -8.74574 -171.571 -25.1193 111.752 62.4542 GPRESSAVG: 489950 55.8662 210.504 -229.98 122.524 -9.25228 -175.147 -13.3782 112.209 62.3046 ENERGY: 489950 2779.2486 11963.1332 6301.1759 255.9229 -121931.5877 1582.1241 724.1331 0.0000 30852.4145 -67473.4354 300.4362 -67258.2275 -67263.3175 300.1947 -36.8530 -15.3328 455394.0079 37.1985 36.3062 TCL: membrane dimensions at step 239000: {16.5005692584 -15.2236533891} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 6082 9852 9858 9882 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20539 20818 21124 21769 22084 23266 23800 24538 25804 26533 26593 26977 27940 28144 28291 28861 30702 30945 32819 34717 36642 40486 40810 40900 41395 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10590 10596 10680 10698 10818 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19234 19333 19357 19411 19450 19609 19678 19693 19861 20764 21346 22315 22462 24979 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 38833 39643 39694 39895 40264 43858 45217 45250 45439 TCL: Reassign waters to push at step: 239000 PRESSURE: 490000 -153.771 159.737 394.734 182.179 40.8582 -264.449 207.579 -366.647 -407.824 GPRESSURE: 490000 -80.4031 64.4645 337.292 244.363 62.2921 -232.291 301.174 -365.241 -435.924 PRESSAVG: 490000 33.2368 93.9856 93.2767 -13.054 -36.578 -103.962 33.3894 -54.7823 -61.7673 GPRESSAVG: 490000 29.3841 88.7412 100.309 -4.39062 -37.5587 -94.2867 24.1787 -57.1752 -65.2406 TIMING: 490000 CPU: 6720.5, 0.0281523/step Wall: 6720.5, 0.0281523/step, 0.093841 hours remaining, 89158 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490000 2779.4764 11898.7907 6330.5297 244.7203 -122007.4650 1513.3880 728.2236 0.0000 31050.4050 -67461.9313 302.3642 -67248.8905 -67245.9352 300.5276 -173.5790 -151.3451 455328.9020 -21.7028 -24.4717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING COORDINATES TO DCD FILE AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 490050 167.213 -299.956 437.91 -216.957 361.484 13.0354 -13.3735 -260.379 -260.39 GPRESSURE: 490050 282.988 -206.275 372.57 -243.663 235.983 18.7681 107.72 -342.777 -223.904 PRESSAVG: 490050 -114.965 -94.8252 249.817 1.37402 19.6378 -95.0752 -40.7691 -261.697 -52.6272 GPRESSAVG: 490050 -116.53 -87.0461 251.348 -7.76132 17.1187 -99.2109 -36.3045 -265.952 -51.5395 ENERGY: 490050 2757.8330 12039.1677 6293.8253 256.9213 -121908.5111 1531.2201 712.5736 0.0000 30803.1783 -67513.7918 299.9567 -67296.0674 -67305.5259 300.7071 89.4360 98.3556 455780.9898 -49.3182 -50.3171 TCL: membrane dimensions at step 239100: {16.5097949035 -15.2552635747} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 6082 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15462 15633 15804 15882 15924 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20818 21124 21769 22084 23266 23800 24538 25804 26533 26593 26977 27235 27940 28144 28291 28861 30702 30945 32819 34717 36642 40486 40810 41395 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10590 10596 10680 10698 10818 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19234 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 38833 39643 39895 43858 45094 45217 45439 46924 TCL: Reassign waters to push at step: 239100 PRESSURE: 490100 111.939 -128.961 480.261 -301.969 -168.792 134.185 60.7702 -176.474 51.4778 GPRESSURE: 490100 139.218 -123.398 481.371 -330.803 -19.741 170.942 234.369 -223.372 -59.0593 PRESSAVG: 490100 30.7183 -61.3778 255.653 -60.4687 43.4816 4.0038 -201.708 -319.95 -50.8056 GPRESSAVG: 490100 30.5975 -63.4355 260.854 -59.0771 45.8361 -3.84313 -198.908 -323.964 -41.8864 ENERGY: 490100 2731.3258 11947.3955 6292.5565 233.1382 -121828.4014 1384.0246 732.3055 0.0000 30870.1093 -67637.5460 300.6085 -67424.9880 -67415.1443 300.1920 -1.7915 20.1392 456155.8298 7.7981 11.5157 PRESSURE: 490150 -213.547 400.97 -159.53 -76.4124 181.583 240.843 -3.90436 -63.0895 109.873 GPRESSURE: 490150 -52.4674 421.699 -30.0289 -35.1624 191.956 179.772 123.734 -209.27 3.32865 PRESSAVG: 490150 -41.0773 203.273 123.563 -127.524 -34.347 280.434 -24.1705 -39.0578 -3.47549 GPRESSAVG: 490150 -41.3649 190.466 119.736 -119.036 -26.634 268.859 -18.8191 -38.2935 -13.7247 ENERGY: 490150 2758.7813 12011.1329 6322.2063 231.6495 -122042.9431 1565.2200 740.9742 0.0000 30852.6909 -67560.2880 300.4389 -67345.7883 -67345.7191 299.4222 25.9694 47.6058 455720.6470 -26.2999 -27.2412 TCL: membrane dimensions at step 239200: {16.465363504 -15.1868569036} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 9852 9858 9942 9987 10047 10062 10275 10413 10479 10719 11181 14871 14982 15162 15264 15345 15462 15633 15804 15882 15924 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20818 21124 23266 23800 24538 25804 26533 26593 26977 27235 27940 28144 28291 28861 30702 30945 32819 34717 36642 40486 40810 40900 41395 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10590 10596 10680 10698 10818 14955 15066 15093 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19234 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37432 37447 37558 38086 38497 38644 38677 38746 38833 39643 39985 43858 45094 45217 45244 45439 46924 TCL: Reassign waters to push at step: 239200 PRESSURE: 490200 82.0766 112.786 -74.2042 -159.195 -111.947 401.548 88.3505 359.78 149.161 GPRESSURE: 490200 11.2149 228.68 -22.135 -120.983 -57.6721 298.456 44.1198 340.062 241.244 PRESSAVG: 490200 -34.5091 360.215 71.4166 -72.8051 -10.0727 338.659 342.741 126.857 -20.3047 GPRESSAVG: 490200 -47.0711 365.209 75.0165 -79.711 -5.3998 354.862 334.434 120.237 -15.0106 ENERGY: 490200 2769.0653 12044.2247 6301.8804 258.7417 -122202.1170 1727.8957 728.4870 0.0000 30631.3520 -67740.4701 298.2835 -67523.8365 -67531.7910 299.7221 39.7634 64.9289 456177.9684 -21.6288 -22.4938 PRESSURE: 490250 -427.137 45.267 -112.44 85.5359 -461.635 331.287 59.1314 172.362 -356.262 GPRESSURE: 490250 -393.446 3.03632 47.942 128.373 -295.099 358.774 -13.4445 31.7217 -481.08 PRESSAVG: 490250 40.9177 205.622 -101.467 78.5288 -20.9292 276.369 57.0668 254.914 -53.836 GPRESSAVG: 490250 41.8136 207.737 -94.7204 88.1377 -22.2259 270.291 54.0012 258.41 -56.4572 ENERGY: 490250 2756.1427 11796.4371 6285.7708 256.0432 -121953.5562 1456.1308 711.1206 0.0000 31025.9688 -67665.9421 302.1262 -67451.4748 -67452.8773 299.7017 -415.0112 -389.8747 457121.5483 -11.2825 -12.2898 TCL: membrane dimensions at step 239300: {16.446136555 -15.2438316574} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 6082 9852 9858 9942 9987 10047 10062 10275 10413 10479 10719 14871 14982 15162 15264 15345 15462 15633 15804 15882 15924 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 21124 23266 23800 24538 25804 26533 26593 26977 27235 27940 28144 28291 28861 30702 30945 34717 36600 36642 40486 40810 41395 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4702 4771 4777 4855 4996 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10590 10596 10680 10698 10818 10821 14955 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19234 19333 19357 19411 19450 19678 19693 19861 19939 20764 21346 22315 22462 24979 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38497 38644 38677 38761 38833 39643 39694 39895 39985 43858 45094 45217 45244 45439 46924 TCL: Reassign waters to push at step: 239300 PRESSURE: 490300 -370.455 -241.029 -358.974 -360.355 -350.924 580.503 -234.35 9.47145 360.027 GPRESSURE: 490300 -214.984 -96.586 -442.195 -422.711 -363.37 489.4 -244.25 85.5577 343.18 PRESSAVG: 490300 91.4115 -136.395 -353.653 -132.64 43.842 279.95 -195.48 -93.7066 20.2361 GPRESSAVG: 490300 99.6426 -136.927 -363.651 -138.484 34.9922 282.039 -188.982 -94.7225 17.4722 ENERGY: 490300 2721.1625 12017.7921 6279.4322 251.5938 -121671.4478 1357.5042 719.5785 0.0000 30744.6711 -67579.7137 299.3870 -67368.1986 -67359.9500 299.1673 -120.4510 -78.3911 457211.1035 51.8298 50.7023 PRESSURE: 490350 -9.58034 -160.201 -355.96 -190.195 38.5121 612.111 11.8473 67.5905 -420.805 GPRESSURE: 490350 -77.264 -264.929 -351.037 -237.361 46.8312 491.53 -89.4117 86.8708 -311.805 PRESSAVG: 490350 58.2828 -71.302 -369.719 -163.427 77.9703 570.213 -101.277 -62.9076 -8.26471 GPRESSAVG: 490350 63.7581 -78.5368 -370.63 -160.872 73.1216 558.964 -105.173 -63.5202 -3.97006 ENERGY: 490350 2747.1923 11972.5231 6283.9917 248.2208 -121912.9635 1551.7087 732.0498 0.0000 30753.8191 -67623.4580 299.4761 -67414.9544 -67392.9722 298.5186 -130.6244 -114.0793 456863.2115 42.6628 44.3032 TCL: membrane dimensions at step 239400: {16.4442307751 -15.2289758986} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 6082 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 20818 21124 23266 23452 23800 24538 25804 26533 26593 26977 27235 27940 28144 28291 28861 30702 30945 32819 34717 36600 36642 40486 40810 41395 42904 43003 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4771 4777 4855 4996 5200 5608 5662 9855 9939 10188 10350 10461 10590 10596 10680 10698 10818 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19834 19861 19939 20764 21346 22315 22462 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38497 38644 38671 38677 38761 38833 39643 39694 39895 43858 45094 45217 45244 45439 46924 TCL: Reassign waters to push at step: 239400 PRESSURE: 490400 112.677 29.9618 -154.89 -96.7964 -662.659 224.418 -87.801 -8.9264 858.235 GPRESSURE: 490400 99.8828 75.6395 -157.113 108.382 -517.164 210.115 -157.997 -64.4422 803.288 PRESSAVG: 490400 78.6432 -72.4128 -185.122 -62.5571 16.2663 310.805 33.5379 -77.4447 26.8925 GPRESSAVG: 490400 66.4757 -67.0085 -190.431 -63.326 18.7297 310.498 34.0442 -77.4098 29.1005 ENERGY: 490400 2709.9643 12014.9665 6274.6132 246.3410 -122373.5426 1816.3238 743.7904 0.0000 30809.4030 -67758.1405 300.0174 -67539.9468 -67549.6713 299.5913 102.7509 128.6689 456949.3062 40.6006 38.1020 PRESSURE: 490450 -210.466 280.327 -38.2727 -23.9472 161.993 -249.932 -385.207 25.382 10.0084 GPRESSURE: 490450 8.97866 182.097 -5.99502 82.7234 127.322 -280.437 -425.421 79.6439 -104.548 PRESSAVG: 490450 -113.025 21.4986 -48.5398 -273.432 -70.9151 54.8382 -135.35 36.5913 -3.22583 GPRESSAVG: 490450 -105.313 28.1906 -46.2352 -278.952 -69.4999 42.6636 -141.824 42.1567 -7.19046 ENERGY: 490450 2764.4064 12001.8244 6318.6896 242.0001 -122129.6725 1612.8480 719.3641 0.0000 30709.2505 -67761.2895 299.0421 -67544.6898 -67546.9180 299.2789 -12.8216 10.5841 457043.5793 -62.3886 -60.6677 TCL: membrane dimensions at step 239500: {16.4444835501 -15.2687420202} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 6082 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16029 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20485 20818 21124 23266 23452 23800 24538 25804 26533 26593 27235 27940 28144 28291 28861 30702 30945 32819 34717 36642 40486 40810 40900 40939 41395 41710 43003 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4702 4771 4777 4855 4996 5200 5608 5662 9855 9939 10188 10350 10461 10590 10596 10680 10698 10818 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19234 19333 19357 19411 19450 19678 19693 19834 19861 19939 20764 21346 22315 22462 23392 24979 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 38086 38497 38644 38677 38746 38761 38833 39643 39694 39895 43858 45031 45094 45217 45439 46924 TCL: Reassign waters to push at step: 239500 PRESSURE: 490500 -141.326 -73.8992 364.954 151.889 -377.647 -288.082 -180.473 170.845 119.63 GPRESSURE: 490500 -167.676 -85.5423 324.339 182.355 -282.089 -310.799 -169.226 190.259 147.382 PRESSAVG: 490500 -26.1271 176.163 309.199 125.801 -49.8009 -289.369 -213.062 140.411 1.27225 GPRESSAVG: 490500 -23.4405 166.8 305.714 138.02 -52.9887 -289.286 -217.893 154.428 7.77666 TIMING: 490500 CPU: 6735.01, 0.0290161/step Wall: 6735.01, 0.0290161/step, 0.0926902 hours remaining, 88993 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490500 2805.0013 12041.4455 6280.3277 224.2863 -122304.1757 1709.8697 728.0786 0.0000 30758.2965 -67756.8701 299.5197 -67540.0810 -67542.6288 299.1098 -133.1145 -100.7946 457241.8870 -24.8853 -22.8842 PRESSURE: 490550 -156.337 100.564 355.36 356.964 690.327 48.6357 138.38 65.7553 56.6207 GPRESSURE: 490550 -143.442 -17.5909 368.035 381.372 750.143 67.1407 124.785 34.8765 -1.82419 PRESSAVG: 490550 19.5038 -62.8034 406.699 213.092 82.8664 -159.462 -3.69152 76.3119 -56.7597 GPRESSAVG: 490550 16.971 -58.5596 412.804 200.915 85.9485 -159.72 -6.87295 56.6852 -59.1715 ENERGY: 490550 2773.2222 12043.1977 6321.2185 253.5270 -122362.7575 1777.6085 718.2341 0.0000 30819.5051 -67656.2442 300.1157 -67441.2839 -67440.2201 300.3493 196.8705 201.6256 457161.4435 15.2035 14.5827 TCL: membrane dimensions at step 239600: {16.4172455419 -15.256925527} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 9852 9858 9882 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20485 21124 23266 23800 24538 25804 26533 26593 26977 27235 27940 28144 28159 28291 28861 30702 30945 32819 34717 36600 36642 40486 40810 40900 40939 41395 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5158 5200 5608 5662 9855 9906 9939 9945 10188 10350 10461 10590 10596 10680 10698 10818 14955 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19834 19861 19939 20764 21346 22315 22462 23392 24979 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 38746 38761 38833 39643 39694 39895 39985 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 239600 PRESSURE: 490600 -429.163 128.121 49.5336 255.735 -324.876 -16.0145 257.54 -179.745 -212.516 GPRESSURE: 490600 -337.597 126.672 -31.0267 245.765 -315.302 147.381 314.157 -363.106 -238.109 PRESSAVG: 490600 -35.6222 -66.5732 -80.1535 129.804 -73.5919 41.3332 -37.5524 -44.6061 64.2166 GPRESSAVG: 490600 -31.2099 -60.2148 -86.8386 127.164 -79.7558 43.042 -28.5196 -49.3177 72.2545 ENERGY: 490600 2742.9421 11944.3087 6279.7098 258.7443 -122326.2278 1743.4685 728.0698 0.0000 30901.3387 -67727.6460 300.9126 -67513.1354 -67507.9825 299.9827 -322.1851 -297.0028 457654.6078 -14.9992 -12.9037 PRESSURE: 490650 190.791 -246.653 -527.639 -119.351 -21.2695 548.953 -331.142 326.857 -68.6282 GPRESSURE: 490650 160.706 -288.742 -516.902 -42.4999 100.381 603.714 -263.839 316.442 -81.5879 PRESSAVG: 490650 -15.0456 -113.78 -297.619 -8.06601 23.2357 235.008 -79.1769 27.7052 -25.0066 GPRESSAVG: 490650 -13.7511 -119.551 -299.509 1.13922 24.4142 232.765 -83.1085 37.5843 -22.6295 ENERGY: 490650 2695.7005 12108.8850 6318.2567 263.9979 -122058.7392 1596.4200 712.8742 0.0000 30737.2804 -67625.3246 299.3150 -67409.3294 -67414.8352 298.9332 33.6310 59.8329 457793.0746 -5.6055 -3.9888 TCL: membrane dimensions at step 239700: {16.4035419631 -15.2500446925} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5713 5737 5740 5827 5905 9852 9858 9882 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 20485 21124 23266 23800 24538 25804 26533 26593 26977 27397 27940 28144 28861 30702 30945 34717 36600 36642 40486 40810 40939 41395 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 5158 5200 5608 5662 9855 9945 10188 10350 10461 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19234 19333 19357 19411 19450 19678 19693 19834 19861 19939 20764 21346 22315 22462 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38497 38644 38671 38677 38746 38761 38833 38914 39643 39694 39895 43858 45094 45217 45439 TCL: Reassign waters to push at step: 239700 PRESSURE: 490700 358.275 -347.397 -184.666 -156.364 271.436 3.64486 -146.884 -10.7048 462.789 GPRESSURE: 490700 354.018 -352.828 -128.536 -73.9492 280.995 6.80854 -115.553 -76.5599 454.77 PRESSAVG: 490700 25.4168 -212.747 -204.136 -28.7249 -11.8477 130.16 -121.277 -4.81201 -8.49793 GPRESSAVG: 490700 21.6917 -218.71 -200.043 -16.8917 -2.19615 130.939 -109.11 -6.92654 -12.7206 ENERGY: 490700 2742.7322 11951.7754 6258.9687 266.9365 -122425.2667 2003.9543 699.2820 0.0000 30687.1923 -67814.4254 298.8273 -67600.4671 -67595.0743 299.5234 364.1666 363.2611 456728.1434 1.6904 2.2583 PRESSURE: 490750 145.654 99.688 233.114 127.04 267.435 -555.602 186.461 -206.049 217.212 GPRESSURE: 490750 167.057 -28.4421 173.198 188.325 349.651 -469.754 182.241 -149.827 231.955 PRESSAVG: 490750 -49.0785 -122.048 270.063 -28.6186 -36.0064 -336.835 257.94 -117.497 -25.6409 GPRESSAVG: 490750 -41.3063 -124.946 270.097 -36.5608 -38.7929 -324.15 246.579 -121.206 -26.1524 ENERGY: 490750 2832.7967 11774.1316 6300.0521 268.6826 -122267.7613 1864.8418 726.7513 0.0000 30689.3380 -67811.1672 298.8482 -67594.7778 -67599.6569 299.2028 210.1003 249.5541 456664.1664 -36.9086 -35.4172 TCL: membrane dimensions at step 239800: {16.4008686978 -15.2958298657} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 21124 23266 23800 24538 25804 26533 26593 26977 27235 27940 28144 28861 30702 30945 32819 34717 36600 36642 40486 40810 40900 41395 43003 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5200 5608 5662 9855 9945 10188 10350 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38497 38644 38671 38677 38746 38761 38833 39643 39694 39895 39985 43858 45094 45217 45250 45439 TCL: Reassign waters to push at step: 239800 PRESSURE: 490800 -72.3785 136.011 541.135 98.0542 -85.9106 -549.825 504.023 -217.511 114.841 GPRESSURE: 490800 -89.0419 119.492 472.419 95.6713 26.1913 -473.631 483.142 -86.4763 136.283 PRESSAVG: 490800 -89.7639 58.2292 172.418 35.7342 -64.8953 -364.443 151.486 -25.2378 -37.6826 GPRESSAVG: 490800 -106.03 58.2909 165.394 33.5689 -52.9286 -369.122 159.233 -28.824 -34.821 ENERGY: 490800 2788.4346 12003.5219 6310.4474 243.2146 -122326.6470 1730.4384 720.7485 0.0000 30805.5066 -67724.3351 299.9794 -67513.8844 -67495.4961 299.7191 -14.4828 24.4774 456524.7861 -64.1139 -64.5932 PRESSURE: 490850 -445.888 422.628 -126.945 292.895 103.153 209.945 -139.318 61.3254 -11.9762 GPRESSURE: 490850 -343.08 451.424 -123.252 262.393 7.04761 226.566 -127.535 16.9742 24.129 PRESSAVG: 490850 -34.1019 229.921 58.5781 133.065 68.0421 -68.3016 -26.6682 67.6846 6.90388 GPRESSAVG: 490850 -21.4845 240.76 62.3852 135.399 60.2472 -61.6978 -30.9882 66.2719 8.22539 ENERGY: 490850 2687.4300 11906.9496 6297.0202 247.5148 -122003.9661 1619.2430 718.9530 0.0000 30765.9380 -67760.9174 299.5941 -67548.1865 -67539.5904 299.5559 -118.2369 -103.9678 456585.1797 13.6147 15.6627 TCL: membrane dimensions at step 239900: {16.3947691542 -15.2879740716} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5713 5740 5800 5827 5905 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20209 21124 23266 23452 23800 24538 25804 26533 26593 26977 27235 27940 28144 28291 28861 30702 30945 34717 34801 36600 36642 40486 40810 40900 41395 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5200 5608 5662 9855 9939 9945 10188 10350 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19834 19861 20764 21346 22315 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38746 38761 38833 38914 39643 39694 39895 45094 45217 45439 TCL: Reassign waters to push at step: 239900 PRESSURE: 490900 292.855 -123.335 -119.903 -103.874 -157.679 337.164 -106.324 -142.61 280.697 GPRESSURE: 490900 276.014 -156.402 -88.0239 -233.742 -31.2582 353.073 -210.049 -23.004 262.107 PRESSAVG: 490900 63.2351 91.2331 -132.493 48.34 17.1665 399.511 -158.003 27.038 -46.1626 GPRESSAVG: 490900 64.2495 81.265 -130.713 46.2444 25.8164 399.13 -154.972 28.7242 -48.564 ENERGY: 490900 2751.2438 11968.9062 6315.4736 253.2105 -121968.4149 1616.5397 728.9063 0.0000 30629.6422 -67704.4925 298.2669 -67490.3074 -67489.0345 298.1596 138.6241 168.9543 455945.0695 11.4130 13.8340 PRESSURE: 490950 129.517 117.252 245.181 278.128 -362.108 194.315 516.417 -179.603 -176.887 GPRESSURE: 490950 164.552 206.218 213.931 430.88 -444.087 187.989 294.621 -144.099 -38.1086 PRESSAVG: 490950 -52.4434 33.3725 -40.9906 131.996 -68.8773 584.663 85.404 101.223 -11.4051 GPRESSAVG: 490950 -52.0449 39.9688 -39.9053 139.973 -74.8026 572.84 72.3397 107.224 -0.804949 ENERGY: 490950 2786.3849 12048.4428 6292.4861 255.7337 -122165.3171 1620.0675 724.9410 0.0000 30791.3838 -67645.8772 299.8419 -67435.1344 -67421.1814 299.0827 -136.4928 -105.8810 456258.4289 -44.2419 -42.5508 TCL: membrane dimensions at step 240000: {16.4194148348 -15.2906543637} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 5926 9852 9858 9882 9888 9942 9987 10047 10062 10413 10479 11181 14871 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16242 19126 19132 19270 19300 19342 19711 19981 20209 21124 23452 23800 24538 25804 26533 26593 27235 27940 28144 28159 28291 28861 30702 30945 34717 36600 36642 40486 40810 40900 41395 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 5158 5200 5608 5662 9855 9945 10188 10320 10350 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19234 19333 19357 19411 19450 19678 19693 19744 19834 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38761 38833 39643 39694 39895 39985 43858 45094 45217 45439 TCL: Reassign waters to push at step: 240000 WRITING COORDINATES TO DCD FILE AT STEP 491000 WRITING COORDINATES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 491000 -149.057 -83.8095 -310.482 189.235 -208.475 329.643 -34.5389 65.3405 11.381 GPRESSURE: 491000 -83.2117 -180.216 -258.427 26.8734 -94.9962 247.568 -82.9307 186.129 -63.6909 PRESSAVG: 491000 -1.55859 -291.703 -79.2496 -68.8255 30.5807 391.275 193.501 82.5073 86.3669 GPRESSAVG: 491000 -4.01531 -296.17 -77.7187 -69.7291 31.9824 395.118 199.763 85.0435 84.4357 TIMING: 491000 CPU: 6749.09, 0.0281627/step Wall: 6749.09, 0.0281626/step, 0.0860525 hours remaining, 89287 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 491000 2840.0308 12048.3679 6340.7455 248.0852 -122156.5494 1557.6999 730.4863 0.0000 30744.8195 -67646.3145 299.3884 -67427.5600 -67438.4164 299.7465 -115.3838 -80.6329 456518.4846 38.4630 37.4676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 491000 PRESSURE: 491050 441.928 -320.104 -196.208 -294.111 -55.9993 313.364 8.54245 -24.1791 120.851 GPRESSURE: 491050 392.883 -265.723 -126.757 -209.145 88.313 245.603 60.4664 -28.0447 91.7287 PRESSAVG: 491050 -0.381509 -157.417 -249.615 21.3329 57.6102 179.166 49.6268 -109.366 21.4099 GPRESSAVG: 491050 -4.87109 -176.205 -247.412 18.6711 67.2556 179.321 59.0457 -127.589 16.2657 ENERGY: 491050 2754.6896 12129.4283 6412.5122 245.6312 -122075.3786 1517.2597 719.6562 0.0000 30689.2880 -67606.9135 298.8477 -67394.0779 -67383.7778 299.5878 168.9267 190.9750 457016.1315 26.2129 26.2167 TCL: membrane dimensions at step 240100: {16.4371364153 -15.2776200127} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 21124 22084 23266 23800 24538 25804 26533 26593 26977 27235 27940 28144 28159 28291 28861 30702 30867 30945 34717 36642 40486 40810 40900 41395 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5158 5200 5608 5662 9855 9939 9945 10188 10320 10350 10461 10590 10596 10698 10818 15066 15249 15288 15387 15396 15471 15825 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38761 38833 39532 39643 39694 39895 43858 45094 45217 45439 46924 TCL: Reassign waters to push at step: 240100 PRESSURE: 491100 -285.94 314.925 54.7146 362.687 163.928 -189.054 -201.13 -222.783 435.487 GPRESSURE: 491100 -245.104 197.074 67.4083 207.841 180.389 -218.351 -361.206 -204.714 458.293 PRESSAVG: 491100 -77.3141 -55.5492 -135.612 -79.9596 79.5455 50.5841 -167.693 -175.648 -56.2848 GPRESSAVG: 491100 -73.2479 -48.14 -132.128 -86.1674 82.9945 45.4368 -170.485 -172.466 -52.51 ENERGY: 491100 2753.7579 12085.1637 6354.1328 259.9882 -122216.9048 1740.5327 714.8655 0.0000 30887.1561 -67421.3078 300.7745 -67206.3973 -67206.3322 301.0160 104.4918 131.1926 456268.4274 -18.0178 -14.2545 PRESSURE: 491150 67.7615 -233.416 436.092 44.4873 -405.176 103.845 -106.491 165.991 126.831 GPRESSURE: 491150 114.349 -251.004 402.921 44.857 -490.993 149.458 -75.3014 228.195 213.069 PRESSAVG: 491150 -30.9931 18.049 259.61 189.779 -51.3862 -141.288 -154.444 -93.5476 69.8727 GPRESSAVG: 491150 -30.9476 15.9773 245.677 192.406 -56.3745 -141.294 -141.449 -85.882 71.107 ENERGY: 491150 2794.9610 11996.7856 6337.6003 255.6840 -122172.8001 1736.5222 733.0749 0.0000 30896.4001 -67421.7720 300.8645 -67205.7436 -67210.2253 301.8269 -70.1948 -54.5249 456380.4353 -4.1689 -5.4050 TCL: membrane dimensions at step 240200: {16.4193954794 -15.3000564017} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5800 5827 5926 9852 9858 9942 9987 10047 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 21124 22084 23266 23452 23800 24538 25804 26533 26593 26977 27235 27940 28144 28291 28861 30702 30867 30945 34717 36600 36642 40486 40810 40900 42904 43003 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5158 5200 5608 5662 9855 9939 9945 10188 10320 10350 10461 10590 10596 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19234 19333 19357 19411 19450 19678 19693 19834 19861 20764 21346 22315 22462 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38761 38833 39532 39643 39694 39895 43858 45094 45217 45439 TCL: Reassign waters to push at step: 240200 PRESSURE: 491200 345.688 -198.271 296.744 -2.83448 -36.6673 691.523 211.088 397.104 14.4266 GPRESSURE: 491200 405.361 -48.4439 303.868 -44.8297 -37.5494 581.056 291.406 366.217 5.95514 PRESSAVG: 491200 102.175 -131.08 319.676 114.312 19.8547 319.586 -38.6133 253.479 80.7232 GPRESSAVG: 491200 106.33 -122.196 324.094 128.652 18.2263 323.941 -49.1607 246.757 77.787 ENERGY: 491200 2775.8205 11888.3454 6324.0845 251.9344 -122113.5772 1665.4234 738.6577 0.0000 30933.9266 -67535.3848 301.2299 -67320.3167 -67321.7631 300.3539 107.8158 124.5888 456023.2239 67.5843 67.4479 PRESSURE: 491250 -533.681 -310.114 -27.6108 -26.6957 -389.72 652.98 157.913 296.333 -160.384 GPRESSURE: 491250 -366.977 -297.113 -158.647 -140.167 -482.563 720.91 207.413 204.065 -158.109 PRESSAVG: 491250 67.1244 -248.595 -82.6075 -31.6711 -34.5188 455.929 52.3289 100.477 19.2073 GPRESSAVG: 491250 62.8864 -248.269 -84.2475 -36.3167 -25.2938 454.789 57.3397 100.578 16.9757 ENERGY: 491250 2781.6736 12070.6359 6386.7451 249.8949 -121921.8327 1484.4314 740.5748 0.0000 30671.6262 -67536.2507 298.6757 -67320.0096 -67324.7456 300.0891 -361.2614 -335.8828 457516.1195 17.2710 18.1894 TCL: membrane dimensions at step 240300: {16.3925594385 -15.3062001916} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20209 20485 21124 23266 23452 23800 24538 25804 26533 26593 26977 27235 27940 28144 28159 28291 28861 30702 30945 34717 36642 40486 40810 40900 41395 42904 43003 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5158 5200 5608 5662 9855 9939 9945 10188 10320 10350 10434 10461 10590 10596 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19834 19861 20764 21346 22315 22462 24229 24979 26110 27346 27514 28618 30876 30882 30897 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38497 38644 38677 38746 38761 38833 39643 39694 39895 39985 43858 45094 45217 45439 TCL: Reassign waters to push at step: 240300 PRESSURE: 491300 183.234 83.3801 -264.828 369.819 352.637 308.111 1.62729 159.775 -653.9 GPRESSURE: 491300 308.279 100.403 -318.392 323.028 172.807 361.309 -36.4984 200.111 -576.064 PRESSAVG: 491300 18.7702 -132.785 -209.173 141.275 35.8392 432.455 28.4641 170.14 30.5392 GPRESSAVG: 491300 17.5195 -146.237 -212.977 140.021 35.1593 438.822 24.4983 157.407 29.9219 ENERGY: 491300 2806.1262 11950.1728 6314.1424 233.3426 -122440.3326 1921.2008 711.7723 0.0000 30778.2596 -67725.3159 299.7141 -67510.9431 -67507.4631 299.7308 -39.3429 -31.6596 457539.4594 28.3829 27.5336 PRESSURE: 491350 -10.682 -212.396 -168.721 -206.211 -141.525 -342.424 -86.535 -41.7296 -225.164 GPRESSURE: 491350 -4.98505 -203.203 -160.892 -63.0974 -134.258 -410.544 -41.7735 117.03 -194.676 PRESSAVG: 491350 57.5131 49.7047 -192.392 192.019 -5.09637 -121.015 -47.8109 -73.5976 -30.2321 GPRESSAVG: 491350 54.1759 60.492 -187.348 188.391 -3.88414 -128.503 -48.228 -59.5565 -30.4003 ENERGY: 491350 2742.8210 11958.2950 6374.0660 235.5528 -122278.3763 1798.6975 726.0672 0.0000 30716.8300 -67726.0467 299.1159 -67511.2537 -67511.6178 299.1050 -125.7904 -111.3064 457911.9786 7.3949 6.6305 LDB: TIME 6769.3 LOAD: AVG 2.60676 MAX 2.71409 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.693095 LDB: TIME 6769.3 LOAD: AVG 2.60676 MAX 2.65817 PROXIES: TOTAL 457 MAXPE 9 MAXPATCH 9 Refine 0.693095 TCL: membrane dimensions at step 240400: {16.4488658408 -15.3157760043} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5800 5827 5905 5926 6082 9852 9858 9882 9888 9942 9987 10047 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 21124 23266 23800 24538 25804 26533 26977 27235 27940 28144 28159 28291 28861 30702 30867 30945 34717 34801 36600 36642 40486 40810 40900 41395 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4996 5158 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 15066 15093 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19834 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38497 38644 38677 38746 38761 38833 39643 39694 39895 39985 43858 45094 45217 45439 TCL: Reassign waters to push at step: 240400 PRESSURE: 491400 -87.7039 -66.4344 -100.098 -159.123 93.0961 -542.819 -156.121 -253.205 34.9202 GPRESSURE: 491400 -52.1844 -41.4411 -138.603 -176.65 152.898 -479.05 -169.989 -87.5554 0.47055 PRESSAVG: 491400 29.8513 144.549 -94.6039 67.7317 -75.9827 -440.99 -115.942 -79.23 14.0606 GPRESSAVG: 491400 35.8889 144.562 -97.02 77.6041 -76.538 -438.757 -111.512 -83.2691 3.85262 ENERGY: 491400 2794.3310 11852.8327 6267.0072 248.4757 -122529.5017 2035.1496 741.0340 0.0000 30813.1457 -67777.5257 300.0538 -67567.3839 -67551.6349 299.2916 13.4375 33.7282 457675.0295 -10.6903 -12.2655 PRESSURE: 491450 321.159 38.2 -519.498 -147.761 -324.312 -78.7746 -247.92 -62.4418 -91.324 GPRESSURE: 491450 314.204 164.765 -425.94 -176.87 -282.542 -124.076 -217.598 -100.021 -74.4773 PRESSAVG: 491450 66.7856 -67.2695 -131.026 -226.171 81.2996 -216.466 -14.7707 -12.7571 16.3012 GPRESSAVG: 491450 61.4348 -66.6716 -137.837 -234.393 75.7399 -217.603 -18.2524 -6.418 24.2282 ENERGY: 491450 2751.6417 11930.2992 6288.6504 238.6818 -122335.6632 1730.7822 725.9840 0.0000 30804.2547 -67865.3693 299.9672 -67648.6414 -67656.3201 299.6807 -31.4924 -14.2719 457074.6163 54.7955 53.8010 TCL: membrane dimensions at step 240500: {16.4790601615 -15.2591284594} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9882 9888 9942 9987 10047 10275 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 21124 23800 24538 25804 26533 26593 26977 27235 27397 27940 28144 28291 28861 30702 30867 30945 34717 36600 36642 40486 40810 40900 41395 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19834 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38746 38761 38833 39643 39694 39895 39985 43858 45094 45217 45250 45439 TCL: Reassign waters to push at step: 240500 PRESSURE: 491500 232.706 -115.789 164.797 -5.87324 -519.411 222.701 78.1449 93.728 -72.8794 GPRESSURE: 491500 292.203 -84.7961 132.27 135.427 -487.433 194.449 85.1464 -46.1455 -91.502 PRESSAVG: 491500 1.61117 -34.6416 -47.914 -99.96 -5.20049 87.602 103.522 4.34768 -10.4611 GPRESSAVG: 491500 4.86619 -35.2792 -45.877 -93.6943 -0.910513 78.8467 106.752 4.88037 -15.2793 TIMING: 491500 CPU: 6763.22, 0.0282565/step Wall: 6763.22, 0.0282565/step, 0.0824147 hours remaining, 89032 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 491500 2738.6685 11964.8730 6315.7946 254.1200 -122277.6996 1758.1303 709.5724 0.0000 30630.3287 -67906.2119 298.2736 -67689.1041 -67701.5960 298.8191 -119.8616 -95.5775 457060.1655 -4.6835 -3.7745 PRESSURE: 491550 6.61727 -215.103 178.126 -31.1091 -354.811 -47.4571 -209.982 12.5348 -239.858 GPRESSURE: 491550 -124.501 -307.959 171.658 -199.57 -198.358 -15.5415 -227.056 154.725 -219.75 PRESSAVG: 491550 7.40343 -58.6792 243.544 87.9639 -85.9692 172.999 -81.6948 105.131 -84.5913 GPRESSAVG: 491550 0.903513 -51.4257 237.933 82.7112 -79.5139 172.35 -84.0011 109.625 -84.8042 ENERGY: 491550 2735.9886 11892.0290 6323.1372 241.5851 -122169.8292 1785.0661 736.7469 0.0000 30564.3109 -67890.9654 297.6307 -67677.3566 -67679.2682 298.3664 -196.0171 -180.8695 457236.6043 -54.3857 -54.4715 TCL: membrane dimensions at step 240600: {16.4443685428 -15.2705234189} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20071 20209 20485 21124 23800 24538 25804 26977 27235 27940 28144 28159 28291 28861 30702 30867 30945 34717 36600 36642 40486 40810 40900 41038 41395 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5158 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 15849 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38497 38644 38677 38746 38761 38833 39643 39694 39895 39985 43858 45094 45217 45250 45439 TCL: Reassign waters to push at step: 240600 PRESSURE: 491600 -684.122 -2.93744 190.733 215.001 230.552 6.76923 12.3321 221.507 139.622 GPRESSURE: 491600 -530.267 -126.471 190.845 104.683 144.088 -54.3966 38.5871 210.571 110.898 PRESSAVG: 491600 -117.707 -88.7427 111.446 137.521 -9.60025 -17.5199 -172.484 121.05 101.627 GPRESSAVG: 491600 -119.83 -96.5808 129.493 131.199 -6.14758 -11.5107 -169.962 121.572 103.875 ENERGY: 491600 2743.7509 11828.6602 6328.4096 238.3371 -122475.6997 1929.6030 716.8187 0.0000 30743.4600 -67946.6602 299.3752 -67733.7864 -67731.7850 298.4303 -104.6492 -91.7602 456918.5379 -8.5598 -7.3675 PRESSURE: 491650 -542.358 -72.2472 221.872 -78.4249 -148.113 -174.365 284.168 60.1022 -712.936 GPRESSURE: 491650 -469.579 -63.7909 52.7325 56.4647 -182.749 -164.309 451.423 161.634 -734.585 PRESSAVG: 491650 -40.1725 -148.196 167.111 -68.6143 88.5044 -116.898 137.507 107.155 -3.55226 GPRESSAVG: 491650 -32.0495 -151.733 155.78 -61.2484 86.1128 -111.298 152.259 104.739 -6.36735 ENERGY: 491650 2780.3493 11980.8886 6290.5795 260.2864 -122216.9142 1655.1031 727.1839 0.0000 30515.3856 -68007.1377 297.1543 -67790.0575 -67799.9662 298.3370 -467.8023 -462.3043 457000.1234 14.9266 15.8986 TCL: membrane dimensions at step 240700: {16.5039339204 -15.2986029496} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15882 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 21124 23266 23800 24538 25804 26533 26593 26977 27235 27940 28144 28159 28291 28861 30702 30867 30945 34717 36600 36642 40486 40810 40900 41395 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4681 4771 4855 5158 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 25393 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38761 38833 39643 39694 39829 39895 39985 43858 45031 45094 45217 45250 45439 TCL: Reassign waters to push at step: 240700 PRESSURE: 491700 207.369 180.051 -477.069 335.715 320.079 47.7951 -69.6409 -113.595 154.896 GPRESSURE: 491700 110.077 150.996 -387.836 338.931 449.975 -53.6486 39.9821 -148 193.169 PRESSAVG: 491700 -22.2376 -49.0321 -146.976 31.1625 36.5116 76.3916 114.148 111.972 4.74864 GPRESSAVG: 491700 -25.4862 -42.6012 -148.456 36.9356 35.5809 67.9414 105.497 116.783 3.79952 ENERGY: 491700 2716.4134 11847.5443 6387.8152 247.6273 -122344.7193 1751.8309 720.8414 0.0000 30567.6787 -68104.9680 297.6635 -67890.6193 -67891.9439 297.8656 227.4479 251.0737 457059.8243 6.3409 4.6314 PRESSURE: 491750 142.317 97.4208 -232.815 164.156 -362.35 -3.04077 195.029 -219.715 196.78 GPRESSURE: 491750 72.6483 119.99 -176.339 -7.54077 -251.619 52.3049 218.287 -335.858 279.679 PRESSAVG: 491750 -3.82117 70.9141 -176.694 239.044 -16.4452 -59.3542 227.789 -334.34 -114.524 GPRESSAVG: 491750 -6.93897 74.7747 -178.093 226.716 -10.1398 -52.4143 238.635 -348.392 -109.396 ENERGY: 491750 2788.1058 11944.6600 6315.7152 239.5466 -122154.2502 1621.9212 717.5090 0.0000 30391.9894 -68134.8031 295.9526 -67920.3891 -67927.3711 297.5285 -7.7509 33.5694 457114.3791 -44.9301 -42.1582 TCL: membrane dimensions at step 240800: {16.4852428106 -15.2942860337} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15633 15804 15882 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 21124 23266 23800 24538 25804 26533 26593 26977 27235 27940 28144 28159 28291 28861 30702 30945 34717 36600 36642 40486 40810 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 5158 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38833 39643 39694 39895 39985 43858 45031 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 240800 PRESSURE: 491800 -406.152 56.227 88.6683 -64.3481 -219.59 106.405 155.318 -51.7911 279.247 GPRESSURE: 491800 -322.795 144.253 131.387 -39.2388 -195.598 -105.454 110.953 -24.0056 221.862 PRESSAVG: 491800 9.09081 -40.3304 -173.336 -81.3152 87.6717 10.6723 129.435 -204.413 65.0446 GPRESSAVG: 491800 13.5165 -34.1599 -174.144 -92.054 79.5062 7.49708 127.623 -207.5 65.0102 ENERGY: 491800 2744.0994 11876.1253 6328.1996 264.0347 -122638.9976 1910.8579 726.3686 0.0000 30777.3899 -68011.9222 299.7056 -67801.3836 -67792.5672 298.4253 -115.4984 -98.8440 457175.0871 53.9357 52.6777 PRESSURE: 491850 -134.038 244.411 29.6136 262.218 -470.375 -68.0832 -26.2538 203.486 -147.812 GPRESSURE: 491850 -45.73 215.12 -17.4581 279.558 -490.018 -136.93 143.898 145.669 -135.457 PRESSAVG: 491850 71.6839 79.2141 -19.1805 -0.453552 -65.5963 -97.9453 25.4439 -65.8281 -23.1909 GPRESSAVG: 491850 69.3637 76.851 -19.1274 12.4055 -55.7518 -97.496 31.9901 -62.8917 -23.0678 ENERGY: 491850 2779.4473 11825.6390 6332.9240 250.3753 -122431.6997 1906.6595 721.2939 0.0000 30630.1378 -67985.2229 298.2717 -67770.5036 -67774.5075 298.6437 -250.7416 -223.7349 457019.4047 -5.7011 -3.1519 TCL: membrane dimensions at step 240900: {16.4952495394 -15.2889121413} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 21124 23800 24538 25804 26533 26593 26977 27235 27916 27940 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40900 41395 42904 43003 45787 46624 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 5158 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38761 38833 39643 39694 39895 39985 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 240900 PRESSURE: 491900 -221.676 262.443 212.246 240.987 175.781 -205.199 46.1226 216.67 151.835 GPRESSURE: 491900 -168.227 238.051 163.953 53.143 285.04 -236.3 -76.1017 335.073 109.026 PRESSAVG: 491900 -123.824 58.656 -49.1161 84.4307 -20.99 -243.098 -171.597 150.864 58.4592 GPRESSAVG: 491900 -122.504 52.3061 -39.9423 78.4898 -25.0274 -248.389 -181.535 152.874 57.7629 ENERGY: 491900 2772.5560 11819.7990 6336.2337 240.8346 -122466.6210 1948.2109 739.0441 0.0000 30614.2326 -67995.7103 298.1168 -67780.6336 -67784.2080 298.5686 35.3134 75.2795 456843.3835 -28.7851 -29.9227 PRESSURE: 491950 -418.625 -171.47 253.13 26.9828 156.391 -153.055 109.418 -134.651 73.4433 GPRESSURE: 491950 -277.993 -332.961 367.233 111.323 41.2134 -194.643 97.9332 -183.774 113.423 PRESSAVG: 491950 -76.7592 -62.6012 190.446 5.82143 -43.0152 -300.309 27.8546 -37.1264 4.03042 GPRESSAVG: 491950 -66.3032 -61.4447 187.128 5.65375 -46.5997 -310.265 22.8788 -29.9711 -2.81795 ENERGY: 491950 2764.0481 11873.2997 6332.4637 242.6561 -122695.5790 2127.1670 729.0375 0.0000 30834.9999 -67791.9070 300.2666 -67580.3266 -67570.3523 299.5589 -62.9302 -41.1187 456991.1466 -38.5813 -38.5736 TCL: membrane dimensions at step 241000: {16.5575790017 -15.3552993488} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20398 20485 21124 23266 23800 24538 25804 26533 26593 26977 27235 27916 27940 28144 28291 28861 30702 30945 34717 34801 36600 36642 40486 40810 40900 41395 42904 43003 46624 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38761 38833 39643 39694 39895 39985 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 241000 PRESSURE: 492000 -118.941 -251.849 430.669 -24.553 -181.415 75.7875 575.856 -232.938 128.231 GPRESSURE: 492000 -172.679 -214.297 324.489 22.1964 -135.253 84.5879 651.346 -286.68 169.405 PRESSAVG: 492000 122.958 -43.1328 206.31 173.547 14.0215 -71.8105 181.249 -204.41 -11.2425 GPRESSAVG: 492000 121.769 -49.6454 206.782 179.316 11.3273 -67.3427 189.997 -203.637 -6.91633 TIMING: 492000 CPU: 6777.17, 0.0279072/step Wall: 6777.17, 0.0279072/step, 0.0775201 hours remaining, 89155 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 492000 2778.3665 11987.0270 6399.9457 260.3793 -122325.0887 1737.7984 700.5414 0.0000 30730.3670 -67730.6635 299.2477 -67514.5892 -67521.1449 299.6564 -57.3751 -46.1758 457659.8285 41.9122 42.0599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 492000 WRITING COORDINATES TO DCD FILE AT STEP 492000 WRITING COORDINATES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 492050 69.2261 -188.575 153.744 -438.934 175.535 286.461 475.948 -111.818 237.541 GPRESSURE: 492050 149.501 -72.744 88.3444 -522.406 162.53 428.377 405.059 -108.138 247.614 PRESSAVG: 492050 -59.1305 -147.694 -38.7416 -115.899 84.9309 -9.58548 218.041 -371.189 -43.7052 GPRESSAVG: 492050 -55.7779 -141.348 -35.5976 -112.842 87.7693 -5.29342 213.75 -376.679 -37.9165 ENERGY: 492050 2739.8925 12045.3851 6387.1367 247.0444 -122316.0913 1752.6508 736.1736 0.0000 30808.2238 -67599.5845 300.0059 -67387.4612 -67378.0531 300.1327 160.7675 186.5481 457782.7975 -5.9683 -1.9750 TCL: membrane dimensions at step 241100: {16.5566523499 -15.4344011186} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20398 20485 21124 23266 23452 23800 24538 25804 26533 26593 26977 27235 27916 27940 28144 28861 30702 30945 34717 36600 36642 40810 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5158 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 15849 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24004 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38746 38761 38833 39643 39694 39895 39985 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 241100 PRESSURE: 492100 17.3855 449.229 275.414 -35.9061 -36.5504 119.61 531.35 -105.719 -736.983 GPRESSURE: 492100 -81.8384 374.888 301.336 34.6073 -53.8099 90.8673 611.58 -80.5573 -573.671 PRESSAVG: 492100 -106.367 264.245 -54.5315 -187.89 -3.1463 111.541 255.057 -255.461 -74.117 GPRESSAVG: 492100 -104.321 260.599 -51.9776 -203.659 -3.07376 116.769 251.478 -258.788 -71.2422 ENERGY: 492100 2796.5163 12048.0935 6328.3512 277.3418 -122249.6294 1627.7803 718.9951 0.0000 30803.3940 -67649.1572 299.9588 -67434.7311 -67433.1231 300.0332 -252.0492 -236.4398 458198.6307 -61.2103 -59.5457 PRESSURE: 492150 107.572 475.425 449.865 152.57 -27.2448 -80.4618 608.67 253.371 -526.867 GPRESSURE: 492150 72.5459 512.817 392.64 81.0538 30.4263 -193.094 669.178 226.607 -489 PRESSAVG: 492150 40.2632 404.242 82.4925 -22.2325 -41.4661 -102.694 292.57 -3.15694 26.1708 GPRESSAVG: 492150 32.932 415.204 85.7746 -19.0307 -33.8491 -109.131 295.099 10.0247 33.1309 ENERGY: 492150 2774.1394 12049.0808 6347.1542 259.3727 -122355.8742 1744.1242 731.0722 0.0000 30940.0242 -67510.9065 301.2893 -67293.9237 -67298.7582 300.0203 -148.8465 -128.6760 458475.3676 8.3226 10.7379 TCL: membrane dimensions at step 241200: {16.5458303663 -15.4075397348} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5179 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14871 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20398 20485 21124 23800 24538 25804 26533 26593 27235 27916 27940 28144 28159 28861 30702 30945 34717 36600 36642 40810 40900 41395 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5158 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 15066 15093 15249 15288 15387 15396 15471 15792 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38761 38833 39643 39694 39895 39985 43858 45094 45217 45439 46924 TCL: Reassign waters to push at step: 241200 PRESSURE: 492200 -317.458 95.3654 148.947 181.611 -332.57 -62.733 21.1263 304.252 492.971 GPRESSURE: 492200 -275.032 214.428 158.269 41.0729 -206.532 -83.5674 78.3564 225.358 406.407 PRESSAVG: 492200 -73.4661 61.3432 136.956 -57.926 -60.8221 -228.253 119.56 168.979 84.262 GPRESSAVG: 492200 -61.5845 63.7628 120.195 -50.0626 -70.3984 -216.844 125.272 160.996 82.1574 ENERGY: 492200 2788.9263 12009.3459 6383.4221 243.7503 -122262.0816 1758.9478 701.6469 0.0000 30922.5472 -67453.4951 301.1191 -67235.8323 -67238.3009 300.8286 -52.3524 -25.0524 458002.1771 -16.6754 -16.6085 PRESSURE: 492250 231.73 -96.7279 462.462 304.486 104.579 142.802 114.082 378.678 -415.752 GPRESSURE: 492250 260.508 -157.372 394.602 244.964 -6.50335 163.1 -41.4022 267.673 -213.646 PRESSAVG: 492250 18.6575 -235.511 166.425 21.159 40.911 -71.7274 -71.4051 194.136 131.679 GPRESSAVG: 492250 17.733 -243.594 162.593 4.55326 46.9879 -80.5976 -68.1156 196.519 131.593 ENERGY: 492250 2752.8897 12188.8657 6300.3393 254.1288 -122430.0946 1941.8881 694.8547 0.0000 30762.2490 -67534.8792 299.5582 -67318.5878 -67315.4637 300.1348 -26.4808 13.4528 457483.6970 63.7493 65.4380 TCL: membrane dimensions at step 241300: {16.5349088156 -15.4011933444} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 20818 21124 23266 23800 24538 25804 26593 26977 27235 27940 28144 28861 30702 30945 34717 36600 36642 40810 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4654 4681 4771 4777 4855 5158 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 15066 15093 15249 15288 15387 15396 15471 15792 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38677 38761 38833 39643 39694 39895 39985 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 241300 PRESSURE: 492300 160.355 -496.583 221.866 -182.903 88.729 246.193 341.744 105.056 674.04 GPRESSURE: 492300 178.204 -557.643 202.665 -95.8484 200.716 210.791 467.319 122.087 578.53 PRESSAVG: 492300 4.31497 -328.707 141.25 48.9358 -103.736 80.903 -31.0685 124.277 -44.5254 GPRESSAVG: 492300 5.47351 -338.777 149.885 63.0185 -108.224 85.9742 -28.5037 131.076 -45.7563 ENERGY: 492300 2758.7560 12010.0053 6329.7863 272.2730 -122409.2405 1872.8883 727.8336 0.0000 30833.4859 -67604.2120 300.2519 -67390.5366 -67379.4316 300.3782 307.7080 319.1499 457349.8475 -47.9821 -49.5022 PRESSURE: 492350 181.954 -141.05 -43.8924 -79.5603 -694.117 228.064 290.416 -78.8587 -15.8115 GPRESSURE: 492350 245.276 -143.348 -138.573 51.9501 -682.36 43.9802 453.56 -183.166 -24.0492 PRESSAVG: 492350 134.127 -36.2036 -164.276 172.435 36.8546 201.097 123.757 -25.2081 -87.7114 GPRESSAVG: 492350 125.558 -23.2851 -165.507 174.724 40.8102 207.665 114.719 -35.9637 -85.9802 ENERGY: 492350 2835.7183 11951.7692 6333.0961 266.6696 -122416.9324 1812.2387 747.6012 0.0000 30830.0640 -67639.7752 300.2185 -67422.3474 -67425.2550 300.3887 -175.9914 -153.7111 457152.9708 27.7568 26.7960 TCL: membrane dimensions at step 241400: {16.5485892432 -15.386744738} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20398 20485 20818 21124 23266 23800 24538 25804 26533 26593 26977 27940 28144 28291 28861 30702 30945 34717 36600 36642 40810 40900 41395 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 5158 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15717 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 30885 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38746 38761 38833 39643 39694 39895 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 241400 PRESSURE: 492400 -153.451 315.642 -14.6239 256.613 514.993 -51.938 196.34 -279.199 -179.312 GPRESSURE: 492400 -93.093 150.337 20.0515 184.374 654.408 78.5321 79.0059 -278.312 -268.719 PRESSAVG: 492400 -44.808 52.7313 -88.1057 55.7363 -43.6828 115.956 170.402 -87.5507 -12.8976 GPRESSAVG: 492400 -48.5357 47.4256 -77.2449 55.2406 -36.8342 104.701 168.311 -89.0214 -24.0567 ENERGY: 492400 2853.1381 12043.6356 6293.3317 259.0929 -122449.8209 1886.9625 735.0598 0.0000 30705.7928 -67672.8074 299.0084 -67453.8262 -67464.5937 300.1985 60.7434 97.5319 458000.2781 -33.7961 -36.4755 PRESSURE: 492450 220.256 -143.783 312.539 -341.106 -94.3543 -185.915 365.914 -239.687 130.519 GPRESSURE: 492450 270.049 -117.447 177.409 -392.542 -61.002 -282.266 234.016 -51.8245 160.137 PRESSAVG: 492450 -9.28453 15.6268 -20.4205 -96.7446 -89.5783 -58.7431 98.4188 -210.519 -55.6865 GPRESSAVG: 492450 -12.5236 0.465309 -20.0946 -92.4543 -85.3214 -57.5947 83.2335 -210.231 -47.8141 ENERGY: 492450 2783.8695 12023.7768 6322.4023 243.5649 -122267.2176 1773.3315 719.8173 0.0000 30738.5901 -67661.8652 299.3278 -67446.4465 -67442.7554 299.9344 85.4735 123.0613 458278.6525 -51.5164 -48.5530 TCL: membrane dimensions at step 241500: {16.5077115313 -15.3798689216} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 20818 21124 23266 23800 24538 25804 26533 26593 26977 27235 28144 28861 28984 30702 30867 30945 34717 36600 36642 40810 40900 41395 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 14955 15066 15093 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 30885 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38746 38833 39643 39694 39895 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 241500 PRESSURE: 492500 -689.944 -221.536 150.758 -260.475 -88.9548 150.269 114.039 297.662 -815.37 GPRESSURE: 492500 -469.325 -123.715 272.585 -99.6326 -251.538 220.91 194.877 142.923 -789.454 PRESSAVG: 492500 -42.4538 -4.05505 76.7543 -147.07 40.0673 -263.675 92.2359 -286.106 -89.6955 GPRESSAVG: 492500 -35.1918 9.35159 78.7498 -143.236 36.0229 -262.181 100.28 -290.226 -89.6263 TIMING: 492500 CPU: 6791.14, 0.0279405/step Wall: 6791.14, 0.0279405/step, 0.0737319 hours remaining, 89004 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 492500 2802.8870 11905.5151 6316.7940 277.6938 -122416.8031 1880.7117 737.1607 0.0000 30876.6607 -67619.3801 300.6723 -67407.4411 -67391.2243 300.0995 -531.4229 -503.4391 458624.1161 -30.6940 -29.5984 PRESSURE: 492550 94.092 -109.776 -211.802 229.444 -440.553 -299.911 -12.0593 -168.458 -418.071 GPRESSURE: 492550 125.062 -151.764 -91.9827 277.134 -386.676 -389.253 -83.5611 -132.999 -389.504 PRESSAVG: 492550 -41.5956 -7.58998 -146.423 189.298 38.9151 -254.303 -45.0506 -63.829 58.1707 GPRESSAVG: 492550 -35.0008 -17.4256 -139.175 183.396 43.6789 -259.782 -52.7596 -64.7003 59.0073 ENERGY: 492550 2784.3728 11995.3115 6357.1837 245.3584 -122455.5932 1908.2935 728.1016 0.0000 30888.2286 -67548.7431 300.7849 -67332.3738 -67331.3400 300.3158 -254.8442 -217.0395 457696.0767 18.4968 22.5618 TCL: membrane dimensions at step 241600: {16.4589756017 -15.3211532416} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 21124 23266 23800 24538 25804 26593 27397 27916 28144 28861 30702 30867 30945 34717 36600 36642 40486 40810 40900 41395 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 15066 15093 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38833 39643 39694 39895 43858 45217 45250 45439 46924 TCL: Reassign waters to push at step: 241600 PRESSURE: 492600 68.7797 325.927 -346.77 604.381 90.7826 -103.319 -252.593 -231.732 438.246 GPRESSURE: 492600 100.655 405.145 -397.341 547.964 59.1622 -154.736 -154.499 -182.624 509.857 PRESSAVG: 492600 15.7862 38.1599 -130.113 387.008 -17.6746 -147.867 81.3055 -156.405 -124.882 GPRESSAVG: 492600 15.5244 50.6016 -138.046 391.226 -19.6802 -140.325 85.1793 -152.563 -116.649 ENERGY: 492600 2732.4705 11969.9125 6294.8929 258.1813 -122240.6000 1837.2455 701.5878 0.0000 30855.2613 -67591.0481 300.4639 -67375.1875 -67372.9638 301.0148 199.2693 223.2247 456838.9123 -42.2567 -40.2681 PRESSURE: 492650 -90.8721 320.629 5.18843 240.019 307.773 -149.803 76.8741 -212.988 -37.6444 GPRESSURE: 492650 73.5019 325.447 73.6782 189.562 260.941 36.2612 71.8586 -259.524 -92.6724 PRESSAVG: 492650 40.5971 109.288 -67.2662 209.467 -10.6166 1.1672 25.6155 -57.9397 22.3 GPRESSAVG: 492650 47.2168 106.967 -63.879 206.937 -11.9225 3.62385 40.4784 -59.2338 20.4389 ENERGY: 492650 2819.3504 11947.5671 6348.9329 254.4432 -122220.9657 1789.7389 739.3514 0.0000 30757.3585 -67564.2233 299.5106 -67344.6353 -67356.9031 300.3405 59.7522 80.5901 456639.1758 17.4268 18.5777 TCL: membrane dimensions at step 241700: {16.4039569672 -15.2473526245} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20485 21124 23266 23800 24538 25804 26593 27235 28144 28861 30702 30945 34717 36600 36642 40486 40810 40900 41395 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 15066 15093 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19678 19693 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38833 39643 39694 39895 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 241700 PRESSURE: 492700 -495.733 -61.0213 235.136 -453.536 396.835 -26.8433 172.888 -268.475 -236.435 GPRESSURE: 492700 -558.383 -154.962 131.907 -294.917 481.344 -3.05492 145.447 -238.171 -172.425 PRESSAVG: 492700 49.3122 139.509 -3.35361 -130.759 30.5626 -63.6696 25.9455 -204.988 55.5208 GPRESSAVG: 492700 46.4088 145.316 4.58358 -135.263 38.7889 -70.1264 11.4877 -197.168 56.899 ENERGY: 492700 2785.4260 11965.3600 6373.5008 265.9201 -122534.0808 2007.8126 743.8783 0.0000 30793.5533 -67598.6296 299.8630 -67379.5851 -67387.6512 300.5513 -111.7775 -83.1548 456955.4699 45.1319 47.3656 PRESSURE: 492750 389.713 5.14009 168.997 -477.88 79.0614 104.609 93.8266 38.2005 -198.298 GPRESSURE: 492750 426.046 219.674 105.348 -522.026 153.185 133.911 198.062 -72.4826 -234.8 PRESSAVG: 492750 -42.0887 180.615 269.246 -257.684 -52.1607 119.171 127.316 -66.6586 -26.9766 GPRESSAVG: 492750 -42.1631 181.352 259.642 -257.982 -51.7896 123.864 130.157 -74.5416 -21.2186 ENERGY: 492750 2797.0566 12046.5402 6340.1614 228.2543 -122422.3861 1790.0882 725.3761 0.0000 30740.1365 -67754.7728 299.3428 -67537.4961 -67540.1715 300.0544 90.1586 114.8101 456508.4032 -40.4086 -38.3904 TCL: membrane dimensions at step 241800: {16.4419917023 -15.2721929528} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 21124 23266 23800 24538 25804 26533 26593 27916 27940 28144 28291 28861 28984 30702 30945 34717 36600 36642 40486 40810 40900 41395 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4681 4702 4771 4855 5200 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10596 10680 10698 10818 15066 15093 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 30885 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38833 39643 39694 39895 43858 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 241800 PRESSURE: 492800 152.872 -8.52819 281.712 162.469 126.876 23.9567 283.106 462.81 313.774 GPRESSURE: 492800 254.229 -179.995 264.101 76.915 224.352 -85.2133 444.512 441.365 215.83 PRESSAVG: 492800 24.7634 64.7292 111.438 -166.169 87.5001 54.209 47.1618 243.959 -39.8048 GPRESSAVG: 492800 28.4 54.0285 110.346 -170.498 89.6711 53.6258 57.5413 241.704 -48.3391 ENERGY: 492800 2796.0792 12132.5228 6359.5368 257.3629 -122466.8348 1931.8670 738.7213 0.0000 30579.1559 -67671.5889 297.7752 -67456.3550 -67451.5367 299.7533 197.8409 231.4704 456633.7400 24.1529 23.2440 PRESSURE: 492850 55.0882 -10.6298 164.678 499.174 371.603 209.771 189.618 425.243 670.653 GPRESSURE: 492850 99.9166 41.8792 266.09 515.631 377.038 81.1842 190.917 454.326 738.49 PRESSAVG: 492850 21.4255 -181.621 6.12451 236.378 41.5686 -18.6735 72.6993 274.45 -35.4939 GPRESSAVG: 492850 24.6991 -170.335 18.9743 236.534 37.9009 -23.4663 69.6528 273.315 -27.1023 ENERGY: 492850 2733.8280 12011.0737 6342.0899 250.0179 -122544.6078 1876.3357 714.5901 0.0000 30866.7247 -67749.9478 300.5755 -67532.8136 -67531.2085 299.8574 365.7814 405.1482 456170.0759 9.1667 11.8326 TCL: membrane dimensions at step 241900: {16.3943537893 -15.2675067484} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 20644 21124 23266 23800 24538 25804 26533 27235 27940 28144 28861 30702 30867 30945 34717 36600 36642 40486 40810 40900 41395 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19834 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 30885 32807 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38761 38833 39643 39694 39895 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 241900 PRESSURE: 492900 7.41588 161.114 122.838 348.817 64.5615 299.122 26.3658 213.45 167.309 GPRESSURE: 492900 97.1718 118.23 180.46 127.154 13.0809 340.509 67.9062 48.4618 189.539 PRESSAVG: 492900 -22.9015 -6.23573 99.5933 365.671 23.2764 278.63 20.6561 304.967 12.5786 GPRESSAVG: 492900 -23.1254 -27.2791 86.937 376.197 22.1467 283.923 23.6178 300.241 12.5257 ENERGY: 492900 2699.8992 12070.5201 6320.5853 245.3398 -122792.1582 1987.6347 739.6251 0.0000 30853.0646 -67875.4894 300.4425 -67658.3931 -67655.8480 299.6595 79.7622 99.9307 455984.6295 4.3178 3.8490 PRESSURE: 492950 -165.717 307.427 -33.2239 -71.4492 -239.101 -112.32 137.501 -423.371 -539.251 GPRESSURE: 492950 -203.713 260.44 26.0253 -101.081 -147.038 -147.437 121.823 -417.569 -603.6 PRESSAVG: 492950 -1.37276 144.836 -71.1981 48.2661 -45.9232 92.154 -40.6614 -127.307 28.9951 GPRESSAVG: 492950 1.87654 147.298 -67.3257 43.0511 -40.4358 79.5301 -42.6386 -110.874 29.0784 ENERGY: 492950 2739.8433 12062.0718 6353.5007 246.9146 -122250.6122 1648.6158 735.6168 0.0000 30783.0079 -67681.0412 299.7603 -67463.4565 -67465.1303 299.8837 -314.6893 -318.1167 456417.6717 -6.1003 -3.1603 TCL: membrane dimensions at step 242000: {16.4376777513 -15.315982429} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 20644 20818 21124 23266 23800 24538 25804 26533 27235 27940 28144 28861 30702 30867 30945 32819 34717 36642 40810 40900 41395 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4897 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15792 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38833 39643 39694 39895 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 242000 WRITING COORDINATES TO DCD FILE AT STEP 493000 WRITING COORDINATES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 493000 219.886 552.651 -168.133 78.6352 -162.463 -55.1779 240.847 -476.255 -809.806 GPRESSURE: 493000 207.661 528.445 -244.758 164.084 -168.991 53.0852 256.814 -393.619 -686.189 PRESSAVG: 493000 11.7279 243.674 22.917 -217.43 -69.7422 175.389 311.089 -191.983 5.97757 GPRESSAVG: 493000 12.4012 245.977 21.6622 -215.241 -66.9613 187.315 307.011 -201.479 -1.5705 TIMING: 493000 CPU: 6805.29, 0.0282909/step Wall: 6805.29, 0.0282909/step, 0.0707272 hours remaining, 89302 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 493000 2791.7905 12019.2551 6313.7051 232.0370 -122271.8109 1806.2897 724.5000 0.0000 30765.8761 -67618.3575 299.5935 -67401.1077 -67401.3815 300.1079 -250.7943 -215.8395 456623.8580 -17.3456 -18.7102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 493000 PRESSURE: 493050 438.124 51.0507 -332.133 -131.425 302.74 177.876 195.889 69.0837 405.646 GPRESSURE: 493050 482.555 40.5612 -356.585 -175.373 356.671 88.6516 242.835 28.2028 388.279 PRESSAVG: 493050 -63.2887 214.001 -375.976 -123.358 39.4181 248.962 148.655 -70.1695 57.3981 GPRESSAVG: 493050 -66.8096 210.866 -371.593 -122.139 34.3326 249.13 150.386 -69.5775 68.7932 ENERGY: 493050 2666.9294 12046.8539 6352.2443 246.4975 -122386.6528 1855.6300 742.1687 0.0000 30867.0483 -67609.2807 300.5787 -67390.1340 -67396.8831 299.8206 382.1698 409.1683 455821.2547 11.1758 12.1054 TCL: membrane dimensions at step 242100: {16.4387997606 -15.3201403558} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5179 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 20644 20818 21124 23266 23800 24538 25804 26533 26593 27235 27940 28144 28291 28861 30702 30867 30945 34717 36642 40810 40900 41395 41710 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 15066 15249 15288 15387 15396 15792 15825 16026 16068 16077 19030 19060 19123 19333 19357 19450 19633 19678 19693 19834 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38761 38833 39643 39694 39895 44884 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 242100 PRESSURE: 493100 -60.8981 316.693 -198.993 556.54 -91.8036 -248.967 82.7503 -9.15692 -158.605 GPRESSURE: 493100 -27.4098 244.555 -226.07 531.442 64.2485 -153.771 57.2134 97.8389 -299.564 PRESSAVG: 493100 -3.40155 64.3809 -521.94 91.6356 30.0209 30.6984 -109.308 143.001 26.464 GPRESSAVG: 493100 -0.693502 54.0072 -536.863 85.3592 40.243 33.6266 -106.278 134.783 15.9261 ENERGY: 493100 2821.0546 12026.2857 6316.5032 230.7107 -122250.6584 1675.9120 717.6220 0.0000 30737.1196 -67725.4507 299.3135 -67510.1292 -67500.9038 299.3968 -103.7689 -87.5750 456294.6833 17.6944 18.4919 PRESSURE: 493150 135.357 -133.175 -264.589 146.137 168.552 343.439 -475.809 748.692 -160.061 GPRESSURE: 493150 177.792 -154.099 -37.0263 275.155 135.762 279.564 -353.276 753.14 -73.7811 PRESSAVG: 493150 122.664 -85.472 -313.738 230.705 -57.2977 32.4438 -322.24 358.683 -71.4412 GPRESSAVG: 493150 115.952 -75.1009 -291.683 226.75 -67.757 39.6604 -317.031 361.227 -56.0274 ENERGY: 493150 2803.0109 11848.2048 6348.2492 239.4125 -122293.0592 1673.5496 700.4582 0.0000 30793.2250 -67886.9490 299.8598 -67670.4008 -67669.2774 298.6916 47.9494 79.9243 456384.2288 -2.0249 -2.6108 TCL: membrane dimensions at step 242200: {16.4191817983 -15.2997437006} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15882 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20485 20644 20818 21124 23266 23800 24538 25804 26593 27763 27940 28144 28291 28861 30702 30945 34717 36642 40810 40873 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5200 5608 5662 9855 9906 9939 10188 10350 10434 10461 10596 10698 10818 15066 15249 15288 15387 15396 15471 15825 15849 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19609 19633 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38677 38761 39643 39694 39895 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 242200 PRESSURE: 493200 218.553 -214.477 604.492 -113.211 222.236 -92.7646 -10.7185 229.721 101.303 GPRESSURE: 493200 353.979 -231.045 556.936 -85.9169 154.432 -28.5088 -63.2399 167.361 110.73 PRESSAVG: 493200 25.1914 -165.54 292.279 51.0802 -83.4318 -73.2227 -176.238 261.688 91.496 GPRESSAVG: 493200 32.2252 -169.548 280.864 44.0162 -85.4519 -79.4534 -168.598 266.563 78.5347 ENERGY: 493200 2751.5561 12043.3443 6333.8073 247.1376 -122357.7846 1778.1751 716.9943 0.0000 30753.5786 -67733.1912 299.4737 -67514.5901 -67525.8416 299.3101 180.6970 206.3802 456265.6609 11.0852 8.4360 PRESSURE: 493250 -152.571 -733.091 309.044 -671.242 -53.184 590.154 -90.9418 435.471 -807.551 GPRESSURE: 493250 -171.653 -688.535 197.216 -522.355 -91.775 485.222 -30.4422 377.844 -675.854 PRESSAVG: 493250 40.1244 -169.329 477.211 -115.125 -70.5654 82.3572 -17.4988 166.973 -92.2006 GPRESSAVG: 493250 35.297 -169.703 480.609 -110.528 -66.1078 84.5359 -32.6318 163.071 -87.8711 ENERGY: 493250 2786.0333 12063.9458 6361.9006 263.3032 -122226.7633 1683.9650 699.3531 0.0000 30680.6595 -67687.6029 298.7637 -67465.9292 -67485.9465 300.2320 -337.7687 -313.0938 456848.6130 -40.8805 -39.5606 TCL: membrane dimensions at step 242300: {16.4731336367 -15.3429311551} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15882 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20485 20644 20818 21124 23266 23800 24538 25804 27763 27940 28144 28291 28861 30702 30867 30945 34717 40810 40900 41395 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 5200 5608 5662 9855 9906 9939 10188 10350 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19234 19333 19357 19411 19450 19609 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37399 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38761 39643 39694 39895 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 242300 PRESSURE: 493300 203.491 -58.4949 131.671 -53.6095 -442.814 -31.0154 103.615 -370.338 349.692 GPRESSURE: 493300 229.642 -104.997 61.6881 -180.9 -327.977 -62.5073 36.6464 -122.148 318.786 PRESSAVG: 493300 -20.6752 -204.459 458.594 -130.77 -6.68045 105.117 282.343 -200.913 26.0225 GPRESSAVG: 493300 -13.3895 -208.152 460.535 -123.586 -6.94897 106.269 286.354 -195.922 21.1298 ENERGY: 493300 2744.6846 11998.9742 6302.7205 244.8842 -122153.3507 1586.6572 687.9458 0.0000 30756.0474 -67831.4367 299.4978 -67618.6599 -67603.9212 299.7453 36.7898 73.4836 456557.1772 -0.4444 0.2638 PRESSURE: 493350 -308.352 -75.2863 -30.2712 -132.895 -461.92 162.849 292.191 -256.237 -565.694 GPRESSURE: 493350 -385.95 -125.539 -72.5193 -221.964 -373.752 140.488 260.029 -241.537 -503.147 PRESSAVG: 493350 -8.05196 18.2655 30.2649 10.9451 -65.803 155.278 259.924 -197.31 -28.8291 GPRESSAVG: 493350 -16.2451 15.375 12.5964 1.97261 -56.2455 158.133 253.279 -192.312 -22.8683 ENERGY: 493350 2819.2775 11917.4436 6386.3147 248.5041 -122222.5294 1535.4812 717.4265 0.0000 30851.3471 -67746.7347 300.4258 -67530.5588 -67533.1281 299.3679 -445.3218 -420.9495 456379.3021 -34.2280 -31.7863 TCL: membrane dimensions at step 242400: {16.4770604338 -15.3783205938} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20485 20644 20818 21124 23266 23800 24538 25804 26533 26593 27235 27763 28144 28159 28291 28861 30702 30867 30945 34717 36600 36642 40486 40810 40873 40900 41395 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5200 5608 5662 9855 9906 9939 10188 10350 10434 10461 10590 10596 10680 10698 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19234 19333 19357 19450 19678 19693 19861 20764 21346 22315 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38833 39643 39694 39895 39985 44884 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 242400 PRESSURE: 493400 309.652 -61.3522 1.06676 10.2088 -23.5601 389.429 -43.9592 75.4629 140.644 GPRESSURE: 493400 266.719 -11.2198 104.683 130.467 0.517093 357.802 -18.6952 12.876 230.59 PRESSAVG: 493400 -70.0699 23.8924 -63.548 18.2933 77.4191 390.294 30.1914 -34.2615 -17.1736 GPRESSAVG: 493400 -73.8437 27.7657 -57.5787 19.3344 79.697 387.237 31.8492 -50.6681 -14.5637 ENERGY: 493400 2814.5831 11935.5381 6432.2620 244.6651 -122295.7479 1768.4206 715.2863 0.0000 30578.5025 -67806.4902 297.7689 -67586.4534 -67599.8197 299.6311 142.2453 165.9420 456783.3150 -3.2748 -2.9035 PRESSURE: 493450 -298.003 52.5617 137.177 11.5368 -477.001 162.313 -220.654 415.203 -346.27 GPRESSURE: 493450 -94.3656 87.8206 179.616 78.3025 -554.219 290.896 -293.665 512.206 -417.121 PRESSAVG: 493450 6.71726 -4.56473 197.646 28.4241 -37.7417 543.486 -9.03042 479.199 -20.2858 GPRESSAVG: 493450 9.90486 -10.7571 194.2 30.326 -44.0461 547.39 -1.47811 482.163 -19.1604 ENERGY: 493450 2889.1821 11954.3051 6314.8112 252.8314 -122242.4460 1609.9809 726.3316 0.0000 30741.6343 -67753.3693 299.3574 -67537.9670 -67534.2843 298.8692 -373.7581 -355.2354 456553.4695 -17.1034 -17.7672 TCL: membrane dimensions at step 242500: {16.4809234752 -15.3650343552} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20209 20485 20644 20818 21124 23266 23800 24538 25804 26533 26593 27235 27763 27940 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40900 41395 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5200 5587 5608 5662 9855 9906 9939 10188 10350 10434 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15792 15825 16026 16068 16077 19030 19060 19123 19234 19333 19357 19411 19609 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 30885 32807 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38497 38644 38671 38677 38833 39643 39694 39895 44884 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 242500 PRESSURE: 493500 -236.302 57.2569 73.9256 39.9677 388.812 -126.842 -203.573 254.306 50.8515 GPRESSURE: 493500 -132.443 223.141 21.1577 11.1987 302.577 -271.782 -129.79 187.556 88.0941 PRESSAVG: 493500 1.61026 137.321 78.3137 124.561 68.9718 -54.7352 -263.252 304.567 -50.6227 GPRESSAVG: 493500 -0.557414 143.168 76.2308 114.955 66.9444 -54.6837 -264.098 307.697 -45.324 TIMING: 493500 CPU: 6819.3, 0.0280328/step Wall: 6819.3, 0.0280328/step, 0.0661885 hours remaining, 89089 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 493500 2717.5041 11962.1701 6305.4852 252.1723 -122384.4781 1862.3976 704.9336 0.0000 30827.7566 -67752.0585 300.1961 -67535.9145 -67536.1019 298.7778 67.7870 86.0759 456188.1644 6.6531 7.0210 PRESSURE: 493550 56.2889 329.388 -357.868 308.737 -606.554 -450.25 -254.635 -274.168 -492.863 GPRESSURE: 493550 29.108 216.127 -303.655 234.183 -584.439 -347.461 -295.247 -339.094 -461.874 PRESSAVG: 493550 -7.3428 234.037 82.9588 212.736 -155.334 -392.288 -11.4059 -83.4103 50.1987 GPRESSAVG: 493550 -7.39573 231.869 93.2148 217.945 -156.011 -390.377 -19.0437 -90.2687 51.5935 ENERGY: 493550 2755.7356 12177.5738 6340.0906 247.2941 -122124.8029 1642.6605 725.1574 0.0000 30509.9379 -67726.3531 297.1012 -67510.6480 -67507.7161 299.1388 -347.7095 -339.0682 456959.6998 -37.4925 -37.2711 TCL: membrane dimensions at step 242600: {16.5234462804 -15.3711740969} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15462 15633 15804 16086 16215 16221 16242 19126 19132 19300 19342 19711 19792 19981 20071 20209 20485 20644 20818 21124 23266 23800 24538 25804 26533 26593 27235 27763 28144 28291 28861 30702 30945 34717 36600 36642 40486 40810 40873 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4654 4681 4771 4855 5200 5608 5662 6058 9855 9906 9939 10188 10350 10434 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15825 15849 16026 16068 16077 19030 19060 19123 19234 19333 19357 19411 19450 19609 19678 19693 19834 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38497 38644 38671 38677 39211 39643 39694 39895 43858 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 242600 PRESSURE: 493600 -556.363 283.347 54.8917 263.308 -23.4056 76.9762 114.822 21.6095 526.655 GPRESSURE: 493600 -410.307 366.518 90.7162 323.583 42.3095 123.632 74.1701 32.8017 333.223 PRESSAVG: 493600 -36.8599 92.952 20.1467 84.2441 -111.555 -229.049 110.319 -243.412 -14.322 GPRESSAVG: 493600 -35.0333 94.7093 5.85191 74.9126 -106.371 -235.505 117.831 -233.321 -18.2601 ENERGY: 493600 2759.0906 12043.3438 6369.5093 254.9913 -122212.7665 1663.2614 726.0060 0.0000 30688.8553 -67707.7088 298.8435 -67492.6159 -67486.1035 299.8018 -17.7045 -11.5915 456605.0875 -54.2455 -53.2214 PRESSURE: 493650 100.056 -286.454 247.057 -273.763 109.168 -76.6632 184.689 -153.993 -300.336 GPRESSURE: 493650 129.318 -138.235 154.93 -146.865 153.273 -209.538 306.69 -137.661 -230.433 PRESSAVG: 493650 -14.5493 120.406 123.423 105.216 48.6447 -71.0921 118.993 -124.418 2.2805 GPRESSAVG: 493650 -11.9893 113.199 126.293 113.372 46.78 -66.5275 121.752 -118.929 4.39594 ENERGY: 493650 2713.8840 11986.9938 6351.9832 262.0077 -122317.0318 1719.4654 707.2285 0.0000 30722.9848 -67852.4844 299.1758 -67638.3624 -67628.0182 299.1464 -30.3705 17.3860 456345.1719 12.1253 13.0622 TCL: membrane dimensions at step 242700: {16.5109224049 -15.4095537362} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5086 5179 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 11181 14982 15162 15264 15345 15633 15804 15882 15924 16086 16215 16221 16242 19126 19132 19300 19342 19711 19792 19981 20071 20209 20485 20644 20818 21124 23266 23800 24538 25804 26533 26977 27235 27763 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40900 41395 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5200 5608 5662 6058 9855 9906 9939 10188 10350 10434 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19234 19333 19357 19411 19450 19609 19678 19693 19834 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38833 39211 39643 39694 39895 43858 44884 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 242700 PRESSURE: 493700 2.69973 -345.256 218.831 -71.0514 -190.193 15.5888 -42.618 63.8785 -287.311 GPRESSURE: 493700 2.30767 -268.422 220.184 -123.591 -156.807 145.92 -14.9033 112.151 -201.339 PRESSAVG: 493700 -52.1516 -120.944 279.395 23.8594 -27.8942 209.923 96.3432 215.376 23.315 GPRESSAVG: 493700 -58.1091 -118.182 282.995 16.5541 -26.0132 207.667 86.2326 211.797 28.6231 ENERGY: 493700 2770.9279 12029.3468 6353.9411 257.1399 -122437.2740 1621.5090 714.1188 0.0000 30855.3598 -67834.9306 300.4649 -67622.4083 -67611.7287 299.7944 -158.2681 -118.6127 456714.8093 -18.9103 -18.4997 PRESSURE: 493750 -206.586 -289.292 69.1373 90.2446 -310.697 -90.674 0.641806 -167.655 28.696 GPRESSURE: 493750 -141.565 -257.923 178.826 71.0844 -186.307 -98.3939 -8.04978 -22.7964 -81.7707 PRESSAVG: 493750 -88.3929 -303.419 228.562 25.5319 44.3993 122.348 17.9712 111.168 45.7911 GPRESSAVG: 493750 -77.5739 -311.348 217.806 28.9339 40.6257 118.407 14.3991 110.15 42.3824 ENERGY: 493750 2775.3519 12031.2442 6326.8499 248.6858 -122225.2476 1588.5662 694.2410 0.0000 30600.1912 -67960.1174 297.9801 -67742.9251 -67749.1250 299.1856 -162.8622 -136.5475 455852.7302 0.5992 1.8114 TCL: membrane dimensions at step 242800: {16.548772571 -15.3737171122} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 11181 14982 15162 15264 15345 15633 15804 15882 15924 16086 16215 16221 16242 19126 19132 19300 19342 19711 19792 19981 20071 20209 20485 20644 20818 21124 23266 23800 24538 25804 26533 26977 27763 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40873 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4654 4681 4771 4777 4855 5068 5200 5608 5662 9855 9876 9906 9939 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19234 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38833 38914 39643 39895 43858 44884 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 242800 PRESSURE: 493800 176.128 194.82 -306.36 223.566 -358.883 56.5686 50.3908 46.6736 -576.277 GPRESSURE: 493800 190.117 -6.23914 -300.916 212.345 -336.276 -77.9167 250.028 -73.9151 -549.556 PRESSAVG: 493800 2.21813 -121.407 41.1017 74.1402 6.41849 61.9104 148.612 -24.7965 -58.7053 GPRESSAVG: 493800 -13.7339 -119.629 52.8628 70.2232 15.3305 61.6378 159.599 -17.4619 -57.4633 ENERGY: 493800 2748.4339 12068.8272 6327.8217 254.6767 -122531.4608 1793.1651 718.7073 0.0000 30585.4351 -68034.3937 297.8364 -67815.8371 -67829.4264 299.5651 -253.0107 -231.9052 456156.3638 -16.6895 -18.6222 PRESSURE: 493850 32.4219 -154.266 -12.672 -364.796 -217.342 -243.306 413.863 -144.666 -135.187 GPRESSURE: 493850 74.5681 -105.027 33.716 -249 -188.663 -283.289 343.367 -94.2606 -83.9377 PRESSAVG: 493850 42.3691 122.091 -358.461 7.56358 4.20437 -2.88767 112.002 -1.35982 -127.352 GPRESSAVG: 493850 46.5226 131.626 -360.821 1.27516 -5.17119 -5.65069 109.202 -4.94388 -121.803 ENERGY: 493850 2664.1853 11897.8566 6345.7657 269.0447 -122194.8505 1676.7834 713.9642 0.0000 30656.2043 -67971.0463 298.5255 -67755.2872 -67761.7309 298.5371 -106.7024 -66.0108 456094.1906 -26.9263 -26.8172 TCL: membrane dimensions at step 242900: {16.542747548 -15.3938711405} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15882 15924 16086 16215 16221 16242 19126 19132 19300 19342 19711 19792 19981 20071 20209 20485 20644 20818 21124 23266 23800 24538 25804 26533 26593 26977 27235 27763 27940 28144 28291 28861 30702 30867 30945 32819 34717 36600 36642 40810 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4996 5200 5608 5662 9855 9876 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19234 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38233 38497 38644 38671 38677 38833 39643 39694 39895 43858 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 242900 PRESSURE: 493900 111.298 251.96 -263.108 331.216 39.7238 256.848 -143.944 320.883 -234.991 GPRESSURE: 493900 180.043 150.267 -305.418 342.175 71.6555 171.686 -110.373 334.733 -263.291 PRESSAVG: 493900 67.2232 66.73 -273.581 -6.64105 26.2819 95.3913 -3.18734 166.113 26.5299 GPRESSAVG: 493900 67.9513 57.1192 -273.526 4.52399 33.0133 98.1993 -13.0419 174.758 17.2077 ENERGY: 493900 2665.0589 11990.3377 6305.0105 265.8381 -122213.6939 1587.2846 696.9564 0.0000 30768.7154 -67934.4922 299.6211 -67720.4263 -67723.0110 298.6620 -27.9897 -3.8641 456311.5237 40.0116 39.3907 PRESSURE: 493950 511.466 -252.019 237.288 102.209 103.632 506.962 222.999 420.222 -47.6617 GPRESSURE: 493950 488.904 -255.556 132.525 140.896 60.8274 479.412 292.842 185.076 93.8701 PRESSAVG: 493950 107.071 -114.285 21.7212 129.203 7.00986 176.711 20.4815 177.742 -68.8076 GPRESSAVG: 493950 105.281 -108.463 27.2502 118.92 5.07112 175.029 17.1102 165.839 -65.7866 ENERGY: 493950 2773.0987 11976.2513 6341.2975 249.2218 -122429.2693 1793.6144 729.4639 0.0000 30832.2695 -67734.0522 300.2400 -67521.1915 -67517.7840 299.6616 189.1455 214.5337 456013.4964 15.0912 14.8552 TCL: membrane dimensions at step 243000: {16.5661426807 -15.4117888609} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 20644 21124 23266 23800 24538 25804 26593 26977 27235 27763 28144 28861 30702 30945 32819 34717 36600 36642 40810 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5200 5608 5662 6058 9855 9906 9939 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38833 39211 39643 39895 39985 43858 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 243000 WRITING COORDINATES TO DCD FILE AT STEP 494000 WRITING COORDINATES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 494000 -254.713 -307.319 -22.8595 -165.395 76.4961 86.2695 129.228 -67.7889 -162.043 GPRESSURE: 494000 -236.728 -186.217 -53.4459 -167.981 124.31 87.4071 -34.3443 11.3413 -121.429 PRESSAVG: 494000 32.1083 -255.622 50.7526 10.0082 -106.974 200.183 51.035 52.4203 30.3079 GPRESSAVG: 494000 27.8058 -248.426 48.5435 13.9606 -117.286 204.509 51.4374 59.7886 38.9196 TIMING: 494000 CPU: 6833.42, 0.0282413/step Wall: 6833.42, 0.0282413/step, 0.0627585 hours remaining, 89299 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 494000 2737.2835 12071.5832 6310.3775 252.4599 -122152.8963 1576.6703 722.9985 0.0000 30705.7939 -67775.7294 299.0084 -67560.4735 -67565.7126 299.8495 -113.4200 -77.9490 456401.2939 -14.8526 -16.8534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 494000 PRESSURE: 494050 469.378 256.887 184.021 126.155 462.502 44.3199 389.283 -134.657 2.85224 GPRESSURE: 494050 499.575 258.411 195.54 71.4683 533.775 -49.3626 305.527 -117.751 -15.446 PRESSAVG: 494050 36.2818 -85.4006 -215.386 -54.7846 59.7477 -24.826 48.612 -141.154 23.0075 GPRESSAVG: 494050 38.8238 -97.528 -214.422 -52.1794 69.7232 -24.0412 49.7626 -139.793 11.3255 ENERGY: 494050 2778.7021 12039.5535 6282.1550 270.6721 -122316.8117 1738.6108 722.5010 0.0000 30763.2506 -67721.3666 299.5679 -67505.5998 -67513.3952 299.2294 311.5776 339.3015 455917.9277 39.6790 39.9575 TCL: membrane dimensions at step 243100: {16.6271446939 -15.3937546199} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 20644 21124 23266 23800 24538 25804 26533 26593 26977 27235 27763 27940 28144 28291 28861 30945 32819 34717 36600 36642 40486 40810 40873 40900 40939 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 5200 5608 5662 6058 9855 9906 9939 9945 10320 10350 10434 10461 10545 10590 10596 10680 10698 10818 10821 15066 15093 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19357 19411 19450 19609 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38833 38914 39211 39643 39895 39985 43858 44884 44917 45094 45217 45250 45439 TCL: Reassign waters to push at step: 243100 PRESSURE: 494100 -254.166 459.874 -144.362 101.631 -444.786 -175.017 -263.102 -208.048 -132.176 GPRESSURE: 494100 -348.33 520.193 -111.442 37.7076 -232.384 -177.152 -140.91 -124.031 -175.347 PRESSAVG: 494100 -27.2864 184.667 -22.9399 -95.8231 28.5314 -181.494 14.1233 -341.978 -0.813735 GPRESSAVG: 494100 -34.5641 189.612 -25.7255 -112.686 35.4303 -180.543 16.4656 -333.998 10.0531 ENERGY: 494100 2763.6307 12028.4614 6322.1276 210.6082 -121949.3182 1365.2876 727.2012 0.0000 30811.6449 -67720.3566 300.0392 -67506.3197 -67503.3572 299.0956 -277.0426 -252.0204 456498.0607 0.1438 3.6397 PRESSURE: 494150 37.4581 -44.1661 752.481 -161.198 -2.1077 380.207 207.078 535.352 546.279 GPRESSURE: 494150 110.571 60.1571 658.064 -1.28214 29.9903 204.741 389.75 415.734 540.997 PRESSAVG: 494150 -11.9871 272.576 408.931 -14.1422 3.08755 -44.2381 23.052 19.3337 -49.0921 GPRESSAVG: 494150 -3.94169 267.396 409.082 2.00708 -4.67937 -48.6355 26.3423 8.36519 -43.7956 ENERGY: 494150 2840.8522 11968.7018 6276.4820 234.0587 -122401.9691 1817.6543 720.8225 0.0000 30795.8493 -67747.5482 299.8854 -67534.0416 -67527.9225 299.1093 193.8766 227.1861 455314.3296 -19.3305 -17.4722 TCL: membrane dimensions at step 243200: {16.6304173318 -15.403012296} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16242 19126 19132 19300 19342 19711 19792 19981 20071 20209 20485 20644 21124 23266 23800 24538 25804 26533 26593 26977 27235 27763 27940 28144 28159 28291 28861 30867 30945 32819 34717 36600 36642 40486 40810 40873 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 5200 5608 5662 9855 9906 9939 10188 10320 10350 10434 10461 10596 10680 10698 10818 10821 15066 15093 15249 15288 15387 15396 15471 15825 16026 16068 19030 19060 19333 19357 19411 19450 19609 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38833 38914 39643 39694 39895 43858 44884 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 243200 PRESSURE: 494200 -67.4905 54.7477 320.9 156.485 424.745 -263.748 -333.808 67.4415 -322.011 GPRESSURE: 494200 24.9948 44.6433 77.7814 243.043 211.733 -194.987 -193.148 211.364 -175.728 PRESSAVG: 494200 70.0185 35.1212 548.88 41.1262 3.74695 54.3308 -43.4265 288.247 45.9506 GPRESSAVG: 494200 74.8564 36.9783 551.813 39.9226 -2.23597 73.6685 -36.4703 285.993 48.2976 ENERGY: 494200 2702.8154 11962.1523 6285.7348 265.3184 -122282.0500 1785.5255 745.6222 0.0000 30856.6709 -67678.2106 300.4776 -67467.4492 -67452.7991 299.5347 11.7479 20.3332 455629.8684 39.9053 40.3060 PRESSURE: 494250 -401.507 -408.857 196.761 -189.574 -294.168 -253.465 -52.925 -40.1489 -381.357 GPRESSURE: 494250 -442.818 -365.159 275.819 -200.203 -228.338 -326.193 -28.0555 -65.286 -321.22 PRESSAVG: 494250 -4.91528 -169.762 404.072 5.82466 -26.5869 -137.705 -63.7511 126.38 -25.7279 GPRESSAVG: 494250 -9.26953 -163.275 394.08 -2.37115 -15.917 -141.873 -69.281 127.886 -26.8315 ENERGY: 494250 2810.5390 11979.1918 6317.4881 255.6372 -122439.6351 1844.0926 711.8176 0.0000 30682.7616 -67838.1073 298.7841 -67623.5646 -67619.2731 300.7338 -359.0106 -330.7921 456104.7596 -19.0767 -17.3394 TCL: membrane dimensions at step 243300: {16.6283897591 -15.3767645267} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 14982 15162 15240 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20485 20644 21124 22084 23266 23452 23800 24538 25804 26533 26593 26977 27235 27397 27763 27940 28144 28291 28861 30867 30945 32819 34717 36600 36642 40486 40810 40873 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5200 5608 5662 9855 9906 9939 9945 10188 10350 10434 10461 10590 10596 10680 10698 10818 15066 15093 15249 15288 15387 15396 15471 15825 16026 16068 19030 19060 19333 19357 19411 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37399 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38833 38914 39643 39895 43858 44884 44917 45094 45217 45439 46924 TCL: Reassign waters to push at step: 243300 PRESSURE: 494300 -557.207 -82.4646 -69.6438 8.55826 -786.493 -41.3668 117.268 -166.167 -412.791 GPRESSURE: 494300 -563.398 -106.974 -88.6881 33.6635 -789.526 -16.6447 193.496 -232 -379.125 PRESSAVG: 494300 21.9685 -149.634 85.0574 29.8637 -1.8354 -118.229 102.03 -39.9958 14.6766 GPRESSAVG: 494300 24.8847 -156.95 88.0004 26.0816 -8.98171 -125.745 102.602 -27.5105 15.8875 ENERGY: 494300 2845.2901 12030.5069 6330.3050 248.0581 -122098.0230 1590.6727 724.6546 0.0000 30584.5071 -67744.0286 297.8274 -67525.0181 -67539.8879 299.8942 -585.4974 -577.3497 456503.9231 11.6032 10.5968 PRESSURE: 494350 64.5005 -80.8846 10.8841 -107.794 220.773 257.575 267.346 2.99954 456.969 GPRESSURE: 494350 73.413 20.7227 -90.7877 -152.464 151.878 195.144 326.579 148.354 602.283 PRESSAVG: 494350 47.1302 -178.783 -234.258 -140.894 -26.4667 234.556 24.3002 -40.7168 37.2051 GPRESSAVG: 494350 51.3686 -184.153 -240.176 -129.445 -25.4604 235.383 27.3039 -49.3693 31.874 ENERGY: 494350 2710.1173 12140.0419 6271.6411 246.9071 -122160.6988 1751.6395 731.0232 0.0000 30577.9763 -67731.3522 297.7638 -67514.0750 -67521.6834 298.9902 247.4141 275.8579 456811.0200 19.2895 19.2607 TCL: membrane dimensions at step 243400: {16.5991002101 -15.2858111472} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 14982 15162 15240 15264 15345 15633 15804 15882 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20209 20485 20644 21124 23266 23452 23800 24538 25804 26533 26977 27235 27397 27763 27940 28144 28291 28861 30702 30867 30945 32819 34717 36600 36642 40810 40873 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4996 5068 5200 5608 5662 9855 9876 9906 9939 9945 10188 10350 10434 10461 10545 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15717 15825 15849 16026 16068 19030 19060 19333 19357 19411 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38671 38677 38761 39643 39895 39985 43858 44884 44917 45094 45217 45253 45439 46924 TCL: Reassign waters to push at step: 243400 PRESSURE: 494400 247.4 -82.8429 -243.705 -211.064 23.7479 -235.214 -42.7263 -318.631 -336.942 GPRESSURE: 494400 403.064 -192.112 -205.311 -239.649 -31.6281 -218.974 -14.3051 -280.912 -346.012 PRESSAVG: 494400 5.27642 -65.2225 -243.303 -148.188 -62.9311 -136.944 -22.0485 -242.396 44.1242 GPRESSAVG: 494400 1.50148 -63.6425 -244.203 -153.332 -64.7834 -144.069 -14.8684 -234.218 48.3507 ENERGY: 494400 2722.6154 12019.1970 6293.8299 243.3722 -122283.1126 1746.8006 733.0648 0.0000 30779.7728 -67744.4598 299.7288 -67532.2344 -67521.6480 299.3876 -21.9315 8.4747 456478.0810 -4.5102 -4.9770 PRESSURE: 494450 -176.881 -44.0511 -250.694 -57.4598 -198.351 140.957 48.0917 274.806 -219.548 GPRESSURE: 494450 -64.5311 33.0999 -317.672 11.1814 -175.659 170.545 -16.9675 241.168 -277.221 PRESSAVG: 494450 27.22 -76.5446 -174.391 -158.231 -16.1094 -127.188 32.8214 -149.617 -59.6108 GPRESSAVG: 494450 35.3542 -81.9477 -176.837 -150.448 -6.97179 -118.529 24.6027 -153.774 -73.9903 ENERGY: 494450 2759.4808 11998.1383 6262.9201 246.9247 -122188.4153 1541.2575 713.5924 0.0000 30960.6289 -67705.4726 301.4900 -67488.2320 -67494.2693 300.1272 -198.2602 -172.4702 456601.3325 -16.1667 -15.2026 TCL: membrane dimensions at step 243500: {16.5980450298 -15.1952390208} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20485 20644 21124 23266 23452 23800 24538 25804 26533 26977 27397 27763 27940 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40900 41395 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 4867 5068 5200 5608 5662 9855 9906 9939 10188 10350 10434 10545 10596 10680 10698 10818 15066 15249 15288 15387 15396 15717 15825 15849 16026 16068 19030 19060 19333 19357 19411 19678 19693 19861 20764 21346 22315 22462 23392 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 38086 38233 38497 38644 38671 38677 38761 38833 39643 39895 39985 43858 44917 45094 45217 45250 45253 45439 46924 TCL: Reassign waters to push at step: 243500 PRESSURE: 494500 -97.6299 -142.143 -109.707 -333.789 -214.62 -195.486 -35.7659 45.5689 -664.472 GPRESSURE: 494500 -82.223 -86.8334 17.2289 -315.866 -163.18 -165.049 20.8729 -48.111 -634.097 PRESSAVG: 494500 58.1377 -35.859 -96.0563 -121.175 50.3972 -148.738 126.768 77.4519 29.5599 GPRESSAVG: 494500 53.4204 -27.3869 -101.972 -131.063 44.8167 -149.252 131.98 74.5927 36.9588 TIMING: 494500 CPU: 6847.53, 0.0282083/step Wall: 6847.53, 0.0282083/step, 0.0587673 hours remaining, 89021 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 494500 2784.0850 11867.6685 6311.8335 245.9109 -122509.4807 1887.4076 723.2576 0.0000 30938.6059 -67750.7118 301.2755 -67540.7464 -67518.2656 299.5663 -325.5739 -293.1665 456629.9473 46.0316 45.0653 PRESSURE: 494550 285.847 -81.7268 329.079 11.8206 424.582 -268.729 275.702 -66.9698 267.301 GPRESSURE: 494550 360.19 -94.8032 306.283 -70.7895 462.695 -233.104 151.499 -101.079 209.876 PRESSAVG: 494550 -134.196 -133.793 144.318 -213.732 69.2852 -212.376 108.535 -13.8015 -84.441 GPRESSAVG: 494550 -128.523 -142.868 148.713 -202.17 72.695 -210.439 101.92 -10.3318 -87.8014 ENERGY: 494550 2758.9542 12072.7474 6287.1314 245.1333 -122626.6052 2016.0381 704.2385 0.0000 30745.0743 -67797.2879 299.3909 -67579.1601 -67586.2296 300.5795 325.9100 344.2538 456192.6159 -49.7838 -47.8766 TCL: membrane dimensions at step 243600: {16.6247449491 -15.25591075} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5533 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 21124 23266 23800 24538 25804 26533 26593 26977 27235 27397 27763 27940 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40900 41395 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5068 5200 5608 5662 6058 9855 9906 10188 10350 10434 10461 10545 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15825 15849 16026 16068 19030 19060 19333 19357 19411 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37099 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38833 39643 39694 39895 43858 44917 45094 45217 45250 45253 45439 46924 TCL: Reassign waters to push at step: 243600 PRESSURE: 494600 64.6487 -57.5116 -259.815 54.174 -352.16 54.4095 -207.627 315.096 -749.48 GPRESSURE: 494600 60.8807 -164.752 -178.605 69.0282 -322.515 56.5599 -163.873 228.982 -611.518 PRESSAVG: 494600 35.5919 -144.424 184.446 16.8534 -26.5575 -169.844 182.484 36.4023 22.294 GPRESSAVG: 494600 23.7524 -154.99 193.705 17.2279 -23.2572 -169.097 187.352 34.1228 35.0543 ENERGY: 494600 2705.9086 12098.8229 6317.0389 261.3627 -122343.8530 1708.0562 683.1564 0.0000 30915.0812 -67654.4262 301.0464 -67437.8748 -67441.9104 300.1067 -345.6638 -291.0510 456737.7137 10.4428 11.8498 PRESSURE: 494650 -130.299 73.6053 -30.1329 -35.7029 470.458 -42.7724 -90.8593 -121.19 -125.659 GPRESSURE: 494650 -56.4249 6.25531 -30.3855 -11.939 421.948 -114.915 -201.18 -200.011 -75.3842 PRESSAVG: 494650 -14.1373 -33.5414 -105.272 5.29584 -2.32732 -138.897 -99.638 -42.0908 20.6733 GPRESSAVG: 494650 -1.6724 -19.7981 -104.026 -1.35763 -4.15545 -135.251 -113.305 -45.5629 7.14631 ENERGY: 494650 2821.8690 11978.2637 6375.9684 250.4471 -122477.0069 1962.0910 715.7516 0.0000 30676.2556 -67696.3605 298.7208 -67480.8504 -67476.4011 299.7030 71.4998 96.7130 456662.1298 1.4029 0.4395 TCL: membrane dimensions at step 243700: {16.6050017901 -15.2274250374} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 21124 23266 23800 24538 25804 26533 26593 26977 27235 27397 27763 28144 28159 28291 28861 30867 30945 34717 36600 36642 40810 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5068 5200 5608 5662 9855 9906 9939 10188 10350 10434 10461 10545 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15825 15849 16026 16068 19030 19060 19333 19357 19411 19450 19609 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38677 38746 38833 38914 39643 39694 39895 43858 44917 45094 45217 45250 45253 45439 46924 TCL: Reassign waters to push at step: 243700 PRESSURE: 494700 -98.7459 42.1445 -115.303 -128.711 261.324 -80.0548 -274.654 -623.296 527.625 GPRESSURE: 494700 -62.9401 52.9844 -41.482 -186.621 243.356 -59.0506 -192.887 -536.625 560.851 PRESSAVG: 494700 -61.8798 194.917 107.891 1.76363 0.292074 103.85 61.0015 -288.175 2.95074 GPRESSAVG: 494700 -66.1591 190.873 88.6314 -1.93583 -0.538691 104.155 75.1612 -283.644 3.89695 ENERGY: 494700 2760.6864 12035.8631 6311.8327 244.8104 -122433.9484 1829.2441 694.8337 0.0000 30854.5047 -67702.1733 300.4565 -67489.4090 -67479.2792 298.7608 230.0676 247.0891 457180.4475 -19.5457 -20.9336 PRESSURE: 494750 -649.614 -180.558 170.997 -127.398 79.3928 -18.0046 -84.5082 -474.905 -74.0455 GPRESSURE: 494750 -572.853 -333.455 99.6743 56.7138 120.656 35.6354 -50.5234 -384.561 -72.9232 PRESSAVG: 494750 61.48 -13.3172 209.928 -92.4811 -4.64351 199.231 -80.6022 -272.889 -53.4902 GPRESSAVG: 494750 67.5258 -9.72664 213.176 -91.9019 -11.4086 190.147 -67.8152 -269.227 -49.6179 ENERGY: 494750 2789.8901 11961.0792 6393.1996 251.6164 -122077.2754 1525.2143 709.0989 0.0000 30805.9806 -67641.1962 299.9840 -67422.4794 -67434.7415 299.6068 -214.7554 -175.0400 457453.6091 1.1154 2.1664 TCL: membrane dimensions at step 243800: {16.6132226964 -15.2146124491} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 21124 23266 23800 24538 25804 26533 26977 27397 27763 28144 28159 28291 28861 30702 30867 30945 34717 36600 40486 40810 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5068 5200 5608 5662 9855 9906 9939 10188 10350 10434 10461 10545 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15825 16026 16068 19030 19060 19234 19333 19357 19411 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38833 38914 39532 39643 39895 43858 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 243800 PRESSURE: 494800 831.857 -109.961 -131.974 217.379 194.352 11.5076 -51.7267 -156.936 126.68 GPRESSURE: 494800 785.718 -56.8895 -46.8668 282.111 179.802 68.1843 -279.326 -202.86 226.11 PRESSAVG: 494800 69.7397 -163.563 -1.561 9.02253 -48.2434 179.588 -81.7431 -187.299 54.435 GPRESSAVG: 494800 69.6313 -156.415 7.63338 13.3873 -51.8152 195.769 -96.8765 -191.925 53.5604 ENERGY: 494800 2805.1201 11919.1652 6296.9535 234.2728 -122495.8061 1912.4894 696.0787 0.0000 31013.0679 -67618.6585 302.0006 -67404.5289 -67397.1298 299.8471 384.2966 397.2101 456650.3178 25.3104 23.7921 PRESSURE: 494850 -270.365 -207.586 50.2483 30.0812 331.033 -505.015 196.379 -144.978 571.542 GPRESSURE: 494850 -204.883 -307.526 64.3885 22.3108 390.627 -487.799 36.9399 -317.655 519.259 PRESSAVG: 494850 41.2264 -216.845 -243.345 91.0437 67.7969 3.12735 -82.0803 99.5161 1.62443 GPRESSAVG: 494850 32.8162 -223.805 -249.501 87.1685 69.5487 -8.81448 -83.65 92.2814 11.077 ENERGY: 494850 2741.6786 12101.8264 6250.3564 237.3935 -122458.6494 1834.8711 712.0235 0.0000 30948.6340 -67631.8659 301.3732 -67415.9557 -67414.2155 300.7645 210.7366 235.0010 456500.0761 36.8826 37.8139 TCL: membrane dimensions at step 243900: {16.6171640861 -15.18810517} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20485 20818 21124 23266 23800 24538 25804 26533 27235 27397 27763 28144 28159 28291 28861 30867 30945 32819 34717 36600 36642 40810 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4867 5068 5200 5608 5662 9855 9906 10188 10350 10434 10461 10545 10590 10596 10680 10698 10818 15066 15093 15249 15288 15387 15396 15825 16026 16068 19030 19060 19234 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38761 38833 38914 39532 39643 39895 39985 43858 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 243900 PRESSURE: 494900 -7.64208 199.692 -288.121 263.26 223.068 -546.557 -86.9315 -95.0557 256.173 GPRESSURE: 494900 11.9861 -44.7336 -214.902 257.207 244.834 -427.808 -82.7087 -187.852 276.621 PRESSAVG: 494900 61.883 -260.605 -202.436 -120.252 -79.8575 -551.263 54.9045 -152.769 4.01758 GPRESSAVG: 494900 64.2404 -268.646 -204.621 -129.835 -76.1256 -532.436 59.7437 -163.098 -4.04317 ENERGY: 494900 2706.3596 12107.3040 6326.7696 263.4698 -122373.6907 1791.4130 702.5745 0.0000 30684.7030 -67791.0973 298.8030 -67573.0870 -67579.5437 300.0076 157.1996 177.8136 456390.6550 -4.6523 -5.3094 PRESSURE: 494950 327.396 45.9093 -102.213 145.578 105.905 -336.403 -218.078 -119.342 208.937 GPRESSURE: 494950 268.254 232.15 -245.854 248.373 187.755 -370.157 -203.167 -175.704 289.258 PRESSAVG: 494950 60.5122 -50.7431 -230.531 -23.5934 -47.6277 -357.899 -178.943 -24.386 28.6525 GPRESSAVG: 494950 67.7515 -36.9158 -236.856 -21.9157 -50.9094 -365.881 -179.893 -7.59118 33.1195 ENERGY: 494950 2689.5598 11992.5373 6273.4931 238.0459 -122418.6728 1932.1578 696.4131 0.0000 30912.1811 -67684.2847 301.0182 -67470.2431 -67465.9353 299.3231 214.0793 248.4223 455975.1540 13.8457 16.6539 TCL: membrane dimensions at step 244000: {16.6062565376 -15.1434210126} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20485 20818 21124 23266 23800 24538 25804 26533 26977 27235 27397 27763 28144 28291 28861 30867 30945 34717 36642 40810 40873 40900 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5200 5608 5662 9855 9906 9939 9945 10188 10350 10434 10461 10545 10590 10596 10680 10698 10818 15066 15249 15288 15387 15396 15825 16026 16068 19030 19060 19234 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38761 38833 38914 39211 39532 39643 39694 39895 43858 44884 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 244000 WRITING COORDINATES TO DCD FILE AT STEP 495000 WRITING COORDINATES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 495000 275.187 -2.06558 -80.3413 221.984 -97.0243 202.454 -278.167 122.265 57.2111 GPRESSURE: 495000 225.063 -115.502 -155.104 67.9634 103.679 129.217 -101.792 156.461 52.5952 PRESSAVG: 495000 23.6572 -138.691 -15.0659 -9.57507 21.5733 -164.455 -202.995 -81.6893 -118.37 GPRESSAVG: 495000 23.5817 -145.688 -15.8918 -4.09932 31.99 -177.171 -200.674 -82.9318 -117.206 TIMING: 495000 CPU: 6861.56, 0.0280647/step Wall: 6861.56, 0.0280647/step, 0.0545702 hours remaining, 89295 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 495000 2719.4995 12139.8165 6302.5093 245.0250 -122244.5457 1636.9552 713.6597 0.0000 30883.8553 -67603.2252 300.7424 -67386.5500 -67391.3268 300.3739 78.4579 127.1123 455917.7499 -24.3798 -20.5448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 PRESSURE: 495050 -880.209 -112.468 -46.5621 325.487 -269.25 -151.873 42.0701 -339.916 -323.151 GPRESSURE: 495050 -706.998 -54.1638 -26.8868 297.82 -266.808 51.268 121.432 -342.451 -373.126 PRESSAVG: 495050 -0.897923 -147.393 -100.665 167.224 59.4606 31.3655 -128.68 -166.822 169.275 GPRESSAVG: 495050 3.05715 -142.017 -96.6197 162.927 58.5773 42.1145 -126.123 -165.987 170.615 ENERGY: 495050 2775.6057 12011.8438 6279.3086 233.3773 -122199.2897 1615.7600 684.5576 0.0000 30939.3738 -67659.4629 301.2830 -67444.3900 -67440.6187 300.4732 -490.8701 -448.9775 455990.1765 75.9457 77.4166 TCL: membrane dimensions at step 244100: {16.5691258573 -15.1418164097} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20485 20818 21124 23266 23800 24538 25804 26533 26977 27235 27397 27763 27940 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4897 5068 5200 5608 5662 9855 9906 9939 9945 10188 10350 10434 10461 10545 10596 10680 10698 15066 15249 15288 15387 15396 15825 16026 16068 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22315 22462 23392 24229 24979 26110 27346 27514 28120 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38761 38833 38914 39643 39895 43858 44884 44917 45094 45217 45250 45439 TCL: Reassign waters to push at step: 244100 PRESSURE: 495100 232.057 -636.822 -158.941 -212.453 -247.748 -263.801 -121.892 -263.24 -22.2858 GPRESSURE: 495100 221.912 -687.204 -195.741 -89.9858 -291.766 -192.149 -110.61 -196.082 108.168 PRESSAVG: 495100 36.1252 -405.077 52.6807 25.9479 -41.0834 135.56 157.742 82.7728 -8.63895 GPRESSAVG: 495100 31.7757 -414.642 61.2433 32.0028 -38.9629 124.99 157.187 87.9151 -6.63318 ENERGY: 495100 2755.3961 12185.5021 6335.4904 255.3482 -122061.0141 1537.8674 750.0743 0.0000 30774.7629 -67466.5727 299.6800 -67250.9739 -67249.1875 299.9955 -12.6587 12.7712 456767.5735 -4.5324 -4.6068 PRESSURE: 495150 429.491 -26.7371 154.499 -29.7602 250.878 -88.5988 158.558 -312.79 -81.4102 GPRESSURE: 495150 439.513 -153.865 190.419 69.3704 196.968 -22.554 168.776 -259.554 -18.009 PRESSAVG: 495150 100.902 -100.348 55.0682 65.128 9.14928 -26.2203 38.3545 -166.714 -27.044 GPRESSAVG: 495150 99.1156 -89.3128 52.8073 65.0683 9.47477 -27.6046 41.0749 -178.471 -22.7252 ENERGY: 495150 2829.8524 12002.1078 6300.0798 261.8182 -122303.5937 1884.0922 717.6494 0.0000 30863.2657 -67444.7283 300.5419 -67233.0087 -67215.7791 300.9510 199.6529 206.1573 456558.0598 27.6692 28.6217 TCL: membrane dimensions at step 244200: {16.5585819561 -15.1806125045} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20485 21124 23266 23452 23800 24538 25804 26533 26593 26977 27235 27397 27763 27940 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4867 5200 5608 5662 9855 9906 9939 9945 10188 10350 10434 10461 10545 10590 10596 10680 10698 15066 15249 15288 15387 15396 15825 16026 16068 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 38086 38497 38644 38671 38677 38746 38761 38833 38914 39532 39643 39895 43858 44884 44917 45094 45217 45250 45439 TCL: Reassign waters to push at step: 244200 PRESSURE: 495200 -156.489 174.389 -137.508 88.4876 -235.97 207.977 20.4119 212.607 100.042 GPRESSURE: 495200 -22.6333 35.0502 -121.276 27.7061 -236.66 184.437 -51.042 149.09 79.3172 PRESSAVG: 495200 -12.2586 30.0626 -210.983 -68.6224 -120.81 129.754 -189.875 -4.14603 100.299 GPRESSAVG: 495200 -12.5356 15.1796 -213.528 -74.8981 -116.325 142.087 -183.708 -0.918259 97.4069 ENERGY: 495200 2719.4233 12084.9637 6323.8964 267.8031 -122216.5282 1759.9091 728.0256 0.0000 30763.0041 -67569.5029 299.5655 -67353.4365 -67352.2821 300.1611 -97.4721 -59.9921 457405.5878 -10.9230 -10.4845 PRESSURE: 495250 -190.828 -353.179 -392.687 -282.612 -175.822 208.675 -16.1017 401.756 -393.974 GPRESSURE: 495250 -118.761 -176.848 -437.249 -272.874 -150.873 259.109 88.9729 277.259 -363.239 PRESSAVG: 495250 51.858 -17.3192 -330.858 -62.3714 -51.806 -40.8182 -69.9712 25.4758 2.89154 GPRESSAVG: 495250 52.3133 -8.60894 -320.103 -53.4337 -54.4079 -40.3607 -69.9162 20.7495 0.218852 ENERGY: 495250 2731.9627 11881.1593 6364.3935 271.3240 -121994.5503 1538.1051 718.5777 0.0000 30998.9180 -67490.1100 301.8628 -67277.4277 -67267.3163 299.4325 -253.5415 -210.9578 457721.2000 0.9812 -0.6252 TCL: membrane dimensions at step 244300: {16.6114600145 -15.1966237005} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5179 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 5926 9852 9858 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20485 20818 21124 23266 23800 24538 25804 26533 26593 26977 27235 27397 27763 27940 28144 28291 28861 30702 30867 30945 34717 36642 40810 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 5068 5200 5608 5662 9855 9906 9939 9945 10188 10350 10434 10461 10545 10596 10680 10698 10818 15066 15249 15288 15387 15396 15825 16026 16068 19030 19060 19234 19333 19357 19411 19450 19609 19633 19678 19693 19861 20764 21346 22315 22462 24229 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 38086 38497 38644 38671 38677 38761 38833 39211 39643 39895 39985 43858 44884 44917 45094 45217 45250 45439 TCL: Reassign waters to push at step: 244300 PRESSURE: 495300 -163.901 -175.126 14.6139 11.5652 357.404 -19.3418 54.1161 94.0315 485.705 GPRESSURE: 495300 -175.357 -197.789 64.4926 -90.0042 468.901 -9.7565 -29.856 17.3867 418.706 PRESSAVG: 495300 83.9855 -116.878 -354.428 39.296 16.0584 -170.369 -60.8666 -26.8962 71.2801 GPRESSAVG: 495300 75.0934 -119.639 -362.694 49.7825 15.086 -183.342 -57.0266 -14.9647 78.5496 ENERGY: 495300 2733.1322 12054.2033 6312.1521 257.5188 -122285.0993 1941.1724 712.2010 0.0000 30851.6491 -67423.0706 300.4287 -67205.4344 -67214.3792 300.9479 226.4025 237.4164 457972.2698 57.1080 56.2430 PRESSURE: 495350 26.9528 31.9075 508.125 -43.9041 -545.666 -227.666 370.749 -85.639 -55.8802 GPRESSURE: 495350 92.464 141.602 486.274 -72.0574 -519.648 -150.882 396.819 -72.8933 -66.3952 PRESSAVG: 495350 -3.08232 -1.37439 305.3 85.2548 -6.53568 -239.359 238.102 -82.491 -3.32618 GPRESSAVG: 495350 -1.68796 -6.03423 312.582 82.4843 -10.344 -216.784 231.365 -93.4776 -7.59305 ENERGY: 495350 2720.6503 11971.0746 6407.9916 255.4796 -121958.2689 1558.6576 713.6799 0.0000 30901.8294 -67428.9058 300.9174 -67215.9386 -67202.8664 301.0397 -191.5312 -164.5265 458557.3381 -4.3147 -6.5417 LDB: TIME 6881.76 LOAD: AVG 2.60647 MAX 2.72552 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.691137 LDB: TIME 6881.76 LOAD: AVG 2.60647 MAX 2.65683 PROXIES: TOTAL 457 MAXPE 9 MAXPATCH 9 Refine 0.691137 TCL: membrane dimensions at step 244400: {16.5904287739 -15.1973280166} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5086 5179 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19711 19792 19981 20071 20485 20818 21124 23266 23452 23800 24538 25804 26533 26977 27235 27397 27763 27940 28144 28159 28291 28861 30702 30867 30945 34717 36642 40810 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 5068 5200 5608 5662 9855 9906 9939 9945 10188 10350 10434 10461 10596 10680 10698 15066 15093 15249 15288 15387 15396 15825 16026 16068 19030 19060 19234 19333 19357 19411 19450 19678 19693 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 38086 38497 38644 38671 38677 38746 38833 38914 39643 39694 39895 43858 44884 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 244400 PRESSURE: 495400 384.547 13.5823 350.912 -152.283 472.623 516.826 191.018 267.128 888.897 GPRESSURE: 495400 388.947 -55.4887 260.52 -161.808 476.099 443.402 119.98 263.903 964.528 PRESSAVG: 495400 2.60567 6.30678 227.511 -165.247 -68.9394 -36.0352 45.9732 -79.33 62.6916 GPRESSAVG: 495400 -1.8098 14.3945 225.547 -162.145 -61.0558 -41.4793 54.6174 -74.961 64.6787 ENERGY: 495400 2776.2276 12058.6492 6326.8426 249.5722 -122379.5051 1948.1402 714.1845 0.0000 30799.1738 -67506.7150 299.9177 -67290.7996 -67287.1020 300.5072 582.0223 609.8582 458234.6851 -1.2140 0.6044 PRESSURE: 495450 -635.269 153.618 -97.0922 87.826 -458.297 171.868 -12.2047 -206.291 38.111 GPRESSURE: 495450 -587.013 8.3377 -154.325 196.432 -427.79 36.96 34.0414 -117.276 11.5204 PRESSAVG: 495450 3.04059 41.7307 -148.75 -101.487 -36.524 302.308 -215.578 -64.4671 81.6032 GPRESSAVG: 495450 8.32946 33.7945 -143.74 -103.756 -45.467 307.284 -228.688 -58.9872 83.7463 ENERGY: 495450 2796.7166 12092.1229 6321.6580 237.2636 -122042.8237 1717.1642 716.4147 0.0000 30623.1227 -67538.3610 298.2034 -67320.1276 -67330.2176 299.7130 -351.8185 -334.4275 459477.7841 16.0399 15.5363 TCL: membrane dimensions at step 244500: {16.5869448045 -15.1626758636} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5179 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 16086 16173 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 20818 21124 23266 23800 24538 25804 26533 26977 27235 27397 27763 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40900 41710 42904 43003 45787 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 5068 5200 5608 5662 9855 9876 9906 9939 9945 10188 10350 10434 10461 10596 10680 10698 10818 15066 15249 15288 15387 15396 15825 16026 16068 19030 19060 19333 19357 19411 19450 19678 19693 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 38086 38497 38644 38671 38677 38746 38833 38914 39643 39895 43858 44884 44917 45094 45217 45250 45439 46924 TCL: Reassign waters to push at step: 244500 PRESSURE: 495500 -25.537 222.8 -210.584 336.865 -275.974 333.456 -120.369 149.919 -262.764 GPRESSURE: 495500 12.4532 217.804 -155.091 256.484 -178.594 292.794 -40.676 33.0188 -333.329 PRESSAVG: 495500 -23.8389 -102.416 -292.605 -45.3722 -2.93562 176.786 -115.91 -114.92 65.4485 GPRESSAVG: 495500 -26.3525 -97.916 -290.991 -48.2644 -8.41301 175.777 -113.469 -112.909 69.3938 TIMING: 495500 CPU: 6875.67, 0.0282131/step Wall: 6875.67, 0.0282131/step, 0.0509403 hours remaining, 89034 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 495500 2713.0191 11877.9556 6300.3554 225.4279 -122096.8008 1649.3826 716.8718 0.0000 30944.9246 -67668.8638 301.3370 -67456.1428 -67446.7665 299.4210 -188.0918 -166.4899 459152.4480 12.8913 11.5428 PRESSURE: 495550 367.604 -306.858 363.183 -119.364 259.013 7.87099 17.83 268.938 582.253 GPRESSURE: 495550 360.954 -251.36 316.376 -58.3325 419.061 27.3009 43.4197 191.758 558.133 PRESSAVG: 495550 54.0988 -11.1726 -31.7357 125.995 -75.2475 115.847 -138.767 178.869 18.5786 GPRESSAVG: 495550 48.5254 -12.006 -33.9297 134.861 -64.8851 116.439 -129.111 174.041 11.0729 ENERGY: 495550 2751.0580 12030.0357 6315.2040 260.4735 -122260.5678 1904.0200 708.6865 0.0000 30617.5871 -67673.5028 298.1495 -67461.9266 -67449.3514 298.6698 402.9565 446.0492 458580.6526 -0.8567 -1.7623 TCL: membrane dimensions at step 244600: {16.5969517599 -15.1734307095} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 10968 11181 14982 15162 15264 15345 15633 15804 15882 16086 16173 16215 16221 16227 16242 19126 19132 19300 19711 19981 20071 20485 20818 21124 23266 23800 24538 25804 26533 26593 26977 27235 27397 27763 28144 28291 28861 30702 30867 30945 34717 36642 40486 40810 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 5068 5200 5608 5662 9855 9876 9906 9939 9945 10188 10350 10434 10461 10545 10596 10680 10698 10818 15066 15249 15288 15387 15396 15825 16026 16068 19030 19060 19234 19333 19357 19411 19450 19564 19609 19678 19693 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38833 38914 39211 39532 39643 39895 43858 44917 45094 45217 45250 45439 46897 46924 TCL: Reassign waters to push at step: 244600 PRESSURE: 495600 -379.072 -202.311 572.612 -21.051 294.501 -398.526 -4.51337 83.1478 -515.691 GPRESSURE: 495600 -210.604 -223.941 548.385 27.1547 243.268 -537.107 -81.6142 -19.1158 -557.676 PRESSAVG: 495600 29.4149 -31.8371 317.236 163.657 158.736 -347.967 -143.784 87.5975 -26.8957 GPRESSAVG: 495600 31.9701 -22.5856 317.79 158.229 156.475 -350.562 -142.265 82.8711 -23.9974 ENERGY: 495600 2769.5807 12004.5342 6333.7462 265.9066 -122386.9547 1883.0254 721.3228 0.0000 30738.9507 -67669.8882 299.3313 -67456.4422 -67452.2933 298.9339 -200.0875 -175.0038 458841.2544 53.7518 54.8158 PRESSURE: 495650 -119.275 -214.423 -57.4352 108.753 -310.124 -132.683 -397.405 57.6123 262.347 GPRESSURE: 495650 57.3709 -394.917 -18.6939 63.4944 -410.9 -131.96 -253.251 -42.531 271.081 PRESSAVG: 495650 -101.913 -139.867 326.668 99.2491 27.4351 -275.405 -128.238 101.165 -49.0673 GPRESSAVG: 495650 -97.5961 -148.784 322.467 94.011 25.1874 -262.539 -119.561 98.2307 -57.0334 ENERGY: 495650 2821.6922 12017.7028 6270.1045 248.9736 -122238.1888 1836.7133 719.9973 0.0000 30821.9452 -67501.0599 300.1395 -67291.0812 -67272.3021 300.4611 -55.6838 -27.4827 458128.2323 -41.1816 -43.1474 TCL: membrane dimensions at step 244700: {16.6038687766 -15.1649844574} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5533 5611 5737 5740 5827 5905 5926 9852 9858 9918 9942 9987 10047 10062 10275 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 20818 21124 23266 23800 24184 24538 25804 26533 26593 26977 27235 27397 27763 27940 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5068 5200 5608 5662 9855 9876 9906 9939 9945 10188 10350 10434 10461 10596 10680 10698 10818 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19234 19333 19357 19411 19450 19609 19678 19693 19861 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38677 38746 38833 39211 39643 39694 39895 43858 44917 45094 45217 45250 45439 46897 TCL: Reassign waters to push at step: 244700 PRESSURE: 495700 615.822 269.493 112.222 332.288 655.665 67.7844 29.5264 -296.051 -119.821 GPRESSURE: 495700 599.891 350.382 9.48315 418.365 627.035 9.02696 43.2007 -300.255 15.6347 PRESSAVG: 495700 -22.8267 -94.4467 87.4697 98.1824 29.0352 54.332 -104.693 -51.4818 37.8167 GPRESSAVG: 495700 -32.2563 -98.1612 95.7811 106.681 28.5219 51.3358 -119.28 -50.6521 42.6429 ENERGY: 495700 2743.3397 11993.7020 6282.9629 241.1567 -122165.0086 1737.5297 738.5526 0.0000 30896.1432 -67531.6218 300.8620 -67314.0963 -67323.8752 300.0802 383.8888 414.1867 457039.5067 14.6751 12.9695 PRESSURE: 495750 -432.085 377.523 -249.105 317.479 -482.316 308.084 -28.6974 -54.7828 164.952 GPRESSURE: 495750 -454.03 475.133 -344.713 228.375 -369.426 376.245 -38.9345 -209.912 191.045 PRESSAVG: 495750 -74.7713 89.4894 -139.536 64.4441 5.18523 104.13 -49.3759 -287.934 -104.827 GPRESSAVG: 495750 -73.1974 88.1608 -142.226 68.2105 2.8839 97.1751 -45.0333 -287.935 -100.783 ENERGY: 495750 2798.7524 11889.0207 6343.9759 250.8959 -122094.8582 1737.4290 705.4420 0.0000 30925.5486 -67443.7936 301.1484 -67232.4557 -67215.9065 300.6675 -249.8163 -210.8036 457787.9290 -58.1378 -57.0321 TCL: membrane dimensions at step 244800: {16.5535321484 -15.1641996339} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 20818 21124 22084 23266 23800 25804 26533 26977 27235 27397 27763 27916 28144 28159 28291 28861 30702 30867 30945 34717 36600 36642 40810 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5068 5200 5608 5662 9855 9876 9906 9939 9945 10188 10350 10434 10461 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19234 19333 19357 19411 19450 19609 19678 19693 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38746 39643 39694 43858 44917 45094 45217 45439 46897 TCL: Reassign waters to push at step: 244800 PRESSURE: 495800 -203.679 64.1577 -83.6091 -115.987 53.9453 145.886 57.6249 49.9692 364.23 GPRESSURE: 495800 -182.845 129.633 43.8398 -90.8549 130.276 173.327 3.82224 44.7517 325.715 PRESSAVG: 495800 6.0126 244.222 -264.083 135.674 -123.315 210.302 -53.6853 -57.618 -106.849 GPRESSAVG: 495800 11.4472 238.734 -265.219 115.841 -127.918 210.038 -58.4161 -49.8558 -106.295 ENERGY: 495800 2755.9040 11944.4103 6319.3666 246.6852 -122085.7512 1599.8129 702.1284 0.0000 31032.3949 -67485.0488 302.1888 -67272.6550 -67257.2813 301.0398 71.4989 91.0486 457457.3510 -74.7171 -74.2551 PRESSURE: 495850 -230.003 126.741 528.996 158.44 531.612 325.058 427.256 585.156 -763.242 GPRESSURE: 495850 -321.961 128.156 347.875 158.668 598.324 222.954 359.397 275.696 -691.848 PRESSAVG: 495850 -51.6704 62.8848 47.0246 -9.92432 6.63226 134.512 88.5183 254.336 97.2142 GPRESSAVG: 495850 -55.4285 69.3826 42.9749 0.680377 1.38769 139.333 95.8622 236.777 104.971 ENERGY: 495850 2800.0588 12148.8956 6325.6278 266.6997 -122149.5938 1669.4379 717.2615 0.0000 30804.8487 -67416.7638 299.9730 -67199.5895 -67204.1173 300.2759 -153.8777 -138.4951 457345.3767 17.3920 16.9768 TCL: membrane dimensions at step 244900: {16.634761177 -15.1567911394} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5533 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19981 20071 20485 21124 23266 23800 24538 25804 26593 26977 27235 27397 27763 27916 28144 28291 28861 30867 30945 34717 36600 36642 40810 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 5323 5608 5662 9855 9876 9906 9939 9945 10188 10350 10434 10461 10590 10596 10680 10698 10818 10821 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19234 19333 19357 19411 19450 19609 19678 19693 19861 20764 21346 22315 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38914 39211 39643 39694 43858 44917 45094 45217 45439 46897 46924 TCL: Reassign waters to push at step: 244900 PRESSURE: 495900 -139.44 337.223 607.933 494.624 -252.184 -38.1204 203.325 192.794 156.212 GPRESSURE: 495900 -103.202 350.754 644.585 457.404 -210.352 -72.1355 231.399 171.746 168.295 PRESSAVG: 495900 59.7502 -100.321 351.977 36.4984 139.431 -100.574 102.582 179.161 69.766 GPRESSAVG: 495900 58.4331 -92.9915 350.841 34.3084 143.063 -101.553 97.3595 177.472 67.435 ENERGY: 495900 2737.2606 12187.6703 6289.5882 268.0286 -122196.1922 1725.7485 737.5092 0.0000 30806.5370 -67443.8498 299.9894 -67232.4528 -67213.5774 300.8224 -78.4708 -48.4196 457319.2160 89.6490 89.6436 PRESSURE: 495950 -21.2751 -461.093 159.839 -286.317 140.255 -275.128 -107.215 -560.944 310.354 GPRESSURE: 495950 25.9476 -287.352 304.362 -240.943 83.3888 -182.761 -69.2402 -748.642 346.131 PRESSAVG: 495950 58.9393 -87.9638 270.212 81.2152 59.5421 -108.928 -95.5324 -126.132 -10.9831 GPRESSAVG: 495950 55.8816 -97.7301 268.12 84.7318 64.8742 -109.986 -89.4521 -117.795 -18.0473 ENERGY: 495950 2865.2860 11995.9416 6333.1695 252.7897 -122508.3801 1988.2080 735.2867 0.0000 30959.4542 -67378.2445 301.4785 -67161.1399 -67166.8931 300.9856 143.1112 151.8226 457092.9736 35.8327 34.2362 TCL: membrane dimensions at step 245000: {16.6800880833 -15.1896055385} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5533 5611 5740 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 20818 21124 22084 23266 23800 24184 24538 25180 25804 26533 26977 27235 27397 27763 28144 28291 28861 30867 30945 32819 34717 36600 36642 40486 40810 40900 40939 41395 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5608 5662 9855 9876 9906 9939 9945 10188 10350 10434 10461 10590 10596 10680 10698 10821 15249 15288 15387 15396 15825 16026 16068 19030 19060 19234 19333 19357 19411 19678 19693 19861 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 39643 39694 43858 44917 45094 45217 45253 45439 46897 46924 TCL: Reassign waters to push at step: 245000 WRITING COORDINATES TO DCD FILE AT STEP 496000 WRITING COORDINATES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 496000 -645.747 -13.3798 115.647 -62.8952 -39.6568 53.5173 67.9999 -326.831 -192.928 GPRESSURE: 496000 -650.464 -165.292 213.702 -17.0004 4.21855 -2.73929 -79.9061 -288.586 -195.284 PRESSAVG: 496000 47.5975 -206.449 107.842 -138.692 14.4256 -122.215 -59.2516 -517.893 46.3632 GPRESSAVG: 496000 43.7515 -201.88 112.595 -129.938 9.97954 -109.923 -54.1541 -510.642 51.5021 TIMING: 496000 CPU: 6889.64, 0.0279518/step Wall: 6889.64, 0.0279518/step, 0.0465864 hours remaining, 89295 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 496000 2847.1678 12126.2263 6317.1905 266.4428 -122083.5812 1590.6252 718.8959 0.0000 30838.0822 -67378.9503 300.2966 -67157.4962 -67177.4743 301.3041 -292.7774 -280.5098 457988.9168 36.1288 35.0777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 496000 PRESSURE: 496050 -146.242 351.323 71.4647 -33.3413 -204.632 -152.885 191.008 -147.922 154.431 GPRESSURE: 496050 -32.6025 312.403 -16.9662 -170.689 -147.935 -320.657 194.411 -103.032 91.3209 PRESSAVG: 496050 -72.9758 150.731 -22.1489 -103.711 -23.5481 -49.5974 31.3472 -223.527 -52.1397 GPRESSAVG: 496050 -65.4767 161.745 -31.0464 -122.209 -24.2141 -61.1109 33.3012 -220.547 -56.3005 ENERGY: 496050 2790.6929 12100.3191 6355.0643 251.9694 -122230.8872 1680.3238 726.9012 0.0000 30800.7079 -67524.9087 299.9327 -67308.4964 -67309.1742 300.4787 -65.4808 -29.7388 457677.3334 -49.5545 -48.6638 TCL: membrane dimensions at step 245100: {16.6264166182 -15.2054934802} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 4882 5056 5086 5179 5215 5218 5284 5416 5482 5533 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 15882 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 20539 20818 21124 22084 23266 23800 24184 24538 25180 25804 26533 27235 27397 27763 27916 28144 28291 28861 30867 30945 34717 36600 36642 40486 40810 40900 40939 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 5608 5662 9855 9876 9906 9939 10188 10350 10434 10461 10590 10596 10680 10698 10818 10821 15249 15288 15387 15396 15825 16026 16068 19030 19060 19234 19333 19357 19411 19450 19609 19678 19693 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38746 38914 39211 39643 39694 39895 43858 44917 45094 45217 45439 46897 46924 TCL: Reassign waters to push at step: 245100 PRESSURE: 496100 -321.742 437.862 14.4984 -70.9061 -429.972 234.969 277.384 268.906 -398.336 GPRESSURE: 496100 -267.641 311.596 122.109 -120.786 -550.142 210.2 290.146 289.182 -251.755 PRESSAVG: 496100 -78.4707 243.064 -73.4801 -209.016 38.6218 70.202 190.635 174.107 -180.924 GPRESSAVG: 496100 -73.9612 224.502 -76.0287 -191.93 30.4621 63.6352 190.89 176.338 -174 ENERGY: 496100 2765.7450 12090.3312 6397.8434 235.5284 -122048.9553 1528.2455 748.4491 0.0000 30673.8154 -67608.9972 298.6970 -67395.0159 -67387.8178 298.9091 -383.3501 -356.5127 458222.5162 -73.5909 -72.4996 PRESSURE: 496150 12.3634 -120.155 -260.707 -264.673 -131.195 -156.097 9.73554 -222.407 -480.61 GPRESSURE: 496150 -73.9269 -47.9413 -173.103 -204.918 -19.1479 -243.889 -178.817 -123.816 -430.651 PRESSAVG: 496150 -67.5435 264.692 -240.23 -126.031 -91.3827 26.7093 23.536 32.5465 80.034 GPRESSAVG: 496150 -63.0301 274.632 -237.246 -134.811 -89.9117 31.7933 28.5879 35.7924 79.9429 ENERGY: 496150 2733.5549 12065.8645 6346.5809 248.8495 -122602.7282 1850.4357 723.8326 0.0000 30954.4217 -67679.1883 301.4295 -67462.9046 -67465.7279 299.7078 -199.8140 -174.5751 457605.8283 -26.2974 -24.3330 TCL: membrane dimensions at step 245200: {16.6229249159 -15.2367942512} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 15882 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 20539 20818 21124 22084 23266 24184 24538 25180 25804 26533 26593 27235 27397 27763 27916 28144 28291 28861 30867 30945 34717 36600 36642 40486 40810 40873 40900 40939 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5608 5662 9855 9876 9906 9939 9945 10350 10434 10461 10590 10596 10680 10698 10818 10821 15249 15288 15387 15396 15825 15849 16026 16068 19030 19060 19333 19357 19411 19450 19609 19678 19693 19834 19939 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 39211 39532 39643 39694 39895 39985 43858 44917 45094 45217 45439 46897 TCL: Reassign waters to push at step: 245200 PRESSURE: 496200 38.7814 -373.907 225.203 173.698 -368.425 0.601435 98.5106 -191.236 151.271 GPRESSURE: 496200 112.443 -456.372 192.926 174.374 -403.584 -84.7009 113.272 -272.903 132.069 PRESSAVG: 496200 31.6736 -273.71 24.4625 -66.4371 41.5829 -121.914 64.2263 -252.119 37.6795 GPRESSAVG: 496200 29.637 -266.82 14.8098 -66.1459 47.8094 -122.225 76.4455 -267.847 33.0358 ENERGY: 496200 2750.3593 11958.6643 6313.4805 253.8402 -122292.4373 1779.2577 752.0385 0.0000 30705.8371 -67778.9598 299.0088 -67565.2799 -67562.2248 299.4905 -59.4574 -53.0238 458672.9102 36.9787 36.8274 PRESSURE: 496250 181.595 -282.311 202.568 49.6432 230.869 -417.229 -125.861 -350.415 74.4607 GPRESSURE: 496250 169.789 -259.686 477.279 -136.473 282.212 -544.319 -49.8519 -374.945 161.721 PRESSAVG: 496250 -24.8553 -278.941 458.754 209.829 -106.607 -207.258 224.109 -363.029 -20.2739 GPRESSAVG: 496250 -19.1727 -292.962 473.281 208.717 -107.606 -208.937 213.332 -356.525 -20.27 ENERGY: 496250 2727.3679 12069.6154 6373.8428 248.1817 -122408.1450 1900.0035 741.3180 0.0000 30760.8275 -67586.9882 299.5443 -67372.4726 -67374.5004 299.0132 162.3084 204.5738 458572.7806 -50.5787 -49.0163 TCL: membrane dimensions at step 245300: {16.5857070788 -15.3145645179} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14871 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20071 20485 20539 20818 21124 22084 23266 23800 24538 25180 25804 26593 27397 27763 28144 28159 28291 28861 30867 30945 34717 36600 36642 40486 40810 40873 40900 41395 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 5608 5662 6058 9855 9876 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 10818 10821 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19234 19357 19411 19609 19678 19693 19939 20764 21346 22315 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37558 37693 38086 38233 38497 38644 38671 39211 39643 39694 39895 39985 43858 44917 45094 45217 45253 45439 46897 TCL: Reassign waters to push at step: 245300 PRESSURE: 496300 -46.9705 301.347 394.477 317.318 -341.536 -253.945 113.716 43.0856 -2.70862 GPRESSURE: 496300 -60.8064 304.406 518.483 157.193 -204.811 -174.689 16.9901 20.3533 -49.2611 PRESSAVG: 496300 35.7142 -29.732 347.998 113.314 83.1834 -483.934 19.1391 -272.926 44.4439 GPRESSAVG: 496300 23.219 -28.3795 352.764 108.252 87.9269 -478.052 6.44938 -273.731 51.2296 ENERGY: 496300 2804.5875 12019.3375 6303.8448 231.9821 -122267.7421 1770.2720 722.3273 0.0000 30851.3038 -67564.0872 300.4254 -67346.6988 -67354.3621 300.3098 -130.4049 -104.9595 458642.3575 54.4472 54.1252 PRESSURE: 496350 -332.338 -5.32481 101.867 -163.672 84.6279 3.09799 -100.29 31.993 228.996 GPRESSURE: 496350 -217.292 -54.6655 86.145 -169.204 19.1411 -28.4429 -178.875 212.634 280.849 PRESSAVG: 496350 -66.849 -15.2226 242.097 -131.356 -23.3217 -174.519 14.8851 38.3057 97.1675 GPRESSAVG: 496350 -58.3652 -11.6908 233.33 -133.005 -29.1461 -179.327 23.4388 52.7874 95.6776 ENERGY: 496350 2806.6747 12026.5361 6368.4864 240.0370 -122381.7178 1878.1735 731.1019 0.0000 30918.8978 -67411.8103 301.0836 -67195.1865 -67199.9955 300.3333 -6.2380 27.5658 458306.5371 2.3323 2.7221 TCL: membrane dimensions at step 245400: {16.6192002004 -15.3330533234} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5836 5905 5926 9852 9858 9888 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19270 19300 19711 19981 20071 20485 20818 21124 22084 23266 23800 24538 25804 26593 27235 27397 27763 27940 28144 28159 28291 28861 30867 30945 34717 36600 36642 40486 40810 40873 40900 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5323 5608 5662 6058 9855 9876 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 15066 15249 15387 15396 15825 16026 16068 16077 19000 19030 19060 19234 19357 19411 19609 19678 19693 19939 20764 21346 22315 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38833 39211 39694 39895 39985 44884 44917 45094 45217 45439 46897 46924 TCL: Reassign waters to push at step: 245400 PRESSURE: 496400 -163.206 -29.6404 -33.7297 -133.372 -169.922 701.743 -31.9773 113.284 -1063.81 GPRESSURE: 496400 -145.446 169.535 17.064 -221.572 -118.826 592.811 18.5996 108.949 -1014.63 PRESSAVG: 496400 51.9815 29.0789 91.4458 -128.462 56.0558 241.574 -43.0231 -22.8563 -72.5757 GPRESSAVG: 496400 48.9549 21.5171 94.7011 -111.767 60.984 246.306 -41.8229 -29.9443 -71.3335 ENERGY: 496400 2775.5380 12007.1566 6361.5594 257.5946 -122241.9318 1573.0939 738.5447 0.0000 30942.2347 -67586.2100 301.3109 -67373.0889 -67361.0565 300.3605 -465.6444 -426.3020 457838.0259 11.8205 12.8684 PRESSURE: 496450 -218.917 -376.793 -189.244 -325.543 251.284 556.591 -168.756 54.097 447.461 GPRESSURE: 496450 -34.7484 -368.939 -223.906 -409.617 257.766 529.966 -170.657 85.0454 374.025 PRESSAVG: 496450 -41.6281 -9.65611 -96.3422 -61.142 -52.1784 586.428 -28.5897 -29.3891 42.4747 GPRESSAVG: 496450 -43.6457 -7.42173 -100.128 -75.3881 -44.1704 584.246 -24.1281 -29.829 40.1455 ENERGY: 496450 2761.2144 12020.3994 6360.8807 265.5560 -122152.5267 1719.7559 707.8325 0.0000 30753.2413 -67563.6466 299.4705 -67350.8245 -67341.6390 300.0357 159.9425 199.0141 457728.0168 -17.1106 -15.8902 TCL: membrane dimensions at step 245500: {16.6011476454 -15.3162259059} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5836 5905 5926 9852 9858 9888 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20071 20485 20539 20818 21124 23266 23800 24538 25804 26593 27235 27397 27763 27916 27940 28144 28159 28291 28861 30867 30945 34717 36600 36642 40810 40873 40900 42904 42922 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5323 5608 5662 6058 9855 9876 9906 9939 9945 10188 10350 10434 10461 10590 10596 10680 10698 15066 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19234 19357 19411 19609 19678 19693 19939 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38746 38833 39211 39694 39895 44917 45094 45217 45439 46897 TCL: Reassign waters to push at step: 245500 PRESSURE: 496500 145.802 -258.939 -105.854 -41.0348 -54.5574 -120.22 -356.337 1.15322 -37.759 GPRESSURE: 496500 173.91 -212.198 68.1877 -39.0514 -86.2956 -68.1471 -529.248 96.4434 54.814 PRESSAVG: 496500 131.957 -402.564 174.22 -203.04 90.2959 93.7681 33.5503 -92.7183 -56.699 GPRESSAVG: 496500 132.369 -400.54 180.998 -198.548 87.1918 106.592 22.3598 -91.1778 -54.1564 TIMING: 496500 CPU: 6903.72, 0.0281543/step Wall: 6903.72, 0.0281543/step, 0.0430136 hours remaining, 89019 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 496500 2837.8567 11994.3739 6313.5527 224.8230 -122426.0098 1908.3558 723.5632 0.0000 30799.6489 -67623.8357 299.9224 -67407.2979 -67412.8126 300.1072 17.8285 47.4763 457069.5763 55.1848 55.1348 PRESSURE: 496550 27.9452 237.706 16.6336 132.219 -64.6432 -658.548 -192.952 -44.8126 -436.139 GPRESSURE: 496550 20.7787 207.84 63.4176 97.7175 40.097 -712.369 -55.7938 -159.982 -498.597 PRESSAVG: 496550 36.7224 -162.55 85.4524 -58.0889 38.295 -299.537 -189.389 69.3592 -39.7997 GPRESSAVG: 496550 41.1896 -170.187 83.5373 -64.6527 36.7534 -306.646 -175.691 77.134 -44.3248 ENERGY: 496550 2801.6344 12121.6323 6312.3594 246.3671 -122700.8482 2063.7230 759.5689 0.0000 30969.5902 -67425.9729 301.5772 -67205.4290 -67228.6392 300.2815 -157.6125 -145.9072 456569.0132 11.7392 11.2060 TCL: membrane dimensions at step 245600: {16.5920056067 -15.2653674179} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 4882 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20071 20485 20539 20818 21124 23266 23800 24538 25804 26533 27235 27397 27763 27916 27940 28144 28159 28291 28861 30867 30945 34717 36600 36642 40486 40810 40900 40939 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5323 5587 5608 5662 9855 9876 9906 9939 9945 10320 10350 10434 10461 10590 10596 10680 10698 10818 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19357 19411 19450 19609 19633 19678 19693 19939 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38833 39211 39694 39895 44884 44917 45094 45217 45253 45439 46897 TCL: Reassign waters to push at step: 245600 PRESSURE: 496600 427.104 164.663 -8.6419 -145.632 -156.603 -104.278 -66.0959 308.68 -166.409 GPRESSURE: 496600 408.85 115.168 1.85024 -164.567 -57.821 -227.493 27.1131 306.454 -177.093 PRESSAVG: 496600 58.4171 66.867 75.3637 -187.316 81.4478 -337.661 -15.4087 257.94 -22.5304 GPRESSAVG: 496600 56.431 73.8489 76.1822 -196.738 85.0955 -346.002 -19.5656 246.001 -15.7501 ENERGY: 496600 2785.9403 11973.1133 6403.3672 245.8515 -122296.1759 1907.1547 731.9372 0.0000 30801.6440 -67447.1678 299.9418 -67234.9671 -67221.4537 302.1315 34.6973 57.9788 456451.8436 39.1115 41.9255 PRESSURE: 496650 -628.587 139.097 -456.345 42.6 -167.143 258.01 76.5882 -47.0055 -577.448 GPRESSURE: 496650 -473.525 241.101 -557.995 21.7286 -268.702 428.429 175.519 -2.06302 -521.688 PRESSAVG: 496650 137.787 241.312 -82.8931 -23.5802 8.03186 16.7486 155.783 37.8907 -24.5208 GPRESSAVG: 496650 132.646 251.515 -88.7635 -27.4909 8.51996 16.8408 154.192 41.4525 -27.2052 ENERGY: 496650 2659.3169 12011.2555 6353.2302 230.7994 -122218.9164 1715.6937 738.1611 0.0000 31035.1299 -67475.3297 302.2154 -67260.5360 -67257.1156 300.9531 -457.7260 -421.3053 456835.8327 40.4328 37.9869 TCL: membrane dimensions at step 245700: {16.6269010162 -15.2743958049} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5836 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20071 20485 21124 23266 23452 23800 24538 25804 26533 27235 27397 27763 27940 28144 28159 28291 28861 30867 30945 34717 36600 36642 40486 40810 40873 40900 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4771 4855 5323 5608 5662 9855 9876 9906 9939 9945 10350 10434 10461 10590 10596 10680 10698 14955 15249 15288 15387 15396 15825 16026 16068 19030 19060 19357 19411 19450 19609 19633 19678 19693 19834 19939 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38746 38833 39211 39694 39895 44884 45217 45250 45439 46897 TCL: Reassign waters to push at step: 245700 PRESSURE: 496700 226.913 -235.972 -124.004 -127.235 -269.382 220.012 166.647 -210.661 228.404 GPRESSURE: 496700 105.233 -195.279 -9.71419 -122.567 -45.3076 233.295 80.9172 -98.5236 211.64 PRESSAVG: 496700 7.44968 23.4274 -294.477 38.9764 -79.9884 261.51 143.923 -188.092 -99.9807 GPRESSAVG: 496700 5.12802 19.1601 -288.927 47.5122 -76.705 257.218 144.975 -180.612 -101.617 ENERGY: 496700 2725.3238 11882.0241 6381.1876 237.8535 -122310.8132 1893.3374 739.7860 0.0000 30973.8435 -67477.4575 301.6187 -67266.1325 -67249.0471 300.9778 61.9786 90.5219 456965.3899 -57.5064 -57.7314 PRESSURE: 496750 -459.644 -470.817 279.898 -394.031 169.101 -0.250164 110.225 50.477 437.85 GPRESSURE: 496750 -419.48 -568.012 353.005 -372.274 151.24 5.4371 -80.7543 54.3123 492.019 PRESSAVG: 496750 -0.530569 -224.238 -95.9823 -95.5684 87.0465 132.546 -33.8336 -23.5247 -0.782072 GPRESSAVG: 496750 -3.93003 -224.777 -97.0477 -85.7543 86.2103 126.031 -39.1779 -26.4348 4.53806 ENERGY: 496750 2772.5067 12088.2937 6327.2650 262.1229 -122185.0720 1830.6276 720.4138 0.0000 30780.6712 -67403.1711 299.7376 -67185.8700 -67194.0346 300.9281 49.1022 74.5929 456495.3964 28.5780 28.9395 TCL: membrane dimensions at step 245800: {16.6081201553 -15.2552915673} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20071 20485 21124 23266 23800 24538 25804 26533 27235 27397 27763 27916 27940 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40873 40900 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5608 5662 9855 9876 9906 9939 9945 10188 10350 10434 10461 10590 10596 10680 10698 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19234 19357 19411 19450 19609 19678 19693 19939 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38746 38833 39211 39694 39895 44884 44917 45217 45439 46897 TCL: Reassign waters to push at step: 245800 PRESSURE: 496800 559.241 -7.16255 312.567 -234.49 -95.1228 -198.454 -16.0851 10.6463 48.1002 GPRESSURE: 496800 679.748 -73.5567 208.418 -222.77 -126.102 -134.55 -92.167 61.1206 -7.45218 PRESSAVG: 496800 -85.0847 -151.751 283.712 -272.185 -14.5355 -178.802 -48.0347 -127.972 -72.6267 GPRESSAVG: 496800 -88.4303 -152.71 277.974 -288.771 -11.7295 -174.16 -42.8676 -138.204 -73.9255 ENERGY: 496800 2724.9994 12077.9184 6275.9980 249.1049 -122293.1550 1862.2718 705.0437 0.0000 31028.0343 -67369.7846 302.1464 -67155.8876 -67150.1245 300.9140 170.7394 182.0648 457319.8877 -57.4156 -58.0284 PRESSURE: 496850 -436.756 -110.102 -53.5381 -140.382 -80.9088 -455.078 -29.3522 -66.0065 -12.6975 GPRESSURE: 496850 -330.779 -115.102 55.2117 -36.8282 -74.1285 -373.764 -125.772 39.9646 -23.7123 PRESSAVG: 496850 64.1882 -172.964 188.312 -324.016 -60.4587 -169.746 20.1766 138.016 29.438 GPRESSAVG: 496850 71.7844 -164.236 203.888 -317.509 -60.6952 -159.452 11.1987 137.1 23.9168 ENERGY: 496850 2781.5973 12023.2705 6291.1953 270.7470 -122172.0245 1668.5804 739.7854 0.0000 30899.9399 -67496.9087 300.8990 -67282.7159 -67277.0186 301.3954 -176.7875 -142.8734 458255.0445 11.0558 11.6687 TCL: membrane dimensions at step 245900: {16.5738940444 -15.228643398} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5836 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 21124 23266 24538 25804 26533 26593 27235 27397 27763 27916 27940 28144 28291 28861 30702 30867 30945 34717 36600 36642 40810 40873 40900 40939 41710 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5323 5608 5662 9855 9876 9906 9939 9945 10188 10350 10434 10461 10545 10590 10596 10680 10698 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19234 19357 19411 19450 19582 19609 19678 19693 19939 20764 21346 22462 24916 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38746 38833 39532 39694 44884 44917 45094 45217 45439 46897 TCL: Reassign waters to push at step: 245900 PRESSURE: 496900 -103.14 -172.509 -133.893 -54.2007 591.822 -467.385 39.8389 -156.854 291.555 GPRESSURE: 496900 -180.913 -169.605 -223.989 -103.987 716.03 -464.78 28.2888 -244.74 341.617 PRESSAVG: 496900 -1.41613 39.7708 -51.9895 94.2159 -75.9115 -420.941 43.6781 -82.6397 -31.7562 GPRESSAVG: 496900 -1.98884 29.775 -66.7557 96.5379 -80.0414 -422.106 50.22 -76.9684 -31.1114 ENERGY: 496900 2808.3341 11923.7246 6348.4420 252.1996 -122329.6843 1996.2334 718.9944 0.0000 30811.7184 -67470.0379 300.0399 -67256.2315 -67250.0308 300.1374 260.0788 292.2446 457626.9877 -36.3613 -37.7139 PRESSURE: 496950 -42.0335 181.051 -236.39 157.865 167.075 25.3511 -308.837 -225.741 310.594 GPRESSURE: 496950 3.92829 21.9249 -73.1065 229.657 226.488 -82.2039 -284.673 -146.663 209.935 PRESSAVG: 496950 -20.5428 183.834 -126.795 242.899 110.761 -116.745 -110.783 -32.3339 47.2538 GPRESSAVG: 496950 -17.0271 196.894 -127.203 231.981 119.496 -108.782 -116.418 -45.625 38.2131 ENERGY: 496950 2750.9376 12050.9536 6365.6313 247.2997 -121772.3827 1541.2723 725.0789 0.0000 30792.8198 -67298.3896 299.8559 -67082.7688 -67085.3937 300.2678 145.2119 146.7837 458058.5159 45.8240 46.8940 TCL: membrane dimensions at step 246000: {16.5938944423 -15.2461307112} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 20818 21124 22084 23266 23800 24538 25804 26593 27235 27397 27763 27916 27940 28144 28159 28291 28861 28984 30702 30867 30945 34717 36600 36642 40486 40810 40900 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5323 5608 5662 9855 9876 9906 9939 9945 10320 10350 10434 10461 10590 10596 10680 10698 15249 15387 15396 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19609 19678 19693 19939 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38497 38644 38671 38677 38833 39532 39694 39985 43858 44884 45094 45217 45250 45439 46897 46924 TCL: Reassign waters to push at step: 246000 PRESSURE: 497000 -254.444 -144.135 161.444 -413.717 -290.148 292.248 18.6762 -529.3 116.388 GPRESSURE: 497000 -207.552 3.939 52.1393 -401.865 -200.604 264.53 98.3739 -480.82 60.3625 PRESSAVG: 497000 54.8955 71.7386 -63.7854 -132.096 -46.0406 227.226 -215.181 -389.689 159.143 GPRESSAVG: 497000 54.8704 72.6557 -63.7746 -129 -39.7163 234.704 -208.901 -388.633 156.899 TIMING: 497000 CPU: 6917.84, 0.0282328/step Wall: 6917.84, 0.0282328/step, 0.0392122 hours remaining, 89172 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 497000 2789.7232 11972.7430 6360.9192 269.6540 -121874.6645 1640.1123 728.7627 0.0000 30964.4535 -67148.2966 301.5272 -66932.1186 -66933.7352 300.9709 -142.7346 -115.9311 458084.9878 55.9995 57.3509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 497000 WRITING COORDINATES TO DCD FILE AT STEP 497000 WRITING COORDINATES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 497050 -172.311 -178.677 -472.109 -442.41 -535.371 260.681 -89.938 -301.863 -140.442 GPRESSURE: 497050 -130.051 -238.015 -569.631 -413.17 -446.719 230.321 -201.424 -352.205 -153.409 PRESSAVG: 497050 -29.9639 -111.125 -273.173 -366.105 98.1016 432.696 -192.318 -315.533 -53.265 GPRESSAVG: 497050 -27.4132 -113.881 -268.171 -366.002 92.8888 427.005 -204.867 -312.01 -48.7035 ENERGY: 497050 2783.3273 12039.5452 6369.4824 259.6896 -121867.2001 1483.2128 714.4679 0.0000 30977.4832 -67239.9918 301.6541 -67023.1798 -67025.4048 301.9223 -282.7078 -243.3932 457779.2799 4.9576 5.5907 TCL: membrane dimensions at step 246100: {16.5034597362 -15.2241451185} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20485 21124 23266 23800 24538 25804 26593 27235 27397 27763 27940 28144 28291 28861 28984 30867 30945 34717 36600 36642 40810 40873 40900 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5608 5662 9855 9876 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 15249 15387 15396 15471 15825 16026 16068 19030 19060 19333 19357 19411 19609 19678 19693 19939 20764 21346 22462 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38497 38644 38671 38677 38746 38833 39211 39694 45217 45250 45439 46897 46924 TCL: Reassign waters to push at step: 246100 PRESSURE: 497100 -36.3075 -183.045 365.109 -227.969 250.423 -555.724 493.371 -239.971 254.688 GPRESSURE: 497100 17.2624 -159.644 261.404 -279.791 304.42 -443.644 714.775 -306.819 252.856 PRESSAVG: 497100 -43.3745 -171.509 -133.073 -361.369 44.6952 -1.80676 166.88 -112.311 81.9675 GPRESSAVG: 497100 -42.2007 -175.784 -132.13 -357.466 45.629 -7.42779 172.589 -119.891 75.3158 ENERGY: 497100 2790.0600 11982.3876 6357.4413 261.2193 -122148.2097 1667.3299 725.1648 0.0000 31057.5212 -67307.0856 302.4335 -67091.9446 -67086.0352 301.3697 156.2677 191.5129 456680.5961 27.7627 26.2480 PRESSURE: 497150 92.4193 -375.328 663.274 -231.34 -97.7181 -396.503 312.54 179.329 39.1352 GPRESSURE: 497150 107.156 -150.232 693.21 -341.194 -161.78 -443.69 280 302.435 61.0911 PRESSAVG: 497150 84.9656 -107.888 351.234 -24.8439 -54.8676 -323.28 251.502 163.928 31.2579 GPRESSAVG: 497150 90.6217 -94.9658 351.071 -29.1173 -68.5825 -314.328 264.276 168.437 39.6959 ENERGY: 497150 2731.2661 12038.7294 6300.1691 233.6186 -122293.8677 1811.4242 754.8756 0.0000 31009.5351 -67414.2497 301.9662 -67195.5006 -67203.3277 301.2152 11.2788 2.1557 456512.2650 20.4519 20.5784 TCL: membrane dimensions at step 246200: {16.4442583966 -15.2366841421} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20398 20485 20818 21124 23266 23800 24538 25804 26593 27235 27397 27763 27940 28144 28291 28861 28984 30702 30867 30945 34717 36600 36642 40810 40873 40900 40939 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5068 5608 5662 9855 9876 9906 9939 9945 10188 10320 10350 10434 10461 10596 10680 10698 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19609 19678 19693 19939 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38497 38644 38671 38677 38746 38833 39694 44917 45094 45217 45439 46897 TCL: Reassign waters to push at step: 246200 PRESSURE: 497200 -219.032 304.623 423.315 457.33 -149.355 -305.674 100.69 -102.519 -41.4986 GPRESSURE: 497200 -141.759 134.893 472.277 348.182 -27.7718 -351.335 17.1116 -373.684 -63.5764 PRESSAVG: 497200 -44.0393 31.3159 566.331 134.266 -14.1574 -475.253 115.775 -66.6378 1.81862 GPRESSAVG: 497200 -51.4669 21.6067 573.741 134.483 -1.66925 -491.062 108.571 -59.9786 -5.23586 ENERGY: 497200 2819.4909 11916.2587 6359.1350 229.7726 -122108.1658 1813.9609 733.3665 0.0000 30710.7115 -67525.4698 299.0563 -67308.7855 -67310.3713 301.6229 -136.6286 -77.7024 456922.0595 -18.7927 -19.4573 PRESSURE: 497250 -69.66 255.026 -85.1895 286.676 207.822 142.823 -166.738 -54.2098 340.738 GPRESSURE: 497250 -46.8399 97.7846 -81.9409 207.673 203.971 224.692 -166.303 -28.5023 334.161 PRESSAVG: 497250 25.4215 189.121 269.621 291.831 -28.7037 -19.0838 53.5073 -30.9162 87.9822 GPRESSAVG: 497250 33.426 188.318 259.294 289.923 -38.5659 -18.4905 48.9654 -35.3246 83.7968 ENERGY: 497250 2737.4005 11915.5807 6241.7305 274.9258 -122209.0124 1921.8529 701.4477 0.0000 30911.0842 -67504.9900 301.0075 -67290.4799 -67287.0587 301.0194 159.6336 163.7638 456724.4026 28.2333 26.2190 TCL: membrane dimensions at step 246300: {16.4265046345 -15.2121013502} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20398 20485 21124 22084 23266 23800 24538 25804 26533 27235 27397 27763 27940 28144 28291 28861 28984 30702 30867 30945 34717 36600 36642 40810 40900 40939 42904 42922 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5068 5158 5608 5662 9855 9876 9906 9939 9945 10188 10320 10350 10434 10461 10596 10680 10698 15249 15288 15387 15396 15471 15825 16026 16068 19030 19060 19123 19333 19357 19411 19609 19678 19693 19939 20764 21346 22462 23392 24979 26110 27346 27514 28618 30876 30882 30897 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38497 38644 38671 38677 38833 39694 39895 43858 44917 45217 45439 46897 46924 TCL: Reassign waters to push at step: 246300 PRESSURE: 497300 43.1945 -29.0423 50.8774 -318.977 3.88832 393.615 -96.6815 -145.843 32.7002 GPRESSURE: 497300 16.6991 80.9289 138.486 -387.223 46.3694 344.776 -72.2474 -128.332 64.9012 PRESSAVG: 497300 -13.3631 9.10227 -35.4394 -191.387 7.42635 232.429 -134.935 -199.664 -59.1689 GPRESSAVG: 497300 -12.8842 16.7134 -33.002 -200.171 10.2812 242.232 -132.072 -194.306 -60.5168 ENERGY: 497300 2823.8846 11869.9724 6373.9183 244.3157 -122108.6867 1696.0110 728.9633 0.0000 30878.7065 -67492.9149 300.6922 -67277.9266 -67278.3006 300.3780 26.5943 42.6565 456602.6194 -21.7019 -21.0400 PRESSURE: 497350 -102.069 -88.3885 49.8031 -188.3 -203.717 234.641 -80.3104 -200.64 74.3635 GPRESSURE: 497350 -138.219 -21.1338 91.7028 -223.865 -199.183 91.1172 -9.28118 -293.086 198.938 PRESSAVG: 497350 5.50486 -67.0205 50.5666 -311.954 -78.17 257.488 -115.265 -325.987 -3.73818 GPRESSAVG: 497350 2.24564 -75.2202 54.1734 -309.086 -75.9064 240.305 -118.765 -323.088 4.15135 ENERGY: 497350 2814.0847 11836.4091 6377.7002 237.8715 -121984.1257 1459.4861 735.2912 0.0000 30895.9358 -67627.3472 300.8600 -67411.5370 -67412.8470 299.7407 -77.1409 -46.1546 456812.1812 -25.4678 -23.1698 TCL: membrane dimensions at step 246400: {16.4760853128 -15.2556495383} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 10968 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20398 20485 20818 21124 21487 22084 23266 23800 24538 25804 26533 26593 27235 27397 27763 27940 28144 28291 28861 28984 30702 30867 30945 34717 36600 36642 40810 40900 40939 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5068 5323 5608 5662 9855 9876 9906 9939 9945 10188 10320 10350 10434 10461 10596 10680 10698 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19609 19678 19693 19939 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 37432 37447 37558 37693 38086 38497 38644 38677 38746 38761 38833 39532 39694 39895 45094 45217 45439 46897 46924 TCL: Reassign waters to push at step: 246400 PRESSURE: 497400 99.1682 -569.099 -325.363 -374.247 -103.382 -74.5629 -103.249 59.4571 -189.974 GPRESSURE: 497400 39.3713 -476.629 -444.295 -361.007 -125.501 -27.6864 -53.6596 6.31263 -24.0085 PRESSAVG: 497400 -32.9902 -270.305 133.864 -187.969 71.0308 100.172 173.919 -60.4471 28.6993 GPRESSAVG: 497400 -37.8368 -256.987 127.486 -180.88 76.0541 101.076 183.009 -70.0656 29.7699 ENERGY: 497400 2824.8559 11902.2460 6378.5936 250.6760 -122344.8564 1877.9205 724.4541 0.0000 30675.8544 -67710.2560 298.7169 -67495.0108 -67496.0980 299.9532 -64.7293 -36.7126 456687.4116 22.2466 22.6624 PRESSURE: 497450 -248.992 53.6701 -298.184 189.491 -222.489 -332.678 61.2103 -16.1647 -622.918 GPRESSURE: 497450 -224.594 -51.7006 -274.161 139.438 -298.414 -334.353 160.978 104.278 -439.963 PRESSAVG: 497450 2.44366 -256.203 -292.944 -58.9611 -52.8143 -271.968 48.9826 20.3375 -5.54674 GPRESSAVG: 497450 11.8007 -255.751 -288.712 -60.678 -50.8497 -271.455 41.9879 27.4289 -10.9585 ENERGY: 497450 2730.7374 11927.7999 6290.8235 240.7668 -122188.2186 1631.3479 751.6690 0.0000 30899.5537 -67715.5204 300.8952 -67500.7381 -67499.6757 300.0850 -364.7995 -320.9904 457660.0503 -18.6391 -16.6692 TCL: membrane dimensions at step 246500: {16.5183807761 -15.2425932411} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5020 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10275 10413 10479 10575 10719 10968 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20398 20818 21124 22084 23266 23800 24538 25804 26593 27397 27763 27940 28144 28159 28291 28861 28984 30702 30867 30945 34717 36600 36642 40810 40873 40900 40939 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5200 5323 5587 5608 5662 9855 9876 9906 9939 9945 10188 10350 10434 10461 10590 10596 10680 10698 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19357 19411 19450 19609 19633 19678 19693 19939 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37432 37447 37558 37693 38086 38497 38644 38677 38746 38761 38833 39211 39694 39895 43858 45094 45217 45439 46897 TCL: Reassign waters to push at step: 246500 PRESSURE: 497500 -33.3556 205.927 -14.4402 79.9835 -83.6925 -81.5164 68.2356 209.261 -198.447 GPRESSURE: 497500 51.236 235.034 52.2836 102.719 -112.034 -98.4106 -60.4602 121.694 -216.046 PRESSAVG: 497500 -48.3494 129.06 -267.252 95.8332 82.9917 -303.765 -50.1549 21.8929 -2.09602 GPRESSAVG: 497500 -51.4181 125.333 -262.156 87.8855 68.7866 -292.659 -49.1439 18.9331 4.49031 TIMING: 497500 CPU: 6931.91, 0.0281368/step Wall: 6931.91, 0.0281368/step, 0.035171 hours remaining, 89066 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 497500 2737.7044 12056.1641 6275.4176 260.5920 -122478.3082 1800.8091 740.3088 0.0000 30741.4483 -67865.8638 299.3556 -67655.8538 -67634.5346 299.0937 -105.1649 -92.2812 456658.4808 10.8488 7.2862 PRESSURE: 497550 -279.416 218.327 381.205 142.155 482.667 217.292 352.439 136.875 -103.375 GPRESSURE: 497550 -115.696 312.405 159.995 188.559 413.929 328.109 327.477 93.0988 -135.785 PRESSAVG: 497550 -32.1368 196.024 -45.6627 106.981 27.9311 -18.0805 -22.8995 49.5753 -8.4116 GPRESSAVG: 497550 -22.7807 200.608 -45.432 105.07 22.3117 -28.8989 -30.1712 56.4176 -15.5515 ENERGY: 497550 2783.1787 11868.5985 6310.9099 253.9495 -122073.5885 1473.5444 719.6771 0.0000 30716.6691 -67947.0614 299.1143 -67734.9287 -67724.5272 299.5680 33.2920 54.1492 455941.9791 -4.2057 -5.3402 TCL: membrane dimensions at step 246600: {16.5498241267 -15.2671091746} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19711 19792 19981 20071 20398 20485 20818 21124 22084 23266 23800 24538 25804 26593 27235 27397 27763 27916 27940 28144 28159 28291 28861 28984 30867 30945 34717 36600 40810 40873 40900 40939 41710 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 5323 5608 5662 9855 9876 9906 9939 9945 10188 10350 10434 10461 10590 10596 10680 10698 10818 15249 15288 15387 15396 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19609 19633 19678 19693 19834 19939 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38761 38833 39694 39895 44917 45217 45250 45439 46897 TCL: Reassign waters to push at step: 246600 PRESSURE: 497600 -56.1724 376.427 464.642 265.402 -447.917 433.302 260.918 209.249 -1019.32 GPRESSURE: 497600 -136.956 343.531 498.846 299.952 -431.898 538.794 306.023 111.033 -930.432 PRESSAVG: 497600 23.332 190.256 137.857 100.525 63.3382 198.746 16.6761 31.5867 -19.0519 GPRESSAVG: 497600 22.7917 195.478 128.276 101.654 68.6632 207.55 24.1858 27.7337 -24.5549 ENERGY: 497600 2820.7926 11941.8121 6332.1694 235.4901 -121812.6757 1401.6471 745.9183 0.0000 30426.2092 -67908.6368 296.2859 -67692.9217 -67701.3604 298.0450 -507.8046 -499.7621 456615.0905 22.5395 22.3000 PRESSURE: 497650 -183.927 222.502 211.974 196.209 -314.36 465.066 -72.2427 176.038 -826.883 GPRESSURE: 497650 -203.827 273.467 308.23 303.595 -301.48 439.656 -16.5734 -84.3633 -754.017 PRESSAVG: 497650 -13.4786 111.915 534.595 3.75626 36.9347 340.25 237.12 37.2942 -17.2826 GPRESSAVG: 497650 -15.7445 111.808 535.298 6.15124 39.1955 337.34 244.004 32.773 -16.9358 ENERGY: 497650 2781.6643 11952.6499 6305.4936 258.0184 -122076.9430 1581.2979 720.1395 0.0000 30699.8589 -67777.8206 298.9506 -67563.4384 -67569.4495 298.7388 -441.7233 -419.7745 456324.5410 2.0578 2.1717 TCL: membrane dimensions at step 246700: {16.535274553 -15.2588744562} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9918 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20071 20398 20485 20539 20818 21124 22084 23266 23800 24538 25804 26593 27235 27397 27763 27916 27940 28144 28159 28291 28861 28984 30867 30945 34717 36600 36642 40810 40873 40900 40939 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5323 5608 5662 9855 9876 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 15249 15288 15387 15396 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19609 19633 19678 19693 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38833 39694 44917 45217 45439 46897 TCL: Reassign waters to push at step: 246700 PRESSURE: 497700 401.312 13.2996 291.753 191.131 -135.09 155.41 7.74338 157.947 -262.799 GPRESSURE: 497700 457.208 119.226 185.257 281.669 -89.5768 141.575 7.89113 126.574 -251.951 PRESSAVG: 497700 70.7001 53.7581 301.647 145.575 -102.966 206.275 6.81519 43.1967 -11.0902 GPRESSAVG: 497700 72.9381 48.9117 310.236 142.269 -93.763 204.798 -3.92592 48.2869 -12.2308 ENERGY: 497700 2742.3504 11999.2991 6324.7758 249.1592 -122252.7403 1709.6697 718.4339 0.0000 30714.0773 -67794.9749 299.0891 -67579.0227 -67586.4953 299.0656 1.1411 38.5602 455870.3424 -14.4522 -11.0186 PRESSURE: 497750 366.578 -234.837 107.106 -65.6511 -64.0876 -18.5978 -19.3964 231.903 43.1567 GPRESSURE: 497750 354.39 -144.962 85.2324 -184.025 22.8787 -37.4342 -72.4179 195.984 4.82129 PRESSAVG: 497750 -72.912 -139.434 -4.01155 81.0677 100.141 -117.527 -222.5 50.272 -11.507 GPRESSAVG: 497750 -65.4058 -145.441 -1.43533 74.8155 91.3376 -109.538 -217.737 46.0169 -15.6679 ENERGY: 497750 2743.2440 12038.4041 6338.2176 249.1118 -122144.9242 1591.0686 711.4758 0.0000 30717.2237 -67756.1785 299.1197 -67541.8918 -67540.8192 299.3396 115.2156 127.3635 456442.3277 5.2406 3.4213 TCL: membrane dimensions at step 246800: {16.56286509 -15.2812546755} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20071 20209 20398 20485 20539 20818 21124 22084 23266 23800 24538 25804 26593 27235 27397 27763 27916 27940 28144 28159 28291 28861 28984 30867 30945 34717 36600 36642 40810 40873 40900 40939 41710 42904 42922 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4996 5323 5608 5662 9855 9876 9939 9945 10188 10320 10350 10434 10461 10545 10596 10680 10698 10818 15249 15288 15387 15396 15438 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19609 19633 19678 19693 20764 21346 22462 23392 24229 24979 26110 27346 28618 30876 30882 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38833 39694 45094 45217 45439 46897 TCL: Reassign waters to push at step: 246800 PRESSURE: 497800 15.8731 -119.725 410.342 -142.89 -404.425 29.2197 393.586 128.294 251.543 GPRESSURE: 497800 27.0913 8.33547 282.222 -139.287 -390.865 77.1791 273.487 216.43 278.842 PRESSAVG: 497800 93.0935 0.414487 20.6635 84.4849 -13.6424 88.0226 -24.9766 285.401 19.4528 GPRESSAVG: 497800 81.6898 -6.06354 24.6698 96.4961 -10.2836 87.8286 -27.6515 297.146 25.0975 ENERGY: 497800 2761.1735 11921.6055 6347.3412 237.9507 -122300.3313 1769.3968 743.7402 0.0000 30662.1675 -67856.9558 298.5836 -67642.8160 -67640.5397 298.6257 -45.6698 -28.3105 456828.8303 32.9679 32.1679 PRESSURE: 497850 136.851 -55.7226 92.1142 6.29649 -284.9 324.41 12.4896 15.1747 -160.334 GPRESSURE: 497850 191.812 -31.9895 100.375 -93.4088 -240.853 224.791 -125.727 32.7697 -154.951 PRESSAVG: 497850 -36.7356 45.099 150.659 61.2943 -45.2286 78.3581 111.915 10.3125 -12.2922 GPRESSAVG: 497850 -37.26 56.7591 151.145 46.6204 -44.8313 68.604 103.816 11.1984 -11.0313 ENERGY: 497850 2730.5499 12004.8983 6404.0634 235.2942 -122362.2472 1758.3755 719.5641 0.0000 30675.3396 -67834.1621 298.7119 -67620.9788 -67616.1395 299.2241 -102.7944 -67.9975 457405.4038 -31.4188 -31.0409 TCL: membrane dimensions at step 246900: {16.5655915627 -15.3009509071} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20071 20209 20485 20539 20818 21124 22084 23266 23800 24538 25804 26593 27235 27397 27763 27940 28144 28159 28861 28984 30867 30945 34717 36600 36642 40810 40873 40900 40939 41710 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5200 5323 5608 5662 9855 9876 9906 9939 9945 10188 10320 10350 10434 10461 10545 10596 10680 10698 14955 15249 15288 15387 15396 15825 16026 16068 19030 19060 19123 19333 19357 19411 19450 19609 19633 19678 19693 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38833 39694 44884 44917 45217 45439 46897 46924 TCL: Reassign waters to push at step: 246900 PRESSURE: 497900 -119.734 -509.832 172.838 -273.971 -186.442 287.474 -318.002 -64.8267 -38.9558 GPRESSURE: 497900 -54.4405 -389.964 156.931 -307.393 -295.402 264.012 -365.03 -149.561 83.8713 PRESSAVG: 497900 -101.806 -190.154 314.857 23.3706 -32.9505 334.356 1.34084 -51.7712 84.3856 GPRESSAVG: 497900 -89.7604 -193.755 314.585 30.9133 -42.9362 334.896 6.95732 -51.5204 80.0401 ENERGY: 497900 2697.4796 11857.8256 6342.1440 233.9660 -122236.5944 1557.1364 740.4725 0.0000 30974.3090 -67833.2611 301.6232 -67622.0244 -67608.4981 299.0936 -115.0439 -88.6572 457108.9968 -16.7904 -17.5522 PRESSURE: 497950 -513.498 -54.4677 68.2772 52.1393 -255.728 -110.81 15.8031 -296.378 430.813 GPRESSURE: 497950 -562.013 96.6381 -21.4252 -69.9933 -139.487 -212.669 47.7913 -411.76 376.774 PRESSAVG: 497950 52.3863 -229.804 168.326 -70.0371 51.9972 -35.6897 -119.775 -286.729 -50.6685 GPRESSAVG: 497950 42.3819 -227.999 175.26 -67.5341 58.5294 -25.8426 -113.819 -298.146 -47.6612 ENERGY: 497950 2744.8818 11917.0533 6418.1563 245.4307 -122152.2529 1545.7024 721.3188 0.0000 30761.5458 -67798.1636 299.5513 -67582.5582 -67587.7641 299.6195 -112.8044 -108.2417 456586.4779 17.9050 17.7500 TCL: membrane dimensions at step 247000: {16.5964177997 -15.3432391377} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10275 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 20539 20818 21124 22084 23266 23800 24538 25804 26593 27235 27397 27763 27916 27940 28144 28159 28861 30867 30945 34717 36600 36642 40810 40873 40900 40939 41038 41710 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 5200 5608 5662 6058 9855 9876 9906 9939 9945 10188 10320 10350 10434 10461 10545 10590 10596 10680 10698 15249 15288 15387 15396 15471 15825 16026 16068 19030 19060 19123 19333 19357 19411 19450 19609 19633 19678 19693 20764 21346 22462 23392 24229 24979 26110 27346 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38761 38833 38914 39694 39895 44917 45217 45439 46897 46924 TCL: Reassign waters to push at step: 247000 WRITING COORDINATES TO DCD FILE AT STEP 498000 WRITING COORDINATES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 498000 -182.299 24.5544 -73.5874 83.4981 171.821 59.4326 -118.751 303.245 159.049 GPRESSURE: 498000 -180.855 -34.0451 -7.81073 123.81 141.132 18.4333 -194.615 289.438 263.757 PRESSAVG: 498000 37.078 -144.122 -148.724 -43.9737 -25.5589 10.1232 -187.157 64.2074 10.9661 GPRESSAVG: 498000 37.1868 -138.433 -159.045 -49.5341 -23.8102 7.4799 -185.7 70.2791 12.5692 TIMING: 498000 CPU: 6946, 0.0281802/step Wall: 6946, 0.0281802/step, 0.0313114 hours remaining, 89302 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 498000 2742.2282 12033.3368 6362.8545 246.3532 -122515.0557 1899.3347 740.8259 0.0000 30729.7561 -67760.3663 299.2418 -67544.9153 -67551.6483 299.2755 49.5237 74.6781 456424.5359 7.4951 8.6486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 498000 PRESSURE: 498050 -276.706 89.2939 -26.3791 37.4532 164.538 -0.559959 83.96 232.379 -50.8054 GPRESSURE: 498050 -202.003 200.143 -55.3369 50.6214 135.544 106.352 136.241 154.749 -25.0402 PRESSAVG: 498050 25.8495 89.5079 -42.6492 53.2192 25.6707 -25.8776 10.9131 295.144 74.1981 GPRESSAVG: 498050 24.9011 80.9423 -39.6165 64.5105 26.3559 -30.3967 21.7372 294.011 80.7679 ENERGY: 498050 2709.4733 11977.1835 6375.4943 227.4218 -122033.0449 1651.9682 735.9280 0.0000 30566.9325 -67788.6435 297.6562 -67572.7502 -67577.7461 299.4057 -54.3245 -30.4999 456593.2019 41.9061 44.0083 TCL: membrane dimensions at step 247100: {16.557047222 -15.3285712049} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10275 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 20539 21124 22084 23266 23800 24538 25804 26593 27397 27763 27940 28144 28159 28291 28861 28984 30867 30945 32708 34717 36600 36642 40810 40873 40900 40939 41038 41710 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5200 5608 5662 9855 9876 9906 9939 9945 10188 10320 10350 10434 10461 10545 10596 10680 10698 14955 15249 15387 15396 15471 15825 16026 16068 19030 19060 19123 19357 19411 19450 19609 19633 19678 19693 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38746 38833 39694 39895 44917 45217 45439 46897 46924 TCL: Reassign waters to push at step: 247100 PRESSURE: 498100 -379.61 -42.9493 469.916 -159.433 -584.272 -312.857 523.61 -219.665 16.5314 GPRESSURE: 498100 -332.657 77.4479 351.931 -90.82 -617.831 -366.263 497.737 -246.458 50.6667 PRESSAVG: 498100 -46.3792 156.971 -9.25925 67.7585 1.22587 -56.8767 88.1452 92.6502 41.4178 GPRESSAVG: 498100 -36.8242 162.177 -9.25772 62.199 -2.99769 -56.6849 74.12 83.672 39.8638 ENERGY: 498100 2761.4194 11934.7362 6344.5796 248.3890 -122224.9467 1588.9130 734.5241 0.0000 30840.8667 -67771.5186 300.3237 -67562.9917 -67542.7217 299.4194 -315.7836 -299.9404 456056.4468 -1.2452 0.0140 PRESSURE: 498150 -87.2269 -112.071 24.9633 -164.887 -554.083 314.867 -136.572 -104.175 -94.1944 GPRESSURE: 498150 -49.7276 -140.972 50.7805 -246.463 -445.828 335.11 9.31457 -63.4136 -148.678 PRESSAVG: 498150 -76.2826 -59.6657 91.0948 -139.975 68.6899 113.11 18.7505 -53.625 94.1402 GPRESSAVG: 498150 -79.11 -54.5861 102.511 -142.897 80.7203 108.974 21.8582 -52.6532 87.3306 ENERGY: 498150 2676.7630 12004.8986 6359.3479 249.0217 -122039.2032 1673.8023 714.5753 0.0000 30789.6631 -67571.1314 299.8251 -67355.6656 -67364.7462 299.8916 -245.1680 -214.7447 456759.0199 28.8492 29.6470 TCL: membrane dimensions at step 247200: {16.558178595 -15.3289251964} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20071 20209 20398 20485 20539 21124 22084 23266 23800 24538 25804 26593 27235 27397 27763 27940 28144 28159 28291 28861 28984 30867 30945 32708 34717 36600 36642 40810 40873 40900 40939 41710 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 4867 5200 5608 5662 6058 9855 9876 9906 9939 9945 10188 10350 10434 10461 10545 10590 10596 10680 10698 14955 15249 15288 15387 15396 15438 15471 15825 16026 16068 19030 19060 19123 19234 19333 19357 19411 19450 19609 19633 19678 19693 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 30897 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 37693 38086 38497 38644 38671 38677 38746 38833 39694 40147 44917 45217 45439 46897 TCL: Reassign waters to push at step: 247200 PRESSURE: 498200 491.367 -314.546 367.198 -384.007 334.003 -46.6903 -63.9693 -628.469 443.097 GPRESSURE: 498200 426.175 -222.33 324.474 -442.708 367.698 48.2541 -22.6999 -411.463 582.197 PRESSAVG: 498200 77.2585 -101.024 223.995 -161.519 -18.735 271.335 -140.547 -290.26 -30.2236 GPRESSAVG: 498200 79.1343 -115.366 216.837 -163.316 -21.3778 272.097 -137.241 -283.613 -25.9642 ENERGY: 498200 2658.1074 12023.5487 6302.9621 255.3261 -122310.9316 1968.2832 705.3202 0.0000 30882.9755 -67514.4083 300.7338 -67300.9234 -67298.9781 300.5989 422.8223 458.6899 456969.1731 9.4333 10.5974 PRESSURE: 498250 -347.586 -18.1653 199.68 15.0927 188.476 -2.72812 -17.0521 -32.7201 430.109 GPRESSURE: 498250 -205.29 -3.08252 133.559 6.93012 108.717 -70.6559 78.9188 97.4011 427.823 PRESSAVG: 498250 -80.6109 21.1775 105.163 -23.5455 151.071 135.786 -226.027 -141.377 -81.19 GPRESSAVG: 498250 -77.494 14.222 105.896 -13.9225 145.867 128.044 -214.488 -139.63 -86.7268 ENERGY: 498250 2754.5336 11966.2851 6347.2408 254.7613 -122400.5621 1964.8843 718.2935 0.0000 30798.4014 -67596.1622 299.9102 -67385.8898 -67370.6306 299.6278 90.3329 110.4166 457420.8574 -3.5765 -6.1180 TCL: membrane dimensions at step 247300: {16.551833923 -15.351077304} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19711 19981 20071 20209 20398 20485 20539 20818 21124 22084 23266 23800 24538 25804 26533 26593 27235 27397 27763 27940 28144 28291 28861 28984 30867 30945 32708 34717 36600 36642 40810 40873 40900 40939 41710 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4867 5200 5323 5608 5662 6058 9855 9876 9906 9945 10188 10350 10434 10461 10545 10590 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 19030 19060 19234 19333 19357 19411 19564 19609 19633 19678 19693 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38833 39694 44917 45217 45439 46897 TCL: Reassign waters to push at step: 247300 PRESSURE: 498300 260.318 -61.9766 144.907 22.9064 234.68 352.161 66.4761 501.675 244.951 GPRESSURE: 498300 212.048 -146.81 294.11 43.2917 217.241 346.68 -56.7343 558.932 414.09 PRESSAVG: 498300 -19.6119 -34.7264 107.862 22.0411 20.5148 116.301 -62.3452 246.743 14.1305 GPRESSAVG: 498300 -27.8249 -34.4548 105.51 3.08291 18.2685 123.799 -65.3832 238.149 22.9384 ENERGY: 498300 2733.6060 11886.5960 6266.8588 270.3162 -122230.6144 1874.4695 709.0713 0.0000 30979.2842 -67510.4124 301.6716 -67297.1463 -67292.9716 300.1107 246.6498 281.1260 457662.4257 5.0111 4.4606 PRESSURE: 498350 -402.985 -87.939 148.86 348.228 -452.018 -329.859 160.951 -129.724 274.222 GPRESSURE: 498350 -429.439 -102.348 112.387 352.691 -337.866 -337.146 144.946 11.6035 217.691 PRESSAVG: 498350 -67.0157 -107.01 43.5149 189.168 -41.204 -63.2951 -34.3352 103.893 -27.7758 GPRESSAVG: 498350 -60.8325 -104.777 49.5698 210.646 -34.7936 -66.9669 -47.2502 103.638 -33.2083 ENERGY: 498350 2751.7215 11960.4125 6287.3392 258.3857 -121737.8911 1389.9050 711.1948 0.0000 31025.2328 -67353.6996 302.1191 -67140.2516 -67136.6916 300.7170 -193.5935 -183.2045 458777.3086 -45.3318 -42.9448 TCL: membrane dimensions at step 247400: {16.5379214199 -15.447029453} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19822 19981 20071 20209 20398 20485 20539 20818 21124 22084 23266 23452 23800 24538 25804 26533 26593 27235 27397 27763 28144 28291 28861 28984 30867 30945 32708 34717 36600 36642 40810 40900 40939 41710 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4681 4771 4855 4867 5200 5323 5608 5662 6058 9855 9876 9906 9939 9945 10188 10350 10434 10461 10545 10590 10596 10680 10698 15249 15387 15396 15438 15471 15825 16026 16068 19030 19060 19333 19357 19411 19450 19564 19609 19678 19693 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38833 38914 39532 39694 40147 44917 45217 45439 46897 TCL: Reassign waters to push at step: 247400 PRESSURE: 498400 421.339 -226.061 179.711 -34.3119 -171.724 -255.619 469.578 -299.665 -419.499 GPRESSURE: 498400 455.834 -149.793 114.791 -167.855 -193.862 -280.619 629.628 -180.717 -356.041 PRESSAVG: 498400 -69.1623 -61.1874 115.91 294.146 -21.4137 -32.2335 317.104 45.4727 -9.91531 GPRESSAVG: 498400 -67.2116 -58.7547 108.881 279.704 -23.7342 -30.9807 329.618 45.5977 -0.183352 ENERGY: 498400 2800.8564 12020.5931 6326.4232 236.3496 -121842.6430 1645.6373 718.0569 0.0000 30825.8710 -67268.8555 300.1777 -67052.8827 -67055.7323 300.7412 -56.6281 -31.3564 457885.2784 -33.4971 -30.3764 PRESSURE: 498450 -416.325 -60.2019 -202.871 -173.979 -12.8921 -111.934 -88.3823 -311.931 553.239 GPRESSURE: 498450 -352.642 -47.5556 -120.421 -168.319 -2.70514 13.0586 -146.811 -278.252 553.397 PRESSAVG: 498450 38.6299 -203.374 42.7976 -186.906 -2.27868 -33.23 261.894 -170.066 -79.9656 GPRESSAVG: 498450 41.5848 -202.574 36.4043 -186.904 5.8263 -28.8402 270.664 -165.415 -86.8877 ENERGY: 498450 2814.0024 11973.2735 6323.0056 267.8162 -122211.2736 1763.9423 723.6152 0.0000 31069.8395 -67275.7789 302.5534 -67058.1977 -67064.2629 300.6986 41.3408 66.0168 457740.3052 -14.5381 -13.1589 TCL: membrane dimensions at step 247500: {16.5086646064 -15.4228222837} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9882 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19822 19981 20071 20209 20485 20539 20818 21124 22084 23266 23800 24538 25804 26593 27397 27763 28144 28861 28984 30867 30945 32708 34717 36600 36642 40810 40900 40939 41038 41710 42904 42922 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4855 4867 5200 5323 5608 5662 9855 9876 9906 9945 10188 10350 10434 10461 10545 10590 10596 10680 10698 10818 15249 15387 15396 15438 15471 15825 16068 19030 19060 19333 19357 19411 19609 19678 19693 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 30897 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38833 38914 39694 43858 44917 45217 45439 46897 TCL: Reassign waters to push at step: 247500 PRESSURE: 498500 0.608839 195.336 2.48758 -49.7612 546.081 -50.6276 -235.46 -208.762 12.5234 GPRESSURE: 498500 108.783 334.944 35.0564 -12.8653 436.824 -67.598 -260.444 -238.896 90.6391 PRESSAVG: 498500 58.7518 87.9402 156.232 -109.823 -12.6478 -36.5048 21.8287 -184.376 -42.9978 GPRESSAVG: 498500 55.0853 82.0098 165.421 -92.9749 -14.9959 -37.1908 18.249 -180.267 -37.3463 TIMING: 498500 CPU: 6960.03, 0.0280639/step Wall: 6960.03, 0.0280639/step, 0.0272843 hours remaining, 89039 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 498500 2754.7611 12032.3250 6381.0856 248.0919 -122329.2026 1997.3717 714.1449 0.0000 30925.8929 -67275.5295 301.1517 -67058.1470 -67060.7203 301.9501 186.4044 212.0819 457252.8959 1.0354 0.9144 PRESSURE: 498550 -159.982 15.7048 319.927 -153.329 -184.235 17.7352 -116.911 314.494 141.339 GPRESSURE: 498550 -184.969 65.2233 300.929 -233.442 12.234 -80.6824 -258.821 344.273 50.5194 PRESSAVG: 498550 -90.9834 147.197 259.886 -84.3539 6.54469 204.178 -61.3803 287.63 7.57283 GPRESSAVG: 498550 -88.9965 148.666 261.307 -94.1596 4.77592 197.745 -61.4285 278.755 4.47656 ENERGY: 498550 2764.7777 11893.1026 6354.6502 253.3679 -121904.5231 1681.8197 722.2441 0.0000 31050.7953 -67183.7655 302.3680 -66972.7359 -66954.1233 301.3869 -67.6261 -40.7386 458242.8933 -25.6220 -26.5813 TCL: membrane dimensions at step 247600: {16.470548882 -15.3677946578} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9882 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19792 19822 19981 20071 20209 20485 20539 21124 22084 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27916 27940 28144 28861 28984 30867 30945 32708 34717 36600 36642 40810 40900 40939 41038 41710 42904 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 4996 5200 5323 5608 5662 6058 9855 9876 9906 9945 10188 10350 10434 10461 10545 10596 10680 10698 15249 15387 15396 15438 15471 15825 16026 16068 19030 19060 19123 19333 19357 19411 19450 19564 19609 19678 19693 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38233 38497 38644 38677 38746 38833 39694 43858 44917 45217 45439 46897 46924 TCL: Reassign waters to push at step: 247600 PRESSURE: 498600 -606.626 328.697 636.571 331.21 142.341 230.863 270.483 585.454 -273.238 GPRESSURE: 498600 -598.849 249.331 642.883 468.508 100.05 109.887 85.5313 676.509 -194.004 PRESSAVG: 498600 56.3722 161.066 524.665 48.1639 27.9657 -38.804 39.6531 292.013 55.7462 GPRESSAVG: 498600 56.9074 158.236 513.271 50.2514 32.174 -40.0666 38.9013 289.675 56.1316 ENERGY: 498600 2829.4360 11981.7755 6390.0385 258.4187 -122027.6702 1579.1857 740.1872 0.0000 30965.0673 -67283.5613 301.5332 -67064.3126 -67075.8378 301.7074 -245.8411 -230.9345 457557.8251 46.6947 48.4043 PRESSURE: 498650 -99.4565 109.636 217.804 366.876 443.514 11.9898 223.138 89.9582 -832.309 GPRESSURE: 498650 39.931 156.909 245.838 174.404 403.936 210.882 329.999 80.7948 -841.091 PRESSAVG: 498650 -48.171 23.6162 328.871 188.152 55.3327 -59.9111 193.924 165.268 -22.9366 GPRESSAVG: 498650 -42.1927 23.9225 339.812 186.558 50.1189 -55.2318 190.699 168.366 -21.9313 ENERGY: 498650 2752.3230 12081.9644 6331.1992 277.4990 -122198.8259 1741.9422 749.8354 0.0000 30860.3769 -67403.6860 300.5137 -67188.3102 -67185.7329 300.8575 -162.7504 -132.4081 456631.8431 -5.2583 -4.6683 TCL: membrane dimensions at step 247700: {16.4771435148 -15.357843476} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9882 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20485 20539 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27916 27940 28144 28861 30867 30945 32708 34717 36600 36642 40810 40900 40939 41038 41710 42904 42922 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 4867 4996 5200 5323 5608 5662 6058 9855 9876 9906 9945 10188 10350 10434 10461 10545 10596 10680 10698 15093 15249 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19123 19333 19357 19411 19450 19609 19633 19678 19693 19939 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38233 38497 38644 38677 38761 38833 39694 43858 44917 45217 46897 46924 TCL: Reassign waters to push at step: 247700 PRESSURE: 498700 327.871 207.398 -168.502 379.837 -232.62 -303.605 -70.4443 -226.784 201.539 GPRESSURE: 498700 335.216 30.3638 -97.1665 307.592 -112.377 -125.547 -204.475 -130.928 104.921 PRESSAVG: 498700 -130.148 -70.4952 45.2523 165.18 73.5793 -222.236 145.016 -139.92 -148.068 GPRESSAVG: 498700 -133.224 -72.019 41.0965 160.696 75.8872 -225.141 139.469 -143.559 -154.017 ENERGY: 498700 2734.0644 12038.2838 6393.6471 261.4281 -122409.6603 1779.9298 747.4524 0.0000 30988.6869 -67466.1678 301.7632 -67250.0421 -67254.6138 301.1805 98.9303 109.2534 456100.0811 -68.2123 -70.4511 PRESSURE: 498750 97.8576 -364.305 -284.553 -325.484 382.783 107.965 78.6096 39.4308 170.584 GPRESSURE: 498750 104.377 -376.006 -182.542 -49.8596 489.071 55.087 49.959 -72.4262 162.97 PRESSAVG: 498750 78.005 -195.618 -308.26 -76.0993 87.3518 11.6442 -89.9534 -42.333 133.763 GPRESSAVG: 498750 73.1348 -200.533 -309.043 -64.626 85.354 20.4193 -88.3924 -45.9859 137.622 ENERGY: 498750 2771.2295 11878.9089 6306.0034 253.6725 -122455.3616 2074.3903 722.8713 0.0000 30873.3972 -67574.8884 300.6405 -67357.6928 -67366.8167 301.6036 217.0750 252.1390 455298.2264 99.7067 98.7038 TCL: membrane dimensions at step 247800: {16.4639463396 -15.3894774578} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9882 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20485 20539 20818 21124 23266 23800 24538 25804 25921 26533 26593 27397 27763 27916 27940 28144 28861 30867 30945 34717 36600 36642 40810 40900 40939 41710 42904 42922 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 5200 5323 5608 5662 6058 9855 9906 9945 10188 10350 10434 10461 10590 10596 10680 10698 15249 15387 15396 15438 15471 15825 16068 16077 19030 19060 19333 19357 19411 19609 19633 19678 19693 19939 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38497 38644 38677 38746 38761 38833 39694 43858 44917 45217 45439 46897 46924 TCL: Reassign waters to push at step: 247800 PRESSURE: 498800 -648.652 -60.197 -343.077 -128.029 228.48 -90.2556 -80.3512 -323.113 -110.374 GPRESSURE: 498800 -520.361 33.008 -229.521 -105.501 151.133 -31.2154 67.5507 -225.54 -114.302 PRESSAVG: 498800 -38.9579 -195.144 -420.874 -238.708 12.4721 48.0209 -44.1876 -81.1046 77.0924 GPRESSAVG: 498800 -35.7359 -183.048 -403.245 -251.579 7.67991 28.2195 -34.6553 -73.5662 71.2393 ENERGY: 498800 2741.5199 11938.7348 6381.6459 253.3997 -122007.6198 1595.6069 700.6709 0.0000 30804.8822 -67591.1595 299.9733 -67378.2345 -67371.4590 299.6906 -176.8488 -161.1767 456495.3408 16.8689 14.3944 PRESSURE: 498850 -70.5675 301.94 266.319 156.58 -819.862 584.731 390.732 578.368 -974.879 GPRESSURE: 498850 -180.628 175.573 263.587 219.701 -763.035 550.979 356.296 483.405 -906.54 PRESSAVG: 498850 62.2686 277.871 -54.1165 178.403 51.8721 112.223 142.69 40.5734 -49.1279 GPRESSAVG: 498850 65.843 258.874 -59.9125 185.314 52.6066 113.893 143.51 30.7462 -51.2168 ENERGY: 498850 2786.7998 12066.6677 6286.0051 247.6645 -121906.0593 1278.5495 732.3069 0.0000 30940.3534 -67567.7125 301.2925 -67351.5175 -67357.1877 299.8160 -621.7697 -616.7341 457235.0486 21.6709 22.4109 TCL: membrane dimensions at step 247900: {16.5071186959 -15.410300317} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9882 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20485 20539 21124 23266 23800 24538 25804 25921 26593 27235 27397 27763 27916 27940 28144 28861 30867 30945 34711 34717 36600 40810 40900 41710 42904 42922 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5200 5323 5608 5662 6058 9855 9906 9945 10188 10320 10350 10434 10461 10596 10680 10698 15249 15387 15396 15438 15471 15825 16026 16068 19030 19060 19333 19357 19411 19564 19609 19633 19678 19693 19744 19939 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38761 38833 38914 39694 43858 44917 45094 45217 45439 46897 TCL: Reassign waters to push at step: 247900 PRESSURE: 498900 606.987 245.783 247.03 -1.82796 23.4588 -533.104 109.146 -395.358 520.078 GPRESSURE: 498900 692.663 574.814 259.887 -53.4004 49.4652 -373.73 132.66 -227.547 447.736 PRESSAVG: 498900 -5.71977 375.621 142.47 156.177 -175.117 -84.575 184.655 10.3968 -60.8889 GPRESSAVG: 498900 -8.20203 380.483 154.932 161.078 -167.687 -84.5739 165.063 25.3174 -64.9852 ENERGY: 498900 2711.9815 12088.5236 6374.5615 263.8223 -122319.0721 1754.1916 734.6436 0.0000 30922.5406 -67468.8074 301.1191 -67254.4434 -67252.7801 300.3065 383.5079 396.6217 456612.5366 -80.5752 -80.2914 PRESSURE: 498950 -56.6242 -58.9368 -206.165 -7.87586 137.805 180.483 -681.841 131.564 -784.704 GPRESSURE: 498950 -22.585 -77.7486 -242.839 -116.129 136.596 239.718 -522.387 110.893 -756.163 PRESSAVG: 498950 -14.2144 155.698 143.699 63.5547 79.7399 -137.813 -254.73 -105.747 -169.537 GPRESSAVG: 498950 -2.23851 172.909 127.28 56.0896 72.2993 -134.753 -248.579 -113.675 -172.382 ENERGY: 498950 2785.2213 12016.7168 6298.7691 265.3867 -122196.4164 1587.9509 729.4085 0.0000 30958.0679 -67554.8953 301.4650 -67336.6017 -67347.7689 300.4779 -234.5077 -214.0505 457359.1415 -34.6703 -34.1070 TCL: membrane dimensions at step 248000: {16.5267446646 -15.4353525758} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 20539 20818 21124 22084 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27916 27940 28144 28861 28984 30867 30945 32708 34717 36600 36642 40810 40900 40939 41038 41710 42904 42922 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5200 5323 5608 5662 6058 9855 9906 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 15249 15387 15396 15438 15471 15825 16068 16077 19030 19060 19333 19357 19411 19450 19609 19678 19693 19744 19939 20764 21346 22315 22462 24229 24979 26110 27346 27514 28618 30876 30882 30897 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38497 38644 38671 38677 38746 38761 38833 39694 43858 44917 45439 46897 TCL: Reassign waters to push at step: 248000 PRESSURE: 499000 -495.441 -349.055 -392.521 -205.854 689.785 22.4898 -251.133 -127.81 111.13 GPRESSURE: 499000 -492.189 -415.481 -361.861 -258.53 634.184 34.7753 -303.794 -183.112 209.891 PRESSAVG: 499000 -11.0974 -230.827 -244.418 -176.322 -97.5872 157.04 -421.8 63.698 -28.3772 GPRESSAVG: 499000 -10.3987 -231.338 -232.774 -179.815 -104.269 159.749 -422.195 58.5595 -27.329 TIMING: 499000 CPU: 6974.13, 0.0282059/step Wall: 6974.13, 0.0282059/step, 0.0235049 hours remaining, 89187 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 499000 2673.2055 12135.3621 6320.2204 263.2734 -122161.1832 1723.3524 722.5295 0.0000 30708.3535 -67614.8863 299.0334 -67399.9405 -67400.9838 300.4421 101.8247 117.2952 457093.4706 -45.6873 -47.3322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 499000 WRITING COORDINATES TO DCD FILE AT STEP 499000 WRITING COORDINATES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 499050 107.242 -320.193 -500.506 98.0949 145.13 303.724 9.46848 186.57 -86.2385 GPRESSURE: 499050 60.5424 -294.54 -502.125 102.716 285.312 298.768 18.0945 146.784 -102.653 PRESSAVG: 499050 23.523 -315.988 -356.099 -43.4278 -45.6544 26.4737 16.1744 -97.3088 -13.7955 GPRESSAVG: 499050 13.8924 -313.796 -353.759 -37.9956 -39.6869 24.4451 12.3855 -95.6341 -12.069 ENERGY: 499050 2829.0521 12057.6861 6326.6809 239.8369 -122346.8808 1917.2196 729.1793 0.0000 30658.4204 -67588.8054 298.5471 -67373.1048 -67376.9201 300.1893 55.3777 81.0671 456709.7410 -11.9757 -12.6212 TCL: membrane dimensions at step 248100: {16.5390691017 -15.4156313731} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20398 20485 20539 20818 21124 22084 23266 23800 24538 25804 25921 26533 26593 27397 27763 27916 27940 28144 28861 30867 30945 32708 34717 36600 36642 40810 40900 41038 41710 42904 42922 43003 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4681 4702 4771 4855 4867 5200 5323 5608 5662 6058 9855 9906 9945 10188 10320 10350 10434 10461 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19564 19609 19678 19693 19744 19939 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38233 38497 38644 38677 38746 38761 38833 39694 43858 44884 44917 45031 45217 45439 46897 TCL: Reassign waters to push at step: 248100 PRESSURE: 499100 67.5505 -179.213 -338.1 200.303 511.102 104.778 -179.784 -47.3629 855.704 GPRESSURE: 499100 59.281 -314.675 -338.316 124.366 477.823 61.2342 -164.836 -35.3363 989.84 PRESSAVG: 499100 29.4497 -434.591 -394.542 25.123 96.0342 25.5798 -26.3149 -139.021 -40.9117 GPRESSAVG: 499100 29.9795 -436.736 -395.983 32.9423 91.0013 33.4684 -11.101 -133.1 -38.7295 ENERGY: 499100 2754.2708 12127.1400 6358.0833 234.5421 -122331.9416 1919.7571 731.0320 0.0000 30672.2459 -67534.8704 298.6817 -67316.9951 -67331.0830 299.9355 478.1188 508.9813 456608.6953 28.1907 27.4171 PRESSURE: 499150 133.779 -33.6115 21.0863 188.464 -449.123 101.553 -229.254 -11.8512 614.209 GPRESSURE: 499150 264.426 -138.18 -63.0488 166.957 -301.845 10.6847 -152.995 171.754 473.501 PRESSAVG: 499150 -63.8459 -134.43 -45.2763 147.94 -85.4686 156.617 -32.9038 6.18434 0.780912 GPRESSAVG: 499150 -55.5243 -131.693 -47.0504 142.593 -89.4699 157.036 -41.7488 13.6367 -3.84625 ENERGY: 499150 2723.9180 12101.2317 6247.1284 239.5456 -122289.8437 1753.7160 729.3484 0.0000 30951.7774 -67543.1782 301.4038 -67331.3967 -67322.0641 300.9669 99.6219 145.3608 456905.6818 -49.5112 -49.6135 TCL: membrane dimensions at step 248200: {16.5789232646 -15.3590126752} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 20539 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27916 27940 28144 28861 28984 30867 30945 32708 34717 36600 36642 40810 40900 41710 42904 42922 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5200 5323 5608 5662 6058 9855 9906 9939 9945 10188 10350 10434 10461 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 19030 19060 19333 19357 19411 19609 19678 19693 19939 20764 21346 22315 22462 24229 24979 26110 27346 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38677 38761 38833 39211 39694 44917 45031 45217 45439 46897 46924 TCL: Reassign waters to push at step: 248200 PRESSURE: 499200 -97.1188 -8.28185 248.111 -29.458 84.5765 349.502 -336.104 308.958 128.095 GPRESSURE: 499200 -142.301 -108.314 251.102 206.358 122.291 334.146 -361.524 193.681 185.199 PRESSAVG: 499200 9.86434 63.3432 322.045 128.548 58.7737 61.8458 -121.873 79.3134 17.7898 GPRESSAVG: 499200 6.81891 58.9932 318.481 135.306 57.8238 55.9584 -124.969 69.5404 20.6447 ENERGY: 499200 2742.4106 11974.0319 6332.5786 231.9080 -122051.8864 1712.7268 755.4026 0.0000 30690.0568 -67612.7711 298.8552 -67397.6554 -67398.1219 300.6461 38.5177 55.0630 456774.8287 28.8093 28.4291 PRESSURE: 499250 -448.3 -192.495 67.9026 -175.835 182.114 228.902 -253.809 -36.6891 -144.142 GPRESSURE: 499250 -381.301 -227.789 -183.129 -222.343 258.753 201.702 -117.117 -7.95297 -255.272 PRESSAVG: 499250 -21.0277 123.271 406.152 66.2952 -10.319 223.407 -115.249 35.0636 -120.851 GPRESSAVG: 499250 -26.2295 133.362 406.578 59.8431 -13.6035 225.012 -109.457 36.1689 -112.891 ENERGY: 499250 2770.1007 11982.1001 6315.5494 244.4241 -122122.6419 1617.6645 723.5276 0.0000 30841.3379 -67627.9376 300.3283 -67414.5546 -67410.7811 299.4962 -136.7759 -125.9399 457056.8717 -50.7324 -50.9081 TCL: membrane dimensions at step 248300: {16.5758499863 -15.4254555664} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 20539 20818 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27916 27940 28144 28861 28984 30867 30945 32708 34717 36600 36642 40810 40900 40939 41710 42904 42922 43003 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 5200 5323 5608 5662 6058 9855 9906 9945 10188 10320 10350 10434 10461 10545 10596 10680 10698 10818 15249 15288 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19609 19678 19693 19744 20764 21346 22462 24229 24979 26110 27346 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 37693 38086 38233 38497 38644 38677 38761 38833 39211 39694 40147 43858 44884 44917 45031 45217 45439 46897 TCL: Reassign waters to push at step: 248300 PRESSURE: 499300 -342.939 -194.923 -224.396 -100.128 207.128 -14.6868 -18.551 -310.271 -834.371 GPRESSURE: 499300 -239.593 -337.771 -128.636 14.8516 216.109 153.825 37.3561 -369.964 -892.65 PRESSAVG: 499300 -45.3311 -139.751 -107.15 0.867902 26.9433 32.0327 -117.67 -203.609 -5.10578 GPRESSAVG: 499300 -32.482 -139.646 -102.629 0.842653 33.1246 26.3752 -119.197 -196.802 -17.7139 ENERGY: 499300 2732.2491 12081.4702 6364.7848 249.1285 -122033.7527 1535.4719 743.9397 0.0000 30693.2989 -67633.4096 298.8868 -67416.9860 -67426.0718 299.8019 -323.3938 -305.3779 457579.2064 -7.8312 -5.6904 PRESSURE: 499350 -66.6928 -136.719 30.3175 -252.727 430.29 260.393 443.627 -136.188 -551.337 GPRESSURE: 499350 -172.287 -220.667 -0.925159 -349.579 479.337 258.272 328.856 -83.5883 -465.62 PRESSAVG: 499350 -21.969 -184.957 -301.095 -222.756 14.5125 223.477 60.5477 -116.352 -15.7078 GPRESSAVG: 499350 -23.2883 -190.663 -299.683 -225.522 12.1933 225.9 50.4011 -119.335 -6.90032 ENERGY: 499350 2756.5304 12037.6794 6342.8986 250.8160 -122253.0132 1688.5145 707.0553 0.0000 30733.9103 -67735.6086 299.2822 -67518.7428 -67525.6260 299.7606 -62.5801 -52.8566 456981.8826 -7.7214 -5.9984 LDB: TIME 6994.34 LOAD: AVG 2.60662 MAX 2.74106 PROXIES: TOTAL 448 MAXPE 7 MAXPATCH 7 None 0.690029 LDB: TIME 6994.35 LOAD: AVG 2.60662 MAX 2.65816 PROXIES: TOTAL 457 MAXPE 9 MAXPATCH 9 Refine 0.690029 TCL: membrane dimensions at step 248400: {16.5806963092 -15.3839920839} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20485 20539 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27916 27940 28144 28291 28861 28984 30867 30945 32708 34717 36600 36642 40810 40873 40900 40939 41710 42904 42922 43003 46624 46627 TCL: Waters to push Down: 4444 4480 4552 4582 4585 4624 4651 4681 4771 4855 5200 5323 5608 5662 9855 9906 9945 10188 10350 10434 10461 10545 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16068 16077 19030 19060 19357 19411 19450 19609 19678 19693 19744 19939 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38497 38644 38677 38746 38761 38833 39211 39694 40147 43858 44884 44917 45217 45439 46897 TCL: Reassign waters to push at step: 248400 PRESSURE: 499400 -50.6492 129.579 -372.606 -45.7829 114.373 -97.1409 134.183 -343.324 -289.583 GPRESSURE: 499400 -64.7571 202.791 -434.16 -24.5318 143.224 -77.9077 122.372 -188.717 -194.407 PRESSAVG: 499400 1.18424 -134.875 -296.861 -270.813 -93.6015 197.148 101.033 -126.835 -43.7563 GPRESSAVG: 499400 -4.22519 -131.569 -295.673 -262.282 -93.9579 199.685 102.518 -125.524 -36.6691 ENERGY: 499400 2754.7458 12112.3387 6356.9439 233.3509 -122150.5236 1668.4485 736.1449 0.0000 30660.3751 -67628.1757 298.5661 -67412.9863 -67418.4934 299.8171 -75.2863 -38.6470 457581.2808 -45.3912 -44.9507 PRESSURE: 499450 186.413 181.916 -150.488 -158.041 -196.199 192.321 -7.79265 274.279 163.591 GPRESSURE: 499450 160.755 172.436 -261.91 -89.4707 -157.677 -1.73279 168.184 391.079 204.373 PRESSAVG: 499450 27.0082 33.4739 -228.114 -225.874 54.4771 83.2706 165.52 25.852 -50.3216 GPRESSAVG: 499450 24.4108 29.1803 -227.197 -223.706 57.0172 80.5615 181.153 24.3847 -56.0714 ENERGY: 499450 2759.2105 11840.6940 6351.3639 235.2278 -122510.5440 1927.1747 733.2110 0.0000 31111.2921 -67552.3700 302.9571 -67339.2055 -67333.6717 299.5617 51.2683 69.1502 457855.4308 10.3879 8.4522 TCL: membrane dimensions at step 248500: {16.5848809502 -15.3487150321} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20398 20485 20539 21124 23266 23800 24184 24538 25804 25921 26533 27235 27397 27763 27916 27940 28144 28291 28861 28984 30867 30945 32708 34717 36600 36642 40810 40900 40939 41710 42904 42922 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5200 5323 5608 5662 6058 9855 9906 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16068 16077 19030 19060 19333 19357 19411 19450 19609 19678 19693 20764 21346 22462 24229 24979 26110 26113 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 37447 37558 37693 38086 38233 38497 38644 38677 38746 38761 38833 38914 39211 39694 40147 44884 44917 45217 45439 46897 46924 TCL: Reassign waters to push at step: 248500 PRESSURE: 499500 274.144 134.326 -204.502 -173.218 393.849 -69.168 -430.884 4.23321 163.429 GPRESSURE: 499500 336.4 101.936 -267.504 -133.217 296.241 -170.28 -478.115 88.7866 315.1 PRESSAVG: 499500 140.094 239.629 -23.4116 -97.4834 -62.0928 -113.323 -136.525 54.6501 16.7789 GPRESSAVG: 499500 148.134 244.029 -12.0225 -102.368 -70.8394 -109.62 -147.568 46.0478 23.4754 TIMING: 499500 CPU: 6988.3, 0.0283339/step Wall: 6988.3, 0.0283339/step, 0.0196763 hours remaining, 89057 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 499500 2814.1687 12152.3466 6370.5222 254.7664 -122145.0123 1719.0124 717.3031 0.0000 30753.7900 -67363.1029 299.4758 -67144.8787 -67156.8174 301.3154 277.1408 315.9138 457722.5171 31.5932 33.5899 PRESSURE: 499550 -485.244 119.01 -136.832 265.516 -396.304 -155.724 -420.516 -56.454 -12.6173 GPRESSURE: 499550 -457.9 163.051 -173.51 129.989 -372.582 56.8273 -387.614 -41.7463 7.45351 PRESSAVG: 499550 65.0079 23.6889 -47.9905 -84.64 50.0758 72.7955 -305.333 106.471 22.32 GPRESSAVG: 499550 65.7681 27.2709 -59.6378 -91.6482 55.1197 83.0042 -294.536 104.825 24.1539 ENERGY: 499550 2836.8681 11994.4422 6288.9052 241.4291 -122203.5740 1568.1810 718.9942 0.0000 31120.2808 -67434.4735 303.0446 -67222.0124 -67209.6401 300.6019 -298.0550 -274.3429 458399.2863 45.8012 48.3472 TCL: membrane dimensions at step 248600: {16.607139317 -15.3048172031} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15240 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20398 20485 21124 23266 23800 24538 25804 25921 26533 26593 27397 27763 27940 28144 28291 28861 28984 30867 30945 34621 34717 36600 36642 40810 40873 40900 40939 41710 42904 42922 43003 43939 46624 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5200 5323 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16068 16077 19030 19060 19333 19357 19411 19450 19609 19678 19693 19939 20764 21346 22462 24229 24979 26110 27346 28618 30876 30882 30897 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38677 38746 38761 38833 38914 39211 39694 43858 44917 45031 45217 45439 46897 TCL: Reassign waters to push at step: 248600 PRESSURE: 499600 -140.085 -195.089 323.135 66.1744 151.911 -483.073 242.101 -271.398 186.446 GPRESSURE: 499600 -30.0767 -2.7138 304.719 111.643 131.914 -424.329 255.02 -99.6395 181.848 PRESSAVG: 499600 -63.8064 -68.5495 132.889 180.252 51.0681 -122.353 -58.464 73.0482 79.4117 GPRESSAVG: 499600 -64.4643 -61.4023 134.71 183.616 39.4124 -124.977 -61.9176 90.1023 88.757 ENERGY: 499600 2816.9898 12055.1874 6332.2159 222.8959 -122292.8601 1798.6212 731.2445 0.0000 30842.7674 -67492.9379 300.3423 -67275.8964 -67284.4993 300.2571 66.0908 94.5618 457325.1582 22.2245 21.2350 PRESSURE: 499650 -28.3365 -127.501 193.716 -94.7197 -597.414 -53.773 131.567 -82.1775 77.3127 GPRESSURE: 499650 -71.3517 -82.7406 112.489 -161.758 -608.76 -100.561 247.085 -52.5494 158.577 PRESSAVG: 499650 58.8897 -104.675 166.575 -4.79058 22.1185 -42.3668 48.8717 -21.9922 -13.4143 GPRESSAVG: 499650 60.4371 -104.609 164.293 -4.86023 30.4645 -46.9799 43.9245 -28.0604 -19.5667 ENERGY: 499650 2812.2853 11977.4576 6284.8666 253.8788 -121874.5471 1579.4906 750.7390 0.0000 30626.1318 -67589.6974 298.2327 -67376.7103 -67369.1729 300.0955 -182.8125 -173.8451 458038.3848 22.5313 23.7783 TCL: membrane dimensions at step 248700: {16.5872740811 -15.2563802275} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15240 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20398 20485 20539 23266 23800 24184 24538 25804 26593 27235 27397 27763 27916 27940 28144 28291 28861 28984 30867 30945 34621 34717 36600 36642 40810 40873 40900 40939 41710 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 5158 5200 5323 5608 5662 6058 9855 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16068 19030 19060 19333 19357 19411 19450 19564 19609 19678 19693 19939 20764 21346 22462 24229 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38833 39211 39532 39694 39895 43858 44884 44917 45217 45439 46897 46924 TCL: Reassign waters to push at step: 248700 PRESSURE: 499700 124.294 -211.747 -29.8542 -277.768 505.487 49.3768 82.2138 223.4 170.141 GPRESSURE: 499700 131.757 -447.786 -164.501 -212.872 433.518 -10.6198 153.635 237.348 314.847 PRESSAVG: 499700 -95.9654 -150.639 -21.9745 -162.442 -119.078 -97.529 54.541 -34.3052 31.1036 GPRESSAVG: 499700 -99.4104 -149.47 -19.3303 -160.732 -124.646 -91.5855 51.9585 -48.0546 33.2767 ENERGY: 499700 2714.3484 12004.6198 6304.9543 264.2882 -122313.4989 1766.2255 730.4425 0.0000 30906.0220 -67622.5982 300.9582 -67403.3906 -67420.5602 300.2989 266.6408 293.3740 456668.0210 -61.3131 -63.5932 PRESSURE: 499750 -183.191 -187.481 49.2469 -297.133 -764.381 -180.286 -68.7775 66.0137 -536.632 GPRESSURE: 499750 -205.103 -149.269 76.7471 -393.382 -646.24 -251.622 -9.53089 229.676 -525.753 PRESSAVG: 499750 40.4183 -101.389 47.5601 -187.294 28.1266 -258.224 64.9217 -35.0959 -110.142 GPRESSAVG: 499750 38.2518 -104.888 35.3589 -188.993 31.1714 -262.03 67.9945 -18.991 -107.375 ENERGY: 499750 2816.2270 11942.3650 6268.3590 253.7476 -122257.0046 1762.2423 737.2533 0.0000 30801.8077 -67675.0027 299.9434 -67456.8989 -67467.7437 300.8435 -494.7345 -459.0322 457646.1386 -13.8657 -12.6504 TCL: membrane dimensions at step 248800: {16.5626780424 -15.2385577558} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15240 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20398 20485 20539 21124 23266 23800 24184 24538 25804 26533 26593 27235 27397 27763 27940 28144 28159 28861 28984 30867 30945 32708 34717 36600 36642 40810 40873 40900 40939 41038 41710 42904 43003 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5200 5323 5608 5662 6058 9855 9906 9939 9945 10188 10320 10350 10434 10461 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19609 19633 19678 19693 19744 20764 21346 22462 23392 24229 24979 26110 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38497 38644 38677 38761 38833 39211 39694 39895 43858 44884 44917 45217 45439 46897 TCL: Reassign waters to push at step: 248800 PRESSURE: 499800 -368.661 375.843 -288.025 254.281 -80.5807 152.215 -509.885 346.564 -149.765 GPRESSURE: 499800 -221.59 324.253 -229.705 148.507 -135.452 179.523 -438.776 249.849 -165.122 PRESSAVG: 499800 5.67699 70.7466 132.687 -56.5857 24.5166 8.63854 -105.914 220.054 59.6016 GPRESSAVG: 499800 10.5306 58.5789 141.139 -50.5536 26.8679 10.1016 -112.591 211.598 52.713 ENERGY: 499800 2750.5985 11907.0953 6346.8513 258.0941 -122217.0363 1756.7202 744.5705 0.0000 30877.8627 -67575.2436 300.6840 -67359.6715 -67364.8055 300.6906 -199.6688 -174.0546 457056.3224 29.9318 30.0372 PRESSURE: 499850 -81.066 67.9991 -51.8817 143.693 566.186 336.523 -113.266 222.198 -26.2707 GPRESSURE: 499850 -104.029 -42.6352 -1.50916 35.502 597.624 351.82 10.6873 345.25 57.611 PRESSAVG: 499850 -39.2313 102.363 52.7527 80.5412 19.3259 147.414 -87.1309 264.942 -78.9622 GPRESSAVG: 499850 -39.0746 113.254 50.7485 73.1131 17.7252 154.608 -91.3581 257.068 -79.5755 ENERGY: 499850 2722.5015 11996.3145 6218.7910 248.9738 -122218.5107 1779.9042 765.6319 0.0000 30823.9820 -67662.4118 300.1593 -67447.1685 -67449.1012 300.3006 152.9497 183.7355 456851.8717 -32.9559 -33.6416 TCL: membrane dimensions at step 248900: {16.5640693574 -15.2237902981} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15240 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20398 20485 21124 23266 23800 24184 24538 25804 25921 26533 26593 27235 27397 27763 27916 27940 28144 28861 28984 30867 30945 32708 34717 36600 36642 40810 40873 40900 40939 41038 41065 41710 42904 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 5200 5323 5608 5662 9855 9906 9939 9945 10188 10350 10434 10461 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 19030 19060 19357 19411 19450 19564 19609 19678 19693 19744 19939 20764 21346 22462 24229 24979 26110 27346 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 37447 37558 37693 38086 38497 38644 38677 38761 38833 38914 39211 39694 39895 43858 44884 44917 45217 45439 46897 46924 TCL: Reassign waters to push at step: 248900 PRESSURE: 499900 -301.672 63.4898 783.579 259.949 -148.556 -28.7107 238.566 -480.198 247.105 GPRESSURE: 499900 -202.982 146.929 677.681 -34.6935 -102.891 -98.3642 78.6265 -450.543 228.318 PRESSAVG: 499900 37.4435 -218.79 185.74 -24.4104 25.0441 382.827 -45.6653 65.5848 31.3296 GPRESSAVG: 499900 33.7373 -221.04 175.783 -15.556 30.5214 370.846 -39.3332 80.9023 29.8149 ENERGY: 499900 2736.0438 11862.8878 6238.6706 258.1532 -122348.8336 1670.7533 758.1925 0.0000 30961.5397 -67862.5927 301.4988 -67650.1721 -67642.7415 299.8125 -67.7075 -25.8517 457005.2257 31.2724 31.3579 PRESSURE: 499950 196.115 -106.371 289.057 -335.25 290.176 -30.8388 -313.146 -216.235 57.7089 GPRESSURE: 499950 263.131 -66.8564 345.422 -320.316 249.033 9.54307 -398.681 -242.348 103.384 PRESSAVG: 499950 -29.5487 0.296618 550.683 -32.2309 114.205 1.20959 -22.3982 -362.752 11.6823 GPRESSAVG: 499950 -15.2414 -7.39187 548.96 -24.9011 109.162 5.97237 -28.3792 -372.736 4.42195 ENERGY: 499950 2726.3910 11864.6381 6307.9123 237.9946 -122423.5000 1820.9749 739.0035 0.0000 30857.1717 -67869.4138 300.4825 -67654.6161 -67659.9372 299.5761 181.3334 205.1827 457467.9123 32.1130 32.7809 TCL: membrane dimensions at step 249000: {16.5821109249 -15.2366857791} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5611 5740 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15240 15264 15345 15633 15804 15924 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20485 21124 23266 23800 24184 24538 25804 25921 26533 26593 27397 27763 27940 28144 28291 28861 28984 30867 30945 32708 34717 36600 36642 40810 40900 40939 41038 41710 42904 42922 43003 46624 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4867 5200 5323 5608 5662 9855 9906 9945 10188 10350 10434 10461 10596 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 19030 19060 19333 19357 19411 19450 19564 19609 19633 19678 19693 19744 19939 20764 21346 22462 24229 24979 26110 27346 28618 30876 30882 30897 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38761 38833 39694 39895 44884 44917 45217 45439 45583 46897 46924 TCL: Reassign waters to push at step: 249000 PRESSURE: 500000 -350.527 30.159 359.318 -22.7257 85.2335 -174.305 -105.183 -226.426 682.47 GPRESSURE: 500000 -359.244 -10.5457 285.599 -128.237 153.106 -92.5177 -144.689 -261.945 684.687 PRESSAVG: 500000 -139.947 173.864 397.598 -37.2026 -1.84656 -87.4452 -143.053 -193.942 -22.386 GPRESSAVG: 500000 -142.851 184.879 390.581 -50.6048 1.52347 -97.4857 -141.17 -184.973 -24.0347 TIMING: 500000 CPU: 7002.4, 0.0282054/step Wall: 7002.4, 0.0282054/step, 0.0156697 hours remaining, 89194 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500000 2686.4879 11905.8959 6338.0731 256.2262 -122218.5862 1840.6037 725.7340 0.0000 30822.3860 -67643.1796 300.1438 -67428.7333 -67435.2131 299.7645 139.0587 159.5163 457843.5837 -54.7264 -55.1208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE AT STEP 500000 WRITING COORDINATES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 500050 375.121 -386.339 -264.397 -150.992 -131.015 56.4263 -321.2 -56.3078 -203.165 GPRESSURE: 500050 384.256 -385.664 -217.11 2.77858 -108.756 2.3718 -369.414 -67.0596 -152.06 PRESSAVG: 500050 77.0928 -53.0092 56.8057 91.4767 -70.9925 -56.3312 -214.152 -125.046 42.2258 GPRESSAVG: 500050 71.245 -53.9497 56.7033 90.4743 -73.9612 -42.8976 -218.404 -143.322 39.4935 ENERGY: 500050 2756.6983 11961.2577 6295.2758 247.9388 -122263.2668 1852.5135 748.6039 0.0000 30743.1655 -67657.8132 299.3723 -67441.9176 -67449.6570 300.0715 13.6468 41.1468 458136.1305 16.1087 12.2591 TCL: membrane dimensions at step 249100: {16.6033578921 -15.2713228645} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5611 5740 5827 5905 5926 9852 9858 9888 9918 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20485 20818 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27916 27940 28144 28861 28984 30867 30945 32708 34717 36600 36642 40810 40900 40939 41710 42904 42922 43003 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4867 5200 5323 5608 5662 6058 9855 9906 9945 10188 10350 10434 10461 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19564 19609 19678 19693 19744 19939 20764 21346 22462 23392 24229 24979 26110 27346 28618 30876 30882 30897 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38761 38833 39532 39694 39895 43858 44884 44917 45217 45439 45583 46897 46924 TCL: Reassign waters to push at step: 249100 PRESSURE: 500100 -386.898 -140.508 -621.426 49.8217 89.0628 1.81951 -103.412 -238.937 -49.2501 GPRESSURE: 500100 -226.355 -98.4371 -661.393 -158.942 -86.1564 63.2618 -133.394 -248.834 69.8595 PRESSAVG: 500100 -8.17035 -286.686 -598.332 -81.471 4.59728 62.2727 -317.833 -139.897 78.8653 GPRESSAVG: 500100 2.42097 -278.55 -596.204 -84.2431 1.60525 52.901 -319.376 -133.784 76.8115 ENERGY: 500100 2796.7682 11981.8996 6251.1450 256.1182 -121981.7677 1632.7026 734.8104 0.0000 30697.3029 -67631.0208 298.9257 -67419.0757 -67411.8430 299.4799 -115.6951 -80.8841 458547.4765 25.0974 26.9459 PRESSURE: 500150 -201.792 -266.106 -26.4666 -14.9817 -733.566 -79.1967 237.661 -125.673 53.4992 GPRESSURE: 500150 -175.913 -177.411 -72.9638 -17.534 -717.716 -21.3866 99.1458 -143.633 16.6646 PRESSAVG: 500150 22.7599 -212.494 -268.79 0.346437 -8.40114 138.157 199.936 -1.77305 32.7451 GPRESSAVG: 500150 26.3257 -219.997 -269.021 -0.988504 -16.0147 140.494 200.23 -2.32352 37.4821 ENERGY: 500150 2794.7212 12043.6323 6332.7791 253.2731 -122211.0327 1577.0397 743.7889 0.0000 30812.0518 -67653.7465 300.0431 -67438.4856 -67442.0716 300.0728 -293.9530 -292.3214 459010.8995 15.7013 15.9310 TCL: membrane dimensions at step 249200: {16.6183898715 -15.32013078} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5737 5740 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19981 20071 20209 20485 21124 23266 23800 24538 25804 26533 26593 27235 27397 27763 27940 28144 28291 28861 28984 30867 30945 34717 36600 36642 40810 40900 40939 41710 42904 42922 43003 46624 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 4867 5200 5323 5608 5662 6058 9855 9906 9945 10188 10350 10434 10461 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19357 19411 19564 19609 19633 19678 19693 19744 19939 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 30897 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38833 39694 39895 43858 44884 44917 45217 45439 45583 46897 46924 TCL: Reassign waters to push at step: 249200 PRESSURE: 500200 -95.3018 -145.011 58.2583 -150.982 59.9266 291.408 -20.2908 266.089 -155.783 GPRESSURE: 500200 -8.62391 -104.702 167.542 -190.593 161.092 318.474 -114.694 212.878 -203.684 PRESSAVG: 500200 -37.9254 -191.08 -124.527 -40.9073 -43.4087 159.027 -58.7556 89.6679 85.9928 GPRESSAVG: 500200 -43.7374 -189.592 -122.085 -45.0035 -23.055 159.009 -53.9423 76.2698 77.6655 ENERGY: 500200 2796.6348 11896.7501 6270.2955 255.4367 -122164.1818 1724.2463 728.6839 0.0000 30861.3859 -67630.7485 300.5236 -67413.3872 -67426.5100 300.0489 -63.7194 -17.0720 458351.6816 1.5529 3.6243 PRESSURE: 500250 124.023 50.7281 -21.0915 -13.7311 527.645 -209.635 107.83 90.9685 -335.454 GPRESSURE: 500250 251.948 194.405 -178.232 -239.214 418.743 -263.405 71.8583 28.7874 -295.869 PRESSAVG: 500250 -56.7439 -61.0511 6.70754 -126.383 99.2053 2.5894 -26.3896 136.772 -1.75425 GPRESSAVG: 500250 -49.0618 -65.8716 -1.93299 -119.312 90.2526 12.4958 -22.719 148.486 -2.87695 ENERGY: 500250 2776.5706 11992.9319 6312.1857 244.0314 -122295.7886 1880.2900 742.9728 0.0000 30681.4488 -67665.3574 298.7714 -67451.9344 -67448.5924 299.6520 105.4045 124.9407 458089.5425 13.5690 12.7713 TCL: membrane dimensions at step 249300: {16.6279155768 -15.285547565} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5611 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19981 20071 20209 20485 20539 20818 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27940 28144 28861 28984 30867 30945 34717 36600 36642 40810 40900 40939 41710 42904 42922 43003 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 4867 5200 5323 5608 5662 9855 9906 9945 10188 10320 10350 10434 10461 10596 10614 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19564 19609 19633 19678 19693 19744 19939 20764 21346 22462 23392 23404 24229 24979 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38833 39694 43858 44884 44917 45217 46897 TCL: Reassign waters to push at step: 249300 PRESSURE: 500300 367.951 199.272 -530.117 -31.0018 301.198 -64.7489 -227.531 276.78 144.091 GPRESSURE: 500300 294.435 97.2845 -603.889 255.341 455.478 -43.1369 -284.633 226.979 68.8418 PRESSAVG: 500300 44.1727 -3.88379 -229.029 -102.591 17.4866 -118.421 31.7865 213.8 0.533602 GPRESSAVG: 500300 40.0575 1.50827 -223.5 -111.95 21.5619 -128.542 19.886 208.463 -3.91691 ENERGY: 500300 2811.0192 11935.5306 6356.0646 241.9314 -122270.0449 1856.8633 747.2722 0.0000 30632.3264 -67689.0371 298.2930 -67475.5055 -67475.2637 299.3281 271.0802 272.9184 457421.2124 20.7310 19.2342 PRESSURE: 500350 -170.624 38.3642 -180.256 -25.9947 92.0654 199.16 -415.289 239.468 302.878 GPRESSURE: 500350 -90.8002 200.44 -274.464 1.31277 173.817 104.105 -437.545 257.556 261.872 PRESSAVG: 500350 52.4292 64.7304 -215.273 -125.811 9.05777 -169.291 -204.139 44.4147 -33.077 GPRESSAVG: 500350 50.5309 77.273 -220.823 -121.095 6.1319 -159.956 -184.121 50.8205 -33.0931 ENERGY: 500350 2719.3102 12001.2931 6287.7794 261.5154 -121873.3977 1487.9419 704.0923 0.0000 30780.2261 -67631.2395 299.7332 -67414.9939 -67422.9860 299.8635 74.7729 114.9627 458866.1693 9.4700 7.8566 TCL: membrane dimensions at step 249400: {16.632533174 -15.2816844782} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5611 5737 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19981 20071 20209 20398 20485 20539 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27916 27940 28144 28159 28291 28861 28984 30867 30945 34717 36600 36642 40810 40900 40939 41710 42904 42922 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4771 4777 4855 4867 5200 5323 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10596 10680 10698 10821 15249 15387 15396 15438 15471 15825 16026 16068 19030 19060 19333 19357 19411 19450 19582 19609 19633 19678 19693 19744 19939 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 32855 34726 34732 36588 36657 36723 36850 36988 37447 37558 37693 38086 38497 38644 38677 38833 38977 39694 39895 43858 44884 44917 45217 45439 TCL: Reassign waters to push at step: 249400 PRESSURE: 500400 -726.283 20.2117 665.987 255.527 -175.505 80.9713 261.605 -69.4052 199.167 GPRESSURE: 500400 -714.991 36.5467 700.705 235.846 -203.718 64.1665 143.18 208.484 281.096 PRESSAVG: 500400 -92.2993 -43.8958 222.908 57.7642 0.434544 159.44 -140.062 92.8584 8.15163 GPRESSAVG: 500400 -98.1437 -55.8968 228.27 66.236 -3.23094 162.836 -154.144 91.8363 16.4522 ENERGY: 500400 2742.5852 11890.3498 6310.9620 249.7822 -122076.7023 1714.9160 740.4847 0.0000 30742.6032 -67685.0192 299.3669 -67473.1012 -67466.1452 299.3122 -234.2070 -212.5376 458544.6149 -27.9044 -28.3075 PRESSURE: 500450 -102.385 -189.055 204.22 22.5218 -43.7642 -397.531 -39.1665 -476.375 713.819 GPRESSURE: 500450 -44.4791 -199.908 275.778 -1.77668 113.831 -282.828 -79.1449 -366.646 532.236 PRESSAVG: 500450 -26.5443 -140.108 299.619 115.501 10.0381 -7.95703 -33.8273 -153.847 36.5905 GPRESSAVG: 500450 -27.5217 -132.715 294.408 102.492 10.8413 -11.9626 -30.5798 -153.098 33.7309 ENERGY: 500450 2715.9052 11941.4823 6337.4743 240.8431 -122118.2422 1729.4561 767.1705 0.0000 30661.5884 -67724.3223 298.5780 -67507.7101 -67518.5005 298.6611 189.2233 200.5294 458014.5118 6.6948 5.6835 TCL: membrane dimensions at step 249500: {16.6589581095 -15.2836277589} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5179 5215 5218 5284 5416 5482 5593 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15240 15264 15345 15633 15804 16086 16215 16221 16227 19126 19132 19270 19300 19342 19711 19981 20071 20209 20398 20485 21124 23266 23800 24538 25804 25921 26533 26593 26977 27235 27397 27763 27940 28144 28159 28861 28984 30867 30945 34717 36600 36642 40810 40873 40939 41710 42904 42922 43003 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4867 5200 5323 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10614 10698 15249 15387 15396 15438 15471 15825 16026 16068 19030 19060 19333 19357 19411 19450 19609 19633 19678 19693 19939 20764 21346 22315 22462 23392 24229 24979 27346 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38677 38761 38833 38977 39694 39895 43858 44917 45217 45439 TCL: Reassign waters to push at step: 249500 PRESSURE: 500500 -19.12 -347.744 442.423 -264.378 -305.472 133.604 417.324 220.379 329.292 GPRESSURE: 500500 79.3741 -196.352 445.405 -329.271 -294.846 203.379 401.059 148.791 327.743 PRESSAVG: 500500 55.7295 -56.4847 96.9958 116.223 -69.6598 -178.947 -55.1898 -153.223 -21.7931 GPRESSAVG: 500500 62.1108 -60.5458 106.721 116.384 -69.4707 -185.969 -66.8998 -145.427 -28.0415 TIMING: 500500 CPU: 7016.48, 0.028155/step Wall: 7016.48, 0.028155/step, 0.0117312 hours remaining, 89097 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500500 2804.3858 11990.2172 6348.9941 254.1780 -121983.2399 1557.5231 723.8762 0.0000 30646.8843 -67657.1812 298.4348 -67439.6804 -67453.1633 298.8974 1.5668 37.4236 458006.0388 -11.9078 -11.8005 PRESSURE: 500550 -7.51599 -84.0212 -363.576 -245.096 63.823 -14.7094 -334.834 80.505 134.146 GPRESSURE: 500550 -20.3986 -133.222 -326.47 -310.779 210.131 -12.7837 -266.725 168.99 89.9524 PRESSAVG: 500550 -15.2905 -122.771 87.0429 -180.052 67.4092 19.9101 84.1783 109.38 81.6768 GPRESSAVG: 500550 -14.2404 -121.712 93.2057 -177.684 66.4718 38.3059 89.4707 103.527 85.7748 ENERGY: 500550 2808.7480 12090.0821 6285.0157 252.5134 -122391.2037 1891.6724 715.9548 0.0000 30781.5242 -67565.6930 299.7459 -67347.8703 -67361.8784 300.1677 63.4843 93.2284 457394.3351 44.5985 46.0021 TCL: membrane dimensions at step 249600: {16.6976429467 -15.2495608629} TCL: Waters to push Up: 4453 4501 4507 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5593 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19270 19300 19342 19711 19981 20071 20209 20398 20485 20818 21124 23266 23800 24538 25804 26533 26593 27235 27397 27763 27940 28144 28159 28291 28861 28984 30867 30945 34717 36600 36642 40810 40873 40900 40939 41710 42904 42922 43003 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4777 4855 4867 5200 5323 5608 5662 9855 9906 9945 10188 10320 10350 10434 10461 10590 10596 10614 10680 10698 15249 15387 15396 15438 15471 15825 16026 16068 16077 19060 19333 19357 19411 19609 19633 19678 19693 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 30897 32807 32855 34726 34732 36588 36657 36723 36850 36988 37447 37558 37693 38086 38233 38497 38644 38677 38833 39694 39895 43858 44917 45217 45250 45439 TCL: Reassign waters to push at step: 249600 PRESSURE: 500600 410.67 -141.464 -214.447 -109.408 316.881 24.8056 44.4536 -29.7362 152.309 GPRESSURE: 500600 525.687 -179.198 -299.294 -68.6582 260.082 53.3155 56.0177 -37.7717 161.532 PRESSAVG: 500600 76.3704 -77.2065 -157.335 -147.329 17.5537 -31.6815 -31.6151 35.9301 -22.3245 GPRESSAVG: 500600 73.097 -82.6658 -158.446 -158.139 22.5026 -37.0461 -24.0611 31.6201 -26.6119 ENERGY: 500600 2801.2505 12096.5311 6303.7252 234.1968 -122182.5866 1817.7280 698.7458 0.0000 30674.8422 -67555.5671 298.7070 -67338.8706 -67344.5977 299.5614 293.2864 315.7671 457295.0661 23.8666 22.9959 PRESSURE: 500650 -153.124 21.1185 -236.962 375.778 333.044 305.401 -158.375 -51.7739 189.443 GPRESSURE: 500650 19.5762 -44.0715 -280.293 487.456 167.863 360.655 -235.544 -53.6451 262.606 PRESSAVG: 500650 -5.3164 -132.871 -427.589 77.7169 -35.0069 87.3137 -230.278 -149.451 -64.1542 GPRESSAVG: 500650 -3.8366 -141.648 -427.56 92.8083 -38.4457 81.8464 -233.35 -160.379 -56.4212 ENERGY: 500650 2733.3496 12051.6539 6322.8722 256.0973 -122112.8101 1662.4877 739.5435 0.0000 30689.6611 -67657.1447 298.8513 -67439.8550 -67446.2213 299.6073 123.1210 150.0149 456125.0588 -34.8258 -32.9012 TCL: membrane dimensions at step 249700: {16.7128320974 -15.2681598061} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5593 5611 5737 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20398 20485 20818 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27940 28144 28291 28861 28984 30867 30945 34621 34717 36600 36642 40486 40810 40900 40939 41710 42904 42922 43003 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4771 4777 4855 4867 5200 5323 5608 5662 9855 9906 9945 10188 10320 10350 10434 10461 10590 10596 10614 10698 15066 15249 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19609 19633 19678 19693 19939 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 36988 37447 37558 37693 38086 38233 38497 38644 38677 38833 38977 39694 39895 43858 44917 45217 45250 45439 TCL: Reassign waters to push at step: 249700 PRESSURE: 500700 -397.848 -362.521 416.689 6.15799 -60.3664 633.267 87.0016 54.9228 -95.7241 GPRESSURE: 500700 -465.328 -499.883 500.118 10.7224 -9.42074 608.044 -17.2067 -69.7112 -2.40786 PRESSAVG: 500700 84.7598 -350.903 73.1465 24.057 -34.99 445.7 -85.2544 -49.1578 -1.00508 GPRESSAVG: 500700 80.9587 -347.467 73.6238 22.1122 -26.5503 451.915 -83.8989 -41.3463 -5.34342 ENERGY: 500700 2833.3399 12067.6278 6348.3682 233.8790 -122269.9433 1658.6156 741.1885 0.0000 30751.2776 -67635.6468 299.4513 -67421.4157 -67417.0470 299.2889 -184.6464 -159.0522 456002.9062 16.2549 16.3550 PRESSURE: 500750 568.148 -285.254 120.783 -284.325 -2.20085 -82.4002 -261.47 -134.82 308.138 GPRESSURE: 500750 536.133 -280.8 148.064 -338.84 72.3741 -111.994 -294.994 -168.909 309.825 PRESSAVG: 500750 -67.1993 -245.986 381.677 -35.641 32.398 357.002 -26.8981 -15.4773 8.49698 GPRESSAVG: 500750 -66.9736 -242.065 376.835 -37.2859 32.9407 361.867 -29.1681 -16.3611 8.33031 ENERGY: 500750 2716.3118 11926.0109 6293.1736 251.6320 -122272.2229 1846.1633 712.3087 0.0000 30936.0237 -67590.5989 301.2504 -67374.1329 -67379.2053 300.3333 291.3618 306.1107 456469.3053 -8.7681 -8.5675 TCL: membrane dimensions at step 249800: {16.6980729787 -15.2432208204} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5593 5611 5740 5800 5827 5905 5926 9852 9858 9882 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 19126 19132 19300 19342 19711 19981 20071 20209 20398 20485 20818 21124 23266 23800 24538 25804 25921 26533 26593 26977 27235 27397 27763 27940 28144 28159 28861 28984 30867 30945 34621 34717 36600 36642 40810 40873 40900 40939 41065 41710 42904 42922 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4777 4855 4867 5200 5323 5608 5662 9855 9906 9945 10188 10320 10350 10434 10461 10590 10596 10614 10680 10698 10821 15249 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19609 19633 19678 19693 19939 20764 21346 22462 23392 24229 24979 27346 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 36988 37447 37558 37693 38086 38233 38497 38644 38677 38833 38977 39694 39895 43858 44917 45031 45217 45250 45439 TCL: Reassign waters to push at step: 249800 PRESSURE: 500800 20.8831 -9.25355 62.6238 -151.452 132.646 -175.854 -32.5304 164.689 -208.652 GPRESSURE: 500800 -70.8629 30.5719 38.9054 -213.917 165.332 -80.1999 -68.8668 153.165 -114.404 PRESSAVG: 500800 -94.3253 27.7409 70.8331 -93.7229 -36.7512 -124.789 -174.351 79.0471 9.35522 GPRESSAVG: 500800 -94.4207 25.0313 69.7445 -84.0158 -38.5677 -122.233 -177.931 80.4942 12.5826 ENERGY: 500800 2709.8501 12133.6321 6346.2168 247.7076 -122560.9559 1954.5110 732.0177 0.0000 30936.9661 -67500.0545 301.2595 -67282.4366 -67291.3250 301.0304 -18.3745 -6.6448 456753.9437 -40.5738 -40.1353 PRESSURE: 500850 59.5001 -231.11 -226.019 -460.279 139.16 -385.546 -90.6853 -60.1096 258.997 GPRESSURE: 500850 139.785 -110.44 -237.647 -608.512 165.953 -366.715 -95.4712 105.498 285.724 PRESSAVG: 500850 11.7276 0.135092 -76.3482 -172.463 -70.2435 -155.257 -28.1869 187.293 -26.0859 GPRESSAVG: 500850 13.7997 -6.76179 -87.6019 -183.074 -70.1099 -167.434 -20.7541 188.659 -24.9794 ENERGY: 500850 2786.0156 12045.5076 6331.5122 237.7162 -122176.8862 1861.4373 744.7197 0.0000 30634.9605 -67535.0169 298.3187 -67320.3857 -67317.8665 300.4035 152.5521 197.1540 457273.0215 -28.2006 -27.0965 TCL: membrane dimensions at step 249900: {16.6989994327 -15.2444974094} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5593 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15240 15264 15345 15633 15804 15882 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20398 20485 20818 21124 23266 23800 24538 25804 26533 26593 27235 27397 27763 28144 28159 28291 28861 30867 30945 34717 36600 36642 40810 40900 40939 41065 41710 42904 42922 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4867 5200 5323 5587 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10614 10680 10698 14955 15249 15288 15387 15396 15438 15471 15825 16068 16077 19030 19060 19333 19357 19411 19609 19633 19678 19693 19939 20764 21346 22462 23392 24229 24979 27346 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 36988 37447 37558 37693 38086 38233 38497 38644 38671 38677 38833 38977 39694 39895 43858 44917 45217 45439 TCL: Reassign waters to push at step: 249900 PRESSURE: 500900 -69.8239 -147.907 -81.8548 -87.4971 67.9244 -243.95 -192.352 -18.8859 -8.66083 GPRESSURE: 500900 -80.2504 44.0363 -54.3015 -90.9744 38.9082 -181.525 -129.105 118.951 109.886 PRESSAVG: 500900 -10.4107 64.6591 -234.072 -28.7364 -10.3355 -100.214 -168.649 174.19 -51.0772 GPRESSAVG: 500900 -8.13057 79.0487 -215.567 -29.9983 -13.3462 -94.5067 -179.935 177.496 -54.363 ENERGY: 500900 2740.7857 11922.3608 6311.8223 250.2934 -122130.0203 1765.4636 733.4776 0.0000 30915.4748 -67490.3421 301.0503 -67273.1987 -67283.5647 299.9133 -3.5201 22.8478 457619.6899 -23.9412 -25.2799 PRESSURE: 500950 242.983 -317.637 564.67 75.6152 -179.105 26.4389 155.171 64.4995 -300.793 GPRESSURE: 500950 251.883 -447.696 429.556 -42.655 -175.055 -67.7324 111.412 118.073 -262.965 PRESSAVG: 500950 53.2392 -212.746 56.1195 56.9953 -28.0389 136.57 -196.479 239.187 -13.8155 GPRESSAVG: 500950 52.1086 -216.121 37.0245 55.4731 -30.6506 127.301 -188.32 245.628 -17.403 ENERGY: 500950 2792.1617 12010.5777 6324.8053 236.9666 -121723.6350 1342.8019 705.3854 0.0000 30935.7131 -67375.2232 301.2473 -67159.9165 -67161.3310 300.2180 -78.9712 -62.0457 458290.1507 3.7949 1.3517 TCL: membrane dimensions at step 250000: {16.7363696252 -15.2382173316} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5593 5611 5737 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19981 20071 20209 20398 20485 20818 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27916 28144 28159 28291 28861 28984 30867 30945 34717 36600 36642 40810 40900 40939 41065 41710 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4777 4855 4867 5200 5323 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10590 10596 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19357 19411 19609 19633 19678 19693 19939 20764 21346 22462 24229 24979 27346 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 36988 37447 37558 37693 38086 38497 38644 38671 38677 38833 38977 39694 39895 43858 45217 45439 TCL: Reassign waters to push at step: 250000 PRESSURE: 501000 136.609 18.5389 176.705 282.922 -340.895 107.628 -224.689 -42.1551 -392.075 GPRESSURE: 501000 217.019 -84.1543 222.548 226.438 -247.283 187.813 -243.946 -28.8655 -372.552 PRESSAVG: 501000 -14.739 -11.8141 269.108 330.469 104.173 198.01 -188.479 191.772 -11.0678 GPRESSAVG: 501000 -15.1676 -0.719377 273.4 323.884 105.278 216.895 -183.982 181.579 -8.59319 TIMING: 501000 CPU: 7030.58, 0.0281989/step Wall: 7030.58, 0.0281989/step, 0.00783303 hours remaining, 89174 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 501000 2750.1380 11943.8903 6332.6934 255.8906 -122089.7696 1667.7033 738.8875 0.0000 30983.6975 -67416.8690 301.7146 -67202.3461 -67199.9007 300.3402 -198.7870 -134.2720 457956.6287 26.1221 27.1724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 501000 WRITING COORDINATES TO DCD FILE AT STEP 501000 WRITING COORDINATES TO RESTART FILE AT STEP 501000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 501000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 501050 -133.811 149.528 148.033 71.8146 -334.804 -196.844 313.393 -224.602 11.3851 GPRESSURE: 501050 -65.5122 118.491 138.159 -36.1899 -298.523 -222.179 326.68 -240.605 33.9061 PRESSAVG: 501050 21.0927 117.04 123.609 193.431 45.5155 -62.4397 2.86292 -229.517 63.0067 GPRESSAVG: 501050 21.2575 108.169 122.417 216.389 48.2856 -62.6231 -10.2481 -227.565 60.8409 ENERGY: 501050 2749.2570 12015.3341 6340.0376 240.6255 -122297.6344 1851.2408 738.5549 0.0000 30811.8265 -67550.7579 300.0410 -67332.4717 -67343.4281 300.2513 -152.4097 -110.0431 457620.0724 43.2050 43.4613 TCL: membrane dimensions at step 250100: {16.7293059605 -15.288624342} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5593 5611 5737 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14871 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20398 20485 20818 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27916 27940 28144 28159 28291 28861 30867 30945 34717 36600 36642 40810 40900 40939 41038 41065 41710 42904 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 4867 5200 5323 5608 5662 9855 9906 9945 10188 10320 10350 10434 10461 10590 10596 10614 10680 10698 14955 15249 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19147 19333 19357 19411 19450 19609 19633 19678 19693 19939 20764 21346 22462 24229 24979 27346 28618 30876 30882 30897 32807 32855 34726 34732 36588 36657 36723 36841 36850 36988 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38833 38977 39694 39895 43858 44917 45439 TCL: Reassign waters to push at step: 250100 PRESSURE: 501100 124.622 322.472 19.2385 -25.4832 -78.5299 119.913 138.063 324.408 -17.5265 GPRESSURE: 501100 81.5339 210.505 -43.3385 -142.79 4.22464 42.4703 159.955 281.306 18.5295 PRESSAVG: 501100 -32.7194 227.621 -63.2865 -10.3816 -14.8487 -160.875 136.124 -32.7324 23.9842 GPRESSAVG: 501100 -44.8084 227.242 -57.269 -19.2494 -11.8677 -161.458 142.853 -42.2593 31.051 ENERGY: 501100 2809.1863 11939.3281 6343.1828 234.7556 -122487.0674 1885.0030 712.8648 0.0000 30954.6213 -67608.1255 301.4315 -67393.5919 -67390.6747 301.1633 9.5218 34.7627 456690.8998 -7.8613 -8.5417 PRESSURE: 501150 242.676 -159.135 66.2995 -298.423 624.44 194.868 146.97 452.614 140.137 GPRESSURE: 501150 257.44 -13.2667 -37.6461 -287.028 727.851 265.243 285.998 328.932 155.312 PRESSAVG: 501150 42.1125 4.86885 87.1842 -271.388 103.644 -36.4142 162.657 267.474 -120.653 GPRESSAVG: 501150 46.9624 2.43848 87.6353 -274.965 108.515 -31.7969 162.831 272.418 -128.767 ENERGY: 501150 2817.5513 11960.9883 6329.9187 230.8074 -122452.7279 1777.9333 727.3312 0.0000 30941.3694 -67666.8283 301.3024 -67454.6190 -67443.9423 300.3198 335.7512 380.2011 456192.7847 8.3679 8.9035 TCL: membrane dimensions at step 250200: {16.7549490284 -15.3427222902} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5593 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14871 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20398 20485 21124 23266 23452 23800 24538 25804 26533 26593 27235 27397 27763 27916 28144 28159 28291 28861 28984 30867 30945 34717 36600 36642 40810 40900 40939 41038 41710 42922 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4702 4771 4855 4867 5200 5323 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10596 10614 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19147 19333 19357 19411 19450 19609 19633 19678 19693 19939 20764 21346 22462 23392 24979 27346 28618 30876 30882 30897 32807 32855 34726 34732 36588 36657 36723 36850 36988 37447 37558 37693 38086 38233 38497 38644 38671 38677 38761 38977 39694 39895 43858 44917 45217 45439 TCL: Reassign waters to push at step: 250200 PRESSURE: 501200 -88.6362 -164.576 63.8768 136.739 241.778 -94.9304 -24.4308 -73.2066 -65.9537 GPRESSURE: 501200 -51.8347 -98.1947 186.913 109.386 273.14 -76.4563 -48.1085 -0.401164 -32.2539 PRESSAVG: 501200 60.2803 -175.918 34.3394 -102.586 3.64238 -18.1251 26.9984 65.1934 94.4978 GPRESSAVG: 501200 58.0723 -177.509 34.4125 -98.1253 5.26465 -27.2868 24.8678 78.0475 95.2168 ENERGY: 501200 2725.3779 11962.1380 6329.7086 234.4414 -122274.2734 1796.0594 745.0184 0.0000 30888.7468 -67592.7828 300.7900 -67377.8874 -67378.9761 300.7124 29.0628 63.0170 456705.4724 52.8069 52.8513 PRESSURE: 501250 17.5142 -158.477 120.726 98.4908 -610.715 154.946 41.0505 -54.5714 -115.086 GPRESSURE: 501250 13.4826 -172.887 178.123 12.5317 -668.88 273.77 -95.1852 -135.907 19.0093 PRESSAVG: 501250 21.404 -230.498 38.4416 132.725 19.7762 -10.8896 -73.461 -63.9917 -38.7236 GPRESSAVG: 501250 15.5825 -228.261 39.4827 125.304 12.5043 -5.8128 -71.154 -66.6461 -33.9128 ENERGY: 501250 2759.5211 12076.4426 6324.6727 243.4275 -122514.7133 1919.3413 740.0662 0.0000 30819.0411 -67632.2007 300.1112 -67420.1826 -67410.2287 300.6572 -236.0955 -212.1294 457061.8115 0.8189 -1.9420 TCL: membrane dimensions at step 250300: {16.7803603972 -15.3339358335} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5593 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15162 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20398 20485 20818 21124 23266 23800 24538 25444 25804 26533 26593 27235 27397 27763 27916 27940 28144 28861 28984 30867 30945 34711 34717 36600 36642 40810 40900 40939 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 4867 5200 5323 5587 5608 5662 9855 9906 9939 9945 10320 10350 10434 10461 10590 10596 10614 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19333 19357 19411 19450 19609 19633 19678 19693 20764 21346 22462 23392 24979 27346 28618 30876 30882 30897 32807 32855 34726 34732 36588 36657 36723 36841 36850 36988 37447 37558 37693 38086 38497 38644 38671 38677 38746 38761 39073 39694 39895 43858 44917 45439 TCL: Reassign waters to push at step: 250300 PRESSURE: 501300 555.486 9.33228 -393.663 -259.169 -34.6837 87.483 -98.8534 -458.86 211.329 GPRESSURE: 501300 403.808 115.055 -420.762 -246.821 39.1856 35.3266 -66.2725 -434.43 307.516 PRESSAVG: 501300 49.4247 -7.12768 -203.01 -34.4447 180.382 11.8688 -114.711 -342.962 -10.3021 GPRESSAVG: 501300 47.8718 -8.21697 -209.252 -32.4267 176.956 10.2892 -120.36 -339.122 -11.1787 ENERGY: 501300 2668.2802 11796.8076 6349.3886 252.2201 -122313.2299 1946.0815 741.5430 0.0000 30881.3049 -67677.6041 300.7175 -67461.0727 -67472.0751 299.7304 244.0438 250.1700 457268.0148 73.1684 71.2163 PRESSURE: 501350 45.1411 246.51 -293.101 -78.3728 -359.885 92.08 183.84 -268.926 -510.465 GPRESSURE: 501350 56.6277 37.0902 -208.905 55.1265 -330.874 234.04 187.502 -275.194 -459.267 PRESSAVG: 501350 -114.24 177.4 -125.812 -162.37 97.3367 113.57 230.303 -413.037 -66.4087 GPRESSAVG: 501350 -116.036 180.196 -126.956 -155.072 106.521 116.619 244.736 -406.982 -71.9755 ENERGY: 501350 2770.3662 11915.0782 6344.4749 257.6598 -122455.4573 1948.0992 752.7372 0.0000 30861.6339 -67605.4080 300.5260 -67391.9802 -67397.4671 299.3102 -275.0694 -244.5043 457996.5467 -27.7708 -27.1635 TCL: membrane dimensions at step 250400: {16.7501742129 -15.3142716257} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5593 5611 5737 5740 5800 5827 5905 5926 9852 9858 9882 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20398 20485 21124 23266 23800 24184 24538 25444 25804 25921 26533 26593 27235 27397 27763 27940 28144 28159 28861 28984 30867 30945 34711 34717 36600 36642 40810 40873 40900 40939 41038 41710 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 4867 5200 5323 5587 5608 5662 9855 9906 9939 9945 10188 10320 10350 10434 10461 10596 10614 10680 10698 15249 15288 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19357 19411 19450 19609 19633 19678 19693 19939 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38497 38644 38671 38677 38746 39694 39895 43858 44917 45031 TCL: Reassign waters to push at step: 250400 PRESSURE: 501400 -292.089 -14.7865 -332.603 190.893 -43.6131 -321.518 49.6945 -131.892 84.8911 GPRESSURE: 501400 -296.273 18.8465 -458.439 128.066 -64.2745 -270.829 -54.7898 -95.8745 202.253 PRESSAVG: 501400 75.158 266.993 -274.018 191.993 68.9609 -83.801 129.799 -177.824 -40.9801 GPRESSAVG: 501400 78.8314 266.732 -268.613 192.109 67.7269 -75.7929 109.076 -183.452 -40.0875 ENERGY: 501400 2730.7516 12005.6827 6341.1608 256.5232 -122124.4000 1698.8158 745.3348 0.0000 30703.2150 -67642.9160 298.9833 -67434.0832 -67419.2097 299.7265 -83.6036 -52.7651 456681.5533 34.3796 35.4903 PRESSURE: 501450 146.725 10.2711 -123.669 174.081 -313.032 -406.908 -106.601 189.003 -22.5753 GPRESSURE: 501450 169.831 -34.3973 -128.752 234.847 -347.374 -429.408 -161.762 310.896 31.2537 PRESSAVG: 501450 -16.9599 -56.0935 -158.047 184.474 -34.4086 -233.752 12.3508 139.575 22.5553 GPRESSAVG: 501450 -8.39367 -61.7842 -155.964 187.722 -38.5407 -247.354 16.5267 140.116 17.4442 ENERGY: 501450 2673.8636 11980.9932 6380.4762 250.9417 -122002.0547 1538.8648 728.0116 0.0000 30824.7903 -67624.1132 300.1672 -67409.2553 -67416.2282 299.7850 -62.9609 -48.7633 456737.4862 -9.6044 -9.8300 TCL: membrane dimensions at step 250500: {16.7223033026 -15.3105355062} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5593 5611 5737 5740 5800 5827 5905 5926 9852 9858 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15240 15264 15345 15633 15804 16086 16215 16221 16227 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20398 20485 21124 23266 23800 24538 25444 25804 25921 26533 26593 27235 27397 27763 27940 28144 28159 28861 30867 30945 34711 34717 36600 36642 40810 40873 40900 40939 41038 41710 42904 42922 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4855 4867 5200 5323 5587 5608 5662 9855 9906 9945 10188 10320 10350 10434 10461 10590 10596 10614 10680 10698 10818 10821 14955 15249 15288 15387 15396 15438 15471 15825 16026 16068 19030 19060 19357 19411 19450 19609 19633 19678 19693 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 30897 32807 32855 34726 34732 36588 36657 36723 36850 36988 37447 37558 37693 38086 38233 38497 38644 38677 38746 38761 38833 38977 39073 39694 39895 43858 44917 45439 45634 TCL: Reassign waters to push at step: 250500 PRESSURE: 501500 -152.378 -125.091 -130.436 -405.16 -562.23 14.793 -437.559 101.805 -399.521 GPRESSURE: 501500 -69.4497 -106.649 -107.291 -333.174 -506.133 102.481 -402.671 314.566 -398.676 PRESSAVG: 501500 15.4835 33.7359 163.945 -23.4128 24.1216 -263.295 -31.0838 175.96 -19.7394 GPRESSAVG: 501500 5.64164 41.5576 160.023 -26.3604 33.11 -246.65 -28.6149 176.11 -18.9426 TIMING: 501500 CPU: 7044.68, 0.0282128/step Wall: 7044.68, 0.0282128/step, 0.00391844 hours remaining, 89063 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 501500 2830.0415 11842.5808 6330.2516 264.5930 -122127.2515 1736.2644 762.8007 0.0000 30719.8885 -67640.8311 299.1457 -67425.2765 -67432.9260 300.9029 -371.3762 -324.7528 456234.8614 6.6219 6.6030 PRESSURE: 501550 -60.8618 -343.9 -58.3109 -531.319 49.5944 243.675 -374.761 -178.359 140.48 GPRESSURE: 501550 -29.1415 -263.516 -89.5541 -517.012 152.567 224.638 -362.92 -330.077 107.815 PRESSAVG: 501550 30.6987 -94.1777 271.966 -394.201 39.4482 52.781 -67.7647 -115.186 24.3399 GPRESSAVG: 501550 38.874 -100.739 280.085 -391.357 42.298 47.6694 -71.7618 -104.743 23.7198 ENERGY: 501550 2789.2612 12084.4465 6396.8668 248.6945 -122384.1556 1706.5769 741.0233 0.0000 30628.5286 -67788.7580 298.2560 -67572.0471 -67583.6971 300.2269 43.0707 77.0802 455533.2126 31.4956 34.9639 TCL: membrane dimensions at step 250600: {16.7331519457 -15.3068933411} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5593 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15240 15264 15345 15633 15804 16086 16215 16221 16227 19126 19132 19300 19342 19711 19822 19981 20071 20209 20485 21124 23266 23800 24184 24538 25804 25921 26533 26593 27235 27397 27763 27940 28144 28159 28861 30945 34711 34717 36600 36642 40810 40900 40939 41710 42382 42904 42922 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4654 4681 4702 4771 4855 4867 5200 5323 5608 5662 9855 9906 9939 9945 10320 10350 10434 10461 10590 10596 10614 10680 10698 10821 14955 15249 15288 15387 15396 15438 15471 15825 16026 16068 19030 19060 19147 19333 19357 19387 19411 19450 19609 19633 19678 19693 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38677 38761 38833 39073 39694 39895 44917 45439 45634 46924 TCL: Reassign waters to push at step: 250600 PRESSURE: 501600 -220.457 -258.436 542.001 -297.044 -51.9929 407.999 602.401 -53.1746 -362.145 GPRESSURE: 501600 -140.006 -268.557 448.825 -332.54 39.7371 493.961 674.224 -144.769 -395.34 PRESSAVG: 501600 27.4295 -272.093 281.402 -368.568 -45.0551 163.778 142.187 -322.995 -70.4981 GPRESSAVG: 501600 28.6732 -260.959 281.042 -366.686 -40.0436 160.347 142.343 -324.243 -71.601 ENERGY: 501600 2763.2339 11943.2865 6388.7347 246.1403 -122424.4664 1827.7843 742.6496 0.0000 30677.4913 -67835.1458 298.7328 -67623.8491 -67613.2985 299.1361 -211.5315 -165.2030 455385.3412 -29.3745 -27.6571 PRESSURE: 501650 -111.635 12.4231 -119.821 192.766 -124.601 -304.352 289.909 -654.25 276.549 GPRESSURE: 501650 -146.584 88.2571 -120.477 27.55 -0.726002 -257.648 319.855 -538.017 232.62 PRESSAVG: 501650 -13.123 -174.554 168.405 -133.673 19.9519 93.1429 384.257 -261.284 42.8307 GPRESSAVG: 501650 -12.1065 -173.662 166.994 -136.914 19.5965 98.5449 380.44 -262.327 46.6017 ENERGY: 501650 2780.3779 12006.8716 6368.3220 244.9510 -122370.2660 1638.1885 781.9706 0.0000 30852.2058 -67697.3786 300.4342 -67481.0927 -67489.3800 299.4869 13.4376 28.4365 455474.6616 16.5532 18.0306 TCL: membrane dimensions at step 250700: {16.7310000354 -15.3008679433} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5215 5218 5284 5416 5482 5593 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15240 15264 15345 15633 15804 15828 16086 16215 16221 19126 19132 19300 19342 19711 19822 19981 20071 20209 20485 20818 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27940 28144 28159 28291 28861 28984 30867 30945 34717 36600 36642 40486 40810 40900 40939 41038 41065 41710 42904 42922 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4603 4624 4651 4681 4702 4771 4855 5200 5323 5587 5608 5662 6079 9855 9906 9939 9945 10320 10350 10434 10461 10545 10596 10614 10680 10698 10821 14955 15249 15387 15396 15438 15471 15825 16026 16068 19030 19060 19357 19411 19450 19609 19633 19678 19693 20764 21346 22462 24229 24979 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 37693 38086 38233 38497 38644 38677 38746 38761 38833 39073 39532 39694 39895 45031 45583 45634 46924 TCL: Reassign waters to push at step: 250700 PRESSURE: 501700 425.831 -135.829 -97.0245 197.533 509.792 242.355 -93.4089 -108.317 461.394 GPRESSURE: 501700 429.455 -25.963 -61.9444 254.053 518.191 216.634 37.9693 54.753 427.643 PRESSAVG: 501700 13.3351 -77.9498 -187.78 231.527 19.6885 170.087 47.1071 -189.55 -46.0238 GPRESSAVG: 501700 10.4785 -69.1504 -195.208 231.333 18.806 159.276 47.0878 -187.317 -42.1536 ENERGY: 501700 2712.7283 12011.2807 6316.9433 254.8055 -122684.1785 1962.7317 745.6366 0.0000 30862.5124 -67817.5400 300.5345 -67601.6601 -67604.1682 299.9450 465.6721 458.4297 454177.3588 -4.3334 -4.2897 PRESSURE: 501750 47.5655 55.6976 124.718 -52.6814 -162.52 178.569 -199.396 -221.728 -579.71 GPRESSURE: 501750 96.8594 165.325 37.0464 -7.86238 -126.389 235.008 -284.591 -206.387 -557.66 PRESSAVG: 501750 17.709 -19.8062 -71.4656 122 0.788298 399.971 -221.983 13.692 -3.09149 GPRESSAVG: 501750 15.5798 -9.65335 -65.2794 127.043 1.84331 400.579 -226.889 6.24119 4.6635 ENERGY: 501750 2786.8109 11960.3746 6347.2211 240.4500 -122481.3153 1697.2141 700.6748 0.0000 30771.4937 -67977.0763 299.6482 -67764.0114 -67754.6920 299.6738 -231.5548 -195.7298 455341.3340 5.1353 7.3622 TCL: membrane dimensions at step 250800: {16.7519735483 -15.2985060486} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5593 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15240 15264 15345 15633 15804 15828 15924 16086 16215 16221 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20485 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27940 28144 28159 28861 28984 30867 30945 34717 36600 36642 40810 40900 40939 41065 41710 42382 42904 42922 43003 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4654 4681 4702 4771 4855 5200 5323 5608 5662 6079 9855 9906 9939 9945 10320 10350 10434 10461 10596 10614 10680 10698 14955 15249 15288 15387 15396 15438 15471 15825 16026 16068 19030 19060 19147 19333 19357 19411 19450 19609 19633 19678 19693 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 37693 38086 38233 38497 38644 38671 38677 38746 38761 38833 38977 39694 39895 43858 44917 45439 46924 TCL: Reassign waters to push at step: 250800 PRESSURE: 501800 112.871 -15.0123 193.895 -324.419 213.704 -320.292 -255.187 -112.445 576.646 GPRESSURE: 501800 122.104 -212.625 233.667 -226.209 366.526 -262.38 -282.059 -160.94 511.653 PRESSAVG: 501800 -52.8239 208.08 155.036 -48.9976 -168.894 277.605 -319.529 169.21 55.061 GPRESSAVG: 501800 -51.544 194.857 156.065 -52.9683 -161.301 286.116 -308.26 170.503 50.5638 ENERGY: 501800 2808.0412 12009.7582 6288.3035 258.9675 -122532.7330 1834.3792 749.5812 0.0000 30567.3758 -68016.3264 297.6605 -67800.5887 -67802.9653 298.1193 301.0737 333.4278 454373.8805 -55.5524 -54.0937 PRESSURE: 501850 -2.81204 -436.426 335.129 -594.045 -368.246 -446.632 301.372 -8.71555 62.384 GPRESSURE: 501850 -133.613 -447.041 261.243 -391.152 -317.031 -392.053 353.579 -101.884 193.659 PRESSAVG: 501850 -73.4088 -6.7163 140.667 -249.136 94.2141 -213.649 -131.319 155.531 51.9717 GPRESSAVG: 501850 -72.7665 -10.3498 144.568 -242.625 90.733 -207.836 -137.484 151.443 48.6192 ENERGY: 501850 2747.5126 12021.2425 6315.1896 258.3187 -122548.2841 1834.5865 739.9014 0.0000 30616.2731 -68015.2596 298.1367 -67799.6944 -67801.9287 298.7239 -102.8914 -85.6618 455116.2904 24.2590 22.1952 TCL: membrane dimensions at step 250900: {16.7543120354 -15.3259809902} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5593 5611 5737 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 11181 14982 15240 15264 15345 15633 15804 15828 15924 16086 16215 16221 16242 19126 19132 19300 19342 19711 19822 19981 20071 20209 20485 21124 23266 23800 24538 25804 25921 26533 26593 27235 27397 27763 27940 28144 28159 28861 28984 30867 30945 34717 36600 36642 40810 40900 40939 41038 41710 42382 42904 43003 45787 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5200 5323 5608 5662 6079 9855 9906 9939 9945 10320 10350 10434 10461 10545 10590 10596 10614 10680 10698 10821 14955 15249 15288 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19147 19333 19357 19411 19609 19633 19678 19693 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36850 37447 37558 37693 38086 38233 38497 38644 38677 38746 38761 38833 38914 38977 39694 39895 44917 45439 46924 TCL: Reassign waters to push at step: 250900 PRESSURE: 501900 -270.461 -108.436 52.9449 25.9148 -234.494 -498.474 188.072 -242.802 -302.707 GPRESSURE: 501900 -177.32 -77.5043 151.239 75.3058 -229.662 -452.782 183.728 -274.21 -324.437 PRESSAVG: 501900 20.5825 -102.235 96.2459 -71.3325 46.1491 -459.145 196.786 -60.2658 92.8477 GPRESSAVG: 501900 21.2311 -105.818 95.3418 -81.9234 47.4421 -461.293 200.66 -65.6507 94.5705 ENERGY: 501900 2857.8539 11991.6861 6325.3078 243.0459 -122725.8982 1762.0072 753.5234 0.0000 30871.8560 -67920.6178 300.6255 -67703.5599 -67712.4453 300.0190 -269.2206 -243.8066 454863.1541 53.1931 54.4145 PRESSURE: 501950 336.093 -323.405 60.5177 -63.4306 316.212 283.969 68.2694 28.0017 -148.305 GPRESSURE: 501950 452.771 -436.015 37.0675 -10.3046 334.572 177.182 93.2107 -79.2858 -194.92 PRESSAVG: 501950 -0.420171 -192.425 234.781 31.3153 -32.5752 -119.548 317.594 -97.4967 3.6509 GPRESSAVG: 501950 2.05107 -202.737 237.255 36.8098 -39.6113 -115.832 321.246 -99.5123 10.5781 ENERGY: 501950 2792.5825 12072.8671 6314.9206 255.0632 -122430.6669 1724.7525 721.3146 0.0000 30788.9690 -67760.1975 299.8184 -67544.1243 -67548.0229 300.1022 167.9998 197.4743 454289.3421 -9.7815 -8.9941 TCL: membrane dimensions at step 251000: {16.7887220886 -15.2892409629} TCL: Waters to push Up: 4453 4501 4564 4594 4834 4840 5056 5086 5179 5215 5218 5284 5416 5482 5593 5611 5740 5800 5827 5905 5926 9852 9858 9888 9942 9987 10047 10062 10413 10479 10575 10719 10968 11181 14982 15240 15264 15345 15633 15804 15828 15924 16086 16215 16221 16227 19126 19132 19270 19300 19342 19711 19822 19981 20071 20209 20398 20485 20818 21124 23266 23800 24538 25444 25804 25921 26533 26593 27235 27397 27763 27940 28144 28159 28291 28861 28984 30867 30945 34717 36600 36642 40810 40900 40939 41038 41065 41710 42904 42922 43003 45787 46627 46963 TCL: Waters to push Down: 4444 4480 4552 4585 4624 4651 4681 4771 4855 5200 5323 5608 5662 6079 9855 9906 9939 9945 10320 10350 10434 10461 10545 10590 10596 10614 10698 10821 14955 15249 15387 15396 15438 15471 15825 16026 16068 16077 19030 19060 19147 19333 19357 19411 19450 19609 19633 19678 19693 19939 20764 21346 22462 23392 24229 24979 27346 27514 28618 30876 30882 32807 32855 34726 34732 36588 36657 36723 36841 36850 37447 37558 37693 38086 38233 38497 38644 38677 38746 38761 39532 39895 39985 44917 45250 45439 TCL: Reassign waters to push at step: 251000 PRESSURE: 502000 -372.383 -58.7014 258.252 92.1746 -179.959 351.571 -207.398 -115.082 -327.097 GPRESSURE: 502000 -339.411 -19.6392 320.823 139.239 -193.635 377.192 -214.081 37.4269 -257.969 PRESSAVG: 502000 -70.12 -97.7578 165.648 90.5564 -46.6197 402.648 -30.2852 6.79628 -30.6773 GPRESSAVG: 502000 -63.6302 -104.983 161.133 86.6714 -46.063 404.069 -29.9495 11.3093 -34.1063 TIMING: 502000 CPU: 7058.73, 0.0280945/step Wall: 7058.73, 0.0280945/step, 0 hours remaining, 89044 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 502000 2809.6371 11975.9381 6312.4636 248.3928 -122031.0884 1513.8166 736.1871 0.0000 30671.5579 -67763.0952 298.6750 -67544.4162 -67555.0617 299.5862 -293.1463 -263.6716 455470.3623 -49.1390 -47.9332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 502000 WRITING COORDINATES TO DCD FILE AT STEP 502000 WRITING COORDINATES TO RESTART FILE AT STEP 502000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 502000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 502000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 502000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 502000 ========================================== WallClock: 7067.851562 CPUTime: 7067.851562 Memory: 88980 kB End of program TACC: Shutting down parallel environment. TACC: Shutdown complete. Exiting.