Charm++: scheduler running in netpoll mode. Info: NAMD 2.6 for Linux-i686-Clustermatic4-TCP 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 50900 for net-linux-clustermatic-tcp-iccstatic Info: Built Wed Aug 30 12:58:29 CDT 2006 by jim on portia.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-i686-Clustermatic4-TCP 48 portia.ks.uiuc.edu jcomer Info: Running on 48 processors. Info: 7392 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is eq2.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE eq1.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 34.1775 19.7324 0 Info: PERIODIC CELL BASIS 2 0 39.4648 0 Info: PERIODIC CELL BASIS 3 0 0 75 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. 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 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: VELOCITY FILE eq1.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 eq2.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME eq2.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME eq2 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME eq2.restart Info: RESTART FREQUENCY 100 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 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 19.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 100 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 295 Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT 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 200 FS Info: PISTON TEMPERATURE IS 295 K Info: PRESSURE CONTROL IS ATOM-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 48 48 64 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-i686-Clustermatic4-TCP.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-i686-Clustermatic4-TCP.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1163411298 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB pore_all.pdb Info: STRUCTURE FILE pore_all.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS cornell.prm Info: PARAMETERS par_silicon_ions_NEW5.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES eq1.coor Info: SUMMARY OF PARAMETERS: Info: 96 BONDS Info: 229 ANGLES Info: 81 DIHEDRAL Info: 31 IMPROPER Info: 0 CROSSTERM Info: 62 VDW Info: 0 VDW_PAIRS Warning: VDW TYPE NAME NS MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NB MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME N2 MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NC MATCHES PARAMETER TYPE NAME N* Warning: VDW TYPE NAME NA MATCHES PARAMETER TYPE NAME N* Info: **************************** Info: STRUCTURE SUMMARY: Info: 7832 ATOMS Info: 6869 BONDS Info: 8994 ANGLES Info: 732 DIHEDRALS Info: 45 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 1771 CONSTRAINTS Info: 23496 DEGREES OF FREEDOM Info: 3963 HYDROGEN GROUPS Info: TOTAL MASS = 77297.6 amu Info: TOTAL CHARGE = -0.000154442 e Info: ***************************** Info: Entering startup phase 0 with 7392 kB of memory in use. Info: Entering startup phase 1 with 7392 kB of memory in use. Info: Entering startup phase 2 with 7392 kB of memory in use. Info: Entering startup phase 3 with 7392 kB of memory in use. Info: PATCH GRID IS 1 (PERIODIC) BY 1 (PERIODIC) BY 3 (PERIODIC) Info: REMOVING COM VELOCITY 0.0620982 -0.0325443 -0.0045365 Info: LARGEST PATCH (0) HAS 2962 ATOMS Info: CREATING 966 COMPUTE OBJECTS Info: Entering startup phase 4 with 7660 kB of memory in use. Info: PME using 48 and 48 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 2 3 4 5 6 7 8 9 ... Info: PME TRANS LOCATIONS: 0 1 2 3 4 5 6 7 8 9 ... Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 7660 kB of memory in use. Info: Entering startup phase 6 with 7660 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7660 kB of memory in use. Info: CREATING 966 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 4.3715e-16 AT 0.03125 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.00929e-16 AT 0.231756 Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 3.70577e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 2.80873e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN SCOR TABLE ENERGY: 2.91168e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE ENERGY: 6.16001e-17 AT 11.9974 Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 1.98523e-22 AT 11.9974 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 8.0593e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.72641e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 8.32002e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.83939e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 8.80495e-26 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 5.16988e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 7.96546e-16 AT 11.9138 Info: Entering startup phase 8 with 7660 kB of memory in use. Info: Finished startup with 7660 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 2131.0607 948.5989 161.1011 4.5515 -238052.4177 3961.1178 680.1543 0.0000 6940.6667 -223225.1667 297.3019 -223124.2139 -223124.2139 297.3019 -11480.2971 -13174.2362 101160.6151 -11480.2971 -13174.2362 OPENING EXTENDED SYSTEM TRAJECTORY FILE Info: Initial time: 48 CPUs 0.117926 s/step 1.36488 days/ns 7804 kB memory TIMING: 100 CPU: 0.4, 0.0037/step Wall: 12.9249, 0.122828/step, 3.40847 hours remaining, 7804 kB of memory in use. ENERGY: 100 2541.4060 1015.2191 162.2111 5.8218 -241300.5366 4358.7202 878.5010 0.0000 8486.4144 -223852.2429 363.5136 -223751.4921 -223748.5805 335.4874 -2865.3059 -4547.2826 98386.8514 666.0028 689.2975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 100 WRITING COORDINATES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 0.964372 MAX 9.11622 MSGS: TOTAL 51 MAXC 3 MAXP 17 None Info: Adjusted background load on 41 nodes. Info: 945 of 945 computes have background load > 0.607332 Info: 945 of 945 computes have background load > 0.728799 Info: 945 of 945 computes have background load > 0.850265 Info: 945 of 945 computes have background load > 0.971732 Info: 945 of 945 computes have background load > 1.0932 Info: 945 of 945 computes have background load > 1.21466 Info: 945 of 945 computes have background load > 1.33613 Info: 810 of 945 computes have background load > 1.4576 Info: 810 of 945 computes have background load > 1.57906 Info: 810 of 945 computes have background load > 1.70053 Info: 810 of 945 computes have background load > 1.822 Info: 810 of 945 computes have background load > 1.94346 Info: 810 of 945 computes have background load > 2.06493 Info: 810 of 945 computes have background load > 2.1864 Info: 810 of 945 computes have background load > 2.30786 Info: 810 of 945 computes have background load > 2.42933 Info: 810 of 945 computes have background load > 2.5508 Info: 810 of 945 computes have background load > 2.67226 Info: 810 of 945 computes have background load > 2.79373 Info: 810 of 945 computes have background load > 2.91519 Info: 810 of 945 computes have background load > 3.03666 Info: 810 of 945 computes have background load > 3.15813 Info: 810 of 945 computes have background load > 3.27959 Info: 810 of 945 computes have background load > 3.40106 Info: 810 of 945 computes have background load > 3.52253 Info: 810 of 945 computes have background load > 3.64399 Info: 810 of 945 computes have background load > 3.76546 Info: 810 of 945 computes have background load > 3.88693 Info: 810 of 945 computes have background load > 4.00839 Info: 810 of 945 computes have background load > 4.12986 Info: 810 of 945 computes have background load > 4.25133 Info: 810 of 945 computes have background load > 4.37279 Info: 810 of 945 computes have background load > 4.49426 Info: 810 of 945 computes have background load > 4.61573 Info: 810 of 945 computes have background load > 4.73719 Info: 810 of 945 computes have background load > 4.85866 Info: 810 of 945 computes have background load > 4.98012 Info: 810 of 945 computes have background load > 5.10159 Info: 810 of 945 computes have background load > 5.22306 Info: 810 of 945 computes have background load > 5.34452 Info: 810 of 945 computes have background load > 5.46599 Info: 495 of 945 computes have background load > 5.58746 Info: 495 of 945 computes have background load > 5.70892 Info: 495 of 945 computes have background load > 5.83039 Info: 495 of 945 computes have background load > 5.95186 Info: 495 of 945 computes have background load > 6.07332 LDB: LOAD: AVG 1.21466 MAX 6.08146 MSGS: TOTAL 57 MAXC 3 MAXP 20 Alg7 Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.21466 MAX 6.08146 MSGS: TOTAL 57 MAXC 3 MAXP 20 Alg7 Info: Initial time: 48 CPUs 0.118758 s/step 1.37452 days/ns 8928 kB memory TIMING: 200 CPU: 1.98, 0.0158/step Wall: 25.4296, 0.125047/step, 3.46658 hours remaining, 8928 kB of memory in use. ENERGY: 200 2601.0170 990.6011 154.1136 4.0438 -244003.6745 5993.7120 1019.4755 0.0000 8319.4938 -224921.2177 356.3636 -224821.9764 -224820.5606 358.8216 5679.7492 3817.1195 97209.5600 -199.4823 -208.9384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200 WRITING COORDINATES TO DCD FILE AT STEP 200 WRITING COORDINATES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 1.34903 MAX 10.2658 MSGS: TOTAL 57 MAXC 3 MAXP 20 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.34903 MAX 10.2658 MSGS: TOTAL 57 MAXC 3 MAXP 20 Refine Info: Initial time: 48 CPUs 0.21926 s/step 2.53774 days/ns 9296 kB memory TIMING: 300 CPU: 2.78, 0.008/step Wall: 47.8086, 0.22379/step, 6.19775 hours remaining, 9296 kB of memory in use. ENERGY: 300 2573.7064 1010.7750 155.0417 4.1841 -243881.1690 5506.2586 1094.3897 0.0000 8022.0865 -225514.7270 343.6242 -225419.0271 -225411.5980 345.3508 4921.1829 3199.3545 97836.6234 -351.9155 -361.2439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300 WRITING COORDINATES TO DCD FILE AT STEP 300 WRITING COORDINATES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 1.29338 MAX 9.49633 MSGS: TOTAL 57 MAXC 3 MAXP 20 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.29338 MAX 9.49633 MSGS: TOTAL 57 MAXC 3 MAXP 20 Refine Info: Benchmark time: 48 CPUs 0.217294 s/step 2.51498 days/ns 9296 kB memory TIMING: 400 CPU: 3.61, 0.0083/step Wall: 70.0001, 0.221914/step, 6.13963 hours remaining, 9296 kB of memory in use. ENERGY: 400 2486.3375 1026.6941 151.4839 3.7702 -243863.8325 5268.8512 1011.2628 0.0000 7940.4539 -225974.9789 340.1275 -225882.7182 -225866.9773 337.6856 3465.7197 1625.2761 97623.9865 -71.2212 -68.7495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400 WRITING COORDINATES TO DCD FILE AT STEP 400 WRITING COORDINATES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART VELOCITIES Info: Benchmark time: 48 CPUs 0.218013 s/step 2.5233 days/ns 9296 kB memory TIMING: 500 CPU: 4.36, 0.0075/step Wall: 91.8019, 0.218019/step, 6.0258 hours remaining, 9296 kB of memory in use. ENERGY: 500 2471.4649 1028.5018 157.2930 3.7167 -243439.2879 4666.7279 981.9140 0.0000 7676.8897 -226452.7798 328.8378 -226358.0752 -226351.6966 331.4752 1296.0751 -1059.6196 97834.1973 -11.6518 -24.4533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES Info: Benchmark time: 48 CPUs 0.211677 s/step 2.44996 days/ns 9296 kB memory TIMING: 600 CPU: 5.07, 0.0071/step Wall: 112.97, 0.211682/step, 5.84477 hours remaining, 9296 kB of memory in use. ENERGY: 600 2526.9614 982.3107 155.2994 4.2634 -243551.1389 4662.3183 981.2142 0.0000 7451.9764 -226786.7952 319.2037 -226692.5565 -226687.5133 325.6251 -423.9279 -1661.9065 97593.5707 207.9516 222.8150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600 WRITING COORDINATES TO DCD FILE AT STEP 600 WRITING COORDINATES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART VELOCITIES TIMING: 700 CPU: 5.99, 0.0092/step Wall: 135.535, 0.225646/step, 6.22406 hours remaining, 9296 kB of memory in use. ENERGY: 700 2522.2196 927.4345 156.0758 3.7788 -244274.8985 5081.2268 984.6709 0.0000 7532.1787 -227067.3134 322.6391 -226972.3769 -226968.1811 321.4515 2123.1447 96.0151 96749.3571 92.9256 101.0812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700 WRITING COORDINATES TO DCD FILE AT STEP 700 WRITING COORDINATES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART VELOCITIES TIMING: 800 CPU: 6.7, 0.0071/step Wall: 157.542, 0.22007/step, 6.06414 hours remaining, 9296 kB of memory in use. ENERGY: 800 2550.8643 928.5067 150.4793 5.1767 -244611.0259 5213.8486 1041.2032 0.0000 7385.4214 -227335.5257 316.3528 -227236.1168 -227246.6205 319.7456 3023.4280 878.3067 96084.8993 -48.0850 -59.6248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 WRITING COORDINATES TO DCD FILE AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES TIMING: 900 CPU: 7.46, 0.0076/step Wall: 178.882, 0.213408/step, 5.87466 hours remaining, 9296 kB of memory in use. ENERGY: 900 2526.1549 984.0445 152.2575 6.6230 -244988.4648 5287.4044 1061.0327 0.0000 7497.6665 -227473.2814 321.1608 -227373.7696 -227383.2605 317.3472 3309.2551 1572.3634 95534.3267 -208.4762 -200.4994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900 WRITING COORDINATES TO DCD FILE AT STEP 900 WRITING COORDINATES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART VELOCITIES TIMING: 1000 CPU: 8.12, 0.0066/step Wall: 201.65, 0.227671/step, 6.26095 hours remaining, 9296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 2480.9558 989.4977 145.9658 3.4884 -244667.9599 5040.0193 997.4304 0.0000 7353.9942 -227656.6082 315.0067 -227558.8099 -227559.4137 315.9226 3073.6355 229.2181 95291.1876 -72.8607 -79.1012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES TIMING: 1100 CPU: 8.9, 0.0078/step Wall: 224.239, 0.225898/step, 6.20592 hours remaining, 9296 kB of memory in use. ENERGY: 1100 2591.5970 968.5009 150.4830 4.0867 -244834.7794 4980.3836 999.5062 0.0000 7274.6897 -227865.5322 311.6097 -227767.4147 -227768.3742 313.3261 967.2634 -755.4759 95102.1330 130.7456 129.0303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100 WRITING COORDINATES TO DCD FILE AT STEP 1100 WRITING COORDINATES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART VELOCITIES TIMING: 1200 CPU: 9.67, 0.0077/step Wall: 245.479, 0.212398/step, 5.82916 hours remaining, 9296 kB of memory in use. ENERGY: 1200 2567.6306 989.9480 153.9750 5.9965 -245129.5508 5106.9209 993.1658 0.0000 7319.4044 -227992.5096 313.5250 -227896.5205 -227889.2120 313.7980 533.6762 -730.0545 94770.0293 48.8868 68.9822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO DCD FILE AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES TIMING: 1300 CPU: 10.36, 0.0069/step Wall: 268.9, 0.234209/step, 6.42122 hours remaining, 9296 kB of memory in use. ENERGY: 1300 2575.2570 977.0935 156.0295 5.4793 -245332.8897 5192.2216 1018.7455 0.0000 7232.5205 -228175.5428 309.8034 -228075.2931 -228084.9841 310.9406 2299.3000 48.3082 94242.3882 -96.0121 -103.5273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300 WRITING COORDINATES TO DCD FILE AT STEP 1300 WRITING COORDINATES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART VELOCITIES TIMING: 1400 CPU: 11.16, 0.008/step Wall: 291.795, 0.228945/step, 6.27054 hours remaining, 9296 kB of memory in use. ENERGY: 1400 2532.7353 1002.1477 151.7705 6.2014 -245526.2733 5290.2601 1010.8936 0.0000 7195.7176 -228336.5471 308.2269 -228237.6704 -228239.2702 309.9878 2275.1236 171.9282 93742.6635 37.9256 40.0960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400 WRITING COORDINATES TO DCD FILE AT STEP 1400 WRITING COORDINATES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART VELOCITIES TIMING: 1500 CPU: 11.93, 0.0077/step Wall: 313.56, 0.217659/step, 5.95538 hours remaining, 9296 kB of memory in use. ENERGY: 1500 2543.0091 975.7223 145.8727 4.9764 -245719.2123 5286.0313 1064.6097 0.0000 7235.8187 -228463.1721 309.9446 -228368.3391 -228356.2120 307.1849 3042.7330 464.2234 93247.8365 10.6720 4.7553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES TIMING: 1600 CPU: 12.71, 0.0078/step Wall: 336.26, 0.226991/step, 6.20443 hours remaining, 9296 kB of memory in use. ENERGY: 1600 2624.9492 989.5333 151.6136 3.3546 -245904.3388 5419.3443 1037.0413 0.0000 7172.3454 -228506.1570 307.2258 -228409.8895 -228403.1739 307.0166 2317.9845 903.1575 92724.8552 -61.8854 -59.4906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600 WRITING COORDINATES TO DCD FILE AT STEP 1600 WRITING COORDINATES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART VELOCITIES TIMING: 1700 CPU: 13.48, 0.0077/step Wall: 358.319, 0.220597/step, 6.02352 hours remaining, 9296 kB of memory in use. ENERGY: 1700 2584.9237 969.9204 143.5013 3.5843 -245915.8625 5340.3678 1035.9939 0.0000 7126.6453 -228710.9258 305.2682 -228611.1922 -228617.2423 304.9765 2189.9926 114.4274 92650.2281 -62.0775 -43.6719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700 WRITING COORDINATES TO DCD FILE AT STEP 1700 WRITING COORDINATES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART VELOCITIES TIMING: 1800 CPU: 14.25, 0.0077/step Wall: 380.858, 0.225387/step, 6.14807 hours remaining, 9296 kB of memory in use. ENERGY: 1800 2543.1742 994.0890 150.8515 3.4535 -245707.2410 5287.5237 1033.9402 0.0000 6980.1778 -228714.0311 298.9943 -228610.2268 -228632.1331 302.7759 2934.4183 -230.3449 92445.6344 -114.9232 -136.2980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800 WRITING COORDINATES TO DCD FILE AT STEP 1800 WRITING COORDINATES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART VELOCITIES TIMING: 1900 CPU: 15.16, 0.0091/step Wall: 403.779, 0.229212/step, 6.24603 hours remaining, 9296 kB of memory in use. ENERGY: 1900 2556.9252 970.6862 147.0586 3.0248 -245758.3417 5147.3603 1039.5453 0.0000 7032.2986 -228861.4426 301.2269 -228761.1295 -228769.1374 302.6400 1756.8805 -679.4438 92278.4466 14.5811 5.2372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900 WRITING COORDINATES TO DCD FILE AT STEP 1900 WRITING COORDINATES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART VELOCITIES TIMING: 2000 CPU: 15.93, 0.0077/step Wall: 425.518, 0.217388/step, 5.91777 hours remaining, 9296 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 2608.0574 960.8728 142.8732 4.6450 -246059.9360 5285.8813 1029.1785 0.0000 7127.7085 -228900.7193 305.3138 -228803.3145 -228797.6403 301.9852 1427.3587 -64.0991 91621.2974 -32.4742 -18.6179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES TIMING: 2100 CPU: 16.68, 0.0075/step Wall: 449.1, 0.23582/step, 6.41299 hours remaining, 9296 kB of memory in use. ENERGY: 2100 2587.5424 979.0696 153.3485 5.7698 -245854.3088 5164.2167 1003.5365 0.0000 7131.8191 -228829.0062 305.4898 -228729.9034 -228729.2309 306.0515 1166.3289 -892.0770 91388.6547 -25.7817 -18.5216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100 WRITING COORDINATES TO DCD FILE AT STEP 2100 WRITING COORDINATES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART VELOCITIES TIMING: 2200 CPU: 17.38, 0.007/step Wall: 472.6, 0.235/step, 6.38416 hours remaining, 9296 kB of memory in use. ENERGY: 2200 2541.0726 996.3693 152.8227 3.8211 -245864.1681 5186.9685 1026.1527 0.0000 7085.4055 -228871.5556 303.5017 -228769.2775 -228779.5004 305.6294 1813.1361 -594.3240 91036.5354 138.9809 134.6403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200 WRITING COORDINATES TO DCD FILE AT STEP 2200 WRITING COORDINATES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART VELOCITIES TIMING: 2300 CPU: 18.14, 0.0076/step Wall: 496.035, 0.234354/step, 6.3601 hours remaining, 9296 kB of memory in use. ENERGY: 2300 2558.0538 1002.9021 150.4386 7.9017 -246151.6033 5276.5815 1038.0481 0.0000 7099.1268 -229018.5507 304.0895 -228917.7654 -228922.8285 303.6068 2295.7781 -195.4406 90718.6885 -17.1983 -24.3594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300 WRITING COORDINATES TO DCD FILE AT STEP 2300 WRITING COORDINATES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART VELOCITIES TIMING: 2400 CPU: 18.75, 0.0061/step Wall: 518.387, 0.223514/step, 6.05971 hours remaining, 9296 kB of memory in use. ENERGY: 2400 2535.9365 928.4354 148.8383 5.1515 -246169.3197 5328.9170 1046.1650 0.0000 7049.9284 -229125.9475 301.9821 -229028.5256 -229022.0039 302.0406 1766.7539 -31.3003 90632.6149 50.4288 57.7170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400 WRITING COORDINATES TO DCD FILE AT STEP 2400 WRITING COORDINATES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART VELOCITIES TIMING: 2500 CPU: 19.5, 0.0075/step Wall: 540.847, 0.224603/step, 6.083 hours remaining, 9296 kB of memory in use. ENERGY: 2500 2598.0413 966.9198 151.1286 5.6191 -246296.0003 5312.4455 1016.9628 0.0000 7100.5746 -229144.3087 304.1515 -229044.7290 -229044.8440 300.7351 1788.4486 -586.0713 90549.9083 4.1624 6.7371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES TIMING: 2600 CPU: 20.31, 0.0081/step Wall: 563.737, 0.228903/step, 6.19309 hours remaining, 9296 kB of memory in use. ENERGY: 2600 2530.8772 1030.5108 144.4246 7.2467 -246233.7236 5341.9239 1010.0278 0.0000 7015.0439 -229153.6687 300.4878 -229052.0717 -229060.5575 301.6436 2586.7468 224.0525 90322.6622 91.7518 87.2268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600 WRITING COORDINATES TO DCD FILE AT STEP 2600 WRITING COORDINATES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART VELOCITIES TIMING: 2700 CPU: 21.13, 0.0082/step Wall: 586.14, 0.224024/step, 6.05488 hours remaining, 9296 kB of memory in use. ENERGY: 2700 2595.9445 1020.1523 153.3403 7.1509 -246396.4105 5250.6327 1086.6073 0.0000 7153.7601 -229128.8226 306.4297 -229028.2494 -229032.0474 300.9482 2486.5269 149.8888 90049.7826 -37.5635 -37.7446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700 WRITING COORDINATES TO DCD FILE AT STEP 2700 WRITING COORDINATES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART VELOCITIES TIMING: 2800 CPU: 21.92, 0.0079/step Wall: 607.923, 0.21783/step, 5.88141 hours remaining, 9320 kB of memory in use. ENERGY: 2800 2621.1491 1025.7697 161.6063 6.9300 -246467.9285 5321.0560 1038.6680 0.0000 7089.9303 -229202.8191 303.6955 -229102.3096 -229105.5404 302.6852 1980.2057 43.6748 90029.1443 -77.4504 -79.8164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800 WRITING COORDINATES TO DCD FILE AT STEP 2800 WRITING COORDINATES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART VELOCITIES TIMING: 2900 CPU: 22.73, 0.0081/step Wall: 631.082, 0.231594/step, 6.24661 hours remaining, 9320 kB of memory in use. ENERGY: 2900 2624.0970 1033.0895 143.9309 4.9138 -246339.0982 5298.8662 1018.2488 0.0000 7075.0289 -229140.9231 303.0572 -229042.5719 -229034.7793 304.2464 1608.5537 -292.8994 90072.3622 -75.7135 -68.6168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900 WRITING COORDINATES TO DCD FILE AT STEP 2900 WRITING COORDINATES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART VELOCITIES TIMING: 3000 CPU: 23.54, 0.0081/step Wall: 653.944, 0.228623/step, 6.16013 hours remaining, 9320 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 2589.9478 998.3446 139.5448 4.3877 -246343.5466 5317.6075 1047.5456 0.0000 7025.0934 -229221.0752 300.9183 -229118.9558 -229125.4326 301.0930 2773.2382 16.7490 89993.0772 79.7411 72.8872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES TIMING: 3100 CPU: 24.42, 0.0088/step Wall: 676.87, 0.229255/step, 6.17077 hours remaining, 9320 kB of memory in use. ENERGY: 3100 2646.0537 1010.1075 144.7658 6.2281 -246534.9291 5379.7917 996.9987 0.0000 6971.6534 -229379.3303 298.6292 -229277.9641 -229280.4710 299.4399 2217.0935 102.0560 89672.4151 62.6943 62.5506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100 WRITING COORDINATES TO DCD FILE AT STEP 3100 WRITING COORDINATES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART VELOCITIES TIMING: 3200 CPU: 25.26, 0.0084/step Wall: 699.283, 0.224132/step, 6.02665 hours remaining, 9320 kB of memory in use. ENERGY: 3200 2650.3480 999.9629 142.7351 3.8167 -246812.0472 5465.9582 1063.1998 0.0000 7016.7516 -229469.2749 300.5610 -229370.1761 -229364.0887 300.9640 2233.2009 802.5979 89160.5833 -31.3775 -19.3688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200 WRITING COORDINATES TO DCD FILE AT STEP 3200 WRITING COORDINATES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART VELOCITIES TIMING: 3300 CPU: 26.01, 0.0075/step Wall: 722.063, 0.227804/step, 6.11906 hours remaining, 9320 kB of memory in use. ENERGY: 3300 2616.2709 986.3117 153.1941 6.1846 -246707.3135 5408.7178 1033.8460 0.0000 6954.8796 -229547.9088 297.9107 -229446.5926 -229447.6583 299.4647 2437.6844 231.2259 88921.6301 -103.3300 -91.4839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300 WRITING COORDINATES TO DCD FILE AT STEP 3300 WRITING COORDINATES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART VELOCITIES TIMING: 3400 CPU: 26.86, 0.0085/step Wall: 743.968, 0.219048/step, 5.87779 hours remaining, 9320 kB of memory in use. ENERGY: 3400 2578.8371 1007.4999 139.3907 2.1616 -246717.1130 5430.1265 1029.3096 0.0000 7060.8803 -229468.9075 302.4512 -229365.8574 -229374.1023 300.4934 3741.8283 323.4750 88694.1508 109.2213 90.9137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400 WRITING COORDINATES TO DCD FILE AT STEP 3400 WRITING COORDINATES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART VELOCITIES TIMING: 3500 CPU: 27.64, 0.0078/step Wall: 767.216, 0.232481/step, 6.23178 hours remaining, 9320 kB of memory in use. ENERGY: 3500 2655.4134 1008.7715 145.9138 2.5206 -246724.0164 5335.5135 1049.3050 0.0000 7012.3484 -229514.2302 300.3723 -229414.4521 -229410.3378 299.8445 1422.2609 -350.8429 88683.1709 -9.6112 -16.4832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES TIMING: 3600 CPU: 28.52, 0.0088/step Wall: 791.437, 0.242207/step, 6.48577 hours remaining, 9320 kB of memory in use. ENERGY: 3600 2674.9815 994.7636 146.8894 2.7427 -246668.4210 5228.6585 1008.5269 0.0000 7028.5753 -229583.2831 301.0674 -229482.4487 -229482.1131 297.9946 936.2489 -1151.0798 88643.9278 11.9696 30.3747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600 WRITING COORDINATES TO DCD FILE AT STEP 3600 WRITING COORDINATES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART VELOCITIES TIMING: 3700 CPU: 29.5, 0.0098/step Wall: 815.335, 0.238979/step, 6.39268 hours remaining, 9320 kB of memory in use. ENERGY: 3700 2573.0087 1026.0240 143.5636 4.2718 -246743.7823 5302.8814 1051.8234 0.0000 6914.6362 -229727.5732 296.1869 -229623.6626 -229632.2980 297.6441 2658.8260 -739.3631 88257.0629 122.5634 114.1229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700 WRITING COORDINATES TO DCD FILE AT STEP 3700 WRITING COORDINATES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART VELOCITIES TIMING: 3800 CPU: 30.35, 0.0085/step Wall: 838.446, 0.231114/step, 6.17588 hours remaining, 9320 kB of memory in use. ENERGY: 3800 2608.0943 990.5289 146.9410 7.5815 -246934.2540 5454.0042 1011.0031 0.0000 6955.4388 -229760.6623 297.9346 -229660.0805 -229657.4559 297.0534 2278.7318 310.6406 88161.0694 -91.4560 -96.6418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800 WRITING COORDINATES TO DCD FILE AT STEP 3800 WRITING COORDINATES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART VELOCITIES TIMING: 3900 CPU: 31.25, 0.009/step Wall: 860.727, 0.222804/step, 5.94763 hours remaining, 9320 kB of memory in use. ENERGY: 3900 2639.2625 1016.2028 144.0121 4.6024 -247020.5914 5513.8071 1029.3889 0.0000 6942.1006 -229731.2151 297.3633 -229633.3774 -229618.0830 298.6572 2230.5400 463.1235 88279.3426 -115.1391 -97.6049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900 WRITING COORDINATES TO DCD FILE AT STEP 3900 WRITING COORDINATES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART VELOCITIES TIMING: 4000 CPU: 32.02, 0.0077/step Wall: 883.407, 0.226799/step, 6.04797 hours remaining, 9320 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 2574.7324 1017.1267 149.8250 5.5501 -246810.9809 5380.3183 1064.4639 0.0000 6900.8776 -229718.0869 295.5975 -229614.9272 -229621.1070 298.5063 3329.4701 525.8347 88076.6420 -188.6279 -201.7653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES TIMING: 4100 CPU: 32.77, 0.0075/step Wall: 905.189, 0.217821/step, 5.80252 hours remaining, 9320 kB of memory in use. ENERGY: 4100 2628.2088 1033.0411 154.4365 6.1520 -246671.5068 5275.7372 1009.8435 0.0000 6868.5287 -229695.5589 294.2119 -229590.7456 -229604.1179 297.7123 1646.6712 -865.6375 88127.1116 -39.2093 -43.6428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100 WRITING COORDINATES TO DCD FILE AT STEP 4100 WRITING COORDINATES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART VELOCITIES TIMING: 4200 CPU: 33.79, 0.0102/step Wall: 927.595, 0.224059/step, 5.96247 hours remaining, 9320 kB of memory in use. ENERGY: 4200 2653.9383 1000.0797 147.1749 5.5893 -246760.6547 5188.4692 1041.3018 0.0000 7011.4119 -229712.6895 300.3322 -229612.8427 -229605.9362 298.4109 1787.4957 -706.4838 88146.9647 102.6503 102.1329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200 WRITING COORDINATES TO DCD FILE AT STEP 4200 WRITING COORDINATES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART VELOCITIES TIMING: 4300 CPU: 35.22, 0.0143/step Wall: 949.629, 0.220339/step, 5.85735 hours remaining, 9320 kB of memory in use. ENERGY: 4300 2670.9909 964.8215 148.9648 4.6767 -246720.4854 5217.1632 1036.7057 0.0000 6927.3330 -229749.8294 296.7307 -229649.9135 -229642.5217 297.2254 1177.2677 -365.0794 88098.5693 76.3132 85.1079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4300 WRITING COORDINATES TO DCD FILE AT STEP 4300 WRITING COORDINATES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART VELOCITIES LDB: LOAD: AVG 1.25058 MAX 8.9706 MSGS: TOTAL 57 MAXC 3 MAXP 20 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.25058 MAX 8.9706 MSGS: TOTAL 57 MAXC 3 MAXP 20 Refine TIMING: 4400 CPU: 36, 0.0078/step Wall: 972.524, 0.228952/step, 6.07995 hours remaining, 9320 kB of memory in use. ENERGY: 4400 2582.4483 988.3751 143.6426 3.5879 -246962.0563 5364.2259 1027.2684 0.0000 7002.2936 -229850.2145 299.9416 -229748.6496 -229744.7187 297.1615 2174.0174 -160.7045 87796.6182 11.5262 15.5887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400 WRITING COORDINATES TO DCD FILE AT STEP 4400 WRITING COORDINATES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART VELOCITIES TIMING: 4500 CPU: 36.79, 0.0079/step Wall: 995.352, 0.228283/step, 6.05584 hours remaining, 9320 kB of memory in use. ENERGY: 4500 2611.2520 1019.1523 140.4161 2.8818 -246983.3608 5305.7290 1023.2242 0.0000 7001.8493 -229878.8562 299.9226 -229778.3367 -229769.9617 297.4611 1767.6082 -698.6921 87850.3677 6.1902 1.7375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES TIMING: 4600 CPU: 37.46, 0.0067/step Wall: 1017.46, 0.221087/step, 5.85881 hours remaining, 9320 kB of memory in use. ENERGY: 4600 2572.8491 1022.7446 139.9885 3.9535 -246992.3216 5477.4182 1013.3379 0.0000 6837.9821 -229924.0477 292.9034 -229822.8358 -229820.0271 295.5640 3487.1761 560.3064 87582.0763 -117.7786 -125.8539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600 WRITING COORDINATES TO DCD FILE AT STEP 4600 WRITING COORDINATES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART VELOCITIES TIMING: 4700 CPU: 38.14, 0.0068/step Wall: 1039.67, 0.222049/step, 5.87813 hours remaining, 9444 kB of memory in use. ENERGY: 4700 2680.0162 1015.1762 146.9229 3.9567 -247233.4826 5593.8150 1024.2041 0.0000 6911.4656 -229857.9259 296.0510 -229758.8805 -229745.9210 297.0655 1775.7452 297.7856 87371.7108 -47.6197 -47.8279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700 WRITING COORDINATES TO DCD FILE AT STEP 4700 WRITING COORDINATES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART VELOCITIES TIMING: 4800 CPU: 38.85, 0.0071/step Wall: 1061.78, 0.221147/step, 5.84811 hours remaining, 9444 kB of memory in use. ENERGY: 4800 2636.8635 1030.8372 141.7804 4.8012 -247029.5731 5335.9318 1022.3040 0.0000 6883.3236 -229973.7315 294.8456 -229870.6440 -229871.4468 297.3140 858.4132 -1107.4053 87373.1417 85.3577 101.9709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800 WRITING COORDINATES TO DCD FILE AT STEP 4800 WRITING COORDINATES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART VELOCITIES TIMING: 4900 CPU: 39.61, 0.0076/step Wall: 1084.78, 0.230043/step, 6.07698 hours remaining, 9444 kB of memory in use. ENERGY: 4900 2648.8381 958.5757 151.3239 5.7150 -247095.9998 5352.9603 1023.3114 0.0000 6957.3570 -229997.9183 298.0168 -229892.5748 -229900.6601 298.5314 2456.3804 -812.8436 87233.7837 148.8304 136.5435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900 WRITING COORDINATES TO DCD FILE AT STEP 4900 WRITING COORDINATES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART VELOCITIES TIMING: 5000 CPU: 40.32, 0.0071/step Wall: 1107.33, 0.225479/step, 5.95015 hours remaining, 9444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 2706.0972 972.8296 150.5798 5.6919 -247361.5171 5543.1096 1084.2747 0.0000 6919.4879 -229979.4464 296.3947 -229876.5063 -229875.4419 295.9910 3191.2590 885.9815 86866.7571 18.3440 8.4032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 5100 WRITING COORDINATES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART VELOCITIES TIMING: 5100 CPU: 41.04, 0.0072/step Wall: 1130.02, 0.226918/step, 5.9818 hours remaining, 9444 kB of memory in use. ENERGY: 5100 2739.3303 975.7241 141.1812 6.5681 -247036.2979 5328.4981 1050.9677 0.0000 6911.1740 -229882.8544 296.0386 -229780.4400 -229781.0868 297.0118 2079.7440 521.6349 86855.7582 -41.2606 -28.3605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100 TIMING: 5200 CPU: 41.74, 0.007/step Wall: 1151.93, 0.21903/step, 5.76779 hours remaining, 9444 kB of memory in use. ENERGY: 5200 2625.9729 1003.8873 140.5360 1.8940 -247270.6219 5605.2229 1053.3884 0.0000 6996.9962 -229842.7242 299.7147 -229736.2831 -229749.7031 299.3454 3549.8984 961.6543 86783.4609 -162.9701 -163.1787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200 WRITING COORDINATES TO DCD FILE AT STEP 5200 WRITING COORDINATES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART VELOCITIES TIMING: 5300 CPU: 42.54, 0.008/step Wall: 1173.22, 0.212908/step, 5.60067 hours remaining, 9444 kB of memory in use. ENERGY: 5300 2586.7887 1001.0489 149.0099 4.1877 -247139.6170 5418.0291 1062.8798 0.0000 7001.4695 -229916.2034 299.9063 -229811.3291 -229819.5122 298.8544 4144.4882 819.3763 86760.6230 -60.4510 -82.5949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300 WRITING COORDINATES TO DCD FILE AT STEP 5300 WRITING COORDINATES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART VELOCITIES TIMING: 5400 CPU: 43.19, 0.0065/step Wall: 1195.99, 0.227749/step, 5.98474 hours remaining, 9444 kB of memory in use. ENERGY: 5400 2674.3868 1010.4477 147.2100 7.5895 -247088.1891 5338.9845 1012.8019 0.0000 6928.6500 -229968.1187 296.7871 -229866.2032 -229861.0754 296.5256 904.0967 -1066.2275 86884.2312 -1.4039 2.4124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400 WRITING COORDINATES TO DCD FILE AT STEP 5400 WRITING COORDINATES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART VELOCITIES TIMING: 5500 CPU: 43.96, 0.0077/step Wall: 1217.95, 0.219599/step, 5.76448 hours remaining, 9444 kB of memory in use. ENERGY: 5500 2656.2339 1022.2958 146.5670 4.0932 -247252.4372 5457.1857 1033.6884 0.0000 6961.2023 -229971.1710 298.1815 -229868.4350 -229866.4620 298.8266 1317.0424 -337.1197 86626.3966 4.4706 19.0328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES TIMING: 5600 CPU: 44.62, 0.0066/step Wall: 1239.77, 0.218208/step, 5.7219 hours remaining, 9444 kB of memory in use. ENERGY: 5600 2677.6980 1015.0716 142.0460 2.9830 -247162.8025 5432.8766 1047.1013 0.0000 6841.1103 -230003.9157 293.0374 -229900.5163 -229901.4820 297.7172 2583.2792 306.8746 86496.7142 -14.1718 -13.0756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600 WRITING COORDINATES TO DCD FILE AT STEP 5600 WRITING COORDINATES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART VELOCITIES TIMING: 5700 CPU: 45.36, 0.0074/step Wall: 1262.44, 0.226658/step, 5.93719 hours remaining, 9444 kB of memory in use. ENERGY: 5700 2650.0992 975.4472 142.1115 4.3792 -247124.7813 5288.9046 1064.1516 0.0000 6955.0150 -230044.6730 297.9165 -229941.5926 -229942.7427 296.4960 3017.6700 130.7509 86453.2664 101.8911 86.4215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700 WRITING COORDINATES TO DCD FILE AT STEP 5700 WRITING COORDINATES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART VELOCITIES TIMING: 5800 CPU: 46.03, 0.0067/step Wall: 1284.48, 0.220436/step, 5.76808 hours remaining, 9444 kB of memory in use. ENERGY: 5800 2635.8727 969.6514 140.8090 5.3935 -247156.1769 5424.4372 1010.0659 0.0000 6942.6494 -230027.2978 297.3868 -229924.7575 -229924.0216 296.2620 1955.6465 -87.9336 86387.9543 -52.5111 -41.2415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800 WRITING COORDINATES TO DCD FILE AT STEP 5800 WRITING COORDINATES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART VELOCITIES TIMING: 5900 CPU: 46.77, 0.0074/step Wall: 1306.59, 0.221065/step, 5.7784 hours remaining, 9444 kB of memory in use. ENERGY: 5900 2551.8305 989.9060 147.1858 4.8686 -246971.1601 5304.6042 1040.8340 0.0000 6873.4748 -230058.4563 294.4237 -229955.4155 -229958.5482 295.7895 2473.7455 -655.4947 86723.3984 62.3352 52.9174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900 WRITING COORDINATES TO DCD FILE AT STEP 5900 WRITING COORDINATES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART VELOCITIES TIMING: 6000 CPU: 47.45, 0.0068/step Wall: 1328.87, 0.222846/step, 5.81877 hours remaining, 9444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 2694.8814 979.7784 144.9892 3.7589 -247336.1864 5522.8415 1070.2040 0.0000 6870.0419 -230049.6911 294.2767 -229946.8978 -229951.9794 293.2914 2816.7771 803.2462 86549.6162 -45.3813 -50.6022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES TIMING: 6100 CPU: 48.13, 0.0068/step Wall: 1351.13, 0.222552/step, 5.80489 hours remaining, 9444 kB of memory in use. ENERGY: 6100 2715.6121 914.2273 147.9731 4.2149 -247183.7720 5438.4351 1015.3392 0.0000 6910.7085 -230037.2618 296.0186 -229938.1912 -229928.9331 294.5829 1309.2668 -198.6642 86789.4170 31.2712 51.3194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100 WRITING COORDINATES TO DCD FILE AT STEP 6100 WRITING COORDINATES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART VELOCITIES TIMING: 6200 CPU: 48.79, 0.0066/step Wall: 1373.09, 0.219598/step, 5.72174 hours remaining, 9444 kB of memory in use. ENERGY: 6200 2684.1822 973.1228 143.4642 2.6862 -247203.8470 5483.5768 1048.4238 0.0000 6883.8607 -229984.5304 294.8686 -229881.5995 -229886.3317 295.6647 2862.0598 221.5965 86748.5982 37.5501 42.1911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200 WRITING COORDINATES TO DCD FILE AT STEP 6200 WRITING COORDINATES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART VELOCITIES TIMING: 6300 CPU: 50.82, 0.0203/step Wall: 1394.85, 0.217615/step, 5.66404 hours remaining, 9444 kB of memory in use. ENERGY: 6300 2617.2378 952.2410 153.8242 6.4825 -247328.8602 5604.6010 1040.8389 0.0000 6917.9654 -230035.6694 296.3295 -229930.5371 -229942.1850 294.0809 4191.2888 1092.2908 86354.7268 -190.1619 -206.9386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300 WRITING COORDINATES TO DCD FILE AT STEP 6300 WRITING COORDINATES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART VELOCITIES TIMING: 6400 CPU: 51.52, 0.007/step Wall: 1415.75, 0.209017/step, 5.43444 hours remaining, 9444 kB of memory in use. ENERGY: 6400 2621.6901 985.8904 150.8820 4.7592 -247083.3256 5367.7688 1043.6554 0.0000 6901.4252 -230007.2546 295.6210 -229903.2067 -229908.9044 297.5156 2972.0765 392.2711 86306.4418 -40.7333 -42.1790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400 WRITING COORDINATES TO DCD FILE AT STEP 6400 WRITING COORDINATES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART VELOCITIES TIMING: 6500 CPU: 52.12, 0.006/step Wall: 1438.74, 0.229844/step, 5.96957 hours remaining, 9444 kB of memory in use. ENERGY: 6500 2695.3944 971.0000 150.4946 3.6480 -247127.2580 5279.2907 1059.1054 0.0000 6929.8732 -230038.4518 296.8395 -229934.9545 -229936.7792 295.8241 1550.8491 -269.9541 86193.4283 -64.3551 -52.5140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES TIMING: 6600 CPU: 52.7, 0.0058/step Wall: 1460.78, 0.2204/step, 5.71816 hours remaining, 9444 kB of memory in use. ENERGY: 6600 2578.8091 999.5803 149.8218 5.4537 -247114.1318 5345.3582 1009.6044 0.0000 7044.7622 -229980.7421 301.7608 -229878.4555 -229877.4344 298.2847 2566.5649 -274.7834 85803.2591 114.9446 113.8985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600 WRITING COORDINATES TO DCD FILE AT STEP 6600 WRITING COORDINATES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART VELOCITIES TIMING: 6700 CPU: 53.36, 0.0066/step Wall: 1483.28, 0.224985/step, 5.83085 hours remaining, 9444 kB of memory in use. ENERGY: 6700 2680.8624 1028.4609 142.1462 2.5214 -247402.4851 5505.7998 1054.4462 0.0000 7013.8251 -229974.4231 300.4356 -229873.3138 -229865.4448 298.7671 2825.6199 673.9055 85497.3642 8.6242 1.9800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700 WRITING COORDINATES TO DCD FILE AT STEP 6700 WRITING COORDINATES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART VELOCITIES TIMING: 6800 CPU: 53.96, 0.006/step Wall: 1506.11, 0.228382/step, 5.91255 hours remaining, 9444 kB of memory in use. ENERGY: 6800 2715.1305 1002.0211 150.0706 6.0707 -247115.9343 5341.5526 1026.0641 0.0000 6880.7809 -229994.2438 294.7367 -229892.4635 -229886.2165 299.3429 1685.0619 153.1362 85551.8644 56.4288 71.4750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800 WRITING COORDINATES TO DCD FILE AT STEP 6800 WRITING COORDINATES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART VELOCITIES TIMING: 6900 CPU: 54.53, 0.0057/step Wall: 1527.21, 0.210916/step, 5.45453 hours remaining, 9444 kB of memory in use. ENERGY: 6900 2580.6925 1008.2200 149.2265 2.9161 -247128.7410 5379.9159 1047.0624 0.0000 6961.4420 -229999.2655 298.1918 -229896.2936 -229896.0416 296.6686 2929.4532 82.8725 85604.1439 -64.2858 -66.8380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900 WRITING COORDINATES TO DCD FILE AT STEP 6900 WRITING COORDINATES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART VELOCITIES TIMING: 7000 CPU: 55.1, 0.0057/step Wall: 1548.98, 0.21777/step, 5.62572 hours remaining, 9444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000 2597.6449 978.1325 143.5188 2.6421 -246814.7405 5203.8036 1027.5262 0.0000 6894.7329 -229966.7396 295.3343 -229862.3613 -229868.3251 296.8018 2361.1676 -767.8228 85719.5816 -78.3188 -92.6099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 7100 WRITING COORDINATES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART COORDINATES TIMING: 7100 CPU: 55.68, 0.0058/step Wall: 1571.26, 0.222746/step, 5.74808 hours remaining, 9444 kB of memory in use. ENERGY: 7100 2687.1751 997.3143 146.8672 2.9027 -247069.1402 5276.8785 1030.4803 0.0000 6956.5573 -229970.9649 297.9825 -229866.7411 -229869.2342 298.7586 1142.1245 -1048.5852 85690.5681 2.4525 1.2750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100 WRITING VELOCITIES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART VELOCITIES TIMING: 7200 CPU: 56.32, 0.0064/step Wall: 1593.5, 0.222427/step, 5.73367 hours remaining, 9444 kB of memory in use. ENERGY: 7200 2686.5567 951.0328 143.9139 3.8218 -247170.9406 5424.4075 1045.8092 0.0000 6993.0791 -229922.3196 299.5469 -229820.3595 -229815.1883 297.8154 2614.2314 569.5375 85353.7801 -50.8729 -33.8393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200 WRITING COORDINATES TO DCD FILE AT STEP 7200 WRITING COORDINATES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART VELOCITIES TIMING: 7300 CPU: 56.92, 0.006/step Wall: 1616.12, 0.226234/step, 5.82553 hours remaining, 9444 kB of memory in use. ENERGY: 7300 2612.7493 934.7670 145.8630 4.2858 -247252.3964 5560.6572 1072.9525 0.0000 6990.2280 -229930.8936 299.4248 -229828.9860 -229824.5616 299.6836 3540.8516 900.0300 85366.7454 -116.2418 -124.7633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300 WRITING COORDINATES TO DCD FILE AT STEP 7300 WRITING COORDINATES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART VELOCITIES TIMING: 7400 CPU: 57.57, 0.0065/step Wall: 1637.66, 0.215405/step, 5.54071 hours remaining, 9444 kB of memory in use. ENERGY: 7400 2708.4120 973.4828 146.1779 3.5926 -247089.5615 5255.4159 1033.5961 0.0000 6969.9085 -229998.9756 298.5544 -229896.2092 -229895.0508 298.8318 1927.6028 -318.3284 85329.1575 -62.9613 -62.9211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400 WRITING COORDINATES TO DCD FILE AT STEP 7400 WRITING COORDINATES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART VELOCITIES TIMING: 7500 CPU: 58.14, 0.0057/step Wall: 1659.43, 0.217621/step, 5.59165 hours remaining, 9444 kB of memory in use. ENERGY: 7500 2645.3173 978.2848 143.5582 2.9906 -247080.8153 5246.4680 1032.4651 0.0000 6947.4249 -230084.3064 297.5914 -229980.8807 -229984.7254 298.5262 1431.3729 -1205.7390 85310.3191 2.5555 18.6776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES TIMING: 7600 CPU: 58.76, 0.0062/step Wall: 1681.2, 0.217714/step, 5.58799 hours remaining, 9444 kB of memory in use. ENERGY: 7600 2612.8602 1009.1155 148.7152 5.0260 -247164.9344 5322.0681 1014.6918 0.0000 6912.0017 -230140.4560 296.0740 -230036.2286 -230042.0593 295.9143 2404.8426 -587.4142 85185.5276 95.0206 75.7610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600 WRITING COORDINATES TO DCD FILE AT STEP 7600 WRITING COORDINATES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART VELOCITIES TIMING: 7700 CPU: 59.46, 0.007/step Wall: 1704.15, 0.229555/step, 5.88553 hours remaining, 9444 kB of memory in use. ENERGY: 7700 2652.9069 992.7386 151.7624 5.1992 -247110.3469 5227.5049 1018.0011 0.0000 6903.1105 -230159.1233 295.6932 -230061.5056 -230042.2525 295.4168 1277.3649 -384.3329 84992.0286 61.6545 72.3195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700 WRITING COORDINATES TO DCD FILE AT STEP 7700 WRITING COORDINATES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART VELOCITIES TIMING: 7800 CPU: 60.18, 0.0072/step Wall: 1726.34, 0.221851/step, 5.68186 hours remaining, 9444 kB of memory in use. ENERGY: 7800 2651.0215 1017.7567 143.6435 5.5070 -247357.6496 5407.0083 1039.4141 0.0000 6912.1760 -230181.1225 296.0815 -230078.0442 -230079.9778 296.1009 2596.2618 -189.7243 84887.1493 4.0018 14.3441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800 WRITING COORDINATES TO DCD FILE AT STEP 7800 WRITING COORDINATES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART VELOCITIES TIMING: 7900 CPU: 60.73, 0.0055/step Wall: 1748.14, 0.218012/step, 5.57748 hours remaining, 9444 kB of memory in use. ENERGY: 7900 2599.3716 1000.9191 141.6738 4.9873 -247193.2953 5418.7796 1043.6476 0.0000 6869.4951 -230114.4211 294.2533 -230007.5314 -230024.1262 297.2555 4231.0867 627.7207 84691.4809 -37.6629 -60.7206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900 WRITING COORDINATES TO DCD FILE AT STEP 7900 WRITING COORDINATES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART VELOCITIES TIMING: 8000 CPU: 61.3, 0.0057/step Wall: 1769.89, 0.217548/step, 5.55957 hours remaining, 9444 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 2634.9534 986.4158 138.6030 2.2978 -247281.5055 5325.5426 1039.2945 0.0000 6928.0384 -230226.3600 296.7609 -230124.0955 -230122.9325 296.6506 1671.9005 -348.4646 84690.2773 -60.3144 -62.3468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES