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 eq3.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE eq2.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 33.2041 19.1723 0 Info: PERIODIC CELL BASIS 2 0 38.3447 0 Info: PERIODIC CELL BASIS 3 0 0 66.5175 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 eq2.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 eq3.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME eq3.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME eq3 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME eq3.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 -0.00011064 -8.70117e-05 6.35443e-07 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 1163413478 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 eq2.restart.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 0.0422647 -0.0251362 -0.000175217 Info: LARGEST PATCH (0) HAS 2839 ATOMS Info: CREATING 966 COMPUTE OBJECTS Info: Entering startup phase 4 with 7392 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 7392 kB of memory in use. Info: Entering startup phase 6 with 7392 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7392 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 7392 kB of memory in use. Info: Finished startup with 7392 kB of memory 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 2634.9581 986.4158 138.6030 2.2978 -247281.6226 5325.6552 1039.2945 0.0000 6927.8150 -230226.5831 296.7514 -230125.8407 -230125.8407 296.7514 1669.7598 -351.1653 84690.1644 1669.7598 -351.1653 OPENING EXTENDED SYSTEM TRAJECTORY FILE Info: Initial time: 48 CPUs 0.126002 s/step 1.45836 days/ns 7476 kB memory TIMING: 100 CPU: 0.24, 0.0021/step Wall: 13.744, 0.130874/step, 3.63176 hours remaining, 7476 kB of memory in use. ENERGY: 100 2752.5763 983.0942 143.5050 3.4028 -247148.4518 5213.5681 984.6860 0.0000 6795.1920 -230272.4274 291.0705 -230169.7745 -230171.8123 295.1043 480.5509 -1005.8552 84829.5299 37.4845 60.2049 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 1.03917 MAX 9.76338 MSGS: TOTAL 51 MAXC 3 MAXP 17 None Info: Adjusted background load on 42 nodes. Info: 945 of 945 computes have background load > 0.662676 Info: 945 of 945 computes have background load > 0.795211 Info: 945 of 945 computes have background load > 0.927747 Info: 945 of 945 computes have background load > 1.06028 Info: 945 of 945 computes have background load > 1.19282 Info: 945 of 945 computes have background load > 1.32535 Info: 810 of 945 computes have background load > 1.45789 Info: 810 of 945 computes have background load > 1.59042 Info: 810 of 945 computes have background load > 1.72296 Info: 810 of 945 computes have background load > 1.85549 Info: 810 of 945 computes have background load > 1.98803 Info: 810 of 945 computes have background load > 2.12056 Info: 810 of 945 computes have background load > 2.2531 Info: 810 of 945 computes have background load > 2.38563 Info: 810 of 945 computes have background load > 2.51817 Info: 810 of 945 computes have background load > 2.6507 Info: 810 of 945 computes have background load > 2.78324 Info: 810 of 945 computes have background load > 2.91577 Info: 810 of 945 computes have background load > 3.04831 Info: 810 of 945 computes have background load > 3.18085 Info: 810 of 945 computes have background load > 3.31338 Info: 810 of 945 computes have background load > 3.44592 Info: 810 of 945 computes have background load > 3.57845 Info: 810 of 945 computes have background load > 3.71099 Info: 810 of 945 computes have background load > 3.84352 Info: 810 of 945 computes have background load > 3.97606 Info: 810 of 945 computes have background load > 4.10859 Info: 810 of 945 computes have background load > 4.24113 Info: 810 of 945 computes have background load > 4.37366 Info: 810 of 945 computes have background load > 4.5062 Info: 810 of 945 computes have background load > 4.63873 Info: 810 of 945 computes have background load > 4.77127 Info: 810 of 945 computes have background load > 4.9038 Info: 810 of 945 computes have background load > 5.03634 Info: 810 of 945 computes have background load > 5.16887 Info: 810 of 945 computes have background load > 5.30141 Info: 810 of 945 computes have background load > 5.43394 Info: 810 of 945 computes have background load > 5.56648 Info: 810 of 945 computes have background load > 5.69901 Info: 810 of 945 computes have background load > 5.83155 Info: 810 of 945 computes have background load > 5.96408 Info: 810 of 945 computes have background load > 6.09662 Info: 810 of 945 computes have background load > 6.22916 Info: 810 of 945 computes have background load > 6.36169 Info: 810 of 945 computes have background load > 6.49423 Info: 495 of 945 computes have background load > 6.62676 Info: 495 of 945 computes have background load > 6.7593 Info: 495 of 945 computes have background load > 6.89183 LDB: LOAD: AVG 1.32535 MAX 6.92916 MSGS: TOTAL 57 MAXC 3 MAXP 20 Alg7 Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.32535 MAX 6.92916 MSGS: TOTAL 57 MAXC 3 MAXP 20 Alg7 Info: Initial time: 48 CPUs 0.12959 s/step 1.49988 days/ns 8812 kB memory TIMING: 200 CPU: 0.57, 0.0033/step Wall: 27.3358, 0.135919/step, 3.76796 hours remaining, 8812 kB of memory in use. ENERGY: 200 2597.8869 977.3355 139.3680 3.5256 -247319.0371 5373.8290 995.3537 0.0000 6935.0692 -230296.6691 297.0621 -230193.9922 -230193.7009 293.9653 2600.0518 -174.9615 84576.1851 -153.2289 -155.9042 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 1.30233 MAX 10.3978 MSGS: TOTAL 57 MAXC 3 MAXP 20 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.30233 MAX 10.3978 MSGS: TOTAL 57 MAXC 3 MAXP 20 Refine Info: Initial time: 48 CPUs 0.236705 s/step 2.73964 days/ns 8880 kB memory TIMING: 300 CPU: 1.61, 0.0104/step Wall: 51.529, 0.241932/step, 6.70017 hours remaining, 8880 kB of memory in use. ENERGY: 300 2601.7070 979.1110 148.0615 2.6071 -247399.1865 5433.2568 1066.1355 0.0000 6927.5000 -230240.8076 296.7379 -230136.4272 -230143.3158 296.5246 3597.8675 565.2273 84446.9353 71.8938 62.5824 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 1.2419 MAX 8.76288 MSGS: TOTAL 57 MAXC 3 MAXP 20 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.2419 MAX 8.76288 MSGS: TOTAL 57 MAXC 3 MAXP 20 Refine Info: Benchmark time: 48 CPUs 0.229263 s/step 2.6535 days/ns 9060 kB memory TIMING: 400 CPU: 2.63, 0.0102/step Wall: 74.9616, 0.234326/step, 6.48302 hours remaining, 9060 kB of memory in use. ENERGY: 400 2608.0191 952.0564 144.1067 3.9653 -247342.6247 5450.7644 1051.6497 0.0000 6848.6055 -230283.4575 293.3585 -230178.8930 -230185.8971 296.2618 3392.0531 589.3504 84270.5514 -27.4252 -23.4101 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 0.222635 s/step 2.5768 days/ns 9060 kB memory TIMING: 500 CPU: 3.55, 0.0092/step Wall: 97.2257, 0.222641/step, 6.15355 hours remaining, 9060 kB of memory in use. ENERGY: 500 2634.0922 944.7566 137.9690 2.8931 -247482.9520 5428.5042 1036.0190 0.0000 6903.9053 -230394.8125 295.7272 -230292.8299 -230290.7216 294.6653 2759.6170 -152.2675 84158.4505 126.1131 117.6952 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 0.236505 s/step 2.73733 days/ns 9060 kB memory TIMING: 600 CPU: 4.48, 0.0093/step Wall: 120.877, 0.236511/step, 6.53032 hours remaining, 9060 kB of memory in use. ENERGY: 600 2665.4972 940.8915 148.1781 2.9914 -247224.5676 5291.8246 1023.8906 0.0000 6810.7865 -230340.5077 291.7385 -230239.1954 -230235.8840 293.9814 1673.8177 -275.0267 84297.0651 -2.7773 -0.2066 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: 6.85, 0.0237/step Wall: 143.39, 0.225137/step, 6.21003 hours remaining, 9088 kB of memory in use. ENERGY: 700 2660.4147 975.7971 148.6871 5.1363 -247274.2564 5256.8586 1001.6152 0.0000 6902.0018 -230323.7456 295.6457 -230224.8957 -230213.1001 294.2672 990.6174 -505.8679 84250.9709 -95.5013 -83.5697 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: 7.74, 0.0089/step Wall: 166.61, 0.232197/step, 6.39831 hours remaining, 9088 kB of memory in use. ENERGY: 800 2602.2612 995.5278 146.4677 5.0372 -247166.3565 5180.6928 1016.6168 0.0000 6895.9002 -230323.8528 295.3843 -230223.8548 -230218.5729 295.5276 1532.5694 -989.6581 84266.6908 212.0333 219.5179 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: 8.67, 0.0093/step Wall: 190.524, 0.23914/step, 6.58299 hours remaining, 9088 kB of memory in use. ENERGY: 900 2632.4288 1005.1042 145.4349 4.0445 -247407.3565 5434.6784 1013.9572 0.0000 6795.7656 -230375.9428 291.0951 -230271.6203 -230283.2046 293.3557 3341.5600 506.0529 84156.8612 -11.9259 -24.4397 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: 9.54, 0.0087/step Wall: 214.051, 0.235272/step, 6.46999 hours remaining, 9088 kB of memory 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 2638.8243 965.7417 146.0587 4.5130 -247411.1635 5533.4639 1049.2370 0.0000 6771.9774 -230301.3476 290.0761 -230199.0439 -230200.4270 293.3534 3482.3465 1030.3247 84150.3782 -130.2054 -137.4170 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: 10.48, 0.0094/step Wall: 237.606, 0.235546/step, 6.47098 hours remaining, 9088 kB of memory in use. ENERGY: 1100 2688.1227 957.6283 145.0816 3.0153 -247510.3805 5491.7224 1062.3473 0.0000 6873.8380 -230288.6249 294.4393 -230184.6067 -230192.6911 296.4998 2599.2527 626.8947 84083.6148 -53.2389 -49.6057 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: 11.35, 0.0087/step Wall: 261.767, 0.241609/step, 6.63081 hours remaining, 9088 kB of memory in use. ENERGY: 1200 2631.8218 975.4882 143.3885 3.6390 -247551.4022 5540.8647 1059.6122 0.0000 6846.9623 -230349.6254 293.2881 -230248.1356 -230246.7950 294.0303 3385.8568 937.3272 84202.6185 -49.3036 -42.4332 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: 12.2, 0.0085/step Wall: 284.22, 0.224529/step, 6.15584 hours remaining, 9088 kB of memory in use. ENERGY: 1300 2614.5828 957.7304 143.6247 4.7989 -247290.9938 5433.3639 1017.6820 0.0000 6822.5495 -230296.6615 292.2423 -230194.7616 -230196.3873 294.3431 3169.3077 269.5203 84500.9081 -136.3125 -147.7026 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: 13, 0.008/step Wall: 308.009, 0.237891/step, 6.51557 hours remaining, 9088 kB of memory in use. ENERGY: 1400 2615.2748 993.8000 147.4501 5.8460 -247195.5531 5258.4002 1029.4333 0.0000 6895.8504 -230249.4983 295.3822 -230149.4010 -230143.3177 295.3215 1750.8574 -235.0970 84639.4005 49.0550 54.8142 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: 13.95, 0.0095/step Wall: 331.857, 0.238485/step, 6.52523 hours remaining, 9088 kB of memory in use. ENERGY: 1500 2615.4455 1003.5212 142.8814 6.2187 -247394.8947 5552.7391 1005.8035 0.0000 6888.1227 -230180.1626 295.0512 -230077.9097 -230080.2011 296.4732 2932.2125 393.5864 84406.3015 47.6581 52.3161 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: 14.81, 0.0086/step Wall: 354.688, 0.228309/step, 6.24046 hours remaining, 9088 kB of memory in use. ENERGY: 1600 2597.0631 979.3623 143.9533 5.4227 -247450.7841 5556.2717 1098.1271 0.0000 7000.0545 -230070.5294 299.8457 -229966.6790 -229974.7339 298.6679 3849.0782 867.3627 84319.8400 2.2100 -3.6200 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: 15.72, 0.0091/step Wall: 377.372, 0.226833/step, 6.19381 hours remaining, 9088 kB of memory in use. ENERGY: 1700 2629.5422 992.3591 152.6851 5.3043 -247287.9152 5419.0880 1056.9767 0.0000 6922.4899 -230109.4699 296.5233 -230005.8427 -230013.4500 299.7313 2584.1342 -129.1912 84438.6580 -15.4929 -22.2875 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: 16.57, 0.0085/step Wall: 400.271, 0.228993/step, 6.24641 hours remaining, 9088 kB of memory in use. ENERGY: 1800 2676.6668 936.8185 151.7002 3.9103 -247042.3787 5241.6745 992.9285 0.0000 6921.1497 -230117.5303 296.4659 -230016.6365 -230013.3427 297.4873 550.5841 -1342.8489 84493.3765 88.4458 100.8610 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: 17.48, 0.0091/step Wall: 423.224, 0.229528/step, 6.25463 hours remaining, 9088 kB of memory in use. ENERGY: 1900 2669.0052 982.9294 152.8617 4.8535 -247055.4993 5135.4163 1060.9769 0.0000 6896.5836 -230152.8726 295.4136 -230050.0367 -230056.4627 295.4414 1492.2116 -930.1313 84381.8071 70.8657 63.1304 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: 18.36, 0.0088/step Wall: 447.277, 0.240529/step, 6.54775 hours remaining, 9088 kB of memory 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 2698.5378 983.5595 139.3593 3.8875 -247401.7744 5314.0288 1069.1746 0.0000 6985.6578 -230207.5690 299.2291 -230106.7038 -230104.3810 298.3722 1300.1958 33.7581 84160.7622 83.1294 95.2770 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: 19.39, 0.0103/step Wall: 470.446, 0.231697/step, 6.30087 hours remaining, 9088 kB of memory in use. ENERGY: 2100 2596.0106 990.7308 153.2751 3.9844 -247379.7233 5486.7382 1054.3260 0.0000 6911.9520 -230182.7062 296.0719 -230081.4029 -230081.1303 296.3176 3179.7046 724.0907 83987.9354 -76.7997 -71.0950 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: 20.18, 0.0079/step Wall: 493.639, 0.231924/step, 6.30061 hours remaining, 9088 kB of memory in use. ENERGY: 2200 2557.6710 989.1135 145.6196 2.9920 -247312.3789 5369.6472 1025.4670 0.0000 6918.0660 -230303.8026 296.3338 -230199.5644 -230208.8021 296.0601 4242.6498 511.9984 83678.8112 43.1555 25.4834 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: 21.12, 0.0094/step Wall: 516.886, 0.232469/step, 6.30896 hours remaining, 9088 kB of memory in use. ENERGY: 2300 2644.3795 964.0066 145.8891 5.4643 -247360.4793 5421.4712 1037.7111 0.0000 6847.0056 -230294.5520 293.2899 -230193.4208 -230189.4800 295.5498 3241.5579 1064.3798 83459.9742 -122.1248 -128.4597 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: 21.94, 0.0082/step Wall: 540.582, 0.236967/step, 6.42444 hours remaining, 9088 kB of memory in use. ENERGY: 2400 2647.6735 1008.7667 141.3251 6.3618 -247364.9499 5405.2717 1033.7214 0.0000 6841.7620 -230280.0677 293.0653 -230179.8338 -230173.2283 295.4648 2009.1549 93.7168 83450.2612 -90.8716 -71.3444 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: 22.82, 0.0088/step Wall: 563.411, 0.228289/step, 6.18282 hours remaining, 9120 kB of memory in use. ENERGY: 2500 2597.1244 952.8493 145.1082 6.4554 -247123.6967 5242.7710 1022.5077 0.0000 6883.6752 -230273.2053 294.8607 -230168.4174 -230180.5622 294.6691 2185.5751 -1114.3310 83713.8668 -7.2589 -12.6240 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: 25.17, 0.0235/step Wall: 586.84, 0.234289/step, 6.33881 hours remaining, 9300 kB of memory in use. ENERGY: 2600 2604.3671 973.6710 139.6085 4.5968 -247178.3921 5239.7003 995.2260 0.0000 6907.8671 -230313.3553 295.8969 -230209.7564 -230216.2459 294.4924 1028.2431 -1715.3068 83677.2264 119.6436 106.8207 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: 25.95, 0.0078/step Wall: 610.357, 0.235164/step, 6.35596 hours remaining, 9300 kB of memory in use. ENERGY: 2700 2683.9054 976.2938 151.2830 5.6018 -247389.1326 5287.3625 1010.1640 0.0000 6902.9427 -230371.5793 295.6860 -230273.0053 -230259.7656 294.5124 1768.0828 114.2550 83241.5414 -5.1205 2.3562 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: 26.8, 0.0085/step Wall: 633.32, 0.229637/step, 6.2002 hours remaining, 9300 kB of memory in use. ENERGY: 2800 2648.4296 1008.4899 147.8569 4.6795 -247412.6464 5334.2854 1076.3937 0.0000 6911.1307 -230281.3808 296.0367 -230181.4471 -230174.0846 293.8526 2321.4330 293.9285 83274.0301 64.5240 79.5767 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: 27.6, 0.008/step Wall: 657.27, 0.239502/step, 6.45991 hours remaining, 9304 kB of memory in use. ENERGY: 2900 2590.9472 980.2933 150.4109 4.7681 -247561.8253 5528.3156 1076.9749 0.0000 6959.4190 -230270.6963 298.1051 -230168.0751 -230172.2144 297.2199 4338.4340 968.1716 83128.5350 -131.6897 -140.5179 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: 28.46, 0.0086/step Wall: 680.755, 0.234847/step, 6.32781 hours remaining, 9304 kB of memory 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 2635.9682 992.4380 150.0478 4.1838 -247338.5742 5384.4955 1016.9315 0.0000 6910.2182 -230244.2913 295.9976 -230141.2280 -230147.2700 295.6935 2858.3501 -464.0308 83260.7792 8.3402 -11.1649 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: 29.3, 0.0084/step Wall: 703.467, 0.227116/step, 6.1132 hours remaining, 9304 kB of memory in use. ENERGY: 3100 2682.2950 974.0161 143.2868 5.7934 -247192.5436 5189.9509 1050.0874 0.0000 6917.9516 -230229.1623 296.3289 -230129.8824 -230119.5996 297.8085 673.2870 -667.2702 83234.4165 -29.6885 -20.6626 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: 30.08, 0.0078/step Wall: 727.183, 0.237166/step, 6.37712 hours remaining, 9304 kB of memory in use. ENERGY: 3200 2649.7331 966.9169 143.4263 5.5500 -247200.1013 5196.5855 1047.8479 0.0000 6939.7982 -230250.2433 297.2647 -230150.2272 -230143.4021 296.7058 1753.1962 -161.6635 83127.8380 54.9013 87.6069 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: 30.85, 0.0077/step Wall: 750.69, 0.23507/step, 6.31425 hours remaining, 9304 kB of memory in use. ENERGY: 3300 2600.6840 970.6567 145.3340 6.4987 -247218.0066 5390.4975 1029.6945 0.0000 6782.5078 -230292.1333 290.5272 -230185.7687 -230203.3014 293.8342 3883.0220 412.3142 83241.5498 -5.9791 -34.1515 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: 31.72, 0.0087/step Wall: 774.137, 0.234464/step, 6.29145 hours remaining, 9304 kB of memory in use. ENERGY: 3400 2620.3643 964.6761 139.3074 4.6166 -247444.0370 5477.0192 1038.5255 0.0000 6908.5746 -230290.9535 295.9272 -230189.0976 -230188.3205 293.7963 2373.8566 -33.8307 83308.0185 -212.8891 -223.5629 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: 32.54, 0.0082/step Wall: 797.653, 0.23516/step, 6.30359 hours remaining, 9304 kB of memory in use. ENERGY: 3500 2689.8375 995.7269 145.6501 6.4249 -247556.0770 5470.5269 1047.2565 0.0000 6857.0181 -230343.6359 293.7188 -230239.7134 -230243.3629 295.2819 2318.8503 77.5142 83180.7966 -25.0293 -12.6742 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: 33.38, 0.0084/step Wall: 821.41, 0.237573/step, 6.36168 hours remaining, 9304 kB of memory in use. ENERGY: 3600 2652.9077 950.9931 141.4169 5.6665 -247310.2777 5295.5284 1038.4633 0.0000 6924.1633 -230301.1386 296.5950 -230199.7953 -230195.0133 295.5169 2338.4669 -95.0117 83147.9705 64.7542 66.3803 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: 34.34, 0.0096/step Wall: 844.517, 0.231066/step, 6.18101 hours remaining, 9304 kB of memory in use. ENERGY: 3700 2652.3439 980.3416 141.0165 3.5356 -247577.9964 5406.8394 1060.3139 0.0000 6939.0325 -230394.5729 297.2319 -230290.2914 -230296.8956 296.1862 2463.9562 -290.3624 83198.5375 6.4602 3.7462 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: 35.15, 0.0081/step Wall: 867.676, 0.23159/step, 6.18861 hours remaining, 9304 kB of memory in use. ENERGY: 3800 2634.3660 954.2357 154.1154 4.5624 -247209.4442 5184.2632 987.3357 0.0000 6945.8044 -230344.7613 297.5219 -230242.5697 -230241.2224 296.1989 524.3901 -1623.8940 83462.1937 93.6972 95.5861 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: 35.92, 0.0077/step Wall: 891.453, 0.237778/step, 6.34735 hours remaining, 9304 kB of memory in use. ENERGY: 3900 2658.0780 912.5777 146.8684 6.5235 -247349.9376 5375.3890 1014.6847 0.0000 6937.2273 -230298.5890 297.1545 -230197.3185 -230191.8044 297.5555 1639.7460 -510.8771 83307.9973 102.3977 115.7908 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: 36.69, 0.0077/step Wall: 914.641, 0.231877/step, 6.18338 hours remaining, 9304 kB of memory 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 2593.4769 975.8784 147.8314 3.8512 -247377.7070 5375.0085 1058.3216 0.0000 6964.0801 -230259.2588 298.3048 -230157.4723 -230156.2235 298.6021 3341.3601 512.5804 83246.8278 -25.5726 -36.0955 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: 37.61, 0.0092/step Wall: 938.613, 0.239716/step, 6.38576 hours remaining, 9304 kB of memory in use. ENERGY: 4100 2681.7731 940.3774 143.7322 3.3054 -247638.7408 5586.0718 1021.0275 0.0000 7008.6291 -230253.8243 300.2130 -230151.6736 -230149.5801 297.6231 3400.1562 1235.4253 83213.7557 -19.6881 -19.8330 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: 38.45, 0.0084/step Wall: 962.388, 0.237755/step, 6.32693 hours remaining, 9304 kB of memory in use. ENERGY: 4200 2691.9608 1008.9292 152.2496 5.1274 -247715.0661 5525.1716 1059.1358 0.0000 7028.2423 -230244.2492 301.0532 -230141.0081 -230141.1674 300.2677 3658.2664 773.7996 82972.5844 -249.8598 -249.0168 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: 39.35, 0.009/step Wall: 985.842, 0.234535/step, 6.23472 hours remaining, 9304 kB of memory in use. ENERGY: 4300 2624.8729 997.8910 146.9064 3.3393 -247371.5448 5385.6797 1021.9552 0.0000 6860.7241 -230330.1761 293.8775 -230227.5219 -230224.9423 296.3669 2747.9748 322.6218 83132.1954 114.4752 102.3451 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 1.23162 MAX 9.92199 MSGS: TOTAL 57 MAXC 3 MAXP 20 None Warning: 3 processors are overloaded due to high background load. LDB: LOAD: AVG 1.23162 MAX 9.92199 MSGS: TOTAL 57 MAXC 3 MAXP 20 Refine TIMING: 4400 CPU: 40.17, 0.0082/step Wall: 1009.59, 0.237456/step, 6.30578 hours remaining, 9304 kB of memory in use. ENERGY: 4400 2646.2316 958.3132 145.9060 4.3146 -247271.1426 5236.2386 1020.5175 0.0000 6896.2339 -230363.3874 295.3986 -230263.6952 -230252.8094 294.7040 1666.4537 -499.3001 83389.1086 -68.5731 -61.5016 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 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES TIMING: 4500 CPU: 40.94, 0.0077/step Wall: 1032.25, 0.226659/step, 6.01276 hours remaining, 9304 kB of memory in use. ENERGY: 4500 2633.4096 954.5712 142.7008 4.2912 -247298.3190 5272.3179 1026.4643 0.0000 6854.0518 -230410.5122 293.5917 -230307.7531 -230310.0232 293.1666 2382.2659 -151.2406 83340.4205 19.2182 16.4795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES TIMING: 4600 CPU: 41.7, 0.0076/step Wall: 1056.18, 0.239299/step, 6.34142 hours remaining, 9304 kB of memory in use. ENERGY: 4600 2666.4640 947.7277 148.1189 3.9800 -247527.1249 5465.5947 1034.7190 0.0000 6861.3555 -230399.1651 293.9046 -230294.9632 -230301.1254 293.0661 3081.0001 711.9923 83069.8314 43.9008 42.1092 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: 42.45, 0.0075/step Wall: 1079.47, 0.232894/step, 6.16523 hours remaining, 9304 kB of memory in use. ENERGY: 4700 2669.8599 961.1920 143.7608 4.6406 -247402.2447 5347.4198 1038.1370 0.0000 6844.1167 -230393.1179 293.1662 -230289.2504 -230293.1781 294.2046 1967.6793 -119.9447 83064.5296 34.3952 45.7519 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: 43.29, 0.0084/step Wall: 1102.04, 0.22566/step, 5.96746 hours remaining, 9304 kB of memory in use. ENERGY: 4800 2602.6547 960.4880 145.8269 6.1390 -247416.7608 5495.0240 1001.1595 0.0000 6950.7492 -230254.7195 297.7338 -230151.3448 -230152.7942 296.6948 3429.1266 -32.4994 83122.6950 -128.0893 -135.6648 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 WRITING COORDINATES TO DCD FILE AT STEP 4900 WRITING COORDINATES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART COORDINATES TIMING: 4900 CPU: 44.11, 0.0082/step Wall: 1125.27, 0.232306/step, 6.13674 hours remaining, 9304 kB of memory in use. ENERGY: 4900 2688.0054 995.0288 146.6342 5.7533 -247213.5275 5131.6020 1021.1873 0.0000 6942.6569 -230282.6596 297.3871 -230180.1896 -230176.8869 297.6804 1252.4784 -1419.9738 83229.8218 5.6348 -10.5492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900 WRITING VELOCITIES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART VELOCITIES TIMING: 5000 CPU: 44.87, 0.0076/step Wall: 1148.64, 0.233697/step, 6.167 hours remaining, 9304 kB of memory 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 2678.6645 992.9656 147.8339 4.7733 -247539.2123 5330.8323 1059.4341 0.0000 6934.0298 -230390.6789 297.0176 -230289.3593 -230281.9899 295.7925 762.7988 -1074.9382 83028.1064 148.3259 172.6174 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 TIMING: 5100 CPU: 45.77, 0.009/step Wall: 1171.67, 0.230279/step, 6.07042 hours remaining, 9304 kB of memory in use. ENERGY: 5100 2671.9882 962.7212 137.1960 4.4217 -247455.9349 5452.7228 1023.6964 0.0000 6865.9900 -230337.1986 294.1031 -230234.2642 -230234.9477 295.4676 3232.6250 270.4219 82842.9902 -31.3478 -33.6004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100 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: 5200 CPU: 46.62, 0.0085/step Wall: 1195.29, 0.236243/step, 6.22106 hours remaining, 9304 kB of memory in use. ENERGY: 5200 2626.4524 1012.9896 136.6502 3.9785 -247577.0482 5457.7895 1049.0327 0.0000 6912.0298 -230378.1254 296.0752 -230277.7483 -230267.3560 295.3432 3415.2750 766.7277 82815.2886 78.1648 71.1835 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 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: 5300 CPU: 47.54, 0.0092/step Wall: 1219.3, 0.240089/step, 6.31567 hours remaining, 9304 kB of memory in use. ENERGY: 5300 2699.8589 952.0711 141.5768 4.2972 -247713.9549 5592.4834 1083.4481 0.0000 6909.6193 -230330.6001 295.9720 -230230.1380 -230220.5619 295.7804 3447.2230 1834.1894 82944.5700 -119.5424 -112.2557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300 TIMING: 5400 CPU: 48.31, 0.0077/step Wall: 1243.14, 0.238391/step, 6.26438 hours remaining, 9304 kB of memory in use. ENERGY: 5400 2657.3699 962.9917 139.0106 6.4674 -247466.2530 5386.8306 1068.0715 0.0000 6882.3017 -230363.2097 294.8018 -230262.8111 -230256.1263 294.3628 3322.6103 974.2017 82957.6367 75.0458 86.6177 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: 49.12, 0.0081/step Wall: 1266.22, 0.230768/step, 6.05766 hours remaining, 9304 kB of memory in use. ENERGY: 5500 2624.0075 954.3946 141.7019 3.4787 -247316.2689 5348.6770 1063.0618 0.0000 6814.8866 -230366.0607 291.9141 -230262.6627 -230266.3391 294.8990 2883.8444 -254.2022 83184.1754 57.5036 48.5271 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: 50, 0.0088/step Wall: 1289.84, 0.236234/step, 6.19458 hours remaining, 9304 kB of memory in use. ENERGY: 5600 2613.2230 969.0289 138.0496 3.0952 -247347.5325 5330.6710 1023.5273 0.0000 6918.2257 -230351.7118 296.3406 -230250.9360 -230244.9154 294.2213 2727.1879 -73.6507 83172.8052 -109.6859 -118.3550 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 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: 5700 CPU: 50.84, 0.0084/step Wall: 1313.03, 0.231941/step, 6.07557 hours remaining, 9304 kB of memory in use. ENERGY: 5700 2662.7133 980.6678 137.4757 3.2131 -247288.0444 5299.1777 1027.6060 0.0000 6863.8914 -230313.2995 294.0132 -230210.9300 -230210.8598 296.4378 2169.8586 -380.1477 83158.8155 -14.4773 -17.3619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700 TIMING: 5800 CPU: 51.71, 0.0087/step Wall: 1337.87, 0.248391/step, 6.49957 hours remaining, 9304 kB of memory in use. ENERGY: 5800 2658.0670 959.5218 141.5418 5.0616 -247422.6082 5293.3641 1056.5873 0.0000 6901.2146 -230407.2500 295.6119 -230306.6636 -230299.6748 295.1205 1997.8679 -122.2734 82955.7978 -144.3689 -132.1360 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: 52.56, 0.0085/step Wall: 1361.35, 0.234731/step, 6.13561 hours remaining, 9304 kB of memory in use. ENERGY: 5900 2685.1918 949.4060 138.4288 5.2451 -247590.6318 5378.2521 1055.3793 0.0000 6841.7523 -230536.9765 293.0649 -230433.7783 -230436.1845 293.7072 1578.7370 -906.2152 82949.7698 -23.1280 -23.6029 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: 53.46, 0.009/step Wall: 1385.64, 0.242903/step, 6.34247 hours remaining, 9304 kB of memory 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 2631.6138 947.2321 138.8054 4.0266 -247520.8029 5360.9463 1001.8367 0.0000 6903.9346 -230532.4074 295.7285 -230430.4481 -230426.2705 293.7248 1873.7672 -712.7106 82664.2529 -14.6075 -9.8776 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: 54.31, 0.0085/step Wall: 1409.19, 0.235571/step, 6.14447 hours remaining, 9304 kB of memory in use. ENERGY: 6100 2593.7913 974.6862 135.3603 3.3781 -247174.1357 5177.2593 1003.9025 0.0000 6804.9257 -230480.8322 291.4874 -230377.7447 -230380.3464 292.9657 1961.3996 -1212.9942 82739.1913 114.5670 107.0704 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: 55.2, 0.0089/step Wall: 1432.2, 0.230037/step, 5.99375 hours remaining, 9304 kB of memory in use. ENERGY: 6200 2629.6413 964.6770 149.9487 2.8053 -247574.1468 5353.0600 1054.3178 0.0000 6857.7697 -230561.9271 293.7510 -230458.0015 -230464.8719 292.6379 2675.1352 253.1991 82512.5211 -3.3190 -1.0195 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