Charm++: scheduler running in netpoll mode. Info: NAMD 2.6 for Linux-amd64-Clustermatic-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-amd64-clustermatic-tcp-iccstatic Info: Built Fri Sep 29 12:00:57 CDT 2006 by david on tbgl-cluster1.physics.uiuc.edu Info: 1 NAMD 2.6 Linux-amd64-Clustermatic-TCP 20 tbgl-cluster2.physics.uiuc.edu david Info: Running on 20 processors. Info: 7620 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is rot-c-long-new.namd TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE ../common/rot-eq-2.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 20000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 50 0 0 Info: PERIODIC CELL BASIS 2 0 50 0 Info: PERIODIC CELL BASIS 3 0 0 50 Info: PERIODIC CELL CENTER 0 0 0 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 ../common/rot-eq-2.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 rot-c-long-new.dcd Info: DCD FREQUENCY 100 Info: DCD FIRST STEP 100 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME rot-c-long-new.xst Info: XST FREQUENCY 100 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME rot-c-long-new Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME rot-c-long-new.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 5 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 21.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 100 Info: TCL GLOBAL FORCES ACTIVE Info: TCL GLOBAL FORCES SCRIPT rot-c-new.tcl Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 288 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS 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 48 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_2.6_Linux-amd64-Clustermatic-TCP.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.6_Linux-amd64-Clustermatic-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 1163573728 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubiquitin_solvate.pdb Info: STRUCTURE FILE ../common/ubiquitin_solvate.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../common/par_all27_na.inp Info: PARAMETERS ../common/par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES ../common/rot-eq-2.coor Warning: DUPLICATE ANGLE ENTRY FOR CPH1-NR1-CPH2 PREVIOUS VALUES k=130 theta0=107 k_ub=0 r_ub=0 USING VALUES k=130 theta0=107.5 k_ub=0 r_ub=0 Warning: DUPLICATE vdW ENTRY FOR DUM PREVIOUS VALUES sigma=1.7818 epsilon=0 sigma14=1.7818 epsilon14=0 USING VALUES sigma=0 epsilon=0 sigma14=0 epsilon14=0 Info: SUMMARY OF PARAMETERS: Info: 298 BONDS Info: 729 ANGLES Info: 1145 DIHEDRAL Info: 84 IMPROPER Info: 0 CROSSTERM Info: 168 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 11317 ATOMS Info: 7961 BONDS Info: 5619 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 33951 DEGREES OF FREEDOM Info: 3964 HYDROGEN GROUPS Info: TOTAL MASS = 69132.6 amu Info: TOTAL CHARGE = 1.0021e-06 e Info: ***************************** Info: Entering startup phase 0 with 7620 kB of memory in use. Info: Entering startup phase 1 with 7620 kB of memory in use. Info: Entering startup phase 2 with 9092 kB of memory in use. Info: Entering startup phase 3 with 9092 kB of memory in use. Info: PATCH GRID IS 2 (PERIODIC) BY 2 (PERIODIC) BY 2 (PERIODIC) Info: REMOVING COM VELOCITY -0.0715685 0.0080218 -0.0901703 Info: LARGEST PATCH (7) HAS 1504 ATOMS Info: CREATING 1976 COMPUTE OBJECTS Info: Entering startup phase 4 with 11280 kB of memory in use. Info: PME using 16 and 16 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 1 2 3 5 6 7 9 10 11 12 ... Info: PME TRANS LOCATIONS: 1 2 3 5 6 7 9 10 11 12 ... Info: Entering startup phase 5 with 11280 kB of memory in use. Info: Entering startup phase 6 with 11280 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 11280 kB of memory in use. Info: CREATING 1976 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS TCL: Linear acceleration applied: (10 0 0) Ang*ps^-2 TCL: Angular acceleration applied: (0 0 1) Rad*ps^-2 Info: Entering startup phase 8 with 12260 kB of memory in use. Info: Finished startup with 12260 kB of memory in use. TCL: Recalculating forces at 0 TCL: Center of mass = -0.192638367627 0.243249895589 -0.11600245128 TCL: atom 1: phi = -0.593067026911 TCL: Step 0: Recalculated 305 forces ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 3320.9226 2485.4973 369.2281 41.8925 -45062.6110 4213.7486 0.0000 0.0000 9511.9860 -25119.3360 281.9740 -24978.2455 -24978.2455 281.9740 452.0847 -1933.5270 125000.0000 452.0847 -1933.5270 OPENING EXTENDED SYSTEM TRAJECTORY FILE TCL: Adding atoms prior to reconfiguring forces at 9 TCL: Recalculating forces at 10 TCL: Center of mass = -0.19121566158 0.241450252724 -0.115013572752 TCL: atom 1: phi = -0.588485646313 TCL: Step 10: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19 TCL: Recalculating forces at 20 TCL: Center of mass = -0.187427276563 0.239859221514 -0.113765806587 TCL: atom 1: phi = -0.594407035795 TCL: Step 20: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 29 TCL: Recalculating forces at 30 TCL: Center of mass = -0.185301646724 0.23866714771 -0.11363446897 TCL: atom 1: phi = -0.597654830164 TCL: Step 30: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 39 TCL: Recalculating forces at 40 TCL: Center of mass = -0.184555867814 0.237371209237 -0.11392111591 TCL: atom 1: phi = -0.602990289906 TCL: Step 40: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 49 TCL: Recalculating forces at 50 TCL: Center of mass = -0.182184512367 0.234207654943 -0.113524638009 TCL: atom 1: phi = -0.605650486112 TCL: Step 50: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 59 TCL: Recalculating forces at 60 TCL: Center of mass = -0.18101754332 0.229656495938 -0.113373957499 TCL: atom 1: phi = -0.605605238845 TCL: Step 60: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 69 TCL: Recalculating forces at 70 TCL: Center of mass = -0.178737797708 0.226691516762 -0.113234300901 TCL: atom 1: phi = -0.599328291027 TCL: Step 70: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 79 TCL: Recalculating forces at 80 TCL: Center of mass = -0.177123755315 0.225137358498 -0.113290047524 TCL: atom 1: phi = -0.590503609706 TCL: Step 80: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 89 TCL: Recalculating forces at 90 TCL: Center of mass = -0.174717988056 0.222485316371 -0.115682950539 TCL: atom 1: phi = -0.599500947071 TCL: Step 90: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 99 TCL: Recalculating forces at 100 TCL: Center of mass = -0.171787958156 0.218704275781 -0.118986015483 TCL: atom 1: phi = -0.603133345736 TCL: Step 100: Recalculated 305 forces Info: Initial time: 20 CPUs 0.053742 s/step 0.622014 days/ns 12912 kB memory TIMING: 100 CPU: 0.696894, 0.00642902/step Wall: 6.03994, 0.0564937/step, 0.312285 hours remaining, 12912 kB of memory in use. ENERGY: 100 3356.0151 2411.7054 376.6973 36.4212 -44875.3439 4128.3039 0.0000 0.0000 9463.5504 -25102.6505 280.5381 -24960.6545 -24960.6326 281.1720 499.9998 -1873.9852 125000.0000 -1796.5798 -1794.9712 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 TCL: Adding atoms prior to reconfiguring forces at 109 TCL: Recalculating forces at 110 TCL: Center of mass = -0.168474236421 0.215975034091 -0.122884531819 TCL: atom 1: phi = -0.607465352571 TCL: Step 110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 119 TCL: Recalculating forces at 120 TCL: Center of mass = -0.165117669734 0.214621550508 -0.12714509337 TCL: atom 1: phi = -0.603272258435 TCL: Step 120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 129 TCL: Recalculating forces at 130 TCL: Center of mass = -0.161355175838 0.21476779473 -0.131416133831 TCL: atom 1: phi = -0.605093075425 TCL: Step 130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 139 TCL: Recalculating forces at 140 TCL: Center of mass = -0.153982763403 0.215775629935 -0.136207672519 TCL: atom 1: phi = -0.601845069049 TCL: Step 140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 149 TCL: Recalculating forces at 150 TCL: Center of mass = -0.145257434891 0.216359937465 -0.139682653581 TCL: atom 1: phi = -0.606286363419 TCL: Step 150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 159 TCL: Recalculating forces at 160 TCL: Center of mass = -0.136363799563 0.216208223125 -0.141946032061 TCL: atom 1: phi = -0.611479748544 TCL: Step 160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 169 TCL: Recalculating forces at 170 TCL: Center of mass = -0.127209513313 0.216043888331 -0.143865783453 TCL: atom 1: phi = -0.621074085439 TCL: Step 170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 179 TCL: Recalculating forces at 180 TCL: Center of mass = -0.118741314471 0.216032806731 -0.145871958549 TCL: atom 1: phi = -0.617108359267 TCL: Step 180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 189 TCL: Recalculating forces at 190 TCL: Center of mass = -0.109534534704 0.214542802725 -0.148518087029 TCL: atom 1: phi = -0.615064976085 TCL: Step 190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 199 LDB: LOAD: AVG 1.24555 MAX 5.15573 MSGS: TOTAL 80 MAXC 8 MAXP 10 None Info: Adjusted background load on 11 nodes. LDB: LOAD: AVG 1.32304 MAX 1.58765 MSGS: TOTAL 80 MAXC 8 MAXP 10 Alg7 LDB: LOAD: AVG 1.32304 MAX 1.38914 MSGS: TOTAL 82 MAXC 8 MAXP 11 Alg7 TCL: Recalculating forces at 200 TCL: Center of mass = -0.101289651592 0.211827574163 -0.15060269212 TCL: atom 1: phi = -0.613939796627 TCL: Step 200: Recalculated 305 forces Info: Initial time: 20 CPUs 0.0545915 s/step 0.631846 days/ns 14524 kB memory TIMING: 200 CPU: 1.44878, 0.00751885/step Wall: 11.8959, 0.0585598/step, 0.322079 hours remaining, 14524 kB of memory in use. ENERGY: 200 3319.1101 2368.4629 381.3680 30.5005 -44714.7789 4011.3548 0.0000 0.0000 9511.7879 -25092.1947 281.9681 -24951.1683 -24947.9167 280.5790 54.7839 -2065.9627 125000.0000 -2077.6754 -2071.4972 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 TCL: Adding atoms prior to reconfiguring forces at 209 TCL: Recalculating forces at 210 TCL: Center of mass = -0.0931599431906 0.208601920593 -0.152909020896 TCL: atom 1: phi = -0.607858797725 TCL: Step 210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 219 TCL: Recalculating forces at 220 TCL: Center of mass = -0.0838741707914 0.205242354562 -0.15622527801 TCL: atom 1: phi = -0.609598853977 TCL: Step 220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 229 TCL: Recalculating forces at 230 TCL: Center of mass = -0.0748417962156 0.203738214691 -0.158638746856 TCL: atom 1: phi = -0.605392175842 TCL: Step 230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 239 TCL: Recalculating forces at 240 TCL: Center of mass = -0.0666791971848 0.202226968638 -0.158848057094 TCL: atom 1: phi = -0.611358336788 TCL: Step 240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 249 TCL: Recalculating forces at 250 TCL: Center of mass = -0.0583913691171 0.201965030582 -0.155348037272 TCL: atom 1: phi = -0.610223108076 TCL: Step 250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 259 TCL: Recalculating forces at 260 TCL: Center of mass = -0.0514858676914 0.202635691546 -0.152204234982 TCL: atom 1: phi = -0.613247910354 TCL: Step 260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 269 TCL: Recalculating forces at 270 TCL: Center of mass = -0.0424780871794 0.202499670017 -0.14902057286 TCL: atom 1: phi = -0.608093255577 TCL: Step 270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 279 TCL: Recalculating forces at 280 TCL: Center of mass = -0.0334361816206 0.202004626755 -0.146064516374 TCL: atom 1: phi = -0.612956667799 TCL: Step 280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 289 TCL: Recalculating forces at 290 TCL: Center of mass = -0.0232642679796 0.201960399573 -0.143777789355 TCL: atom 1: phi = -0.61476804964 TCL: Step 290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 299 LDB: LOAD: AVG 1.42173 MAX 1.80634 MSGS: TOTAL 82 MAXC 8 MAXP 11 None LDB: LOAD: AVG 1.42173 MAX 1.45015 MSGS: TOTAL 85 MAXC 8 MAXP 12 Refine TCL: Recalculating forces at 300 TCL: Center of mass = -0.0120971175056 0.202516253217 -0.140990960564 TCL: atom 1: phi = -0.616588500598 TCL: Step 300: Recalculated 305 forces Info: Initial time: 20 CPUs 0.027899 s/step 0.322905 days/ns 14848 kB memory TIMING: 300 CPU: 2.98355, 0.0153477/step Wall: 15.0424, 0.031465/step, 0.172184 hours remaining, 14848 kB of memory in use. ENERGY: 300 3303.1673 2365.5562 379.7943 29.4633 -44888.9597 4124.2289 0.0000 0.0000 9563.9165 -25122.8332 283.5134 -24979.2630 -24983.4083 281.7823 771.7295 -1825.5373 125000.0000 -1691.7871 -1694.2940 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 TCL: Adding atoms prior to reconfiguring forces at 309 TCL: Recalculating forces at 310 TCL: Center of mass = 0.00158449115053 0.202117227402 -0.139579383329 TCL: atom 1: phi = -0.61276010723 TCL: Step 310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 319 TCL: Recalculating forces at 320 TCL: Center of mass = 0.0156853223109 0.201974053034 -0.138701908355 TCL: atom 1: phi = -0.61221656519 TCL: Step 320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 329 TCL: Recalculating forces at 330 TCL: Center of mass = 0.0283866200306 0.202193315458 -0.136301591591 TCL: atom 1: phi = -0.61199781089 TCL: Step 330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 339 TCL: Recalculating forces at 340 TCL: Center of mass = 0.0408419092973 0.2020686303 -0.135399491684 TCL: atom 1: phi = -0.608930099667 TCL: Step 340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 349 TCL: Recalculating forces at 350 TCL: Center of mass = 0.0522752486124 0.204254514566 -0.13477076628 TCL: atom 1: phi = -0.603955567169 TCL: Step 350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 359 TCL: Recalculating forces at 360 TCL: Center of mass = 0.0638096566502 0.207432971356 -0.135349242988 TCL: atom 1: phi = -0.599578320479 TCL: Step 360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 369 TCL: Recalculating forces at 370 TCL: Center of mass = 0.0755230813084 0.210879004295 -0.135747772904 TCL: atom 1: phi = -0.597884684023 TCL: Step 370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 379 TCL: Recalculating forces at 380 TCL: Center of mass = 0.0868648404096 0.215397957673 -0.135965964208 TCL: atom 1: phi = -0.59126820681 TCL: Step 380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 389 TCL: Recalculating forces at 390 TCL: Center of mass = 0.0982618959277 0.22023880292 -0.13592234914 TCL: atom 1: phi = -0.592347492465 TCL: Step 390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 399 LDB: LOAD: AVG 1.41609 MAX 1.64981 MSGS: TOTAL 85 MAXC 8 MAXP 12 None LDB: LOAD: AVG 1.41609 MAX 1.44437 MSGS: TOTAL 89 MAXC 8 MAXP 12 Refine TCL: Recalculating forces at 400 TCL: Center of mass = 0.110563906636 0.223390202606 -0.135795583146 TCL: atom 1: phi = -0.591173220188 TCL: Step 400: Recalculated 305 forces 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: 20 CPUs 0.0273765 s/step 0.316858 days/ns 15176 kB memory TIMING: 400 CPU: 4.26335, 0.0127981/step Wall: 18.1079, 0.0306549/step, 0.166899 hours remaining, 15176 kB of memory in use. ENERGY: 400 3282.8434 2452.9814 368.7287 43.1639 -44957.4839 4062.0509 0.0000 0.0000 9633.4909 -25114.2247 285.5759 -24973.7751 -24967.2068 282.1032 494.5694 -2028.5144 125000.0000 -1743.6960 -1747.6764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400 TCL: Adding atoms prior to reconfiguring forces at 409 TCL: Recalculating forces at 410 TCL: Center of mass = 0.122923154346 0.225006727451 -0.135565400402 TCL: atom 1: phi = -0.591610054841 TCL: Step 410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 419 TCL: Recalculating forces at 420 TCL: Center of mass = 0.135931899674 0.225120510597 -0.134964287075 TCL: atom 1: phi = -0.57944067551 TCL: Step 420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 429 TCL: Recalculating forces at 430 TCL: Center of mass = 0.149186858228 0.224931923933 -0.134578426158 TCL: atom 1: phi = -0.567171707194 TCL: Step 430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 439 TCL: Recalculating forces at 440 TCL: Center of mass = 0.161163402957 0.223246885339 -0.1341097785 TCL: atom 1: phi = -0.561726540014 TCL: Step 440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 449 TCL: Recalculating forces at 450 TCL: Center of mass = 0.172907776657 0.220069927448 -0.133464331246 TCL: atom 1: phi = -0.565896038735 TCL: Step 450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 459 TCL: Recalculating forces at 460 TCL: Center of mass = 0.184757959043 0.218969626463 -0.132890573884 TCL: atom 1: phi = -0.571366899293 TCL: Step 460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 469 TCL: Recalculating forces at 470 TCL: Center of mass = 0.196156481604 0.219324470818 -0.131788196769 TCL: atom 1: phi = -0.573588364668 TCL: Step 470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 479 TCL: Recalculating forces at 480 TCL: Center of mass = 0.207287569377 0.220452508272 -0.13150900826 TCL: atom 1: phi = -0.575814615998 TCL: Step 480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 489 TCL: Recalculating forces at 490 TCL: Center of mass = 0.218376743469 0.221864442305 -0.131927835125 TCL: atom 1: phi = -0.574317699171 TCL: Step 490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 499 TCL: Recalculating forces at 500 TCL: Center of mass = 0.23073253544 0.221670596232 -0.132473497712 TCL: atom 1: phi = -0.57468440594 TCL: Step 500: Recalculated 305 forces Info: Benchmark time: 20 CPUs 0.0264739 s/step 0.306411 days/ns 15176 kB memory TIMING: 500 CPU: 5.58615, 0.013228/step Wall: 20.7559, 0.0264799/step, 0.143433 hours remaining, 15176 kB of memory in use. ENERGY: 500 3381.1058 2374.3606 381.3654 32.5774 -44799.5307 4021.3964 0.0000 0.0000 9534.9421 -25073.7829 282.6545 -24929.4730 -24937.4915 281.9412 571.9572 -2014.4614 125000.0000 -2029.6582 -2031.3034 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 TCL: Adding atoms prior to reconfiguring forces at 509 TCL: Recalculating forces at 510 TCL: Center of mass = 0.243013904722 0.221364304853 -0.133402027524 TCL: atom 1: phi = -0.572622578879 TCL: Step 510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 519 TCL: Recalculating forces at 520 TCL: Center of mass = 0.256077694222 0.221330385771 -0.134257658405 TCL: atom 1: phi = -0.579077607856 TCL: Step 520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 529 TCL: Recalculating forces at 530 TCL: Center of mass = 0.269354018701 0.220083772574 -0.135789111026 TCL: atom 1: phi = -0.57840877725 TCL: Step 530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 539 TCL: Recalculating forces at 540 TCL: Center of mass = 0.280556300149 0.217509186669 -0.137576828285 TCL: atom 1: phi = -0.576603198424 TCL: Step 540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 549 TCL: Recalculating forces at 550 TCL: Center of mass = 0.292477422058 0.215140252307 -0.138143498063 TCL: atom 1: phi = -0.573286159962 TCL: Step 550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 559 TCL: Recalculating forces at 560 TCL: Center of mass = 0.30421672367 0.213278047273 -0.13981510445 TCL: atom 1: phi = -0.577632366871 TCL: Step 560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 569 TCL: Recalculating forces at 570 TCL: Center of mass = 0.315682192561 0.212878119546 -0.14133409666 TCL: atom 1: phi = -0.585323094888 TCL: Step 570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 579 TCL: Recalculating forces at 580 TCL: Center of mass = 0.329062442893 0.212375270913 -0.140734224033 TCL: atom 1: phi = -0.594782123322 TCL: Step 580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 589 TCL: Recalculating forces at 590 TCL: Center of mass = 0.342162300351 0.21114790849 -0.142123186189 TCL: atom 1: phi = -0.601752681062 TCL: Step 590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 599 TCL: Recalculating forces at 600 TCL: Center of mass = 0.354554508842 0.21045231585 -0.144440015912 TCL: atom 1: phi = -0.599246194965 TCL: Step 600: Recalculated 305 forces Info: Benchmark time: 20 CPUs 0.0265308 s/step 0.30707 days/ns 15176 kB memory TIMING: 600 CPU: 6.89395, 0.013078/step Wall: 23.4096, 0.0265369/step, 0.143004 hours remaining, 15176 kB of memory in use. ENERGY: 600 3315.2547 2380.7177 377.1380 36.8168 -44838.0638 4095.9840 0.0000 0.0000 9530.2836 -25101.8688 282.5164 -24958.9425 -24960.8721 281.4738 873.1680 -1722.2096 125000.0000 -1930.8517 -1933.7329 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 TCL: Adding atoms prior to reconfiguring forces at 609 TCL: Recalculating forces at 610 TCL: Center of mass = 0.367177376801 0.211414442741 -0.148116671457 TCL: atom 1: phi = -0.599119864469 TCL: Step 610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 619 TCL: Recalculating forces at 620 TCL: Center of mass = 0.380082408334 0.214514248775 -0.153056824778 TCL: atom 1: phi = -0.60238448449 TCL: Step 620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 629 TCL: Recalculating forces at 630 TCL: Center of mass = 0.393179267463 0.218107942477 -0.156313577029 TCL: atom 1: phi = -0.609905119633 TCL: Step 630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 639 TCL: Recalculating forces at 640 TCL: Center of mass = 0.406114094489 0.221368124913 -0.16041760104 TCL: atom 1: phi = -0.618508146232 TCL: Step 640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 649 TCL: Recalculating forces at 650 TCL: Center of mass = 0.419742011324 0.225006505788 -0.163000882244 TCL: atom 1: phi = -0.629459828589 TCL: Step 650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 659 TCL: Recalculating forces at 660 TCL: Center of mass = 0.434435991099 0.227675872068 -0.164186278962 TCL: atom 1: phi = -0.630017200666 TCL: Step 660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 669 TCL: Recalculating forces at 670 TCL: Center of mass = 0.448652242829 0.228338701984 -0.164788053703 TCL: atom 1: phi = -0.621783297085 TCL: Step 670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 679 TCL: Recalculating forces at 680 TCL: Center of mass = 0.461286004441 0.230006036998 -0.164393067533 TCL: atom 1: phi = -0.609341458002 TCL: Step 680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 689 TCL: Recalculating forces at 690 TCL: Center of mass = 0.474503568889 0.231712686068 -0.164961526317 TCL: atom 1: phi = -0.601669599455 TCL: Step 690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 699 TCL: Recalculating forces at 700 TCL: Center of mass = 0.485734229089 0.231701130045 -0.165832846433 TCL: atom 1: phi = -0.600251517167 TCL: Step 700: Recalculated 305 forces TIMING: 700 CPU: 8.19376, 0.012998/step Wall: 26.0291, 0.0261951/step, 0.140435 hours remaining, 15176 kB of memory in use. ENERGY: 700 3410.2993 2415.1060 381.0776 34.4263 -44958.7588 4223.5286 0.0000 0.0000 9410.5860 -25083.7351 278.9681 -24938.2425 -24948.6676 281.0143 786.3670 -1754.2546 125000.0000 -1906.1455 -1897.5659 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 TCL: Adding atoms prior to reconfiguring forces at 709 TCL: Recalculating forces at 710 TCL: Center of mass = 0.49717226194 0.232255614259 -0.16506656474 TCL: atom 1: phi = -0.598265754204 TCL: Step 710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 719 TCL: Recalculating forces at 720 TCL: Center of mass = 0.508262797711 0.232743648828 -0.163701622682 TCL: atom 1: phi = -0.592297699665 TCL: Step 720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 729 TCL: Recalculating forces at 730 TCL: Center of mass = 0.517348458671 0.233463229502 -0.162611115849 TCL: atom 1: phi = -0.588321163497 TCL: Step 730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 739 TCL: Recalculating forces at 740 TCL: Center of mass = 0.527306417065 0.235192477447 -0.161996447117 TCL: atom 1: phi = -0.590960508897 TCL: Step 740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 749 TCL: Recalculating forces at 750 TCL: Center of mass = 0.537848234351 0.236815846992 -0.162898475093 TCL: atom 1: phi = -0.591455064847 TCL: Step 750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 759 TCL: Recalculating forces at 760 TCL: Center of mass = 0.550928546108 0.238553574704 -0.165877970928 TCL: atom 1: phi = -0.594115857026 TCL: Step 760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 769 TCL: Recalculating forces at 770 TCL: Center of mass = 0.563709857661 0.239066063277 -0.168818130663 TCL: atom 1: phi = -0.591296120951 TCL: Step 770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 779 TCL: Recalculating forces at 780 TCL: Center of mass = 0.576592958193 0.238484911059 -0.171382469211 TCL: atom 1: phi = -0.596309547041 TCL: Step 780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 789 TCL: Recalculating forces at 790 TCL: Center of mass = 0.590773497569 0.238319214927 -0.175096670779 TCL: atom 1: phi = -0.59256060235 TCL: Step 790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 799 TCL: Recalculating forces at 800 TCL: Center of mass = 0.604241046389 0.237136435176 -0.178169917568 TCL: atom 1: phi = -0.588295462159 TCL: Step 800: Recalculated 305 forces TIMING: 800 CPU: 9.49656, 0.013028/step Wall: 28.6618, 0.0263269/step, 0.14041 hours remaining, 15176 kB of memory in use. ENERGY: 800 3319.7643 2442.1080 379.8890 37.5968 -44873.8632 4197.4584 0.0000 0.0000 9466.1961 -25030.8506 280.6166 -24888.2028 -24887.9527 281.9754 1186.9942 -1394.2714 125000.0000 -1656.2648 -1661.2424 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 TCL: Adding atoms prior to reconfiguring forces at 809 TCL: Recalculating forces at 810 TCL: Center of mass = 0.61677109224 0.237192175755 -0.179952768921 TCL: atom 1: phi = -0.584563733522 TCL: Step 810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 819 TCL: Recalculating forces at 820 TCL: Center of mass = 0.627323545758 0.238250312176 -0.182846726066 TCL: atom 1: phi = -0.588078559162 TCL: Step 820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 829 TCL: Recalculating forces at 830 TCL: Center of mass = 0.638262109269 0.238326306583 -0.184168882484 TCL: atom 1: phi = -0.590571292551 TCL: Step 830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 839 TCL: Recalculating forces at 840 TCL: Center of mass = 0.650392108825 0.238009091686 -0.185962700927 TCL: atom 1: phi = -0.598067605661 TCL: Step 840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 849 TCL: Recalculating forces at 850 TCL: Center of mass = 0.662181123948 0.23730007632 -0.186894469788 TCL: atom 1: phi = -0.604513777491 TCL: Step 850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 859 TCL: Recalculating forces at 860 TCL: Center of mass = 0.674510316446 0.236353436489 -0.187957467899 TCL: atom 1: phi = -0.607616675388 TCL: Step 860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 869 TCL: Recalculating forces at 870 TCL: Center of mass = 0.687034960094 0.235853143922 -0.187972361512 TCL: atom 1: phi = -0.610528022217 TCL: Step 870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 879 TCL: Recalculating forces at 880 TCL: Center of mass = 0.700187608687 0.234079452557 -0.186699301931 TCL: atom 1: phi = -0.609856866188 TCL: Step 880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 889 TCL: Recalculating forces at 890 TCL: Center of mass = 0.714277492533 0.233136880136 -0.186085057992 TCL: atom 1: phi = -0.612930710008 TCL: Step 890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 899 TCL: Recalculating forces at 900 TCL: Center of mass = 0.728654178813 0.231684927789 -0.184438790752 TCL: atom 1: phi = -0.614541705453 TCL: Step 900: Recalculated 305 forces TIMING: 900 CPU: 10.7994, 0.013028/step Wall: 31.2619, 0.0260014/step, 0.137952 hours remaining, 15176 kB of memory in use. ENERGY: 900 3377.3428 2368.1962 373.9224 36.6027 -44867.6566 4168.4933 0.0000 0.0000 9558.8789 -24984.2203 283.3641 -24839.6041 -24846.0168 282.2306 722.0845 -1605.5962 125000.0000 -1558.8027 -1554.3020 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 TCL: Adding atoms prior to reconfiguring forces at 909 TCL: Recalculating forces at 910 TCL: Center of mass = 0.742900203858 0.229474652976 -0.182573993379 TCL: atom 1: phi = -0.62437028444 TCL: Step 910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 919 TCL: Recalculating forces at 920 TCL: Center of mass = 0.755908871651 0.226965971342 -0.180559415739 TCL: atom 1: phi = -0.623275392313 TCL: Step 920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 929 TCL: Recalculating forces at 930 TCL: Center of mass = 0.769146368165 0.223085826313 -0.179108759389 TCL: atom 1: phi = -0.617042971616 TCL: Step 930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 939 TCL: Recalculating forces at 940 TCL: Center of mass = 0.78206510597 0.219007437867 -0.178903853964 TCL: atom 1: phi = -0.603127786565 TCL: Step 940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 949 TCL: Recalculating forces at 950 TCL: Center of mass = 0.793610619157 0.215406847683 -0.178890499995 TCL: atom 1: phi = -0.596870502955 TCL: Step 950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 959 TCL: Recalculating forces at 960 TCL: Center of mass = 0.803910050911 0.211736946606 -0.177794881583 TCL: atom 1: phi = -0.589307901833 TCL: Step 960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 969 TCL: Recalculating forces at 970 TCL: Center of mass = 0.814198505487 0.207125871011 -0.176048835214 TCL: atom 1: phi = -0.588906183379 TCL: Step 970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 979 TCL: Recalculating forces at 980 TCL: Center of mass = 0.824879129811 0.202937014341 -0.174627169529 TCL: atom 1: phi = -0.596209412881 TCL: Step 980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 989 TCL: Recalculating forces at 990 TCL: Center of mass = 0.83546332979 0.200932985934 -0.175024861478 TCL: atom 1: phi = -0.590774062522 TCL: Step 990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 999 TCL: Recalculating forces at 1000 TCL: Center of mass = 0.84771385718 0.199428147095 -0.173896487785 TCL: atom 1: phi = -0.581493583897 TCL: Step 1000: Recalculated 305 forces TIMING: 1000 CPU: 12.0882, 0.012888/step Wall: 33.7911, 0.0252918/step, 0.133484 hours remaining, 15176 kB of memory 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 3336.3808 2381.3993 379.8028 32.4972 -44867.8182 4209.7157 0.0000 0.0000 9576.2738 -24951.7487 283.8797 -24809.5020 -24807.8705 284.0940 867.5948 -1470.6608 125000.0000 -1644.9053 -1643.5827 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 TCL: Adding atoms prior to reconfiguring forces at 1009 TCL: Recalculating forces at 1010 TCL: Center of mass = 0.85961463671 0.196883680359 -0.17323259378 TCL: atom 1: phi = -0.579447403143 TCL: Step 1010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1019 TCL: Recalculating forces at 1020 TCL: Center of mass = 0.872632324475 0.194236048516 -0.174062589782 TCL: atom 1: phi = -0.588286108718 TCL: Step 1020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1029 TCL: Recalculating forces at 1030 TCL: Center of mass = 0.887367447235 0.193351744276 -0.174111227818 TCL: atom 1: phi = -0.594221273972 TCL: Step 1030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1039 TCL: Recalculating forces at 1040 TCL: Center of mass = 0.901829855977 0.193487967824 -0.172223768462 TCL: atom 1: phi = -0.598274156569 TCL: Step 1040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1049 TCL: Recalculating forces at 1050 TCL: Center of mass = 0.916087477451 0.193336604549 -0.169344434069 TCL: atom 1: phi = -0.598134403777 TCL: Step 1050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1059 TCL: Recalculating forces at 1060 TCL: Center of mass = 0.929450059071 0.193898020318 -0.167645305462 TCL: atom 1: phi = -0.600941715049 TCL: Step 1060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1069 TCL: Recalculating forces at 1070 TCL: Center of mass = 0.943539762565 0.194476765172 -0.16659723629 TCL: atom 1: phi = -0.593892271583 TCL: Step 1070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1079 TCL: Recalculating forces at 1080 TCL: Center of mass = 0.955477175565 0.194773380712 -0.165812280451 TCL: atom 1: phi = -0.597825904244 TCL: Step 1080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1089 TCL: Recalculating forces at 1090 TCL: Center of mass = 0.967261674876 0.193794690812 -0.163642397542 TCL: atom 1: phi = -0.60087562929 TCL: Step 1090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1099 TCL: Recalculating forces at 1100 TCL: Center of mass = 0.98017505395 0.194981597148 -0.163220056201 TCL: atom 1: phi = -0.602031537021 TCL: Step 1100: Recalculated 305 forces TIMING: 1100 CPU: 13.375, 0.0128681/step Wall: 36.2973, 0.0250615/step, 0.131573 hours remaining, 15176 kB of memory in use. ENERGY: 1100 3354.4681 2398.1196 402.2759 44.5603 -44626.5158 4012.6152 0.0000 0.0000 9455.5715 -24958.9051 280.3016 -24815.4436 -24819.9131 282.5739 520.6140 -1871.8759 125000.0000 -1871.4510 -1872.4437 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 TCL: Adding atoms prior to reconfiguring forces at 1109 TCL: Recalculating forces at 1110 TCL: Center of mass = 0.993482821724 0.196055339113 -0.162914118828 TCL: atom 1: phi = -0.602147552457 TCL: Step 1110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1119 TCL: Recalculating forces at 1120 TCL: Center of mass = 1.00676384108 0.198205368519 -0.162037881919 TCL: atom 1: phi = -0.5995617876 TCL: Step 1120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1129 TCL: Recalculating forces at 1130 TCL: Center of mass = 1.02021883225 0.201440275397 -0.161076770808 TCL: atom 1: phi = -0.59544875216 TCL: Step 1130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1139 TCL: Recalculating forces at 1140 TCL: Center of mass = 1.03259508743 0.202430801618 -0.159950002427 TCL: atom 1: phi = -0.585798262564 TCL: Step 1140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1149 TCL: Recalculating forces at 1150 TCL: Center of mass = 1.04468971847 0.203553203403 -0.160213341009 TCL: atom 1: phi = -0.586857380034 TCL: Step 1150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1159 TCL: Recalculating forces at 1160 TCL: Center of mass = 1.0570902962 0.204460744329 -0.1593445626 TCL: atom 1: phi = -0.585016714099 TCL: Step 1160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1169 TCL: Recalculating forces at 1170 TCL: Center of mass = 1.06892883888 0.205473422626 -0.159239423697 TCL: atom 1: phi = -0.58508638116 TCL: Step 1170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1179 TCL: Recalculating forces at 1180 TCL: Center of mass = 1.08058859878 0.206656895838 -0.159541939837 TCL: atom 1: phi = -0.582794777835 TCL: Step 1180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1189 TCL: Recalculating forces at 1190 TCL: Center of mass = 1.09003796248 0.206602625466 -0.1609863215 TCL: atom 1: phi = -0.58410663364 TCL: Step 1190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1199 TCL: Recalculating forces at 1200 TCL: Center of mass = 1.09994310052 0.206871236718 -0.162307848906 TCL: atom 1: phi = -0.585613728234 TCL: Step 1200: Recalculated 305 forces TIMING: 1200 CPU: 14.6748, 0.012998/step Wall: 38.8171, 0.0251984/step, 0.131592 hours remaining, 15200 kB of memory in use. ENERGY: 1200 3331.5401 2470.8875 385.8433 40.3125 -44924.7678 4168.9877 0.0000 0.0000 9550.8681 -24976.3287 283.1266 -24832.6688 -24835.6734 283.5091 870.7184 -1493.5836 125000.0000 -1767.0986 -1774.3862 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 TCL: Adding atoms prior to reconfiguring forces at 1209 TCL: Recalculating forces at 1210 TCL: Center of mass = 1.11126109753 0.207494091356 -0.162726846503 TCL: atom 1: phi = -0.592962508651 TCL: Step 1210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1219 TCL: Recalculating forces at 1220 TCL: Center of mass = 1.12174555581 0.20868856678 -0.164025246194 TCL: atom 1: phi = -0.598088388315 TCL: Step 1220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1229 TCL: Recalculating forces at 1230 TCL: Center of mass = 1.13152594757 0.209707204137 -0.164554406424 TCL: atom 1: phi = -0.595238474003 TCL: Step 1230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1239 TCL: Recalculating forces at 1240 TCL: Center of mass = 1.14173127966 0.209969468466 -0.165742446829 TCL: atom 1: phi = -0.591404872969 TCL: Step 1240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1249 TCL: Recalculating forces at 1250 TCL: Center of mass = 1.1522002794 0.207726091164 -0.16676569238 TCL: atom 1: phi = -0.584451022522 TCL: Step 1250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1259 TCL: Recalculating forces at 1260 TCL: Center of mass = 1.16189328878 0.206663520761 -0.167282031786 TCL: atom 1: phi = -0.581210211846 TCL: Step 1260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1269 TCL: Recalculating forces at 1270 TCL: Center of mass = 1.17144200555 0.204613417565 -0.168430077887 TCL: atom 1: phi = -0.571041375748 TCL: Step 1270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1279 TCL: Recalculating forces at 1280 TCL: Center of mass = 1.18255457038 0.200037459915 -0.169326560069 TCL: atom 1: phi = -0.570134270156 TCL: Step 1280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1289 TCL: Recalculating forces at 1290 TCL: Center of mass = 1.19402767411 0.195600856854 -0.169350565689 TCL: atom 1: phi = -0.559325820299 TCL: Step 1290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1299 TCL: Recalculating forces at 1300 TCL: Center of mass = 1.20543503424 0.19174378463 -0.168859199279 TCL: atom 1: phi = -0.552047082491 TCL: Step 1300: Recalculated 305 forces TIMING: 1300 CPU: 15.9456, 0.0127081/step Wall: 41.3347, 0.0251757/step, 0.130774 hours remaining, 15200 kB of memory in use. ENERGY: 1300 3375.2418 2416.0016 371.3593 38.9740 -44910.0467 4259.9954 0.0000 0.0000 9479.5015 -24968.9731 281.0110 -24822.7850 -24834.7003 282.8566 867.1691 -1483.2239 125000.0000 -1480.1264 -1485.2574 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 TCL: Adding atoms prior to reconfiguring forces at 1309 TCL: Recalculating forces at 1310 TCL: Center of mass = 1.21962047222 0.187585471442 -0.167936458141 TCL: atom 1: phi = -0.548050982093 TCL: Step 1310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1319 TCL: Recalculating forces at 1320 TCL: Center of mass = 1.23359423888 0.184562290633 -0.168748791307 TCL: atom 1: phi = -0.548913392445 TCL: Step 1320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1329 TCL: Recalculating forces at 1330 TCL: Center of mass = 1.24737374988 0.18202091572 -0.168598410442 TCL: atom 1: phi = -0.550652420784 TCL: Step 1330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1339 TCL: Recalculating forces at 1340 TCL: Center of mass = 1.26049982542 0.179143390737 -0.169192206301 TCL: atom 1: phi = -0.551599080337 TCL: Step 1340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1349 TCL: Recalculating forces at 1350 TCL: Center of mass = 1.27125554152 0.176514900724 -0.172046428928 TCL: atom 1: phi = -0.557882512307 TCL: Step 1350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1359 TCL: Recalculating forces at 1360 TCL: Center of mass = 1.2812923229 0.17434580869 -0.174324097948 TCL: atom 1: phi = -0.553149413431 TCL: Step 1360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1369 TCL: Recalculating forces at 1370 TCL: Center of mass = 1.29196856493 0.174969039285 -0.1753042444 TCL: atom 1: phi = -0.5492998121 TCL: Step 1370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1379 TCL: Recalculating forces at 1380 TCL: Center of mass = 1.30259882661 0.174555404008 -0.175077984572 TCL: atom 1: phi = -0.548599387973 TCL: Step 1380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1389 TCL: Recalculating forces at 1390 TCL: Center of mass = 1.31374343053 0.175147099009 -0.17339637079 TCL: atom 1: phi = -0.554266840047 TCL: Step 1390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1399 TCL: Recalculating forces at 1400 TCL: Center of mass = 1.32329612907 0.174669939766 -0.174324025444 TCL: atom 1: phi = -0.550181155077 TCL: Step 1400: Recalculated 305 forces TIMING: 1400 CPU: 17.2264, 0.0128081/step Wall: 43.8057, 0.0247108/step, 0.127672 hours remaining, 15200 kB of memory in use. ENERGY: 1400 3321.8487 2447.8063 366.5770 31.7018 -44871.0715 4116.0042 0.0000 0.0000 9653.9227 -24933.2109 286.1815 -24790.5529 -24788.3933 283.2954 734.3835 -1903.1662 125000.0000 -1747.9061 -1747.8051 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 TCL: Adding atoms prior to reconfiguring forces at 1409 TCL: Recalculating forces at 1410 TCL: Center of mass = 1.33347720915 0.174087352863 -0.173790449245 TCL: atom 1: phi = -0.550105822984 TCL: Step 1410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1419 TCL: Recalculating forces at 1420 TCL: Center of mass = 1.34363419544 0.173936891571 -0.173051938705 TCL: atom 1: phi = -0.55273672585 TCL: Step 1420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1429 TCL: Recalculating forces at 1430 TCL: Center of mass = 1.35297070405 0.174506217306 -0.173106621725 TCL: atom 1: phi = -0.557908674168 TCL: Step 1430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1439 TCL: Recalculating forces at 1440 TCL: Center of mass = 1.36325886904 0.17578637875 -0.172794207868 TCL: atom 1: phi = -0.562663966212 TCL: Step 1440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1449 TCL: Recalculating forces at 1450 TCL: Center of mass = 1.37489271266 0.176380805049 -0.174542531579 TCL: atom 1: phi = -0.568672994095 TCL: Step 1450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1459 TCL: Recalculating forces at 1460 TCL: Center of mass = 1.38715706061 0.176647566567 -0.175600347087 TCL: atom 1: phi = -0.577704915837 TCL: Step 1460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1469 TCL: Recalculating forces at 1470 TCL: Center of mass = 1.40039083054 0.177029920324 -0.176231646349 TCL: atom 1: phi = -0.581469642341 TCL: Step 1470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1479 TCL: Recalculating forces at 1480 TCL: Center of mass = 1.41277615157 0.178232999154 -0.176637889618 TCL: atom 1: phi = -0.584545170722 TCL: Step 1480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1489 TCL: Recalculating forces at 1490 TCL: Center of mass = 1.42449414684 0.17893122511 -0.177332880568 TCL: atom 1: phi = -0.5705481547 TCL: Step 1490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1499 TCL: Recalculating forces at 1500 TCL: Center of mass = 1.43748264553 0.179825493931 -0.177577999153 TCL: atom 1: phi = -0.562017139556 TCL: Step 1500: Recalculated 305 forces TIMING: 1500 CPU: 18.5142, 0.012878/step Wall: 46.2942, 0.0248845/step, 0.127879 hours remaining, 15200 kB of memory in use. ENERGY: 1500 3312.3759 2363.1066 384.6418 39.3801 -44853.3753 4193.9086 0.0000 0.0000 9674.1821 -24885.7803 286.7821 -24741.6439 -24745.5680 284.4801 1343.4147 -1381.7199 125000.0000 -1452.4549 -1456.5024 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 TCL: Adding atoms prior to reconfiguring forces at 1509 TCL: Recalculating forces at 1510 TCL: Center of mass = 1.45057611189 0.181302194158 -0.178401497309 TCL: atom 1: phi = -0.555666491104 TCL: Step 1510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1519 TCL: Recalculating forces at 1520 TCL: Center of mass = 1.46346253581 0.183018984809 -0.17850125821 TCL: atom 1: phi = -0.559032841913 TCL: Step 1520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1529 TCL: Recalculating forces at 1530 TCL: Center of mass = 1.47789580722 0.184268545145 -0.179289240175 TCL: atom 1: phi = -0.56048228363 TCL: Step 1530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1539 TCL: Recalculating forces at 1540 TCL: Center of mass = 1.49185429059 0.186305518594 -0.180509961544 TCL: atom 1: phi = -0.56120049514 TCL: Step 1540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1549 TCL: Recalculating forces at 1550 TCL: Center of mass = 1.50738026204 0.188696161172 -0.179933518221 TCL: atom 1: phi = -0.560300942021 TCL: Step 1550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1559 TCL: Recalculating forces at 1560 TCL: Center of mass = 1.52259837887 0.190288506264 -0.179337000346 TCL: atom 1: phi = -0.553279078277 TCL: Step 1560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1569 TCL: Recalculating forces at 1570 TCL: Center of mass = 1.53636339074 0.191950714706 -0.178355286972 TCL: atom 1: phi = -0.545824997041 TCL: Step 1570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1579 TCL: Recalculating forces at 1580 TCL: Center of mass = 1.55126689617 0.192768473052 -0.176165628608 TCL: atom 1: phi = -0.542048779007 TCL: Step 1580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1589 TCL: Recalculating forces at 1590 TCL: Center of mass = 1.56588974692 0.194075832125 -0.173560720442 TCL: atom 1: phi = -0.543936454827 TCL: Step 1590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1599 TCL: Recalculating forces at 1600 TCL: Center of mass = 1.57869835191 0.194956757225 -0.172533251379 TCL: atom 1: phi = -0.54538896223 TCL: Step 1600: Recalculated 305 forces TIMING: 1600 CPU: 19.832, 0.013178/step Wall: 48.8058, 0.0251159/step, 0.12837 hours remaining, 15248 kB of memory in use. ENERGY: 1600 3362.5360 2395.8868 389.8391 34.1287 -44866.1409 4209.1660 0.0000 0.0000 9620.2700 -24854.3143 285.1839 -24710.4605 -24713.9009 286.1826 663.3183 -1565.8356 125000.0000 -1693.7102 -1687.7257 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 TCL: Adding atoms prior to reconfiguring forces at 1609 TCL: Recalculating forces at 1610 TCL: Center of mass = 1.59139659643 0.193914920003 -0.171754788501 TCL: atom 1: phi = -0.550163163481 TCL: Step 1610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1619 TCL: Recalculating forces at 1620 TCL: Center of mass = 1.60365588576 0.193504149607 -0.16957979369 TCL: atom 1: phi = -0.54886095936 TCL: Step 1620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1629 TCL: Recalculating forces at 1630 TCL: Center of mass = 1.61695466859 0.192267695647 -0.168616408943 TCL: atom 1: phi = -0.547179372385 TCL: Step 1630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1639 TCL: Recalculating forces at 1640 TCL: Center of mass = 1.63240801774 0.190463543095 -0.167641305978 TCL: atom 1: phi = -0.54379283408 TCL: Step 1640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1649 TCL: Recalculating forces at 1650 TCL: Center of mass = 1.6472801364 0.188753063427 -0.166909381517 TCL: atom 1: phi = -0.553003492467 TCL: Step 1650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1659 TCL: Recalculating forces at 1660 TCL: Center of mass = 1.66019859961 0.186642255851 -0.165896704325 TCL: atom 1: phi = -0.560984280592 TCL: Step 1660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1669 TCL: Recalculating forces at 1670 TCL: Center of mass = 1.67246651084 0.183850873669 -0.165644158001 TCL: atom 1: phi = -0.564801282539 TCL: Step 1670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1679 TCL: Recalculating forces at 1680 TCL: Center of mass = 1.68492103249 0.180859709195 -0.164380043363 TCL: atom 1: phi = -0.563604484325 TCL: Step 1680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1689 TCL: Recalculating forces at 1690 TCL: Center of mass = 1.69633201257 0.177507907927 -0.161933412541 TCL: atom 1: phi = -0.562600683903 TCL: Step 1690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1699 TCL: Recalculating forces at 1700 TCL: Center of mass = 1.70805949157 0.174475989334 -0.160240210199 TCL: atom 1: phi = -0.564716239335 TCL: Step 1700: Recalculated 305 forces TIMING: 1700 CPU: 21.1478, 0.013158/step Wall: 51.306, 0.025002/step, 0.127093 hours remaining, 15248 kB of memory in use. ENERGY: 1700 3374.5093 2476.7338 390.1036 46.3571 -44842.3372 4161.9241 0.0000 0.0000 9557.5797 -24835.1296 283.3256 -24691.3907 -24694.2132 286.1876 657.9575 -1649.4956 125000.0000 -1695.9251 -1693.8612 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 TCL: Adding atoms prior to reconfiguring forces at 1709 TCL: Recalculating forces at 1710 TCL: Center of mass = 1.71912491069 0.17239593746 -0.157052368776 TCL: atom 1: phi = -0.56225987493 TCL: Step 1710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1719 TCL: Recalculating forces at 1720 TCL: Center of mass = 1.73160690894 0.170170675557 -0.152791683654 TCL: atom 1: phi = -0.562070948051 TCL: Step 1720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1729 TCL: Recalculating forces at 1730 TCL: Center of mass = 1.74524830273 0.167233370796 -0.149036847644 TCL: atom 1: phi = -0.566583095299 TCL: Step 1730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1739 TCL: Recalculating forces at 1740 TCL: Center of mass = 1.75915280173 0.164244076077 -0.14498477272 TCL: atom 1: phi = -0.565589998566 TCL: Step 1740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1749 TCL: Recalculating forces at 1750 TCL: Center of mass = 1.77450266426 0.160510075681 -0.14144256659 TCL: atom 1: phi = -0.555788226016 TCL: Step 1750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1759 TCL: Recalculating forces at 1760 TCL: Center of mass = 1.78712194957 0.157325653622 -0.139575754485 TCL: atom 1: phi = -0.553371706997 TCL: Step 1760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1769 TCL: Recalculating forces at 1770 TCL: Center of mass = 1.79807079533 0.152941467448 -0.138958988892 TCL: atom 1: phi = -0.55359268925 TCL: Step 1770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1779 TCL: Recalculating forces at 1780 TCL: Center of mass = 1.80841258231 0.147470323708 -0.138983611489 TCL: atom 1: phi = -0.56021280437 TCL: Step 1780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1789 TCL: Recalculating forces at 1790 TCL: Center of mass = 1.81877520151 0.144270677315 -0.13913749601 TCL: atom 1: phi = -0.563177662291 TCL: Step 1790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1799 TCL: Recalculating forces at 1800 TCL: Center of mass = 1.83031131037 0.142256414898 -0.139805619483 TCL: atom 1: phi = -0.571101174743 TCL: Step 1800: Recalculated 305 forces TIMING: 1800 CPU: 22.4456, 0.012978/step Wall: 53.7785, 0.0247255/step, 0.125001 hours remaining, 15248 kB of memory in use. ENERGY: 1800 3332.5996 2395.1069 386.9619 32.1677 -44860.2449 4225.3236 0.0000 0.0000 9665.2833 -24822.8020 286.5183 -24680.5910 -24678.5212 284.6676 1172.6065 -1445.6299 125000.0000 -1421.5429 -1421.0334 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 TCL: Adding atoms prior to reconfiguring forces at 1809 TCL: Recalculating forces at 1810 TCL: Center of mass = 1.84218201445 0.140240894051 -0.141387215675 TCL: atom 1: phi = -0.578714040431 TCL: Step 1810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1819 TCL: Recalculating forces at 1820 TCL: Center of mass = 1.85457110135 0.138435265478 -0.144008085292 TCL: atom 1: phi = -0.586103930851 TCL: Step 1820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1829 TCL: Recalculating forces at 1830 TCL: Center of mass = 1.86659192452 0.137172146302 -0.145153966273 TCL: atom 1: phi = -0.587980598094 TCL: Step 1830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1839 TCL: Recalculating forces at 1840 TCL: Center of mass = 1.87842377967 0.137338734329 -0.147183755068 TCL: atom 1: phi = -0.586017725478 TCL: Step 1840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1849 TCL: Recalculating forces at 1850 TCL: Center of mass = 1.89126726337 0.137771412251 -0.148472502605 TCL: atom 1: phi = -0.587757369611 TCL: Step 1850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1859 TCL: Recalculating forces at 1860 TCL: Center of mass = 1.90492264253 0.137169701877 -0.148463564512 TCL: atom 1: phi = -0.584865628226 TCL: Step 1860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1869 TCL: Recalculating forces at 1870 TCL: Center of mass = 1.91748880757 0.138213869467 -0.148541901429 TCL: atom 1: phi = -0.577015446609 TCL: Step 1870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1879 TCL: Recalculating forces at 1880 TCL: Center of mass = 1.93119677666 0.139710191173 -0.147251689966 TCL: atom 1: phi = -0.565765013412 TCL: Step 1880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1889 TCL: Recalculating forces at 1890 TCL: Center of mass = 1.94478846401 0.14257187122 -0.145211970466 TCL: atom 1: phi = -0.567528137744 TCL: Step 1890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1899 TCL: Recalculating forces at 1900 TCL: Center of mass = 1.95820759684 0.144569716427 -0.145085210225 TCL: atom 1: phi = -0.567593116914 TCL: Step 1900: Recalculated 305 forces TIMING: 1900 CPU: 23.7374, 0.012918/step Wall: 56.309, 0.025305/step, 0.127228 hours remaining, 15272 kB of memory in use. ENERGY: 1900 3379.9941 2420.8380 388.7848 36.3998 -44810.2189 4188.5011 0.0000 0.0000 9590.9696 -24804.7315 284.3154 -24658.0794 -24672.4004 285.6638 935.4593 -1662.8691 125000.0000 -1690.0355 -1689.8199 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 TCL: Adding atoms prior to reconfiguring forces at 1909 TCL: Recalculating forces at 1910 TCL: Center of mass = 1.97076828439 0.145381135799 -0.145099915574 TCL: atom 1: phi = -0.564675515646 TCL: Step 1910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1919 TCL: Recalculating forces at 1920 TCL: Center of mass = 1.98375860427 0.147431042028 -0.146308480429 TCL: atom 1: phi = -0.564346344146 TCL: Step 1920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1929 TCL: Recalculating forces at 1930 TCL: Center of mass = 1.99611952422 0.149505038425 -0.146310274655 TCL: atom 1: phi = -0.572765664655 TCL: Step 1930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1939 TCL: Recalculating forces at 1940 TCL: Center of mass = 2.00774066499 0.150162398845 -0.147360794233 TCL: atom 1: phi = -0.571282502166 TCL: Step 1940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1949 TCL: Recalculating forces at 1950 TCL: Center of mass = 2.01981766565 0.150480210035 -0.150277223354 TCL: atom 1: phi = -0.571023868288 TCL: Step 1950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1959 TCL: Recalculating forces at 1960 TCL: Center of mass = 2.03020268264 0.15163419651 -0.152642284216 TCL: atom 1: phi = -0.57384089805 TCL: Step 1960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1969 TCL: Recalculating forces at 1970 TCL: Center of mass = 2.04111508217 0.151974254858 -0.155169762253 TCL: atom 1: phi = -0.576897981477 TCL: Step 1970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1979 TCL: Recalculating forces at 1980 TCL: Center of mass = 2.05175120694 0.151190553698 -0.155890794175 TCL: atom 1: phi = -0.582344671896 TCL: Step 1980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1989 TCL: Recalculating forces at 1990 TCL: Center of mass = 2.06209835818 0.150058693811 -0.156204800081 TCL: atom 1: phi = -0.580306088334 TCL: Step 1990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 1999 TCL: Recalculating forces at 2000 TCL: Center of mass = 2.07404571852 0.147813345782 -0.156584137979 TCL: atom 1: phi = -0.57824911382 TCL: Step 2000: Recalculated 305 forces TIMING: 2000 CPU: 25.0392, 0.013018/step Wall: 58.7981, 0.0248906/step, 0.124453 hours remaining, 15272 kB of memory 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 3292.7017 2462.3674 390.3638 36.3790 -44691.9277 4065.2855 0.0000 0.0000 9645.7599 -24799.0704 285.9396 -24655.5284 -24657.8408 284.2441 1079.9517 -1704.4010 125000.0000 -1651.6279 -1656.3719 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 TCL: Adding atoms prior to reconfiguring forces at 2009 TCL: Recalculating forces at 2010 TCL: Center of mass = 2.08554567675 0.146006410612 -0.157174006514 TCL: atom 1: phi = -0.572977236487 TCL: Step 2010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2019 TCL: Recalculating forces at 2020 TCL: Center of mass = 2.09802849623 0.145242122754 -0.157208723279 TCL: atom 1: phi = -0.575388864542 TCL: Step 2020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2029 TCL: Recalculating forces at 2030 TCL: Center of mass = 2.11010685506 0.143652145675 -0.157169393847 TCL: atom 1: phi = -0.579584030435 TCL: Step 2030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2039 TCL: Recalculating forces at 2040 TCL: Center of mass = 2.12318762408 0.142942949495 -0.158875613261 TCL: atom 1: phi = -0.57708057693 TCL: Step 2040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2049 TCL: Recalculating forces at 2050 TCL: Center of mass = 2.13641115241 0.142614057842 -0.161056078777 TCL: atom 1: phi = -0.569882847115 TCL: Step 2050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2059 TCL: Recalculating forces at 2060 TCL: Center of mass = 2.14875664586 0.14287464342 -0.163889935789 TCL: atom 1: phi = -0.568853653397 TCL: Step 2060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2069 TCL: Recalculating forces at 2070 TCL: Center of mass = 2.16142481013 0.142543197689 -0.166432847081 TCL: atom 1: phi = -0.565596520443 TCL: Step 2070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2079 TCL: Recalculating forces at 2080 TCL: Center of mass = 2.17332171543 0.143054929634 -0.167554949868 TCL: atom 1: phi = -0.558694521702 TCL: Step 2080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2089 TCL: Recalculating forces at 2090 TCL: Center of mass = 2.18612270215 0.146144624761 -0.169674325842 TCL: atom 1: phi = -0.559927278718 TCL: Step 2090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2099 TCL: Recalculating forces at 2100 TCL: Center of mass = 2.19931174354 0.147784488935 -0.173305047379 TCL: atom 1: phi = -0.56335754127 TCL: Step 2100: Recalculated 305 forces TIMING: 2100 CPU: 26.37, 0.013308/step Wall: 61.3163, 0.0251823/step, 0.125212 hours remaining, 15272 kB of memory in use. ENERGY: 2100 3351.6959 2465.8259 377.9021 34.8027 -44475.9962 3980.4602 0.0000 0.0000 9527.5139 -24737.7955 282.4343 -24592.1811 -24604.8080 285.2871 790.0898 -1860.7970 125000.0000 -1658.6882 -1663.1458 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 TCL: Adding atoms prior to reconfiguring forces at 2109 TCL: Recalculating forces at 2110 TCL: Center of mass = 2.21177662535 0.149232747444 -0.176289386968 TCL: atom 1: phi = -0.561367166683 TCL: Step 2110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2119 TCL: Recalculating forces at 2120 TCL: Center of mass = 2.22380715479 0.150356684534 -0.178499282977 TCL: atom 1: phi = -0.554594891632 TCL: Step 2120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2129 TCL: Recalculating forces at 2130 TCL: Center of mass = 2.23560370607 0.151224725384 -0.18045283748 TCL: atom 1: phi = -0.555562460773 TCL: Step 2130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2139 TCL: Recalculating forces at 2140 TCL: Center of mass = 2.2477226461 0.152750331701 -0.183464467718 TCL: atom 1: phi = -0.55409792472 TCL: Step 2140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2149 TCL: Recalculating forces at 2150 TCL: Center of mass = 2.26069651555 0.153799090762 -0.184730198286 TCL: atom 1: phi = -0.557060368755 TCL: Step 2150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2159 TCL: Recalculating forces at 2160 TCL: Center of mass = 2.27551439821 0.153485314636 -0.183010591535 TCL: atom 1: phi = -0.558153725885 TCL: Step 2160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2169 TCL: Recalculating forces at 2170 TCL: Center of mass = 2.2919437742 0.152383653434 -0.179486536196 TCL: atom 1: phi = -0.564320349288 TCL: Step 2170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2179 TCL: Recalculating forces at 2180 TCL: Center of mass = 2.307583318 0.151040396289 -0.177056214769 TCL: atom 1: phi = -0.560949929918 TCL: Step 2180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2189 TCL: Recalculating forces at 2190 TCL: Center of mass = 2.32299216071 0.150956624915 -0.17403060658 TCL: atom 1: phi = -0.560626510594 TCL: Step 2190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2199 TCL: Recalculating forces at 2200 TCL: Center of mass = 2.33791232871 0.150806709616 -0.170851707909 TCL: atom 1: phi = -0.564270999764 TCL: Step 2200: Recalculated 305 forces TIMING: 2200 CPU: 27.6778, 0.013078/step Wall: 63.7903, 0.02474/step, 0.122325 hours remaining, 15272 kB of memory in use. ENERGY: 2200 3312.4609 2416.8527 384.5630 33.2993 -44544.5433 4080.5263 0.0000 0.0000 9599.5186 -24717.3224 284.5688 -24573.0567 -24579.3824 285.3868 959.7338 -1597.4004 125000.0000 -1737.5070 -1740.8250 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 TCL: Adding atoms prior to reconfiguring forces at 2209 TCL: Recalculating forces at 2210 TCL: Center of mass = 2.35395700323 0.15197856741 -0.16747373866 TCL: atom 1: phi = -0.565346066795 TCL: Step 2210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2219 TCL: Recalculating forces at 2220 TCL: Center of mass = 2.37031117623 0.152432106849 -0.162954530764 TCL: atom 1: phi = -0.563274268932 TCL: Step 2220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2229 TCL: Recalculating forces at 2230 TCL: Center of mass = 2.38481635011 0.15332963459 -0.160535036509 TCL: atom 1: phi = -0.563560915542 TCL: Step 2230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2239 TCL: Recalculating forces at 2240 TCL: Center of mass = 2.39913288362 0.152863870015 -0.157259393073 TCL: atom 1: phi = -0.560521705806 TCL: Step 2240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2249 TCL: Recalculating forces at 2250 TCL: Center of mass = 2.4121403186 0.150709504126 -0.155500867249 TCL: atom 1: phi = -0.556570691733 TCL: Step 2250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2259 TCL: Recalculating forces at 2260 TCL: Center of mass = 2.42489382223 0.150297854234 -0.153547340338 TCL: atom 1: phi = -0.546357057207 TCL: Step 2260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2269 TCL: Recalculating forces at 2270 TCL: Center of mass = 2.436531503 0.149638204357 -0.15182375483 TCL: atom 1: phi = -0.534228046922 TCL: Step 2270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2279 TCL: Recalculating forces at 2280 TCL: Center of mass = 2.44893697924 0.150339566785 -0.150323372185 TCL: atom 1: phi = -0.530700839469 TCL: Step 2280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2289 TCL: Recalculating forces at 2290 TCL: Center of mass = 2.46278373087 0.150516910635 -0.150071466586 TCL: atom 1: phi = -0.526888810989 TCL: Step 2290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2299 TCL: Recalculating forces at 2300 TCL: Center of mass = 2.47658673659 0.15098752081 -0.149118265535 TCL: atom 1: phi = -0.526948992509 TCL: Step 2300: Recalculated 305 forces TIMING: 2300 CPU: 28.9856, 0.013078/step Wall: 66.3222, 0.0253191/step, 0.124486 hours remaining, 15280 kB of memory in use. ENERGY: 2300 3324.7109 2507.7382 382.3053 33.6487 -44641.6613 4101.2760 0.0000 0.0000 9576.0653 -24715.9169 283.8735 -24570.8579 -24579.7346 284.6871 880.7663 -1636.7697 125000.0000 -1738.2006 -1740.2817 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 TCL: Adding atoms prior to reconfiguring forces at 2309 TCL: Recalculating forces at 2310 TCL: Center of mass = 2.4908702732 0.152107746488 -0.145142654872 TCL: atom 1: phi = -0.534571438802 TCL: Step 2310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2319 TCL: Recalculating forces at 2320 TCL: Center of mass = 2.50582430439 0.153287414179 -0.14196543026 TCL: atom 1: phi = -0.539164310809 TCL: Step 2320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2329 TCL: Recalculating forces at 2330 TCL: Center of mass = 2.52113656464 0.154348271987 -0.13774304299 TCL: atom 1: phi = -0.538946103202 TCL: Step 2330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2339 TCL: Recalculating forces at 2340 TCL: Center of mass = 2.53719545276 0.15538991672 -0.13425753058 TCL: atom 1: phi = -0.536299275953 TCL: Step 2340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2349 TCL: Recalculating forces at 2350 TCL: Center of mass = 2.55372662791 0.158137872146 -0.131710415242 TCL: atom 1: phi = -0.541499281247 TCL: Step 2350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2359 TCL: Recalculating forces at 2360 TCL: Center of mass = 2.56924617719 0.160379993639 -0.129287181184 TCL: atom 1: phi = -0.543002723308 TCL: Step 2360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2369 TCL: Recalculating forces at 2370 TCL: Center of mass = 2.58547360645 0.16140031646 -0.128132942894 TCL: atom 1: phi = -0.549193344546 TCL: Step 2370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2379 TCL: Recalculating forces at 2380 TCL: Center of mass = 2.60227549696 0.161017987792 -0.126026235408 TCL: atom 1: phi = -0.561938820413 TCL: Step 2380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2389 TCL: Recalculating forces at 2390 TCL: Center of mass = 2.61739935531 0.16165322724 -0.122573959913 TCL: atom 1: phi = -0.571115644894 TCL: Step 2390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2399 TCL: Recalculating forces at 2400 TCL: Center of mass = 2.63268790727 0.162451491608 -0.120134706475 TCL: atom 1: phi = -0.570155264857 TCL: Step 2400: Recalculated 305 forces TIMING: 2400 CPU: 30.3164, 0.013308/step Wall: 68.8217, 0.0249951/step, 0.122198 hours remaining, 15280 kB of memory in use. ENERGY: 2400 3320.7839 2420.4597 380.2123 36.4498 -44730.5409 4190.4217 0.0000 0.0000 9609.4719 -24772.7416 284.8638 -24626.2322 -24639.5720 285.7943 1352.4161 -1401.8123 125000.0000 -1601.8547 -1597.5465 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 TCL: Adding atoms prior to reconfiguring forces at 2409 TCL: Recalculating forces at 2410 TCL: Center of mass = 2.64778935841 0.163229992008 -0.115331685369 TCL: atom 1: phi = -0.573618023134 TCL: Step 2410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2419 TCL: Recalculating forces at 2420 TCL: Center of mass = 2.66362770603 0.164232836883 -0.111052549178 TCL: atom 1: phi = -0.573680044818 TCL: Step 2420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2429 TCL: Recalculating forces at 2430 TCL: Center of mass = 2.67925926832 0.165052313713 -0.108974392903 TCL: atom 1: phi = -0.571613638139 TCL: Step 2430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2439 TCL: Recalculating forces at 2440 TCL: Center of mass = 2.69250322009 0.166167066973 -0.105417426094 TCL: atom 1: phi = -0.567625759951 TCL: Step 2440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2449 TCL: Recalculating forces at 2450 TCL: Center of mass = 2.70570505722 0.165842576501 -0.103010385054 TCL: atom 1: phi = -0.563705518015 TCL: Step 2450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2459 TCL: Recalculating forces at 2460 TCL: Center of mass = 2.72047820803 0.167192318692 -0.101444472254 TCL: atom 1: phi = -0.554597703921 TCL: Step 2460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2469 TCL: Recalculating forces at 2470 TCL: Center of mass = 2.73533342206 0.167255697815 -0.0994708031904 TCL: atom 1: phi = -0.553689833823 TCL: Step 2470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2479 TCL: Recalculating forces at 2480 TCL: Center of mass = 2.75048070223 0.167823982516 -0.0971114172467 TCL: atom 1: phi = -0.553090506342 TCL: Step 2480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2489 TCL: Recalculating forces at 2490 TCL: Center of mass = 2.76522866617 0.16859743988 -0.0943850874222 TCL: atom 1: phi = -0.546893126748 TCL: Step 2490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2499 TCL: Recalculating forces at 2500 TCL: Center of mass = 2.78104469982 0.169923238994 -0.0893964414843 TCL: atom 1: phi = -0.539772140342 TCL: Step 2500: Recalculated 305 forces TIMING: 2500 CPU: 31.6312, 0.013148/step Wall: 71.3268, 0.0250504/step, 0.121773 hours remaining, 15280 kB of memory in use. ENERGY: 2500 3308.3906 2405.8682 375.0208 49.2508 -44711.3316 4161.8441 0.0000 0.0000 9637.5652 -24773.3921 285.6966 -24629.0699 -24632.6396 286.9793 1443.8036 -1359.8926 125000.0000 -1532.5509 -1531.2336 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 TCL: Adding atoms prior to reconfiguring forces at 2509 TCL: Recalculating forces at 2510 TCL: Center of mass = 2.79769627308 0.171044120262 -0.085895406302 TCL: atom 1: phi = -0.533187144267 TCL: Step 2510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2519 TCL: Recalculating forces at 2520 TCL: Center of mass = 2.81374903592 0.17037554265 -0.0826211086949 TCL: atom 1: phi = -0.525194741115 TCL: Step 2520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2529 TCL: Recalculating forces at 2530 TCL: Center of mass = 2.8276006737 0.168839054063 -0.0808487253842 TCL: atom 1: phi = -0.515315732499 TCL: Step 2530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2539 TCL: Recalculating forces at 2540 TCL: Center of mass = 2.83970703865 0.169156721489 -0.0788000360312 TCL: atom 1: phi = -0.517454423557 TCL: Step 2540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2549 TCL: Recalculating forces at 2550 TCL: Center of mass = 2.85047001004 0.167984780741 -0.0766075912953 TCL: atom 1: phi = -0.522973381203 TCL: Step 2550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2559 TCL: Recalculating forces at 2560 TCL: Center of mass = 2.86092229848 0.164732634299 -0.0771050854645 TCL: atom 1: phi = -0.527448061348 TCL: Step 2560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2569 TCL: Recalculating forces at 2570 TCL: Center of mass = 2.87429172191 0.162555811228 -0.0773896535443 TCL: atom 1: phi = -0.527197290288 TCL: Step 2570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2579 TCL: Recalculating forces at 2580 TCL: Center of mass = 2.88812394393 0.160672749983 -0.0781313348814 TCL: atom 1: phi = -0.530270647596 TCL: Step 2580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2589 TCL: Recalculating forces at 2590 TCL: Center of mass = 2.90205598785 0.160030556705 -0.0768892344469 TCL: atom 1: phi = -0.528846533635 TCL: Step 2590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2599 TCL: Recalculating forces at 2600 TCL: Center of mass = 2.91737193832 0.161797071046 -0.0754672314811 TCL: atom 1: phi = -0.525536361117 TCL: Step 2600: Recalculated 305 forces TIMING: 2600 CPU: 32.957, 0.013258/step Wall: 73.8335, 0.0250669/step, 0.121157 hours remaining, 15280 kB of memory in use. ENERGY: 2600 3290.9026 2460.3145 378.5606 38.8026 -44579.6737 4032.6343 0.0000 0.0000 9628.8513 -24749.6079 285.4383 -24606.1705 -24609.0827 284.9058 1071.1839 -1854.2319 125000.0000 -1664.9305 -1664.1382 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 TCL: Adding atoms prior to reconfiguring forces at 2609 TCL: Recalculating forces at 2610 TCL: Center of mass = 2.93207862753 0.163560275941 -0.0733708636468 TCL: atom 1: phi = -0.518516777928 TCL: Step 2610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2619 TCL: Recalculating forces at 2620 TCL: Center of mass = 2.94749829592 0.164100632039 -0.0721614543524 TCL: atom 1: phi = -0.522106513353 TCL: Step 2620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2629 TCL: Recalculating forces at 2630 TCL: Center of mass = 2.96176940882 0.164442324109 -0.0717618742424 TCL: atom 1: phi = -0.527018588646 TCL: Step 2630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2639 TCL: Recalculating forces at 2640 TCL: Center of mass = 2.97455591738 0.164136268954 -0.0722779139558 TCL: atom 1: phi = -0.527904097099 TCL: Step 2640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2649 TCL: Recalculating forces at 2650 TCL: Center of mass = 2.98906558921 0.16339471751 -0.076435435212 TCL: atom 1: phi = -0.525601389179 TCL: Step 2650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2659 TCL: Recalculating forces at 2660 TCL: Center of mass = 3.00434088283 0.163743014148 -0.0795275784053 TCL: atom 1: phi = -0.519353465962 TCL: Step 2660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2669 TCL: Recalculating forces at 2670 TCL: Center of mass = 3.01953951473 0.164177245949 -0.0840135319587 TCL: atom 1: phi = -0.50813890726 TCL: Step 2670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2679 TCL: Recalculating forces at 2680 TCL: Center of mass = 3.03575277965 0.16528078354 -0.0872162522875 TCL: atom 1: phi = -0.492101153923 TCL: Step 2680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2689 TCL: Recalculating forces at 2690 TCL: Center of mass = 3.05123613381 0.165995347806 -0.0910292256653 TCL: atom 1: phi = -0.480972783369 TCL: Step 2690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2699 TCL: Recalculating forces at 2700 TCL: Center of mass = 3.06691799628 0.167516193848 -0.0944277225663 TCL: atom 1: phi = -0.474587580965 TCL: Step 2700: Recalculated 305 forces TIMING: 2700 CPU: 34.2638, 0.013068/step Wall: 76.3667, 0.0253326/step, 0.121737 hours remaining, 15280 kB of memory in use. ENERGY: 2700 3302.1447 2459.6114 365.2552 31.3075 -44616.1181 3988.6301 0.0000 0.0000 9715.8966 -24753.2726 288.0187 -24610.3560 -24611.5107 285.3511 617.7812 -2206.5938 125000.0000 -1842.1279 -1844.5997 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 TCL: Adding atoms prior to reconfiguring forces at 2709 TCL: Recalculating forces at 2710 TCL: Center of mass = 3.08289455738 0.17034359329 -0.0977707636104 TCL: atom 1: phi = -0.483612273626 TCL: Step 2710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2719 TCL: Recalculating forces at 2720 TCL: Center of mass = 3.09549261906 0.172526524725 -0.101703589877 TCL: atom 1: phi = -0.491427293892 TCL: Step 2720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2729 TCL: Recalculating forces at 2730 TCL: Center of mass = 3.1072436024 0.17461164969 -0.104462379276 TCL: atom 1: phi = -0.484614244966 TCL: Step 2730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2739 TCL: Recalculating forces at 2740 TCL: Center of mass = 3.11768866537 0.17623817731 -0.107719350833 TCL: atom 1: phi = -0.4772015979 TCL: Step 2740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2749 TCL: Recalculating forces at 2750 TCL: Center of mass = 3.12769511314 0.177095401172 -0.109360237846 TCL: atom 1: phi = -0.480768835136 TCL: Step 2750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2759 TCL: Recalculating forces at 2760 TCL: Center of mass = 3.13796126668 0.177396952868 -0.113034868203 TCL: atom 1: phi = -0.479827690873 TCL: Step 2760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2769 TCL: Recalculating forces at 2770 TCL: Center of mass = 3.14793127463 0.178529070159 -0.116366502418 TCL: atom 1: phi = -0.472303805496 TCL: Step 2770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2779 TCL: Recalculating forces at 2780 TCL: Center of mass = 3.15762514087 0.179972999936 -0.118953451727 TCL: atom 1: phi = -0.472520062259 TCL: Step 2780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2789 TCL: Recalculating forces at 2790 TCL: Center of mass = 3.16801628523 0.180231086719 -0.120339320241 TCL: atom 1: phi = -0.47922612837 TCL: Step 2790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2799 TCL: Recalculating forces at 2800 TCL: Center of mass = 3.17890269014 0.179808610511 -0.120478320075 TCL: atom 1: phi = -0.478797383657 TCL: Step 2800: Recalculated 305 forces TIMING: 2800 CPU: 35.5636, 0.012998/step Wall: 78.8633, 0.0249661/step, 0.119283 hours remaining, 15280 kB of memory in use. ENERGY: 2800 3343.3588 2395.2845 394.2878 38.7171 -44522.1485 4029.3804 0.0000 0.0000 9570.9200 -24750.1999 283.7210 -24605.2360 -24614.1262 286.3299 591.3583 -1833.6826 125000.0000 -1669.0564 -1665.7741 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 TCL: Adding atoms prior to reconfiguring forces at 2809 TCL: Recalculating forces at 2810 TCL: Center of mass = 3.18976881478 0.179894609268 -0.121980225057 TCL: atom 1: phi = -0.481352101512 TCL: Step 2810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2819 TCL: Recalculating forces at 2820 TCL: Center of mass = 3.20084516301 0.177934787834 -0.122345926674 TCL: atom 1: phi = -0.487017614647 TCL: Step 2820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2829 TCL: Recalculating forces at 2830 TCL: Center of mass = 3.21134346046 0.175831810149 -0.124013645738 TCL: atom 1: phi = -0.493031429007 TCL: Step 2830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2839 TCL: Recalculating forces at 2840 TCL: Center of mass = 3.22385845088 0.172706243517 -0.125001560571 TCL: atom 1: phi = -0.491093725435 TCL: Step 2840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2849 TCL: Recalculating forces at 2850 TCL: Center of mass = 3.23685886364 0.169940871726 -0.125278695551 TCL: atom 1: phi = -0.482452463597 TCL: Step 2850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2859 TCL: Recalculating forces at 2860 TCL: Center of mass = 3.24891083182 0.167942137996 -0.125397272034 TCL: atom 1: phi = -0.464494232525 TCL: Step 2860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2869 TCL: Recalculating forces at 2870 TCL: Center of mass = 3.26194244076 0.16517510404 -0.125828124774 TCL: atom 1: phi = -0.454772812354 TCL: Step 2870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2879 TCL: Recalculating forces at 2880 TCL: Center of mass = 3.27461906122 0.162074017164 -0.12476560797 TCL: atom 1: phi = -0.455103770197 TCL: Step 2880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2889 TCL: Recalculating forces at 2890 TCL: Center of mass = 3.28832806665 0.158526295389 -0.123108267981 TCL: atom 1: phi = -0.452869443146 TCL: Step 2890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2899 TCL: Recalculating forces at 2900 TCL: Center of mass = 3.30013128543 0.157316453067 -0.122154645908 TCL: atom 1: phi = -0.449686611528 TCL: Step 2900: Recalculated 305 forces TIMING: 2900 CPU: 36.8774, 0.013138/step Wall: 81.3391, 0.0247573/step, 0.117597 hours remaining, 15280 kB of memory in use. ENERGY: 2900 3290.3601 2435.6523 374.9842 45.5927 -44495.6157 4064.9744 0.0000 0.0000 9539.0523 -24744.9998 282.7763 -24601.7882 -24604.5138 284.4877 1011.3765 -1364.1724 125000.0000 -1641.3501 -1642.8645 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 TCL: Adding atoms prior to reconfiguring forces at 2909 TCL: Recalculating forces at 2910 TCL: Center of mass = 3.30991422632 0.155262985761 -0.121988143676 TCL: atom 1: phi = -0.438256954102 TCL: Step 2910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2919 TCL: Recalculating forces at 2920 TCL: Center of mass = 3.32052477374 0.152014435198 -0.121101129917 TCL: atom 1: phi = -0.428478251737 TCL: Step 2920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2929 TCL: Recalculating forces at 2930 TCL: Center of mass = 3.33199692367 0.149791982177 -0.11986692554 TCL: atom 1: phi = -0.419517487185 TCL: Step 2930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2939 TCL: Recalculating forces at 2940 TCL: Center of mass = 3.34356377022 0.146989990976 -0.118813699907 TCL: atom 1: phi = -0.418897572913 TCL: Step 2940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2949 TCL: Recalculating forces at 2950 TCL: Center of mass = 3.35571165442 0.146473514613 -0.117969233623 TCL: atom 1: phi = -0.421303871308 TCL: Step 2950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2959 TCL: Recalculating forces at 2960 TCL: Center of mass = 3.36901166221 0.145207588041 -0.116554130942 TCL: atom 1: phi = -0.430523918013 TCL: Step 2960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2969 TCL: Recalculating forces at 2970 TCL: Center of mass = 3.38249313045 0.14543235017 -0.114529370496 TCL: atom 1: phi = -0.439363927212 TCL: Step 2970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2979 TCL: Recalculating forces at 2980 TCL: Center of mass = 3.39544309091 0.146788243079 -0.11257029945 TCL: atom 1: phi = -0.44594458483 TCL: Step 2980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2989 TCL: Recalculating forces at 2990 TCL: Center of mass = 3.40766265908 0.146905703618 -0.111127496023 TCL: atom 1: phi = -0.447576799166 TCL: Step 2990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 2999 TCL: Recalculating forces at 3000 TCL: Center of mass = 3.41865318908 0.14779818628 -0.10963391137 TCL: atom 1: phi = -0.449374491103 TCL: Step 3000: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES TIMING: 3000 CPU: 38.2012, 0.013238/step Wall: 83.8853, 0.0254621/step, 0.120238 hours remaining, 15280 kB of memory 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 3306.0180 2437.5373 371.0940 41.5170 -44525.1139 4041.9872 0.0000 0.0000 9595.4859 -24731.4746 284.4492 -24588.4452 -24591.2730 284.5602 815.9532 -1843.4249 125000.0000 -1582.8520 -1588.0439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 3009 TCL: Recalculating forces at 3010 TCL: Center of mass = 3.4311699417 0.148385105948 -0.106085864323 TCL: atom 1: phi = -0.450973548183 TCL: Step 3010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3019 TCL: Recalculating forces at 3020 TCL: Center of mass = 3.44390256693 0.149497475631 -0.102367183105 TCL: atom 1: phi = -0.444645986506 TCL: Step 3020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3029 TCL: Recalculating forces at 3030 TCL: Center of mass = 3.4548859051 0.151616190688 -0.0979195842861 TCL: atom 1: phi = -0.438047663657 TCL: Step 3030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3039 TCL: Recalculating forces at 3040 TCL: Center of mass = 3.46667782892 0.153285506807 -0.0939994274115 TCL: atom 1: phi = -0.434080382536 TCL: Step 3040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3049 TCL: Recalculating forces at 3050 TCL: Center of mass = 3.47682235964 0.154967923088 -0.0900391129474 TCL: atom 1: phi = -0.429392805262 TCL: Step 3050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3059 TCL: Recalculating forces at 3060 TCL: Center of mass = 3.48624322372 0.154168345351 -0.0863043930383 TCL: atom 1: phi = -0.423790803017 TCL: Step 3060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3069 TCL: Recalculating forces at 3070 TCL: Center of mass = 3.49588924486 0.152962337287 -0.0831687781174 TCL: atom 1: phi = -0.421716405833 TCL: Step 3070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3079 TCL: Recalculating forces at 3080 TCL: Center of mass = 3.50481801488 0.15099669104 -0.0796257713083 TCL: atom 1: phi = -0.414974512466 TCL: Step 3080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3089 TCL: Recalculating forces at 3090 TCL: Center of mass = 3.51345960699 0.149473277352 -0.0762024517946 TCL: atom 1: phi = -0.412798750907 TCL: Step 3090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3099 TCL: Recalculating forces at 3100 TCL: Center of mass = 3.52249629023 0.14857432671 -0.072951026945 TCL: atom 1: phi = -0.40867586425 TCL: Step 3100: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 3100 WRITING COORDINATES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART COORDINATES TIMING: 3100 CPU: 39.499, 0.012978/step Wall: 86.4003, 0.0251501/step, 0.118066 hours remaining, 15280 kB of memory in use. ENERGY: 3100 3344.8153 2420.5559 375.8889 31.0853 -44437.2231 3942.3497 0.0000 0.0000 9553.2593 -24769.2689 283.1975 -24625.3226 -24631.2608 283.5935 485.1129 -2010.6959 125000.0000 -1756.6704 -1756.4475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100 WRITING VELOCITIES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 3109 TCL: Recalculating forces at 3110 TCL: Center of mass = 3.5318834738 0.147181415079 -0.0691791549419 TCL: atom 1: phi = -0.410849887159 TCL: Step 3110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3119 TCL: Recalculating forces at 3120 TCL: Center of mass = 3.54087762173 0.145080222589 -0.0641446266585 TCL: atom 1: phi = -0.410287970614 TCL: Step 3120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3129 TCL: Recalculating forces at 3130 TCL: Center of mass = 3.55106549652 0.142970211152 -0.0597366975397 TCL: atom 1: phi = -0.409966032452 TCL: Step 3130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3139 TCL: Recalculating forces at 3140 TCL: Center of mass = 3.56261041205 0.141555826527 -0.0554200036931 TCL: atom 1: phi = -0.411075611281 TCL: Step 3140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3149 TCL: Recalculating forces at 3150 TCL: Center of mass = 3.57475088317 0.141143654153 -0.0512890272293 TCL: atom 1: phi = -0.415347523349 TCL: Step 3150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3159 TCL: Recalculating forces at 3160 TCL: Center of mass = 3.58692097943 0.140929043207 -0.0486595542146 TCL: atom 1: phi = -0.417258115639 TCL: Step 3160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3169 TCL: Recalculating forces at 3170 TCL: Center of mass = 3.59692014652 0.140945947465 -0.0470151204197 TCL: atom 1: phi = -0.421830109718 TCL: Step 3170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3179 TCL: Recalculating forces at 3180 TCL: Center of mass = 3.60548982505 0.141559756196 -0.0474730294004 TCL: atom 1: phi = -0.4280446512 TCL: Step 3180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3189 TCL: Recalculating forces at 3190 TCL: Center of mass = 3.61394814355 0.142479461073 -0.0498632921327 TCL: atom 1: phi = -0.428982494761 TCL: Step 3190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3199 TCL: Recalculating forces at 3200 TCL: Center of mass = 3.62194516687 0.14308371533 -0.0533332919843 TCL: atom 1: phi = -0.42942786833 TCL: Step 3200: Recalculated 305 forces TIMING: 3200 CPU: 40.8088, 0.013098/step Wall: 89.1878, 0.0278754/step, 0.130085 hours remaining, 15280 kB of memory in use. ENERGY: 3200 3298.5638 2483.2123 384.9988 39.8673 -44603.6567 4021.1986 0.0000 0.0000 9636.5418 -24739.2741 285.6663 -24597.3614 -24596.5310 285.0928 761.5925 -1628.6982 125000.0000 -1862.5606 -1859.5444 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 TCL: Adding atoms prior to reconfiguring forces at 3209 TCL: Recalculating forces at 3210 TCL: Center of mass = 3.6289832099 0.142919726832 -0.0566143341755 TCL: atom 1: phi = -0.431251991917 TCL: Step 3210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3219 TCL: Recalculating forces at 3220 TCL: Center of mass = 3.63552402716 0.14066759136 -0.0579830699748 TCL: atom 1: phi = -0.438503568803 TCL: Step 3220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3229 TCL: Recalculating forces at 3230 TCL: Center of mass = 3.64255418149 0.137245882935 -0.0596114455895 TCL: atom 1: phi = -0.442052612751 TCL: Step 3230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3239 TCL: Recalculating forces at 3240 TCL: Center of mass = 3.6503998093 0.133828995389 -0.0615418107006 TCL: atom 1: phi = -0.447474910662 TCL: Step 3240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3249 TCL: Recalculating forces at 3250 TCL: Center of mass = 3.65924160287 0.128877376338 -0.0623638437782 TCL: atom 1: phi = -0.45412503511 TCL: Step 3250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3259 TCL: Recalculating forces at 3260 TCL: Center of mass = 3.66829703901 0.121570908974 -0.0633128047837 TCL: atom 1: phi = -0.460332395501 TCL: Step 3260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3269 TCL: Recalculating forces at 3270 TCL: Center of mass = 3.67808842529 0.115470613269 -0.0634941622871 TCL: atom 1: phi = -0.454845228659 TCL: Step 3270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3279 TCL: Recalculating forces at 3280 TCL: Center of mass = 3.68750887438 0.11095988001 -0.0647259472289 TCL: atom 1: phi = -0.452853853519 TCL: Step 3280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3289 TCL: Recalculating forces at 3290 TCL: Center of mass = 3.6979144153 0.107864062336 -0.0644888906697 TCL: atom 1: phi = -0.458977905267 TCL: Step 3290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3299 TCL: Recalculating forces at 3300 TCL: Center of mass = 3.70731192282 0.104195615756 -0.0642414696643 TCL: atom 1: phi = -0.460466851642 TCL: Step 3300: Recalculated 305 forces TIMING: 3300 CPU: 42.1216, 0.013128/step Wall: 91.8582, 0.0267037/step, 0.123875 hours remaining, 15280 kB of memory in use. ENERGY: 3300 3342.5133 2490.8881 373.4510 38.9505 -44595.4677 4098.0544 0.0000 0.0000 9540.6516 -24710.9587 282.8237 -24567.1933 -24572.3277 285.9055 727.3579 -1586.4482 125000.0000 -1692.7051 -1693.1878 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 TCL: Adding atoms prior to reconfiguring forces at 3309 TCL: Recalculating forces at 3310 TCL: Center of mass = 3.71464063101 0.100682706987 -0.0666346976588 TCL: atom 1: phi = -0.458154072767 TCL: Step 3310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3319 TCL: Recalculating forces at 3320 TCL: Center of mass = 3.72138368187 0.0969291104679 -0.0677735807984 TCL: atom 1: phi = -0.451689332777 TCL: Step 3320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3329 TCL: Recalculating forces at 3330 TCL: Center of mass = 3.72795176996 0.0931268459044 -0.0688167419428 TCL: atom 1: phi = -0.443106142965 TCL: Step 3330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3339 TCL: Recalculating forces at 3340 TCL: Center of mass = 3.73514192905 0.090683524 -0.0680536050794 TCL: atom 1: phi = -0.435553665038 TCL: Step 3340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3349 TCL: Recalculating forces at 3350 TCL: Center of mass = 3.74270533627 0.0889044907046 -0.0668689316106 TCL: atom 1: phi = -0.436053715257 TCL: Step 3350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3359 TCL: Recalculating forces at 3360 TCL: Center of mass = 3.75047840683 0.0867648677605 -0.0664702194428 TCL: atom 1: phi = -0.436069875941 TCL: Step 3360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3369 TCL: Recalculating forces at 3370 TCL: Center of mass = 3.75980922014 0.0844802016119 -0.0645729005249 TCL: atom 1: phi = -0.426917980712 TCL: Step 3370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3379 TCL: Recalculating forces at 3380 TCL: Center of mass = 3.77009629481 0.0808409585341 -0.0611096853462 TCL: atom 1: phi = -0.42020229367 TCL: Step 3380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3389 TCL: Recalculating forces at 3390 TCL: Center of mass = 3.77804316968 0.0781073815677 -0.0584030424088 TCL: atom 1: phi = -0.419780479769 TCL: Step 3390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3399 TCL: Recalculating forces at 3400 TCL: Center of mass = 3.78493685996 0.0764537211671 -0.0550063544291 TCL: atom 1: phi = -0.413031474577 TCL: Step 3400: Recalculated 305 forces TIMING: 3400 CPU: 43.4374, 0.013158/step Wall: 94.5054, 0.0264722/step, 0.122066 hours remaining, 15280 kB of memory in use. ENERGY: 3400 3289.3814 2400.4719 383.1621 45.9581 -44370.6800 3901.3447 0.0000 0.0000 9641.5211 -24708.8407 285.8139 -24568.0459 -24563.6511 284.1434 155.3444 -2028.5392 125000.0000 -1754.1495 -1748.6091 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 TCL: Adding atoms prior to reconfiguring forces at 3409 TCL: Recalculating forces at 3410 TCL: Center of mass = 3.79332583036 0.0747223745002 -0.0514536159074 TCL: atom 1: phi = -0.41139784407 TCL: Step 3410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3419 TCL: Recalculating forces at 3420 TCL: Center of mass = 3.80293669071 0.0743245784835 -0.0496586156013 TCL: atom 1: phi = -0.417759567666 TCL: Step 3420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3429 TCL: Recalculating forces at 3430 TCL: Center of mass = 3.81193130762 0.0755429019152 -0.0482943510991 TCL: atom 1: phi = -0.415191482451 TCL: Step 3430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3439 TCL: Recalculating forces at 3440 TCL: Center of mass = 3.81930352227 0.0765585239682 -0.047787815039 TCL: atom 1: phi = -0.410521016631 TCL: Step 3440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3449 TCL: Recalculating forces at 3450 TCL: Center of mass = 3.82767147151 0.0786343443759 -0.0494574185671 TCL: atom 1: phi = -0.414711863684 TCL: Step 3450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3459 TCL: Recalculating forces at 3460 TCL: Center of mass = 3.83597017839 0.079469073822 -0.0498643020925 TCL: atom 1: phi = -0.422031362173 TCL: Step 3460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3469 TCL: Recalculating forces at 3470 TCL: Center of mass = 3.84271508267 0.0788647693475 -0.0496086003228 TCL: atom 1: phi = -0.42109314241 TCL: Step 3470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3479 TCL: Recalculating forces at 3480 TCL: Center of mass = 3.84865532695 0.076898203989 -0.0489122486022 TCL: atom 1: phi = -0.425794136735 TCL: Step 3480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3489 TCL: Recalculating forces at 3490 TCL: Center of mass = 3.85433399339 0.0745622929352 -0.0491456334084 TCL: atom 1: phi = -0.430177590412 TCL: Step 3490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3499 TCL: Recalculating forces at 3500 TCL: Center of mass = 3.86131870176 0.071284898994 -0.050380699852 TCL: atom 1: phi = -0.430658070607 TCL: Step 3500: Recalculated 305 forces TIMING: 3500 CPU: 44.7502, 0.013128/step Wall: 97.1048, 0.0259936/step, 0.119137 hours remaining, 15280 kB of memory in use. ENERGY: 3500 3344.2745 2400.6410 384.2841 32.7762 -44646.9097 4184.8460 0.0000 0.0000 9569.1440 -24730.9440 283.6684 -24588.6354 -24589.9755 284.6349 821.1587 -1353.1573 125000.0000 -1716.7845 -1714.1247 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 TCL: Adding atoms prior to reconfiguring forces at 3509 TCL: Recalculating forces at 3510 TCL: Center of mass = 3.86907476173 0.0665109354073 -0.0498917007634 TCL: atom 1: phi = -0.426466688707 TCL: Step 3510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3519 TCL: Recalculating forces at 3520 TCL: Center of mass = 3.8766388952 0.0615695193567 -0.0500420431557 TCL: atom 1: phi = -0.427976196714 TCL: Step 3520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3529 TCL: Recalculating forces at 3530 TCL: Center of mass = 3.88316244428 0.0581297604718 -0.0509494027128 TCL: atom 1: phi = -0.430643138488 TCL: Step 3530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3539 TCL: Recalculating forces at 3540 TCL: Center of mass = 3.89052147983 0.0548910878074 -0.0521692490151 TCL: atom 1: phi = -0.431038516652 TCL: Step 3540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3549 TCL: Recalculating forces at 3550 TCL: Center of mass = 3.90090052102 0.0510341933102 -0.0521826556384 TCL: atom 1: phi = -0.425555136496 TCL: Step 3550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3559 TCL: Recalculating forces at 3560 TCL: Center of mass = 3.91115202196 0.0474219847936 -0.0523486428352 TCL: atom 1: phi = -0.425021445382 TCL: Step 3560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3569 TCL: Recalculating forces at 3570 TCL: Center of mass = 3.92093693812 0.0436582847717 -0.0521087003913 TCL: atom 1: phi = -0.424558314977 TCL: Step 3570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3579 TCL: Recalculating forces at 3580 TCL: Center of mass = 3.93013228871 0.04010158842 -0.0496757901409 TCL: atom 1: phi = -0.419791562319 TCL: Step 3580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3589 TCL: Recalculating forces at 3590 TCL: Center of mass = 3.9415716526 0.0374203019368 -0.0479486100056 TCL: atom 1: phi = -0.416040113662 TCL: Step 3590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3599 TCL: Recalculating forces at 3600 TCL: Center of mass = 3.95320815806 0.035104564964 -0.0451714883013 TCL: atom 1: phi = -0.417993949988 TCL: Step 3600: Recalculated 305 forces TIMING: 3600 CPU: 46.069, 0.013188/step Wall: 99.7136, 0.0260885/step, 0.118848 hours remaining, 15280 kB of memory in use. ENERGY: 3600 3315.3393 2472.0802 388.0275 40.5796 -44672.6731 4075.0915 0.0000 0.0000 9648.7033 -24732.8518 286.0268 -24592.3679 -24586.6455 285.6735 509.4495 -1558.7941 125000.0000 -1493.4981 -1495.7539 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 TCL: Adding atoms prior to reconfiguring forces at 3609 TCL: Recalculating forces at 3610 TCL: Center of mass = 3.96398121137 0.0330125156862 -0.0429620335006 TCL: atom 1: phi = -0.422277215037 TCL: Step 3610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3619 TCL: Recalculating forces at 3620 TCL: Center of mass = 3.97426801207 0.030933177397 -0.0416807451121 TCL: atom 1: phi = -0.418353629766 TCL: Step 3620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3629 TCL: Recalculating forces at 3630 TCL: Center of mass = 3.98678550848 0.0285878070575 -0.0405874044485 TCL: atom 1: phi = -0.423149408304 TCL: Step 3630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3639 TCL: Recalculating forces at 3640 TCL: Center of mass = 3.99909423486 0.0256650924973 -0.0413528911762 TCL: atom 1: phi = -0.424532347694 TCL: Step 3640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3649 TCL: Recalculating forces at 3650 TCL: Center of mass = 4.01016764205 0.0222415847419 -0.0418320253507 TCL: atom 1: phi = -0.424297854388 TCL: Step 3650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3659 TCL: Recalculating forces at 3660 TCL: Center of mass = 4.02375378232 0.0187464302575 -0.0428429625569 TCL: atom 1: phi = -0.424706814218 TCL: Step 3660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3669 TCL: Recalculating forces at 3670 TCL: Center of mass = 4.03652067761 0.0169874894287 -0.0454431992164 TCL: atom 1: phi = -0.426624084914 TCL: Step 3670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3679 TCL: Recalculating forces at 3680 TCL: Center of mass = 4.04946984181 0.014454258269 -0.0473143376529 TCL: atom 1: phi = -0.419425731479 TCL: Step 3680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3689 TCL: Recalculating forces at 3690 TCL: Center of mass = 4.06256077818 0.0123704286788 -0.0488672309091 TCL: atom 1: phi = -0.418037751233 TCL: Step 3690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3699 TCL: Recalculating forces at 3700 TCL: Center of mass = 4.07538060786 0.0122115747317 -0.0497413597055 TCL: atom 1: phi = -0.418616024124 TCL: Step 3700: Recalculated 305 forces TIMING: 3700 CPU: 47.3888, 0.013198/step Wall: 102.368, 0.0265481/step, 0.120204 hours remaining, 15280 kB of memory in use. ENERGY: 3700 3350.7593 2434.7816 391.6901 40.1925 -44633.4687 4111.3397 0.0000 0.0000 9617.5936 -24687.1119 285.1046 -24544.1573 -24547.6311 286.2692 523.9501 -1653.3402 125000.0000 -1681.1620 -1678.8486 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 TCL: Adding atoms prior to reconfiguring forces at 3709 TCL: Recalculating forces at 3710 TCL: Center of mass = 4.08870400526 0.0128750834698 -0.0495997995425 TCL: atom 1: phi = -0.408445349957 TCL: Step 3710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3719 TCL: Recalculating forces at 3720 TCL: Center of mass = 4.10143635289 0.0113113369203 -0.0488987569131 TCL: atom 1: phi = -0.395452737149 TCL: Step 3720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3729 TCL: Recalculating forces at 3730 TCL: Center of mass = 4.11675574019 0.0108006878892 -0.0475099330829 TCL: atom 1: phi = -0.391150052553 TCL: Step 3730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3739 TCL: Recalculating forces at 3740 TCL: Center of mass = 4.13107417538 0.0104315292603 -0.0459175412657 TCL: atom 1: phi = -0.388727734133 TCL: Step 3740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3749 TCL: Recalculating forces at 3750 TCL: Center of mass = 4.14239039199 0.00944858165262 -0.0448588527283 TCL: atom 1: phi = -0.373917555506 TCL: Step 3750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3759 TCL: Recalculating forces at 3760 TCL: Center of mass = 4.15424080137 0.00687521372274 -0.0448242044429 TCL: atom 1: phi = -0.378177231658 TCL: Step 3760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3769 TCL: Recalculating forces at 3770 TCL: Center of mass = 4.16448942456 0.00193097515283 -0.0452747259805 TCL: atom 1: phi = -0.383623289471 TCL: Step 3770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3779 TCL: Recalculating forces at 3780 TCL: Center of mass = 4.17396593848 -0.00114422451556 -0.0466819950869 TCL: atom 1: phi = -0.386450949006 TCL: Step 3780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3789 TCL: Recalculating forces at 3790 TCL: Center of mass = 4.18374229853 -0.00548872907032 -0.0482155043692 TCL: atom 1: phi = -0.384933128972 TCL: Step 3790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3799 TCL: Recalculating forces at 3800 TCL: Center of mass = 4.19305192609 -0.00953097082148 -0.049049645394 TCL: atom 1: phi = -0.392917271183 TCL: Step 3800: Recalculated 305 forces TIMING: 3800 CPU: 48.7146, 0.013258/step Wall: 104.997, 0.0262835/step, 0.118276 hours remaining, 15288 kB of memory in use. ENERGY: 3800 3343.0295 2490.3189 392.4407 37.7190 -44775.6104 4143.9746 0.0000 0.0000 9681.1772 -24686.9505 286.9895 -24546.9330 -24538.5177 285.7512 435.7833 -1659.2060 125000.0000 -1580.2441 -1576.8039 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 TCL: Adding atoms prior to reconfiguring forces at 3809 TCL: Recalculating forces at 3810 TCL: Center of mass = 4.20390934672 -0.0118179338221 -0.0467525459634 TCL: atom 1: phi = -0.396175334767 TCL: Step 3810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3819 TCL: Recalculating forces at 3820 TCL: Center of mass = 4.21511978946 -0.01404146512 -0.0465456266224 TCL: atom 1: phi = -0.398060113069 TCL: Step 3820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3829 TCL: Recalculating forces at 3830 TCL: Center of mass = 4.22709851609 -0.0149627897494 -0.0460313296328 TCL: atom 1: phi = -0.39922855617 TCL: Step 3830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3839 TCL: Recalculating forces at 3840 TCL: Center of mass = 4.23958763686 -0.0156327247615 -0.0449736191275 TCL: atom 1: phi = -0.401799661605 TCL: Step 3840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3849 TCL: Recalculating forces at 3850 TCL: Center of mass = 4.25179746705 -0.017007071998 -0.0441226859609 TCL: atom 1: phi = -0.401270592996 TCL: Step 3850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3859 TCL: Recalculating forces at 3860 TCL: Center of mass = 4.26405952402 -0.0176953152078 -0.0434668233647 TCL: atom 1: phi = -0.396709235293 TCL: Step 3860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3869 TCL: Recalculating forces at 3870 TCL: Center of mass = 4.27723629472 -0.0198596234671 -0.0434631105356 TCL: atom 1: phi = -0.395686224986 TCL: Step 3870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3879 TCL: Recalculating forces at 3880 TCL: Center of mass = 4.28868983526 -0.0233639688636 -0.0433042974463 TCL: atom 1: phi = -0.389983088535 TCL: Step 3880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3889 TCL: Recalculating forces at 3890 TCL: Center of mass = 4.30021427879 -0.027709762306 -0.0448630328546 TCL: atom 1: phi = -0.388205488545 TCL: Step 3890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3899 TCL: Recalculating forces at 3900 TCL: Center of mass = 4.31176979722 -0.0344158496002 -0.0455107170085 TCL: atom 1: phi = -0.382608386605 TCL: Step 3900: Recalculated 305 forces TIMING: 3900 CPU: 50.0394, 0.013248/step Wall: 107.66, 0.0266337/step, 0.119112 hours remaining, 15288 kB of memory in use. ENERGY: 3900 3337.0866 2488.7737 374.1285 42.5492 -44721.6386 4128.1912 0.0000 0.0000 9675.4286 -24675.4809 286.8191 -24535.2415 -24528.1403 287.5287 586.9045 -1459.4657 125000.0000 -1430.0853 -1427.5249 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 TCL: Adding atoms prior to reconfiguring forces at 3909 TCL: Recalculating forces at 3910 TCL: Center of mass = 4.3233295658 -0.0408921728749 -0.0454086184056 TCL: atom 1: phi = -0.379841076563 TCL: Step 3910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3919 TCL: Recalculating forces at 3920 TCL: Center of mass = 4.33474422341 -0.0463581188905 -0.0470675877538 TCL: atom 1: phi = -0.372884945948 TCL: Step 3920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3929 TCL: Recalculating forces at 3930 TCL: Center of mass = 4.34443858952 -0.0507089463828 -0.049048613124 TCL: atom 1: phi = -0.376619152391 TCL: Step 3930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3939 TCL: Recalculating forces at 3940 TCL: Center of mass = 4.35512632174 -0.0548085331717 -0.0503272131864 TCL: atom 1: phi = -0.378004845319 TCL: Step 3940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3949 TCL: Recalculating forces at 3950 TCL: Center of mass = 4.36654116649 -0.0588765155659 -0.0520193432937 TCL: atom 1: phi = -0.3736657615 TCL: Step 3950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3959 TCL: Recalculating forces at 3960 TCL: Center of mass = 4.37947463913 -0.0613196320199 -0.0529527267228 TCL: atom 1: phi = -0.369214846597 TCL: Step 3960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3969 TCL: Recalculating forces at 3970 TCL: Center of mass = 4.39200030308 -0.0621728194135 -0.0561124408528 TCL: atom 1: phi = -0.369418654275 TCL: Step 3970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3979 TCL: Recalculating forces at 3980 TCL: Center of mass = 4.40309086277 -0.0628288180223 -0.0607975846352 TCL: atom 1: phi = -0.374101136759 TCL: Step 3980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3989 TCL: Recalculating forces at 3990 TCL: Center of mass = 4.41329837725 -0.0633713446832 -0.0643293659011 TCL: atom 1: phi = -0.3682802996 TCL: Step 3990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 3999 TCL: Recalculating forces at 4000 TCL: Center of mass = 4.42364201924 -0.0632207135888 -0.0671454062104 TCL: atom 1: phi = -0.370873562902 TCL: Step 4000: Recalculated 305 forces TIMING: 4000 CPU: 51.3582, 0.013188/step Wall: 110.181, 0.0252086/step, 0.112038 hours remaining, 15324 kB of memory 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 3343.4109 2496.9357 387.2205 40.0622 -44603.6050 4119.6488 0.0000 0.0000 9553.3145 -24663.0123 283.1991 -24522.1140 -24517.3663 286.1254 496.0079 -1746.1135 125000.0000 -1356.6456 -1354.4422 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 TCL: Adding atoms prior to reconfiguring forces at 4009 TCL: Recalculating forces at 4010 TCL: Center of mass = 4.43489433073 -0.063095959991 -0.0684764695307 TCL: atom 1: phi = -0.364285021665 TCL: Step 4010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4019 TCL: Recalculating forces at 4020 TCL: Center of mass = 4.4451250874 -0.0631011888469 -0.0692975110271 TCL: atom 1: phi = -0.355168429756 TCL: Step 4020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4029 TCL: Recalculating forces at 4030 TCL: Center of mass = 4.45714722981 -0.0639165049484 -0.0680508285019 TCL: atom 1: phi = -0.347050218606 TCL: Step 4030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4039 TCL: Recalculating forces at 4040 TCL: Center of mass = 4.47030433003 -0.0648115450566 -0.0670710355005 TCL: atom 1: phi = -0.354109564696 TCL: Step 4040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4049 TCL: Recalculating forces at 4050 TCL: Center of mass = 4.48463058938 -0.0665012697361 -0.0662331013521 TCL: atom 1: phi = -0.352660061351 TCL: Step 4050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4059 TCL: Recalculating forces at 4060 TCL: Center of mass = 4.49847106873 -0.0682306101625 -0.0662326481988 TCL: atom 1: phi = -0.352804848772 TCL: Step 4060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4069 TCL: Recalculating forces at 4070 TCL: Center of mass = 4.51264397784 -0.0691223900089 -0.0688451160066 TCL: atom 1: phi = -0.354735544403 TCL: Step 4070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4079 TCL: Recalculating forces at 4080 TCL: Center of mass = 4.52739042838 -0.0706812859308 -0.0709681751533 TCL: atom 1: phi = -0.355927696309 TCL: Step 4080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4089 TCL: Recalculating forces at 4090 TCL: Center of mass = 4.54130935312 -0.0719198249022 -0.0738465054241 TCL: atom 1: phi = -0.356619745678 TCL: Step 4090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4099 TCL: Recalculating forces at 4100 TCL: Center of mass = 4.55433445857 -0.0721977072966 -0.0755847362561 TCL: atom 1: phi = -0.355842892472 TCL: Step 4100: Recalculated 305 forces TIMING: 4100 CPU: 52.702, 0.013438/step Wall: 112.679, 0.0249812/step, 0.110334 hours remaining, 15324 kB of memory in use. ENERGY: 4100 3310.2241 2484.2358 371.6901 39.1825 -44557.0141 4002.3226 0.0000 0.0000 9688.0037 -24661.3552 287.1918 -24521.3977 -24514.1496 284.4650 342.6434 -1665.8020 125000.0000 -1573.3456 -1575.6916 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 TCL: Adding atoms prior to reconfiguring forces at 4109 TCL: Recalculating forces at 4110 TCL: Center of mass = 4.5655634217 -0.072392071982 -0.0775915778202 TCL: atom 1: phi = -0.366313986574 TCL: Step 4110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4119 TCL: Recalculating forces at 4120 TCL: Center of mass = 4.57610872791 -0.0728669241237 -0.079339132014 TCL: atom 1: phi = -0.368566527856 TCL: Step 4120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4129 TCL: Recalculating forces at 4130 TCL: Center of mass = 4.58672256731 -0.0723306439434 -0.0794449533935 TCL: atom 1: phi = -0.375821523628 TCL: Step 4130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4139 TCL: Recalculating forces at 4140 TCL: Center of mass = 4.59871695884 -0.0714269351744 -0.0791171392637 TCL: atom 1: phi = -0.379243470161 TCL: Step 4140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4149 TCL: Recalculating forces at 4150 TCL: Center of mass = 4.61151645691 -0.0707814738057 -0.0782162062596 TCL: atom 1: phi = -0.38122667223 TCL: Step 4150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4159 TCL: Recalculating forces at 4160 TCL: Center of mass = 4.62439003818 -0.0698305735265 -0.0777696060129 TCL: atom 1: phi = -0.374997222997 TCL: Step 4160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4169 TCL: Recalculating forces at 4170 TCL: Center of mass = 4.63812983007 -0.0671572715337 -0.0778230376163 TCL: atom 1: phi = -0.381515465952 TCL: Step 4170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4179 TCL: Recalculating forces at 4180 TCL: Center of mass = 4.65077558637 -0.0651335653405 -0.0788356025595 TCL: atom 1: phi = -0.382337591572 TCL: Step 4180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4189 TCL: Recalculating forces at 4190 TCL: Center of mass = 4.66239326753 -0.0615345527465 -0.0815242701027 TCL: atom 1: phi = -0.376866470979 TCL: Step 4190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4199 TCL: Recalculating forces at 4200 TCL: Center of mass = 4.67263105931 -0.0585601209059 -0.0854765143791 TCL: atom 1: phi = -0.375549940643 TCL: Step 4200: Recalculated 305 forces TIMING: 4200 CPU: 54.0468, 0.013448/step Wall: 115.155, 0.0247613/step, 0.108675 hours remaining, 15324 kB of memory in use. ENERGY: 4200 3339.1683 2493.6019 393.5668 31.8211 -44584.8417 4062.4959 0.0000 0.0000 9584.4870 -24679.7008 284.1232 -24538.3433 -24536.5172 285.4724 563.0768 -1627.8070 125000.0000 -1572.4352 -1571.7966 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 TCL: Adding atoms prior to reconfiguring forces at 4209 TCL: Recalculating forces at 4210 TCL: Center of mass = 4.68272784226 -0.0572422682234 -0.0883132535298 TCL: atom 1: phi = -0.378982203938 TCL: Step 4210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4219 TCL: Recalculating forces at 4220 TCL: Center of mass = 4.69283537409 -0.0553463860419 -0.0900068993651 TCL: atom 1: phi = -0.379771857624 TCL: Step 4220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4229 TCL: Recalculating forces at 4230 TCL: Center of mass = 4.70215380093 -0.0534497689276 -0.091172688999 TCL: atom 1: phi = -0.37814516076 TCL: Step 4230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4239 TCL: Recalculating forces at 4240 TCL: Center of mass = 4.71156692393 -0.0509072879023 -0.0914212584433 TCL: atom 1: phi = -0.385379484452 TCL: Step 4240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4249 TCL: Recalculating forces at 4250 TCL: Center of mass = 4.72226958845 -0.0475582356676 -0.0894618971037 TCL: atom 1: phi = -0.37614173038 TCL: Step 4250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4259 TCL: Recalculating forces at 4260 TCL: Center of mass = 4.73430662927 -0.0443793406767 -0.0877837964235 TCL: atom 1: phi = -0.363281626263 TCL: Step 4260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4269 TCL: Recalculating forces at 4270 TCL: Center of mass = 4.74691327726 -0.0407008394701 -0.085306034443 TCL: atom 1: phi = -0.351780709714 TCL: Step 4270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4279 TCL: Recalculating forces at 4280 TCL: Center of mass = 4.76113668275 -0.0393339152098 -0.0822615898505 TCL: atom 1: phi = -0.352962241907 TCL: Step 4280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4289 TCL: Recalculating forces at 4290 TCL: Center of mass = 4.77570373715 -0.0387605031536 -0.0809140441646 TCL: atom 1: phi = -0.346950427885 TCL: Step 4290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4299 TCL: Recalculating forces at 4300 TCL: Center of mass = 4.7906323691 -0.0365928500706 -0.0804992300481 TCL: atom 1: phi = -0.346241336103 TCL: Step 4300: Recalculated 305 forces TIMING: 4300 CPU: 55.3916, 0.013448/step Wall: 117.942, 0.0278672/step, 0.121532 hours remaining, 15324 kB of memory in use. ENERGY: 4300 3327.7458 2467.8702 400.2591 40.0569 -44588.4591 4057.6287 0.0000 0.0000 9678.4803 -24616.4182 286.9095 -24474.9943 -24472.4887 286.2550 16.1981 -1965.4068 125000.0000 -1569.4578 -1564.8963 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 TCL: Adding atoms prior to reconfiguring forces at 4309 TCL: Recalculating forces at 4310 TCL: Center of mass = 4.80533058778 -0.0341318145533 -0.0824205466719 TCL: atom 1: phi = -0.350717520578 TCL: Step 4310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4319 TCL: Recalculating forces at 4320 TCL: Center of mass = 4.8188583079 -0.0309610092609 -0.0834662319393 TCL: atom 1: phi = -0.346345633222 TCL: Step 4320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4329 TCL: Recalculating forces at 4330 TCL: Center of mass = 4.83105261481 -0.0282365444024 -0.0864021368596 TCL: atom 1: phi = -0.349937718719 TCL: Step 4330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4339 TCL: Recalculating forces at 4340 TCL: Center of mass = 4.84308261462 -0.0263718452752 -0.0889652580967 TCL: atom 1: phi = -0.350738714187 TCL: Step 4340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4349 TCL: Recalculating forces at 4350 TCL: Center of mass = 4.8550774834 -0.0256485117631 -0.0896291174267 TCL: atom 1: phi = -0.356191850053 TCL: Step 4350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4359 TCL: Recalculating forces at 4360 TCL: Center of mass = 4.86809095789 -0.0258886043583 -0.0890996993454 TCL: atom 1: phi = -0.356148029996 TCL: Step 4360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4369 TCL: Recalculating forces at 4370 TCL: Center of mass = 4.88077964716 -0.0256753687906 -0.0878475161541 TCL: atom 1: phi = -0.369563992396 TCL: Step 4370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4379 TCL: Recalculating forces at 4380 TCL: Center of mass = 4.89280758789 -0.0273861109163 -0.0874479489779 TCL: atom 1: phi = -0.367386955106 TCL: Step 4380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4389 TCL: Recalculating forces at 4390 TCL: Center of mass = 4.9039564817 -0.0284687904887 -0.0869989744265 TCL: atom 1: phi = -0.364701919867 TCL: Step 4390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4399 LDB: LOAD: AVG 1.44783 MAX 1.70184 MSGS: TOTAL 89 MAXC 8 MAXP 12 None LDB: LOAD: AVG 1.44783 MAX 1.47675 MSGS: TOTAL 92 MAXC 8 MAXP 13 Refine TCL: Recalculating forces at 4400 TCL: Center of mass = 4.91639760186 -0.0296676950738 -0.086748113589 TCL: atom 1: phi = -0.3588389338 TCL: Step 4400: Recalculated 305 forces TIMING: 4400 CPU: 56.7684, 0.0137679/step Wall: 121.131, 0.0318897/step, 0.138189 hours remaining, 15324 kB of memory in use. ENERGY: 4400 3369.4906 2463.9222 396.6392 38.8951 -44529.9639 3998.6863 0.0000 0.0000 9688.4138 -24573.9168 287.2040 -24431.3186 -24433.9498 285.8028 318.2125 -1698.9621 125000.0000 -1576.2438 -1576.4268 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 TCL: Adding atoms prior to reconfiguring forces at 4409 TCL: Recalculating forces at 4410 TCL: Center of mass = 4.92821667892 -0.0298685347497 -0.086078399736 TCL: atom 1: phi = -0.358474376645 TCL: Step 4410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4419 TCL: Recalculating forces at 4420 TCL: Center of mass = 4.93952958195 -0.0298272486134 -0.0864520009778 TCL: atom 1: phi = -0.349304037635 TCL: Step 4420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4429 TCL: Recalculating forces at 4430 TCL: Center of mass = 4.95030872924 -0.0309389406661 -0.0877059446124 TCL: atom 1: phi = -0.354998194561 TCL: Step 4430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4439 TCL: Recalculating forces at 4440 TCL: Center of mass = 4.96106333063 -0.0280079772536 -0.0884314027283 TCL: atom 1: phi = -0.363564606369 TCL: Step 4440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4449 TCL: Recalculating forces at 4450 TCL: Center of mass = 4.97302773547 -0.022926115177 -0.087761500161 TCL: atom 1: phi = -0.363526550807 TCL: Step 4450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4459 TCL: Recalculating forces at 4460 TCL: Center of mass = 4.98455327826 -0.0192301384986 -0.0859711883081 TCL: atom 1: phi = -0.366109553536 TCL: Step 4460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4469 TCL: Recalculating forces at 4470 TCL: Center of mass = 4.99633593198 -0.0184487477425 -0.0832702925182 TCL: atom 1: phi = -0.36649849726 TCL: Step 4470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4479 TCL: Recalculating forces at 4480 TCL: Center of mass = 5.00882200847 -0.0177161592798 -0.0802518196122 TCL: atom 1: phi = -0.369826023644 TCL: Step 4480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4489 TCL: Recalculating forces at 4490 TCL: Center of mass = 5.02220878399 -0.0169872734419 -0.0770784201102 TCL: atom 1: phi = -0.371244046173 TCL: Step 4490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4499 TCL: Recalculating forces at 4500 TCL: Center of mass = 5.03446901564 -0.0185803480872 -0.0739180997144 TCL: atom 1: phi = -0.37668651281 TCL: Step 4500: Recalculated 305 forces 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: 4500 CPU: 58.1352, 0.0136679/step Wall: 123.951, 0.028199/step, 0.121412 hours remaining, 15324 kB of memory in use. ENERGY: 4500 3353.6939 2512.6414 395.9338 41.6247 -44369.0656 3947.7127 0.0000 0.0000 9538.0685 -24579.3906 282.7472 -24437.1358 -24438.6139 285.6356 447.7110 -1559.1856 125000.0000 -1730.2405 -1733.7133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 TCL: Adding atoms prior to reconfiguring forces at 4509 TCL: Recalculating forces at 4510 TCL: Center of mass = 5.04528043903 -0.0210263545186 -0.0727234149337 TCL: atom 1: phi = -0.369649538126 TCL: Step 4510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4519 TCL: Recalculating forces at 4520 TCL: Center of mass = 5.05609748158 -0.0233382386849 -0.0717457671771 TCL: atom 1: phi = -0.362535248758 TCL: Step 4520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4529 TCL: Recalculating forces at 4530 TCL: Center of mass = 5.06586337757 -0.0251832623837 -0.0696643983482 TCL: atom 1: phi = -0.354003666746 TCL: Step 4530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4539 TCL: Recalculating forces at 4540 TCL: Center of mass = 5.07700920992 -0.0258361321055 -0.0676501174224 TCL: atom 1: phi = -0.346608112563 TCL: Step 4540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4549 TCL: Recalculating forces at 4550 TCL: Center of mass = 5.0884923232 -0.0247001002955 -0.0653303376927 TCL: atom 1: phi = -0.341032740002 TCL: Step 4550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4559 TCL: Recalculating forces at 4560 TCL: Center of mass = 5.10144459653 -0.0238468948407 -0.0656542711361 TCL: atom 1: phi = -0.338594999696 TCL: Step 4560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4569 TCL: Recalculating forces at 4570 TCL: Center of mass = 5.11625497729 -0.0245321734111 -0.0661390782746 TCL: atom 1: phi = -0.335598219921 TCL: Step 4570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4579 TCL: Recalculating forces at 4580 TCL: Center of mass = 5.13051317084 -0.02385007096 -0.0648297613735 TCL: atom 1: phi = -0.328369966793 TCL: Step 4580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4589 TCL: Recalculating forces at 4590 TCL: Center of mass = 5.14441536586 -0.023354115243 -0.0643106450818 TCL: atom 1: phi = -0.323419018808 TCL: Step 4590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4599 TCL: Recalculating forces at 4600 TCL: Center of mass = 5.15471168181 -0.0243509758274 -0.0633676443422 TCL: atom 1: phi = -0.320504388317 TCL: Step 4600: Recalculated 305 forces TIMING: 4600 CPU: 59.466, 0.013308/step Wall: 126.587, 0.0263612/step, 0.112767 hours remaining, 15324 kB of memory in use. ENERGY: 4600 3337.8754 2457.0563 376.3272 39.0861 -44476.6128 3981.6199 0.0000 0.0000 9704.8773 -24579.7706 287.6921 -24438.3634 -24435.2899 286.1820 388.9441 -1833.2874 125000.0000 -1686.9451 -1689.5944 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 TCL: Adding atoms prior to reconfiguring forces at 4609 TCL: Recalculating forces at 4610 TCL: Center of mass = 5.16411569008 -0.0253295631912 -0.0624388208802 TCL: atom 1: phi = -0.324864762652 TCL: Step 4610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4619 TCL: Recalculating forces at 4620 TCL: Center of mass = 5.17341451155 -0.0246507252503 -0.0616188541933 TCL: atom 1: phi = -0.322231994588 TCL: Step 4620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4629 TCL: Recalculating forces at 4630 TCL: Center of mass = 5.18202897399 -0.0238146409967 -0.0596750312019 TCL: atom 1: phi = -0.321332047514 TCL: Step 4630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4639 TCL: Recalculating forces at 4640 TCL: Center of mass = 5.19176556548 -0.023711526005 -0.0590807973095 TCL: atom 1: phi = -0.321270123219 TCL: Step 4640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4649 TCL: Recalculating forces at 4650 TCL: Center of mass = 5.20074463915 -0.0241246500871 -0.0590188645836 TCL: atom 1: phi = -0.321518707301 TCL: Step 4650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4659 TCL: Recalculating forces at 4660 TCL: Center of mass = 5.21110672213 -0.0251127249277 -0.0595227999684 TCL: atom 1: phi = -0.31706957456 TCL: Step 4660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4669 TCL: Recalculating forces at 4670 TCL: Center of mass = 5.22167582015 -0.0261080738923 -0.0586855728773 TCL: atom 1: phi = -0.317698815823 TCL: Step 4670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4679 TCL: Recalculating forces at 4680 TCL: Center of mass = 5.23239874906 -0.0265044298655 -0.0576033397673 TCL: atom 1: phi = -0.328594412697 TCL: Step 4680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4689 TCL: Recalculating forces at 4690 TCL: Center of mass = 5.24414438277 -0.0278638015608 -0.0570380645497 TCL: atom 1: phi = -0.329740342181 TCL: Step 4690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4699 TCL: Recalculating forces at 4700 TCL: Center of mass = 5.25326766061 -0.0289666548813 -0.0562847706359 TCL: atom 1: phi = -0.326673994823 TCL: Step 4700: Recalculated 305 forces 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: 4700 CPU: 60.8228, 0.0135679/step Wall: 129.262, 0.0267476/step, 0.113677 hours remaining, 15324 kB of memory in use. ENERGY: 4700 3278.9270 2429.9552 376.4581 33.5521 -44318.0128 3951.1441 0.0000 0.0000 9626.9905 -24620.9859 285.3832 -24479.2963 -24477.5700 284.4645 750.4992 -1670.2213 125000.0000 -1570.1830 -1567.0546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700 TCL: Adding atoms prior to reconfiguring forces at 4709 TCL: Recalculating forces at 4710 TCL: Center of mass = 5.26251808562 -0.0282385982029 -0.0536767729145 TCL: atom 1: phi = -0.327864168923 TCL: Step 4710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4719 TCL: Recalculating forces at 4720 TCL: Center of mass = 5.27188057303 -0.0258131183668 -0.0503952019348 TCL: atom 1: phi = -0.327874746742 TCL: Step 4720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4729 TCL: Recalculating forces at 4730 TCL: Center of mass = 5.28121868939 -0.0245664716628 -0.0487095960032 TCL: atom 1: phi = -0.313733049416 TCL: Step 4730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4739 TCL: Recalculating forces at 4740 TCL: Center of mass = 5.29028025 -0.0251446704113 -0.0463425995012 TCL: atom 1: phi = -0.312882469477 TCL: Step 4740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4749 TCL: Recalculating forces at 4750 TCL: Center of mass = 5.30036653488 -0.0241851358355 -0.0450405604406 TCL: atom 1: phi = -0.316580700677 TCL: Step 4750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4759 TCL: Recalculating forces at 4760 TCL: Center of mass = 5.3101992264 -0.0243760495104 -0.0441911694331 TCL: atom 1: phi = -0.315566917036 TCL: Step 4760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4769 TCL: Recalculating forces at 4770 TCL: Center of mass = 5.321075763 -0.0243400443126 -0.0415829872997 TCL: atom 1: phi = -0.309854346463 TCL: Step 4770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4779 TCL: Recalculating forces at 4780 TCL: Center of mass = 5.3333687535 -0.0250209539604 -0.0399037340066 TCL: atom 1: phi = -0.314153273153 TCL: Step 4780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4789 TCL: Recalculating forces at 4790 TCL: Center of mass = 5.3469346506 -0.0269319923486 -0.0387081162053 TCL: atom 1: phi = -0.308282002303 TCL: Step 4790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4799 TCL: Recalculating forces at 4800 TCL: Center of mass = 5.36126892586 -0.0293550123286 -0.0391848743169 TCL: atom 1: phi = -0.29901826314 TCL: Step 4800: Recalculated 305 forces TIMING: 4800 CPU: 62.1556, 0.013328/step Wall: 132.187, 0.0292525/step, 0.123511 hours remaining, 15324 kB of memory in use. ENERGY: 4800 3387.1966 2447.7657 385.2327 37.4037 -44314.7531 3944.2153 0.0000 0.0000 9549.5442 -24563.3948 283.0873 -24419.7006 -24426.0536 284.9909 614.6246 -1792.6987 125000.0000 -1734.3014 -1742.2948 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 TCL: Adding atoms prior to reconfiguring forces at 4809 TCL: Recalculating forces at 4810 TCL: Center of mass = 5.37668738654 -0.0321077250946 -0.0397246491873 TCL: atom 1: phi = -0.300056837356 TCL: Step 4810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4819 TCL: Recalculating forces at 4820 TCL: Center of mass = 5.39311013749 -0.0358803131526 -0.0419861591706 TCL: atom 1: phi = -0.298691817536 TCL: Step 4820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4829 TCL: Recalculating forces at 4830 TCL: Center of mass = 5.40759025442 -0.0410705305738 -0.0447944538025 TCL: atom 1: phi = -0.293539171055 TCL: Step 4830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4839 TCL: Recalculating forces at 4840 TCL: Center of mass = 5.42160391011 -0.045899173151 -0.0481728478672 TCL: atom 1: phi = -0.28991660887 TCL: Step 4840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4849 TCL: Recalculating forces at 4850 TCL: Center of mass = 5.43621846965 -0.0498673307058 -0.0508165695282 TCL: atom 1: phi = -0.290609429611 TCL: Step 4850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4859 TCL: Recalculating forces at 4860 TCL: Center of mass = 5.45077015159 -0.0534314427891 -0.0528336771383 TCL: atom 1: phi = -0.285686804332 TCL: Step 4860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4869 TCL: Recalculating forces at 4870 TCL: Center of mass = 5.46530448679 -0.0565256959859 -0.0549987641058 TCL: atom 1: phi = -0.295327677857 TCL: Step 4870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4879 TCL: Recalculating forces at 4880 TCL: Center of mass = 5.4797382123 -0.0598497406396 -0.0572497597475 TCL: atom 1: phi = -0.308827199566 TCL: Step 4880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4889 TCL: Recalculating forces at 4890 TCL: Center of mass = 5.49494741589 -0.0620218032884 -0.0596350625801 TCL: atom 1: phi = -0.316531296998 TCL: Step 4890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4899 TCL: Recalculating forces at 4900 TCL: Center of mass = 5.5092247987 -0.0639793622024 -0.0606271987162 TCL: atom 1: phi = -0.323558178554 TCL: Step 4900: Recalculated 305 forces TIMING: 4900 CPU: 63.5193, 0.0136379/step Wall: 134.909, 0.027222/step, 0.114181 hours remaining, 15324 kB of memory in use. ENERGY: 4900 3289.1104 2433.5658 375.8628 41.6041 -44427.8019 4063.8534 0.0000 0.0000 9649.9962 -24573.8092 286.0652 -24432.5907 -24429.3951 286.8449 786.0423 -1418.0394 125000.0000 -1628.0758 -1628.1086 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 TCL: Adding atoms prior to reconfiguring forces at 4909 TCL: Recalculating forces at 4910 TCL: Center of mass = 5.52529402925 -0.0659468564532 -0.0626564250604 TCL: atom 1: phi = -0.338864635867 TCL: Step 4910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4919 TCL: Recalculating forces at 4920 TCL: Center of mass = 5.54165555229 -0.0668954939552 -0.0627085985442 TCL: atom 1: phi = -0.343710698227 TCL: Step 4920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4929 TCL: Recalculating forces at 4930 TCL: Center of mass = 5.55771947046 -0.0682629383942 -0.0615831122944 TCL: atom 1: phi = -0.341729849981 TCL: Step 4930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4939 TCL: Recalculating forces at 4940 TCL: Center of mass = 5.57340019748 -0.0691814669221 -0.0604073534694 TCL: atom 1: phi = -0.345597332944 TCL: Step 4940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4949 TCL: Recalculating forces at 4950 TCL: Center of mass = 5.58904757226 -0.0707379022463 -0.0594043516803 TCL: atom 1: phi = -0.356396103184 TCL: Step 4950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4959 TCL: Recalculating forces at 4960 TCL: Center of mass = 5.60550485384 -0.0716862894196 -0.057918576471 TCL: atom 1: phi = -0.358341588804 TCL: Step 4960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4969 TCL: Recalculating forces at 4970 TCL: Center of mass = 5.62129572047 -0.0720949040327 -0.0556989266379 TCL: atom 1: phi = -0.351257775278 TCL: Step 4970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4979 TCL: Recalculating forces at 4980 TCL: Center of mass = 5.63717070213 -0.0717440112408 -0.0549710263048 TCL: atom 1: phi = -0.354187824361 TCL: Step 4980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4989 TCL: Recalculating forces at 4990 TCL: Center of mass = 5.65385895696 -0.0712117488664 -0.0531989745818 TCL: atom 1: phi = -0.36046492436 TCL: Step 4990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 4999 TCL: Recalculating forces at 5000 TCL: Center of mass = 5.669911903 -0.0712597912308 -0.0535148892632 TCL: atom 1: phi = -0.361263502197 TCL: Step 5000: Recalculated 305 forces TIMING: 5000 CPU: 64.8771, 0.0135779/step Wall: 137.53, 0.0262078/step, 0.109199 hours remaining, 15324 kB of memory 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 3325.9160 2475.7234 387.2481 33.0980 -44454.1869 4027.5560 0.0000 0.0000 9684.2172 -24520.4281 287.0796 -24380.1219 -24372.5336 287.4647 379.1675 -1635.3028 125000.0000 -1396.4857 -1395.6597 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 TCL: Adding atoms prior to reconfiguring forces at 5009 TCL: Recalculating forces at 5010 TCL: Center of mass = 5.6858107278 -0.0716799575887 -0.0543387803744 TCL: atom 1: phi = -0.358348345594 TCL: Step 5010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5019 TCL: Recalculating forces at 5020 TCL: Center of mass = 5.70195098613 -0.0737908350902 -0.0558839770498 TCL: atom 1: phi = -0.358029273085 TCL: Step 5020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5029 TCL: Recalculating forces at 5030 TCL: Center of mass = 5.71901338778 -0.0749355422986 -0.0599109207899 TCL: atom 1: phi = -0.354690937169 TCL: Step 5030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5039 TCL: Recalculating forces at 5040 TCL: Center of mass = 5.7361378956 -0.0757574838989 -0.0637900143663 TCL: atom 1: phi = -0.345556386065 TCL: Step 5040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5049 TCL: Recalculating forces at 5050 TCL: Center of mass = 5.75364386989 -0.0770843395589 -0.0689093320618 TCL: atom 1: phi = -0.341505018593 TCL: Step 5050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5059 TCL: Recalculating forces at 5060 TCL: Center of mass = 5.77252340957 -0.0763699680499 -0.0724944333308 TCL: atom 1: phi = -0.344789074151 TCL: Step 5060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5069 TCL: Recalculating forces at 5070 TCL: Center of mass = 5.79166061286 -0.0745905546862 -0.0752055714997 TCL: atom 1: phi = -0.345168300178 TCL: Step 5070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5079 TCL: Recalculating forces at 5080 TCL: Center of mass = 5.81049566346 -0.0744669972745 -0.0797183323629 TCL: atom 1: phi = -0.343509826203 TCL: Step 5080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5089 TCL: Recalculating forces at 5090 TCL: Center of mass = 5.82568256006 -0.0734293987058 -0.0824646393432 TCL: atom 1: phi = -0.333494989086 TCL: Step 5090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5099 TCL: Recalculating forces at 5100 TCL: Center of mass = 5.84122294596 -0.0729334591449 -0.0850525129193 TCL: atom 1: phi = -0.323574607615 TCL: Step 5100: Recalculated 305 forces TIMING: 5100 CPU: 66.2349, 0.0135779/step Wall: 140.155, 0.0262455/step, 0.108627 hours remaining, 15324 kB of memory in use. ENERGY: 5100 3359.8427 2395.4112 382.6159 39.9171 -44319.4465 3983.8909 0.0000 0.0000 9676.5673 -24481.2015 286.8528 -24338.2114 -24342.3090 287.2740 388.4656 -1498.7850 125000.0000 -1545.7842 -1542.8656 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 TCL: Adding atoms prior to reconfiguring forces at 5109 TCL: Recalculating forces at 5110 TCL: Center of mass = 5.85570890929 -0.0724596242967 -0.0874625758082 TCL: atom 1: phi = -0.316060545454 TCL: Step 5110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5119 TCL: Recalculating forces at 5120 TCL: Center of mass = 5.87096500589 -0.0716977042575 -0.0884007339925 TCL: atom 1: phi = -0.316948352383 TCL: Step 5120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5129 TCL: Recalculating forces at 5130 TCL: Center of mass = 5.88658435365 -0.071819731338 -0.0894677672656 TCL: atom 1: phi = -0.320913656403 TCL: Step 5130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5139 TCL: Recalculating forces at 5140 TCL: Center of mass = 5.90071617391 -0.0698149770634 -0.0900204531082 TCL: atom 1: phi = -0.323522215907 TCL: Step 5140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5149 TCL: Recalculating forces at 5150 TCL: Center of mass = 5.91639749662 -0.0675950524304 -0.0922388521699 TCL: atom 1: phi = -0.333795564394 TCL: Step 5150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5159 TCL: Recalculating forces at 5160 TCL: Center of mass = 5.93252527778 -0.0651080396741 -0.0935040228613 TCL: atom 1: phi = -0.33897653868 TCL: Step 5160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5169 TCL: Recalculating forces at 5170 TCL: Center of mass = 5.94835617418 -0.0630204308436 -0.0942940425793 TCL: atom 1: phi = -0.335553729572 TCL: Step 5170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5179 TCL: Recalculating forces at 5180 TCL: Center of mass = 5.96189217287 -0.0613690093052 -0.0954258900979 TCL: atom 1: phi = -0.326917777984 TCL: Step 5180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5189 TCL: Recalculating forces at 5190 TCL: Center of mass = 5.97589307478 -0.0589785100953 -0.096704480551 TCL: atom 1: phi = -0.328693405558 TCL: Step 5190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5199 TCL: Recalculating forces at 5200 TCL: Center of mass = 5.98888095112 -0.0568695538296 -0.0975688098003 TCL: atom 1: phi = -0.323525717567 TCL: Step 5200: Recalculated 305 forces TIMING: 5200 CPU: 67.5977, 0.0136279/step Wall: 142.696, 0.0254119/step, 0.104471 hours remaining, 15324 kB of memory in use. ENERGY: 5200 3266.2088 2386.4960 388.6869 37.6879 -44387.9952 4025.5092 0.0000 0.0000 9776.7415 -24506.6648 289.8224 -24366.8510 -24359.4658 286.6080 820.4687 -1319.6632 125000.0000 -1458.3107 -1454.2120 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 TCL: Adding atoms prior to reconfiguring forces at 5209 TCL: Recalculating forces at 5210 TCL: Center of mass = 6.00190628644 -0.0544300784029 -0.0989630038342 TCL: atom 1: phi = -0.319017210579 TCL: Step 5210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5219 TCL: Recalculating forces at 5220 TCL: Center of mass = 6.01528982175 -0.0514152303261 -0.100564420388 TCL: atom 1: phi = -0.318471246456 TCL: Step 5220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5229 TCL: Recalculating forces at 5230 TCL: Center of mass = 6.02784557419 -0.0475584990435 -0.101397965071 TCL: atom 1: phi = -0.323973312866 TCL: Step 5230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5239 TCL: Recalculating forces at 5240 TCL: Center of mass = 6.04192906287 -0.0439242833944 -0.101867126383 TCL: atom 1: phi = -0.322411098328 TCL: Step 5240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5249 TCL: Recalculating forces at 5250 TCL: Center of mass = 6.05554133317 -0.0411927072331 -0.1036055795 TCL: atom 1: phi = -0.326073240309 TCL: Step 5250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5259 TCL: Recalculating forces at 5260 TCL: Center of mass = 6.07028140873 -0.0394153619317 -0.107460113213 TCL: atom 1: phi = -0.335720531836 TCL: Step 5260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5269 TCL: Recalculating forces at 5270 TCL: Center of mass = 6.08550835125 -0.0389672858573 -0.111081314441 TCL: atom 1: phi = -0.341840527367 TCL: Step 5270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5279 TCL: Recalculating forces at 5280 TCL: Center of mass = 6.10037938754 -0.0396306342752 -0.115787627933 TCL: atom 1: phi = -0.341258250821 TCL: Step 5280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5289 TCL: Recalculating forces at 5290 TCL: Center of mass = 6.1148033208 -0.0401628901831 -0.120391705952 TCL: atom 1: phi = -0.336677699489 TCL: Step 5290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5299 TCL: Recalculating forces at 5300 TCL: Center of mass = 6.12846190096 -0.0417601814401 -0.12467754036 TCL: atom 1: phi = -0.333912663795 TCL: Step 5300: Recalculated 305 forces TIMING: 5300 CPU: 68.9725, 0.0137479/step Wall: 145.198, 0.0250202/step, 0.102166 hours remaining, 15324 kB of memory in use. ENERGY: 5300 3387.8129 2459.3403 388.6538 38.0289 -44329.1640 3910.3156 0.0000 0.0000 9675.9036 -24469.1089 286.8332 -24326.4169 -24330.6881 288.7313 473.5438 -1732.8586 125000.0000 -1556.0567 -1560.3610 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 TCL: Adding atoms prior to reconfiguring forces at 5309 TCL: Recalculating forces at 5310 TCL: Center of mass = 6.14372802051 -0.0432395216157 -0.127749592719 TCL: atom 1: phi = -0.33086153253 TCL: Step 5310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5319 TCL: Recalculating forces at 5320 TCL: Center of mass = 6.16017775534 -0.0441205408538 -0.128800905796 TCL: atom 1: phi = -0.332653246359 TCL: Step 5320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5329 TCL: Recalculating forces at 5330 TCL: Center of mass = 6.17570684429 -0.0444938628188 -0.130268995929 TCL: atom 1: phi = -0.330331884689 TCL: Step 5330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5339 TCL: Recalculating forces at 5340 TCL: Center of mass = 6.19011581251 -0.0445467317288 -0.130612820755 TCL: atom 1: phi = -0.336041684682 TCL: Step 5340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5349 TCL: Recalculating forces at 5350 TCL: Center of mass = 6.20416011197 -0.0449272344348 -0.131179252606 TCL: atom 1: phi = -0.336766769356 TCL: Step 5350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5359 TCL: Recalculating forces at 5360 TCL: Center of mass = 6.21847405477 -0.0433830534231 -0.131970191307 TCL: atom 1: phi = -0.33675631746 TCL: Step 5360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5369 TCL: Recalculating forces at 5370 TCL: Center of mass = 6.23293671936 -0.040953918767 -0.131376326014 TCL: atom 1: phi = -0.331590493871 TCL: Step 5370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5379 TCL: Recalculating forces at 5380 TCL: Center of mass = 6.24811742167 -0.0388013304816 -0.132437279955 TCL: atom 1: phi = -0.334147118538 TCL: Step 5380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5389 TCL: Recalculating forces at 5390 TCL: Center of mass = 6.26252230729 -0.0368277979911 -0.134653479263 TCL: atom 1: phi = -0.331841732659 TCL: Step 5390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5399 TCL: Recalculating forces at 5400 TCL: Center of mass = 6.27679194416 -0.0350186641999 -0.138218294341 TCL: atom 1: phi = -0.332558729511 TCL: Step 5400: Recalculated 305 forces TIMING: 5400 CPU: 70.3563, 0.0138379/step Wall: 147.748, 0.0255026/step, 0.103427 hours remaining, 15324 kB of memory in use. ENERGY: 5400 3319.9762 2500.1107 384.1912 30.4920 -44566.7116 4110.7612 0.0000 0.0000 9764.7834 -24456.3968 289.4679 -24316.4016 -24310.2036 288.8916 916.3658 -1492.7729 125000.0000 -1577.5983 -1581.6564 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 TCL: Adding atoms prior to reconfiguring forces at 5409 TCL: Recalculating forces at 5410 TCL: Center of mass = 6.29027316747 -0.0345607552 -0.139623097041 TCL: atom 1: phi = -0.335272399062 TCL: Step 5410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5419 TCL: Recalculating forces at 5420 TCL: Center of mass = 6.30159856123 -0.0334533136356 -0.140759610335 TCL: atom 1: phi = -0.343165097317 TCL: Step 5420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5429 TCL: Recalculating forces at 5430 TCL: Center of mass = 6.31172068867 -0.031323236105 -0.142855109805 TCL: atom 1: phi = -0.343909348352 TCL: Step 5430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5439 TCL: Recalculating forces at 5440 TCL: Center of mass = 6.32213823755 -0.0298010929282 -0.143477429268 TCL: atom 1: phi = -0.332908327898 TCL: Step 5440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5449 TCL: Recalculating forces at 5450 TCL: Center of mass = 6.33347254102 -0.0279708097662 -0.143807106216 TCL: atom 1: phi = -0.322338024181 TCL: Step 5450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5459 TCL: Recalculating forces at 5460 TCL: Center of mass = 6.34660759145 -0.026739778591 -0.142584703128 TCL: atom 1: phi = -0.320258087432 TCL: Step 5460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5469 TCL: Recalculating forces at 5470 TCL: Center of mass = 6.36122723192 -0.024458907579 -0.141111885509 TCL: atom 1: phi = -0.324350272719 TCL: Step 5470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5479 TCL: Recalculating forces at 5480 TCL: Center of mass = 6.37527598964 -0.0222596078818 -0.140020949991 TCL: atom 1: phi = -0.316156087234 TCL: Step 5480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5489 TCL: Recalculating forces at 5490 TCL: Center of mass = 6.38967641773 -0.0194531298403 -0.137591910644 TCL: atom 1: phi = -0.308345188422 TCL: Step 5490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5499 TCL: Recalculating forces at 5500 TCL: Center of mass = 6.40382484341 -0.0167101762549 -0.133069516112 TCL: atom 1: phi = -0.305386217066 TCL: Step 5500: Recalculated 305 forces TIMING: 5500 CPU: 71.7421, 0.0138579/step Wall: 150.274, 0.0252621/step, 0.10175 hours remaining, 15324 kB of memory in use. ENERGY: 5500 3384.4550 2416.7057 395.3062 44.9349 -44486.8115 4038.9226 0.0000 0.0000 9742.8119 -24463.6751 288.8166 -24320.5822 -24323.2708 288.8036 753.2820 -1551.2151 125000.0000 -1301.5773 -1298.3499 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 TCL: Adding atoms prior to reconfiguring forces at 5509 TCL: Recalculating forces at 5510 TCL: Center of mass = 6.41713469242 -0.0156838071113 -0.127739439204 TCL: atom 1: phi = -0.31366487426 TCL: Step 5510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5519 TCL: Recalculating forces at 5520 TCL: Center of mass = 6.43001447022 -0.0142611255524 -0.122094970031 TCL: atom 1: phi = -0.316067897024 TCL: Step 5520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5529 TCL: Recalculating forces at 5530 TCL: Center of mass = 6.44165455672 -0.0131899713671 -0.11844568141 TCL: atom 1: phi = -0.315249137171 TCL: Step 5530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5539 TCL: Recalculating forces at 5540 TCL: Center of mass = 6.45329380139 -0.0121421215313 -0.115381022511 TCL: atom 1: phi = -0.312105000802 TCL: Step 5540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5549 TCL: Recalculating forces at 5550 TCL: Center of mass = 6.46421004422 -0.0115096524479 -0.114251991594 TCL: atom 1: phi = -0.30708705314 TCL: Step 5550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5559 TCL: Recalculating forces at 5560 TCL: Center of mass = 6.4753978368 -0.00993134795477 -0.117635365344 TCL: atom 1: phi = -0.302256721791 TCL: Step 5560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5569 TCL: Recalculating forces at 5570 TCL: Center of mass = 6.48613041205 -0.00938693318042 -0.122460773256 TCL: atom 1: phi = -0.300025664016 TCL: Step 5570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5579 TCL: Recalculating forces at 5580 TCL: Center of mass = 6.49811700085 -0.00933567212513 -0.126087350289 TCL: atom 1: phi = -0.305077991808 TCL: Step 5580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5589 TCL: Recalculating forces at 5590 TCL: Center of mass = 6.50980941867 -0.00836320259953 -0.128610301865 TCL: atom 1: phi = -0.308852234226 TCL: Step 5590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5599 TCL: Recalculating forces at 5600 TCL: Center of mass = 6.52005522101 -0.00754058985415 -0.129343721244 TCL: atom 1: phi = -0.31151741177 TCL: Step 5600: Recalculated 305 forces TIMING: 5600 CPU: 73.1169, 0.0137479/step Wall: 152.776, 0.0250216/step, 0.100086 hours remaining, 15324 kB of memory in use. ENERGY: 5600 3350.8189 2464.0840 401.1336 43.9248 -44620.2552 4118.1273 0.0000 0.0000 9760.9782 -24481.1885 289.3551 -24338.8129 -24340.0146 287.6647 845.7738 -1631.8939 125000.0000 -1444.2828 -1445.6431 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 TCL: Adding atoms prior to reconfiguring forces at 5609 TCL: Recalculating forces at 5610 TCL: Center of mass = 6.53134667155 -0.00727540918351 -0.128283701053 TCL: atom 1: phi = -0.309496826426 TCL: Step 5610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5619 TCL: Recalculating forces at 5620 TCL: Center of mass = 6.54255754228 -0.00797385959614 -0.126328642621 TCL: atom 1: phi = -0.306692056467 TCL: Step 5620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5629 TCL: Recalculating forces at 5630 TCL: Center of mass = 6.55452071872 -0.00961015569757 -0.124651864699 TCL: atom 1: phi = -0.300284268376 TCL: Step 5630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5639 TCL: Recalculating forces at 5640 TCL: Center of mass = 6.56662224123 -0.0134296710653 -0.123285315788 TCL: atom 1: phi = -0.29779408854 TCL: Step 5640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5649 TCL: Recalculating forces at 5650 TCL: Center of mass = 6.58034438856 -0.0192646609481 -0.12305639361 TCL: atom 1: phi = -0.291834130136 TCL: Step 5650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5659 TCL: Recalculating forces at 5660 TCL: Center of mass = 6.59556321996 -0.0226326534486 -0.123559754838 TCL: atom 1: phi = -0.283819001726 TCL: Step 5660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5669 TCL: Recalculating forces at 5670 TCL: Center of mass = 6.61066422324 -0.0237967651462 -0.123690318376 TCL: atom 1: phi = -0.280422581373 TCL: Step 5670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5679 TCL: Recalculating forces at 5680 TCL: Center of mass = 6.6252064113 -0.0251990710243 -0.124459329166 TCL: atom 1: phi = -0.28017025068 TCL: Step 5680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5689 TCL: Recalculating forces at 5690 TCL: Center of mass = 6.64028941961 -0.0255624226248 -0.125182819704 TCL: atom 1: phi = -0.278007776187 TCL: Step 5690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5699 TCL: Recalculating forces at 5700 TCL: Center of mass = 6.65578009198 -0.025278207048 -0.128165382443 TCL: atom 1: phi = -0.274898352651 TCL: Step 5700: Recalculated 305 forces TIMING: 5700 CPU: 74.5157, 0.0139879/step Wall: 155.315, 0.0253901/step, 0.100855 hours remaining, 15324 kB of memory in use. ENERGY: 5700 3318.4258 2503.4632 378.7231 45.5216 -44481.0704 4072.6879 0.0000 0.0000 9671.1373 -24491.1115 286.6919 -24349.0623 -24349.0560 288.4554 1150.2120 -1206.2065 125000.0000 -1246.7027 -1246.1452 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 TCL: Adding atoms prior to reconfiguring forces at 5709 TCL: Recalculating forces at 5710 TCL: Center of mass = 6.670517674 -0.0264078410185 -0.131014284957 TCL: atom 1: phi = -0.276529668878 TCL: Step 5710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5719 TCL: Recalculating forces at 5720 TCL: Center of mass = 6.68634558972 -0.0260832407117 -0.132048958047 TCL: atom 1: phi = -0.271069953752 TCL: Step 5720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5729 TCL: Recalculating forces at 5730 TCL: Center of mass = 6.7002018466 -0.0270340552633 -0.134190729376 TCL: atom 1: phi = -0.263579701704 TCL: Step 5730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5739 TCL: Recalculating forces at 5740 TCL: Center of mass = 6.71298589142 -0.0293063333902 -0.136166936017 TCL: atom 1: phi = -0.259530831652 TCL: Step 5740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5749 TCL: Recalculating forces at 5750 TCL: Center of mass = 6.72533171715 -0.0306294498117 -0.137799952143 TCL: atom 1: phi = -0.263253888621 TCL: Step 5750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5759 TCL: Recalculating forces at 5760 TCL: Center of mass = 6.73653858837 -0.0323132846187 -0.137815201257 TCL: atom 1: phi = -0.264870382692 TCL: Step 5760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5769 TCL: Recalculating forces at 5770 TCL: Center of mass = 6.74996516122 -0.0337869812601 -0.138818200097 TCL: atom 1: phi = -0.277206029362 TCL: Step 5770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5779 TCL: Recalculating forces at 5780 TCL: Center of mass = 6.76297146685 -0.0347522235139 -0.140275617815 TCL: atom 1: phi = -0.288140768045 TCL: Step 5780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5789 TCL: Recalculating forces at 5790 TCL: Center of mass = 6.77767443749 -0.036513390544 -0.14170203984 TCL: atom 1: phi = -0.293689622448 TCL: Step 5790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5799 TCL: Recalculating forces at 5800 TCL: Center of mass = 6.79431055103 -0.0380450246887 -0.144573268891 TCL: atom 1: phi = -0.292272986872 TCL: Step 5800: Recalculated 305 forces TIMING: 5800 CPU: 75.9015, 0.0138579/step Wall: 157.868, 0.025523/step, 0.100674 hours remaining, 15324 kB of memory in use. ENERGY: 5800 3325.9687 2463.8818 379.4592 37.0713 -44696.3345 4154.0188 0.0000 0.0000 9851.9319 -24484.0028 292.0513 -24341.3138 -24343.0991 288.3600 1128.3084 -1365.6877 125000.0000 -1120.8718 -1125.3127 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 TCL: Adding atoms prior to reconfiguring forces at 5809 TCL: Recalculating forces at 5810 TCL: Center of mass = 6.80980083114 -0.0389081531167 -0.14644896931 TCL: atom 1: phi = -0.293817628683 TCL: Step 5810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5819 TCL: Recalculating forces at 5820 TCL: Center of mass = 6.82478891171 -0.0390684844646 -0.146980361986 TCL: atom 1: phi = -0.296720734746 TCL: Step 5820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5829 TCL: Recalculating forces at 5830 TCL: Center of mass = 6.83986520942 -0.0374966003917 -0.146343203386 TCL: atom 1: phi = -0.299581417005 TCL: Step 5830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5839 TCL: Recalculating forces at 5840 TCL: Center of mass = 6.85401120896 -0.035968864751 -0.145871544418 TCL: atom 1: phi = -0.300030194231 TCL: Step 5840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5849 TCL: Recalculating forces at 5850 TCL: Center of mass = 6.86806503061 -0.0335338836505 -0.143695726956 TCL: atom 1: phi = -0.296527955018 TCL: Step 5850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5859 TCL: Recalculating forces at 5860 TCL: Center of mass = 6.88185242247 -0.0311672294839 -0.141959074296 TCL: atom 1: phi = -0.295469076497 TCL: Step 5860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5869 TCL: Recalculating forces at 5870 TCL: Center of mass = 6.89676496475 -0.0294800842616 -0.143220066449 TCL: atom 1: phi = -0.298685266617 TCL: Step 5870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5879 TCL: Recalculating forces at 5880 TCL: Center of mass = 6.91202024161 -0.0278155775267 -0.143397002289 TCL: atom 1: phi = -0.300873055412 TCL: Step 5880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5889 TCL: Recalculating forces at 5890 TCL: Center of mass = 6.92856815082 -0.0268078842762 -0.144227255044 TCL: atom 1: phi = -0.300492318688 TCL: Step 5890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5899 TCL: Recalculating forces at 5900 TCL: Center of mass = 6.9446742303 -0.0255451317608 -0.145182013847 TCL: atom 1: phi = -0.302565697392 TCL: Step 5900: Recalculated 305 forces TIMING: 5900 CPU: 77.2942, 0.0139279/step Wall: 160.445, 0.0257767/step, 0.100959 hours remaining, 15324 kB of memory in use. ENERGY: 5900 3363.0097 2409.1964 389.4923 42.8378 -44399.3206 4031.5985 0.0000 0.0000 9664.6958 -24498.4901 286.5009 -24355.7673 -24359.1551 287.6465 705.2942 -1439.4333 125000.0000 -1295.7044 -1294.0411 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 TCL: Adding atoms prior to reconfiguring forces at 5909 TCL: Recalculating forces at 5910 TCL: Center of mass = 6.96205509198 -0.0257958249059 -0.145799033616 TCL: atom 1: phi = -0.291210443264 TCL: Step 5910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5919 TCL: Recalculating forces at 5920 TCL: Center of mass = 6.9784026642 -0.0254031428311 -0.14552882655 TCL: atom 1: phi = -0.277672188159 TCL: Step 5920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5929 TCL: Recalculating forces at 5930 TCL: Center of mass = 6.99459207327 -0.0253371600381 -0.142785072944 TCL: atom 1: phi = -0.270398495283 TCL: Step 5930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5939 TCL: Recalculating forces at 5940 TCL: Center of mass = 7.0119464997 -0.0265034664727 -0.138501795985 TCL: atom 1: phi = -0.269026172801 TCL: Step 5940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5949 TCL: Recalculating forces at 5950 TCL: Center of mass = 7.02857538849 -0.0274255241987 -0.133792209042 TCL: atom 1: phi = -0.261973387711 TCL: Step 5950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5959 TCL: Recalculating forces at 5960 TCL: Center of mass = 7.04449392239 -0.028811849968 -0.129475888063 TCL: atom 1: phi = -0.263164125676 TCL: Step 5960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5969 TCL: Recalculating forces at 5970 TCL: Center of mass = 7.06036422698 -0.0295486198342 -0.125713211723 TCL: atom 1: phi = -0.27081973283 TCL: Step 5970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5979 TCL: Recalculating forces at 5980 TCL: Center of mass = 7.07728161068 -0.0299104820155 -0.12302093578 TCL: atom 1: phi = -0.269302827195 TCL: Step 5980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5989 TCL: Recalculating forces at 5990 TCL: Center of mass = 7.09493777603 -0.0306457509655 -0.119748121553 TCL: atom 1: phi = -0.261321115286 TCL: Step 5990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 5999 TCL: Recalculating forces at 6000 TCL: Center of mass = 7.11156655797 -0.0315305263094 -0.117510622876 TCL: atom 1: phi = -0.257917383114 TCL: Step 6000: Recalculated 305 forces TIMING: 6000 CPU: 78.677, 0.0138279/step Wall: 162.971, 0.0252567/step, 0.0982203 hours remaining, 15324 kB of memory 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 3314.3530 2528.2042 376.2827 40.4934 -44509.9813 4095.2912 0.0000 0.0000 9633.8511 -24521.5057 285.5865 -24381.0158 -24375.0883 286.7382 800.7053 -1181.2928 125000.0000 -1193.9970 -1192.2408 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 TCL: Adding atoms prior to reconfiguring forces at 6009 TCL: Recalculating forces at 6010 TCL: Center of mass = 7.12852615191 -0.0322749709083 -0.115619428635 TCL: atom 1: phi = -0.269202419849 TCL: Step 6010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6019 TCL: Recalculating forces at 6020 TCL: Center of mass = 7.14619705449 -0.0323462753076 -0.116073072703 TCL: atom 1: phi = -0.274402666855 TCL: Step 6020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6029 TCL: Recalculating forces at 6030 TCL: Center of mass = 7.16539750232 -0.0321113997431 -0.118636945171 TCL: atom 1: phi = -0.279976801672 TCL: Step 6030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6039 TCL: Recalculating forces at 6040 TCL: Center of mass = 7.18477560342 -0.0326342782877 -0.120556890647 TCL: atom 1: phi = -0.291951116314 TCL: Step 6040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6049 TCL: Recalculating forces at 6050 TCL: Center of mass = 7.20338769542 -0.031227872716 -0.124184387373 TCL: atom 1: phi = -0.304882875225 TCL: Step 6050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6059 TCL: Recalculating forces at 6060 TCL: Center of mass = 7.22281996421 -0.0294118416027 -0.127720682113 TCL: atom 1: phi = -0.300602710482 TCL: Step 6060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6069 TCL: Recalculating forces at 6070 TCL: Center of mass = 7.24315870591 -0.0270635131201 -0.130593382263 TCL: atom 1: phi = -0.296065317117 TCL: Step 6070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6079 TCL: Recalculating forces at 6080 TCL: Center of mass = 7.26298654516 -0.0246732493482 -0.132348827772 TCL: atom 1: phi = -0.299422937531 TCL: Step 6080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6089 TCL: Recalculating forces at 6090 TCL: Center of mass = 7.28268211237 -0.0224310957135 -0.134777367104 TCL: atom 1: phi = -0.304843103115 TCL: Step 6090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6099 TCL: Recalculating forces at 6100 TCL: Center of mass = 7.30227430223 -0.020533607424 -0.137195222184 TCL: atom 1: phi = -0.301678514195 TCL: Step 6100: Recalculated 305 forces TIMING: 6100 CPU: 80.0578, 0.0138079/step Wall: 165.501, 0.0252982/step, 0.0976791 hours remaining, 15324 kB of memory in use. ENERGY: 6100 3371.4076 2433.1612 390.4014 31.7211 -44369.0936 3915.9639 0.0000 0.0000 9675.3527 -24551.0858 286.8168 -24408.5217 -24412.6441 286.6557 166.2579 -1868.0787 125000.0000 -1459.9426 -1462.6069 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 TCL: Adding atoms prior to reconfiguring forces at 6109 TCL: Recalculating forces at 6110 TCL: Center of mass = 7.32243830574 -0.020788470944 -0.139026805156 TCL: atom 1: phi = -0.297655249527 TCL: Step 6110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6119 TCL: Recalculating forces at 6120 TCL: Center of mass = 7.34161295751 -0.0210922150499 -0.141604405078 TCL: atom 1: phi = -0.297432946242 TCL: Step 6120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6129 TCL: Recalculating forces at 6130 TCL: Center of mass = 7.3603099337 -0.0233375415488 -0.143934264055 TCL: atom 1: phi = -0.298393289813 TCL: Step 6130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6139 TCL: Recalculating forces at 6140 TCL: Center of mass = 7.37796076222 -0.0259762197517 -0.146398413502 TCL: atom 1: phi = -0.302420739695 TCL: Step 6140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6149 TCL: Recalculating forces at 6150 TCL: Center of mass = 7.39443908327 -0.0277743151178 -0.148662973331 TCL: atom 1: phi = -0.304403002338 TCL: Step 6150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6159 TCL: Recalculating forces at 6160 TCL: Center of mass = 7.41110520728 -0.0285882767493 -0.152117223774 TCL: atom 1: phi = -0.304235127442 TCL: Step 6160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6169 TCL: Recalculating forces at 6170 TCL: Center of mass = 7.42493102865 -0.0304243249915 -0.155113484562 TCL: atom 1: phi = -0.304084184726 TCL: Step 6170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6179 TCL: Recalculating forces at 6180 TCL: Center of mass = 7.43800022599 -0.0338069017063 -0.157657816332 TCL: atom 1: phi = -0.304765953269 TCL: Step 6180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6189 TCL: Recalculating forces at 6190 TCL: Center of mass = 7.45211970026 -0.0358263042571 -0.159513177985 TCL: atom 1: phi = -0.289336896216 TCL: Step 6190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6199 TCL: Recalculating forces at 6200 TCL: Center of mass = 7.4658603792 -0.0368903402993 -0.160821542465 TCL: atom 1: phi = -0.279506968068 TCL: Step 6200: Recalculated 305 forces TIMING: 6200 CPU: 81.4456, 0.0138779/step Wall: 168.068, 0.0256748/step, 0.0984201 hours remaining, 15324 kB of memory in use. ENERGY: 6200 3330.9274 2464.1542 393.6135 39.9705 -44404.2825 3922.4548 0.0000 0.0000 9710.2309 -24542.9311 287.8508 -24400.4760 -24403.7435 286.4094 334.2779 -1874.4172 125000.0000 -1590.6607 -1586.5153 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 TCL: Adding atoms prior to reconfiguring forces at 6209 TCL: Recalculating forces at 6210 TCL: Center of mass = 7.48237522718 -0.0383663140441 -0.160384541973 TCL: atom 1: phi = -0.279445590888 TCL: Step 6210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6219 TCL: Recalculating forces at 6220 TCL: Center of mass = 7.49817094683 -0.0396178182258 -0.162212507863 TCL: atom 1: phi = -0.27971779184 TCL: Step 6220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6229 TCL: Recalculating forces at 6230 TCL: Center of mass = 7.51350985153 -0.0400910378674 -0.164847925349 TCL: atom 1: phi = -0.282015161736 TCL: Step 6230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6239 TCL: Recalculating forces at 6240 TCL: Center of mass = 7.52846019683 -0.0404734182576 -0.166113183549 TCL: atom 1: phi = -0.291663310854 TCL: Step 6240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6249 TCL: Recalculating forces at 6250 TCL: Center of mass = 7.5415943155 -0.0408822776602 -0.167684453237 TCL: atom 1: phi = -0.297549761606 TCL: Step 6250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6259 TCL: Recalculating forces at 6260 TCL: Center of mass = 7.55391711538 -0.0423624356045 -0.168730528567 TCL: atom 1: phi = -0.300978617813 TCL: Step 6260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6269 TCL: Recalculating forces at 6270 TCL: Center of mass = 7.56424132104 -0.0455889744585 -0.168266889179 TCL: atom 1: phi = -0.307356480212 TCL: Step 6270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6279 TCL: Recalculating forces at 6280 TCL: Center of mass = 7.57439016005 -0.0490506706943 -0.165896817552 TCL: atom 1: phi = -0.312958318107 TCL: Step 6280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6289 TCL: Recalculating forces at 6290 TCL: Center of mass = 7.5836091413 -0.0535056172909 -0.164705043772 TCL: atom 1: phi = -0.316699300999 TCL: Step 6290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6299 TCL: Recalculating forces at 6300 TCL: Center of mass = 7.5941809843 -0.0591604851315 -0.161650073511 TCL: atom 1: phi = -0.31256738385 TCL: Step 6300: Recalculated 305 forces TIMING: 6300 CPU: 82.8204, 0.0137479/step Wall: 170.617, 0.0254905/step, 0.0970057 hours remaining, 15324 kB of memory in use. ENERGY: 6300 3312.0653 2473.4358 387.7059 38.6058 -44274.5856 3950.2947 0.0000 0.0000 9602.0877 -24510.3904 284.6450 -24367.7187 -24370.6891 287.3968 649.2258 -1603.4815 125000.0000 -1560.8665 -1563.0997 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 TCL: Adding atoms prior to reconfiguring forces at 6309 TCL: Recalculating forces at 6310 TCL: Center of mass = 7.60564305692 -0.0646161950134 -0.158565761349 TCL: atom 1: phi = -0.30928153913 TCL: Step 6310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6319 TCL: Recalculating forces at 6320 TCL: Center of mass = 7.61732134294 -0.0688336518288 -0.155028783563 TCL: atom 1: phi = -0.303178021392 TCL: Step 6320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6329 TCL: Recalculating forces at 6330 TCL: Center of mass = 7.63032532862 -0.0720985138117 -0.150663243245 TCL: atom 1: phi = -0.303513343425 TCL: Step 6330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6339 TCL: Recalculating forces at 6340 TCL: Center of mass = 7.64413622817 -0.0731945497579 -0.146873970162 TCL: atom 1: phi = -0.301342655914 TCL: Step 6340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6349 TCL: Recalculating forces at 6350 TCL: Center of mass = 7.65891946709 -0.0738456066232 -0.14446451381 TCL: atom 1: phi = -0.290889553472 TCL: Step 6350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6359 TCL: Recalculating forces at 6360 TCL: Center of mass = 7.67419973951 -0.0738274555178 -0.144120701646 TCL: atom 1: phi = -0.282723531989 TCL: Step 6360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6369 TCL: Recalculating forces at 6370 TCL: Center of mass = 7.69026402828 -0.0736051069311 -0.144934013736 TCL: atom 1: phi = -0.279496400735 TCL: Step 6370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6379 TCL: Recalculating forces at 6380 TCL: Center of mass = 7.70455439339 -0.0743792737912 -0.147915546318 TCL: atom 1: phi = -0.277314871123 TCL: Step 6380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6389 TCL: Recalculating forces at 6390 TCL: Center of mass = 7.71837626973 -0.0742838726204 -0.149932453096 TCL: atom 1: phi = -0.272624165235 TCL: Step 6390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6399 TCL: Recalculating forces at 6400 TCL: Center of mass = 7.73245410687 -0.075749312651 -0.150438306035 TCL: atom 1: phi = -0.277124910752 TCL: Step 6400: Recalculated 305 forces TIMING: 6400 CPU: 84.2062, 0.0138579/step Wall: 173.188, 0.0257027/step, 0.0970992 hours remaining, 15324 kB of memory in use. ENERGY: 6400 3377.8783 2418.1533 401.6731 34.6218 -44419.0984 4024.3707 0.0000 0.0000 9602.5795 -24559.8217 284.6595 -24416.4420 -24421.4384 287.0978 953.1490 -1451.5441 125000.0000 -1589.1567 -1591.1228 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 TCL: Adding atoms prior to reconfiguring forces at 6409 TCL: Recalculating forces at 6410 TCL: Center of mass = 7.74581926778 -0.0771750519785 -0.150812996894 TCL: atom 1: phi = -0.279695235656 TCL: Step 6410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6419 TCL: Recalculating forces at 6420 TCL: Center of mass = 7.7592165176 -0.0785124696073 -0.149044273143 TCL: atom 1: phi = -0.280709598245 TCL: Step 6420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6429 TCL: Recalculating forces at 6430 TCL: Center of mass = 7.77131938718 -0.0788681695665 -0.147193437085 TCL: atom 1: phi = -0.27199329739 TCL: Step 6430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6439 TCL: Recalculating forces at 6440 TCL: Center of mass = 7.78453878099 -0.0796377462346 -0.145266195855 TCL: atom 1: phi = -0.270667017097 TCL: Step 6440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6449 TCL: Recalculating forces at 6450 TCL: Center of mass = 7.79725189824 -0.0810531997469 -0.141922125904 TCL: atom 1: phi = -0.267847023749 TCL: Step 6450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6459 TCL: Recalculating forces at 6460 TCL: Center of mass = 7.81001134549 -0.081036295827 -0.13886583532 TCL: atom 1: phi = -0.265137238991 TCL: Step 6460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6469 TCL: Recalculating forces at 6470 TCL: Center of mass = 7.8218638697 -0.0827898955119 -0.137985631221 TCL: atom 1: phi = -0.25982042391 TCL: Step 6470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6479 TCL: Recalculating forces at 6480 TCL: Center of mass = 7.83313301136 -0.085180495738 -0.137487337708 TCL: atom 1: phi = -0.260823421334 TCL: Step 6480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6489 TCL: Recalculating forces at 6490 TCL: Center of mass = 7.84572684756 -0.087988044076 -0.137599967424 TCL: atom 1: phi = -0.262016249493 TCL: Step 6490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6499 TCL: Recalculating forces at 6500 TCL: Center of mass = 7.85881583237 -0.0899172524413 -0.137017539255 TCL: atom 1: phi = -0.264970748444 TCL: Step 6500: Recalculated 305 forces TIMING: 6500 CPU: 85.589, 0.0138279/step Wall: 175.702, 0.0251482/step, 0.0943056 hours remaining, 15324 kB of memory in use. ENERGY: 6500 3407.1593 2421.0558 379.5969 43.2293 -44231.8331 3819.9057 0.0000 0.0000 9568.4457 -24592.4404 283.6477 -24448.0520 -24456.3025 285.0063 831.4177 -1795.8947 125000.0000 -1588.0073 -1589.3129 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 TCL: Adding atoms prior to reconfiguring forces at 6509 TCL: Recalculating forces at 6510 TCL: Center of mass = 7.87263641069 -0.0924402580525 -0.137224961988 TCL: atom 1: phi = -0.272139590274 TCL: Step 6510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6519 TCL: Recalculating forces at 6520 TCL: Center of mass = 7.88589971654 -0.0957647431435 -0.137364872595 TCL: atom 1: phi = -0.280802889834 TCL: Step 6520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6529 TCL: Recalculating forces at 6530 TCL: Center of mass = 7.89957931644 -0.0989167521839 -0.135487990306 TCL: atom 1: phi = -0.288456460093 TCL: Step 6530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6539 TCL: Recalculating forces at 6540 TCL: Center of mass = 7.9128445508 -0.104479241361 -0.134621959546 TCL: atom 1: phi = -0.292502859055 TCL: Step 6540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6549 TCL: Recalculating forces at 6550 TCL: Center of mass = 7.92512928068 -0.108381272719 -0.132177915341 TCL: atom 1: phi = -0.29493483227 TCL: Step 6550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6559 TCL: Recalculating forces at 6560 TCL: Center of mass = 7.93808125318 -0.112992361717 -0.130502449408 TCL: atom 1: phi = -0.290936541391 TCL: Step 6560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6569 TCL: Recalculating forces at 6570 TCL: Center of mass = 7.95032879928 -0.117150909899 -0.129701184644 TCL: atom 1: phi = -0.281708700586 TCL: Step 6570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6579 TCL: Recalculating forces at 6580 TCL: Center of mass = 7.9629984028 -0.121467965681 -0.127862071171 TCL: atom 1: phi = -0.279359210863 TCL: Step 6580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6589 TCL: Recalculating forces at 6590 TCL: Center of mass = 7.97394481954 -0.12513118081 -0.125926796654 TCL: atom 1: phi = -0.283238482474 TCL: Step 6590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6599 TCL: Recalculating forces at 6600 TCL: Center of mass = 7.98584260566 -0.127383001676 -0.124863638523 TCL: atom 1: phi = -0.284636317297 TCL: Step 6600: Recalculated 305 forces 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: 6600 CPU: 86.9688, 0.0137979/step Wall: 178.29, 0.0258743/step, 0.09631 hours remaining, 15324 kB of memory in use. ENERGY: 6600 3261.2619 2406.6883 383.9559 39.1479 -44420.3520 3971.8050 0.0000 0.0000 9765.2056 -24592.2874 289.4804 -24451.2647 -24446.1366 286.7208 995.6212 -1701.5896 125000.0000 -1706.6862 -1702.7748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600 TCL: Adding atoms prior to reconfiguring forces at 6609 TCL: Recalculating forces at 6610 TCL: Center of mass = 7.99969996776 -0.13060927233 -0.125040698485 TCL: atom 1: phi = -0.289814666553 TCL: Step 6610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6619 TCL: Recalculating forces at 6620 TCL: Center of mass = 8.01297375015 -0.133009382041 -0.125817857908 TCL: atom 1: phi = -0.294535422123 TCL: Step 6620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6629 TCL: Recalculating forces at 6630 TCL: Center of mass = 8.02758496945 -0.133642816139 -0.12535892373 TCL: atom 1: phi = -0.290586980266 TCL: Step 6630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6639 TCL: Recalculating forces at 6640 TCL: Center of mass = 8.04194541377 -0.133526937529 -0.125119430351 TCL: atom 1: phi = -0.287399169276 TCL: Step 6640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6649 TCL: Recalculating forces at 6650 TCL: Center of mass = 8.05644778258 -0.1330672312 -0.127245500273 TCL: atom 1: phi = -0.2821424959 TCL: Step 6650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6659 TCL: Recalculating forces at 6660 TCL: Center of mass = 8.07255886637 -0.131942195731 -0.129648355986 TCL: atom 1: phi = -0.274580727281 TCL: Step 6660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6669 TCL: Recalculating forces at 6670 TCL: Center of mass = 8.08839539259 -0.132562589001 -0.131594229318 TCL: atom 1: phi = -0.255844192366 TCL: Step 6670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6679 TCL: Recalculating forces at 6680 TCL: Center of mass = 8.10416384323 -0.133615994433 -0.133232736727 TCL: atom 1: phi = -0.240774937308 TCL: Step 6680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6689 TCL: Recalculating forces at 6690 TCL: Center of mass = 8.12199106606 -0.135913818534 -0.135903989534 TCL: atom 1: phi = -0.230197553069 TCL: Step 6690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6699 TCL: Recalculating forces at 6700 TCL: Center of mass = 8.14026128067 -0.138094171116 -0.139636337662 TCL: atom 1: phi = -0.232613540831 TCL: Step 6700: Recalculated 305 forces TIMING: 6700 CPU: 88.3326, 0.0136379/step Wall: 180.755, 0.0246486/step, 0.0910627 hours remaining, 15324 kB of memory in use. ENERGY: 6700 3340.7094 2434.2800 389.2030 34.9188 -44442.8625 4028.6416 0.0000 0.0000 9627.5914 -24587.5183 285.4010 -24442.3769 -24451.6410 287.3896 812.5191 -1654.9430 125000.0000 -1611.3532 -1608.7288 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 TCL: Adding atoms prior to reconfiguring forces at 6709 TCL: Recalculating forces at 6710 TCL: Center of mass = 8.15777086178 -0.141430508196 -0.141413936606 TCL: atom 1: phi = -0.238244258965 TCL: Step 6710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6719 TCL: Recalculating forces at 6720 TCL: Center of mass = 8.1753527632 -0.144344177186 -0.143397284094 TCL: atom 1: phi = -0.244769516488 TCL: Step 6720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6729 TCL: Recalculating forces at 6730 TCL: Center of mass = 8.19326734382 -0.14492515806 -0.14510102 TCL: atom 1: phi = -0.253053704114 TCL: Step 6730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6739 TCL: Recalculating forces at 6740 TCL: Center of mass = 8.21072764974 -0.146887193848 -0.147474976104 TCL: atom 1: phi = -0.262693358635 TCL: Step 6740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6749 TCL: Recalculating forces at 6750 TCL: Center of mass = 8.22695079397 -0.148110689622 -0.150232485513 TCL: atom 1: phi = -0.264042501046 TCL: Step 6750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6759 TCL: Recalculating forces at 6760 TCL: Center of mass = 8.2419577378 -0.149914169989 -0.153295710828 TCL: atom 1: phi = -0.26295053645 TCL: Step 6760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6769 TCL: Recalculating forces at 6770 TCL: Center of mass = 8.25782898866 -0.150472763795 -0.155090282689 TCL: atom 1: phi = -0.260026472395 TCL: Step 6770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6779 TCL: Recalculating forces at 6780 TCL: Center of mass = 8.2718369152 -0.149542091759 -0.156998928632 TCL: atom 1: phi = -0.257134799038 TCL: Step 6780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6789 TCL: Recalculating forces at 6790 TCL: Center of mass = 8.28580081624 -0.150685802788 -0.158174829211 TCL: atom 1: phi = -0.255092869341 TCL: Step 6790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6799 TCL: Recalculating forces at 6800 TCL: Center of mass = 8.2993133471 -0.152318192838 -0.157555791462 TCL: atom 1: phi = -0.254231544849 TCL: Step 6800: Recalculated 305 forces TIMING: 6800 CPU: 89.6854, 0.0135279/step Wall: 183.27, 0.0251537/step, 0.0922304 hours remaining, 15324 kB of memory in use. ENERGY: 6800 3315.0722 2452.7160 382.5056 43.8482 -44514.3828 4098.3775 0.0000 0.0000 9613.9213 -24607.9420 284.9957 -24462.9718 -24470.4084 287.6081 1221.3712 -1164.0368 125000.0000 -1212.8716 -1216.2233 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 TCL: Adding atoms prior to reconfiguring forces at 6809 TCL: Recalculating forces at 6810 TCL: Center of mass = 8.31195174117 -0.154548616372 -0.157086648845 TCL: atom 1: phi = -0.253281968171 TCL: Step 6810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6819 TCL: Recalculating forces at 6820 TCL: Center of mass = 8.32640860538 -0.156911674485 -0.15719693452 TCL: atom 1: phi = -0.255132181378 TCL: Step 6820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6829 TCL: Recalculating forces at 6830 TCL: Center of mass = 8.34117767461 -0.157918564199 -0.157845447603 TCL: atom 1: phi = -0.259728963242 TCL: Step 6830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6839 TCL: Recalculating forces at 6840 TCL: Center of mass = 8.3560506712 -0.160162676404 -0.158620341675 TCL: atom 1: phi = -0.256788452175 TCL: Step 6840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6849 TCL: Recalculating forces at 6850 TCL: Center of mass = 8.36841203222 -0.164281245539 -0.16098382568 TCL: atom 1: phi = -0.252236352313 TCL: Step 6850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6859 TCL: Recalculating forces at 6860 TCL: Center of mass = 8.38040043007 -0.168824240934 -0.163770192324 TCL: atom 1: phi = -0.248446924851 TCL: Step 6860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6869 TCL: Recalculating forces at 6870 TCL: Center of mass = 8.3906868611 -0.172035815161 -0.165511179183 TCL: atom 1: phi = -0.247131671089 TCL: Step 6870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6879 TCL: Recalculating forces at 6880 TCL: Center of mass = 8.40024612275 -0.173580491428 -0.165814437279 TCL: atom 1: phi = -0.243051209497 TCL: Step 6880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6889 TCL: Recalculating forces at 6890 TCL: Center of mass = 8.41041107923 -0.175112204261 -0.165424168036 TCL: atom 1: phi = -0.243762703608 TCL: Step 6890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6899 TCL: Recalculating forces at 6900 TCL: Center of mass = 8.42064734324 -0.176172844996 -0.166625739074 TCL: atom 1: phi = -0.242262036509 TCL: Step 6900: Recalculated 305 forces 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: 6900 CPU: 91.0632, 0.0137779/step Wall: 185.856, 0.0258552/step, 0.0940842 hours remaining, 15324 kB of memory in use. ENERGY: 6900 3391.9124 2426.3627 375.8762 38.1240 -44483.0977 3985.4491 0.0000 0.0000 9674.3924 -24590.9810 286.7884 -24447.5808 -24450.8362 287.2999 522.3947 -1724.6718 125000.0000 -1451.1995 -1446.4456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900 TCL: Adding atoms prior to reconfiguring forces at 6909 TCL: Recalculating forces at 6910 TCL: Center of mass = 8.4331102868 -0.177124067377 -0.167462084779 TCL: atom 1: phi = -0.234757949382 TCL: Step 6910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6919 TCL: Recalculating forces at 6920 TCL: Center of mass = 8.44508985093 -0.17807329754 -0.168824165415 TCL: atom 1: phi = -0.227413495759 TCL: Step 6920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6929 TCL: Recalculating forces at 6930 TCL: Center of mass = 8.4571945926 -0.179848881622 -0.169636399502 TCL: atom 1: phi = -0.229110777601 TCL: Step 6930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6939 TCL: Recalculating forces at 6940 TCL: Center of mass = 8.46784323143 -0.181703947967 -0.168345235399 TCL: atom 1: phi = -0.227398825639 TCL: Step 6940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6949 TCL: Recalculating forces at 6950 TCL: Center of mass = 8.47747312142 -0.18271891289 -0.168205970813 TCL: atom 1: phi = -0.218717996883 TCL: Step 6950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6959 TCL: Recalculating forces at 6960 TCL: Center of mass = 8.48817645744 -0.184748851076 -0.168845087945 TCL: atom 1: phi = -0.212128984289 TCL: Step 6960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6969 TCL: Recalculating forces at 6970 TCL: Center of mass = 8.49785362037 -0.186675264174 -0.169277793097 TCL: atom 1: phi = -0.210109454725 TCL: Step 6970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6979 TCL: Recalculating forces at 6980 TCL: Center of mass = 8.50899253861 -0.189971884447 -0.169790502282 TCL: atom 1: phi = -0.211983624814 TCL: Step 6980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6989 TCL: Recalculating forces at 6990 TCL: Center of mass = 8.52096481432 -0.192012015745 -0.169822774335 TCL: atom 1: phi = -0.21223079902 TCL: Step 6990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 6999 TCL: Recalculating forces at 7000 TCL: Center of mass = 8.53295320536 -0.191961620537 -0.170650219494 TCL: atom 1: phi = -0.215384689078 TCL: Step 7000: Recalculated 305 forces TIMING: 7000 CPU: 92.4469, 0.0138379/step Wall: 188.338, 0.0248258/step, 0.0896489 hours remaining, 15324 kB of memory 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 3354.9725 2404.4926 386.3187 34.4235 -44493.8696 4077.6822 0.0000 0.0000 9666.6581 -24569.3221 286.5591 -24426.4600 -24427.5245 286.8959 798.3470 -1175.6530 125000.0000 -1246.8116 -1246.3078 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 TCL: Adding atoms prior to reconfiguring forces at 7009 TCL: Recalculating forces at 7010 TCL: Center of mass = 8.54507727148 -0.192625411463 -0.171962242114 TCL: atom 1: phi = -0.220168471571 TCL: Step 7010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7019 TCL: Recalculating forces at 7020 TCL: Center of mass = 8.55789440241 -0.193845893122 -0.174415173598 TCL: atom 1: phi = -0.222180890882 TCL: Step 7020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7029 TCL: Recalculating forces at 7030 TCL: Center of mass = 8.57111830962 -0.194615293736 -0.176947610238 TCL: atom 1: phi = -0.219236666841 TCL: Step 7030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7039 TCL: Recalculating forces at 7040 TCL: Center of mass = 8.58355203722 -0.194463579072 -0.178952353951 TCL: atom 1: phi = -0.216948186486 TCL: Step 7040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7049 TCL: Recalculating forces at 7050 TCL: Center of mass = 8.59556338111 -0.193919324908 -0.180636492326 TCL: atom 1: phi = -0.219644344549 TCL: Step 7050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7059 TCL: Recalculating forces at 7060 TCL: Center of mass = 8.60600693429 -0.194125974614 -0.181659162906 TCL: atom 1: phi = -0.219406494752 TCL: Step 7060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7069 TCL: Recalculating forces at 7070 TCL: Center of mass = 8.615050932 -0.197178667268 -0.181684111712 TCL: atom 1: phi = -0.215332970004 TCL: Step 7070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7079 TCL: Recalculating forces at 7080 TCL: Center of mass = 8.6236495272 -0.200089390635 -0.179425168052 TCL: atom 1: phi = -0.210305809598 TCL: Step 7080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7089 TCL: Recalculating forces at 7090 TCL: Center of mass = 8.63107765052 -0.203513080671 -0.177924255529 TCL: atom 1: phi = -0.205148623845 TCL: Step 7090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7099 TCL: Recalculating forces at 7100 TCL: Center of mass = 8.63913759528 -0.207552292972 -0.176416879999 TCL: atom 1: phi = -0.205088455454 TCL: Step 7100: Recalculated 305 forces TIMING: 7100 CPU: 93.8077, 0.0136079/step Wall: 190.909, 0.0257112/step, 0.0921317 hours remaining, 15324 kB of memory in use. ENERGY: 7100 3399.7677 2455.3189 372.4586 50.1616 -44564.0501 4073.8279 0.0000 0.0000 9658.4776 -24554.0378 286.3166 -24410.7164 -24413.1110 286.4689 823.0082 -1340.9313 125000.0000 -1196.0295 -1197.9428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100 WRITING COORDINATES TO DCD FILE AT STEP 7100 WRITING COORDINATES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 7109 TCL: Recalculating forces at 7110 TCL: Center of mass = 8.64672616952 -0.211362364027 -0.175320801291 TCL: atom 1: phi = -0.204819456938 TCL: Step 7110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7119 TCL: Recalculating forces at 7120 TCL: Center of mass = 8.65433820565 -0.214916156242 -0.176161472778 TCL: atom 1: phi = -0.197806337995 TCL: Step 7120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7129 TCL: Recalculating forces at 7130 TCL: Center of mass = 8.66245985076 -0.217722466154 -0.178433324081 TCL: atom 1: phi = -0.191859638877 TCL: Step 7130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7139 TCL: Recalculating forces at 7140 TCL: Center of mass = 8.66985980811 -0.219463279804 -0.177653164627 TCL: atom 1: phi = -0.188758784075 TCL: Step 7140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7149 TCL: Recalculating forces at 7150 TCL: Center of mass = 8.67684652153 -0.222881975713 -0.177921211301 TCL: atom 1: phi = -0.184543106676 TCL: Step 7150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7159 TCL: Recalculating forces at 7160 TCL: Center of mass = 8.68429386645 -0.226235569922 -0.177959852568 TCL: atom 1: phi = -0.175542730105 TCL: Step 7160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7169 TCL: Recalculating forces at 7170 TCL: Center of mass = 8.6932211701 -0.229968016026 -0.17749406732 TCL: atom 1: phi = -0.179866154078 TCL: Step 7170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7179 TCL: Recalculating forces at 7180 TCL: Center of mass = 8.70286474094 -0.233231520789 -0.177545484241 TCL: atom 1: phi = -0.189822930741 TCL: Step 7180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7189 TCL: Recalculating forces at 7190 TCL: Center of mass = 8.71226197955 -0.235245927493 -0.176367045841 TCL: atom 1: phi = -0.189187718816 TCL: Step 7190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7199 TCL: Recalculating forces at 7200 TCL: Center of mass = 8.72184029447 -0.237138221373 -0.174843788419 TCL: atom 1: phi = -0.182140378156 TCL: Step 7200: Recalculated 305 forces TIMING: 7200 CPU: 95.1915, 0.0138379/step Wall: 193.434, 0.0252443/step, 0.0897576 hours remaining, 15324 kB of memory in use. ENERGY: 7200 3429.1590 2484.6501 369.4997 36.8454 -44475.2787 4036.8063 0.0000 0.0000 9590.2681 -24528.0502 284.2946 -24384.4572 -24386.8873 286.2396 865.1459 -1319.3667 125000.0000 -1330.7555 -1330.7386 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 TCL: Adding atoms prior to reconfiguring forces at 7209 TCL: Recalculating forces at 7210 TCL: Center of mass = 8.72984356055 -0.240213555345 -0.17295791664 TCL: atom 1: phi = -0.18008439451 TCL: Step 7210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7219 TCL: Recalculating forces at 7220 TCL: Center of mass = 8.73809288396 -0.24340442092 -0.171734461174 TCL: atom 1: phi = -0.175830813748 TCL: Step 7220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7229 TCL: Recalculating forces at 7230 TCL: Center of mass = 8.74631013308 -0.245817076183 -0.17100525423 TCL: atom 1: phi = -0.161351978263 TCL: Step 7230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7239 TCL: Recalculating forces at 7240 TCL: Center of mass = 8.75423767771 -0.249837329856 -0.169586680815 TCL: atom 1: phi = -0.155763048157 TCL: Step 7240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7249 TCL: Recalculating forces at 7250 TCL: Center of mass = 8.7631758404 -0.253834325429 -0.169696370671 TCL: atom 1: phi = -0.159120122218 TCL: Step 7250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7259 TCL: Recalculating forces at 7260 TCL: Center of mass = 8.77130957676 -0.259593506833 -0.169703703803 TCL: atom 1: phi = -0.163234435227 TCL: Step 7260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7269 TCL: Recalculating forces at 7270 TCL: Center of mass = 8.78008051825 -0.265301728856 -0.168685455807 TCL: atom 1: phi = -0.160343716735 TCL: Step 7270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7279 TCL: Recalculating forces at 7280 TCL: Center of mass = 8.79042383819 -0.26989599189 -0.16725640463 TCL: atom 1: phi = -0.16701563905 TCL: Step 7280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7289 TCL: Recalculating forces at 7290 TCL: Center of mass = 8.80211886589 -0.27420578875 -0.165188016513 TCL: atom 1: phi = -0.158339016966 TCL: Step 7290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7299 TCL: Recalculating forces at 7300 TCL: Center of mass = 8.81452947803 -0.276548168084 -0.165524680603 TCL: atom 1: phi = -0.152864223957 TCL: Step 7300: Recalculated 305 forces TIMING: 7300 CPU: 96.6003, 0.0140879/step Wall: 195.96, 0.0252585/step, 0.0891064 hours remaining, 15324 kB of memory in use. ENERGY: 7300 3422.8912 2446.0876 388.2483 39.7354 -44570.3811 4092.7107 0.0000 0.0000 9680.0404 -24500.6675 286.9558 -24357.7291 -24359.0376 286.7942 1013.1977 -1384.4148 125000.0000 -1238.4214 -1239.0009 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 TCL: Adding atoms prior to reconfiguring forces at 7309 TCL: Recalculating forces at 7310 TCL: Center of mass = 8.8269809486 -0.278338993855 -0.16631121518 TCL: atom 1: phi = -0.151599216563 TCL: Step 7310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7319 TCL: Recalculating forces at 7320 TCL: Center of mass = 8.83816560779 -0.277771125891 -0.166057757891 TCL: atom 1: phi = -0.160930445514 TCL: Step 7320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7329 TCL: Recalculating forces at 7330 TCL: Center of mass = 8.84868517696 -0.277391901678 -0.166305337692 TCL: atom 1: phi = -0.161766897321 TCL: Step 7330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7339 TCL: Recalculating forces at 7340 TCL: Center of mass = 8.85899001957 -0.278629850701 -0.166651855259 TCL: atom 1: phi = -0.162720635954 TCL: Step 7340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7349 TCL: Recalculating forces at 7350 TCL: Center of mass = 8.87032706043 -0.28149247618 -0.167762544709 TCL: atom 1: phi = -0.157885571259 TCL: Step 7350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7359 TCL: Recalculating forces at 7360 TCL: Center of mass = 8.88113118897 -0.28596608341 -0.168364722376 TCL: atom 1: phi = -0.152574492219 TCL: Step 7360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7369 TCL: Recalculating forces at 7370 TCL: Center of mass = 8.89089907027 -0.292166852438 -0.16770497983 TCL: atom 1: phi = -0.147020799206 TCL: Step 7370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7379 TCL: Recalculating forces at 7380 TCL: Center of mass = 8.90109014377 -0.2997274353 -0.16765645331 TCL: atom 1: phi = -0.145382673221 TCL: Step 7380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7389 TCL: Recalculating forces at 7390 TCL: Center of mass = 8.91083311043 -0.30627301522 -0.16784377695 TCL: atom 1: phi = -0.143432083998 TCL: Step 7390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7399 TCL: Recalculating forces at 7400 TCL: Center of mass = 8.92140471891 -0.311596801855 -0.168054023309 TCL: atom 1: phi = -0.134918584415 TCL: Step 7400: Recalculated 305 forces TIMING: 7400 CPU: 97.9821, 0.0138179/step Wall: 198.882, 0.0292233/step, 0.102282 hours remaining, 15324 kB of memory in use. ENERGY: 7400 3368.1920 2421.2357 375.6327 41.6800 -44496.1892 4064.1332 0.0000 0.0000 9704.6434 -24520.6722 287.6851 -24379.4201 -24372.6849 287.2281 827.8444 -1470.3459 125000.0000 -1119.2345 -1117.3330 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 TCL: Adding atoms prior to reconfiguring forces at 7409 TCL: Recalculating forces at 7410 TCL: Center of mass = 8.93130808724 -0.314768909184 -0.166963133143 TCL: atom 1: phi = -0.131179880656 TCL: Step 7410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7419 TCL: Recalculating forces at 7420 TCL: Center of mass = 8.94157977223 -0.3183543913 -0.165546915183 TCL: atom 1: phi = -0.12365429256 TCL: Step 7420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7429 TCL: Recalculating forces at 7430 TCL: Center of mass = 8.95332260935 -0.322566761392 -0.163593965325 TCL: atom 1: phi = -0.127521976595 TCL: Step 7430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7439 TCL: Recalculating forces at 7440 TCL: Center of mass = 8.96573693538 -0.327398525017 -0.163766927451 TCL: atom 1: phi = -0.131048225381 TCL: Step 7440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7449 TCL: Recalculating forces at 7450 TCL: Center of mass = 8.97857410151 -0.331096755933 -0.164851825241 TCL: atom 1: phi = -0.143446490163 TCL: Step 7450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7459 TCL: Recalculating forces at 7460 TCL: Center of mass = 8.99228161704 -0.334080984426 -0.165740267676 TCL: atom 1: phi = -0.143822819697 TCL: Step 7460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7469 TCL: Recalculating forces at 7470 TCL: Center of mass = 9.00494461431 -0.336492955549 -0.165924414451 TCL: atom 1: phi = -0.142709250244 TCL: Step 7470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7479 TCL: Recalculating forces at 7480 TCL: Center of mass = 9.01643798097 -0.338222518368 -0.167970380456 TCL: atom 1: phi = -0.134300055614 TCL: Step 7480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7489 TCL: Recalculating forces at 7490 TCL: Center of mass = 9.02770266992 -0.338085717176 -0.169577437654 TCL: atom 1: phi = -0.127210200611 TCL: Step 7490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7499 TCL: Recalculating forces at 7500 TCL: Center of mass = 9.03767663904 -0.336376778889 -0.169282974418 TCL: atom 1: phi = -0.128596082735 TCL: Step 7500: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES TIMING: 7500 CPU: 99.3749, 0.0139279/step Wall: 201.588, 0.0270653/step, 0.0939766 hours remaining, 15324 kB of memory in use. ENERGY: 7500 3331.7004 2503.4567 377.7003 38.3157 -44631.2679 4170.9107 0.0000 0.0000 9742.0194 -24467.1647 288.7931 -24326.0800 -24319.5331 287.6603 900.6285 -1400.9295 125000.0000 -1225.6684 -1222.6054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 7509 TCL: Recalculating forces at 7510 TCL: Center of mass = 9.04922873848 -0.33528128605 -0.169595653903 TCL: atom 1: phi = -0.140352754874 TCL: Step 7510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7519 TCL: Recalculating forces at 7520 TCL: Center of mass = 9.06163963714 -0.334600761816 -0.168599953721 TCL: atom 1: phi = -0.154125516013 TCL: Step 7520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7529 TCL: Recalculating forces at 7530 TCL: Center of mass = 9.07660352799 -0.334845517752 -0.169411202814 TCL: atom 1: phi = -0.161010413614 TCL: Step 7530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7539 TCL: Recalculating forces at 7540 TCL: Center of mass = 9.09117969659 -0.333838902136 -0.167958664102 TCL: atom 1: phi = -0.16589080862 TCL: Step 7540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7549 TCL: Recalculating forces at 7550 TCL: Center of mass = 9.10590759826 -0.333421832561 -0.166825134578 TCL: atom 1: phi = -0.163387329887 TCL: Step 7550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7559 TCL: Recalculating forces at 7560 TCL: Center of mass = 9.12138605941 -0.33402524107 -0.166658489764 TCL: atom 1: phi = -0.163697591422 TCL: Step 7560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7569 TCL: Recalculating forces at 7570 TCL: Center of mass = 9.13709914324 -0.33435150794 -0.166104376875 TCL: atom 1: phi = -0.162273293682 TCL: Step 7570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7579 TCL: Recalculating forces at 7580 TCL: Center of mass = 9.15238126825 -0.334572656915 -0.166508100438 TCL: atom 1: phi = -0.16687697785 TCL: Step 7580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7589 TCL: Recalculating forces at 7590 TCL: Center of mass = 9.16710897263 -0.334861371061 -0.165573700955 TCL: atom 1: phi = -0.159181156219 TCL: Step 7590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7599 TCL: Recalculating forces at 7600 TCL: Center of mass = 9.18183701873 -0.33500723698 -0.164313785099 TCL: atom 1: phi = -0.153959980942 TCL: Step 7600: Recalculated 305 forces TIMING: 7600 CPU: 100.777, 0.0140179/step Wall: 204.203, 0.026142/step, 0.0900446 hours remaining, 15324 kB of memory in use. ENERGY: 7600 3388.6393 2475.3346 386.3107 38.4964 -44461.5388 4014.0566 0.0000 0.0000 9709.6708 -24449.0304 287.8342 -24307.1718 -24303.1629 289.5414 537.4965 -1632.8958 125000.0000 -1169.9623 -1172.4857 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 TCL: Adding atoms prior to reconfiguring forces at 7609 TCL: Recalculating forces at 7610 TCL: Center of mass = 9.19749605737 -0.334942609398 -0.163442908867 TCL: atom 1: phi = -0.145476694622 TCL: Step 7610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7619 TCL: Recalculating forces at 7620 TCL: Center of mass = 9.21306061359 -0.334327218495 -0.164671760253 TCL: atom 1: phi = -0.145120359054 TCL: Step 7620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7629 TCL: Recalculating forces at 7630 TCL: Center of mass = 9.22822992778 -0.332449387671 -0.163842591994 TCL: atom 1: phi = -0.145522444196 TCL: Step 7630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7639 TCL: Recalculating forces at 7640 TCL: Center of mass = 9.24428853132 -0.330498122211 -0.162959283033 TCL: atom 1: phi = -0.137517997317 TCL: Step 7640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7649 TCL: Recalculating forces at 7650 TCL: Center of mass = 9.26085459073 -0.328675042074 -0.16165379232 TCL: atom 1: phi = -0.129981746036 TCL: Step 7650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7659 TCL: Recalculating forces at 7660 TCL: Center of mass = 9.27819528275 -0.327873223941 -0.159059617956 TCL: atom 1: phi = -0.125480773693 TCL: Step 7660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7669 TCL: Recalculating forces at 7670 TCL: Center of mass = 9.29365094469 -0.324787779285 -0.158504220746 TCL: atom 1: phi = -0.119937091889 TCL: Step 7670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7679 TCL: Recalculating forces at 7680 TCL: Center of mass = 9.30844817416 -0.321452182331 -0.156734297448 TCL: atom 1: phi = -0.109110257626 TCL: Step 7680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7689 TCL: Recalculating forces at 7690 TCL: Center of mass = 9.32201824985 -0.31804200752 -0.154766724516 TCL: atom 1: phi = -0.117088806411 TCL: Step 7690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7699 TCL: Recalculating forces at 7700 TCL: Center of mass = 9.3331934909 -0.313667101116 -0.155501992099 TCL: atom 1: phi = -0.12431606632 TCL: Step 7700: Recalculated 305 forces TIMING: 7700 CPU: 102.171, 0.0139479/step Wall: 206.876, 0.0267286/step, 0.0913229 hours remaining, 15324 kB of memory in use. ENERGY: 7700 3384.8040 2375.5456 375.7841 37.8818 -44404.2746 4046.4974 0.0000 0.0000 9701.2982 -24482.4636 287.5860 -24338.7875 -24341.5132 288.5991 760.7409 -1287.7697 125000.0000 -1331.2487 -1329.4773 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 TCL: Adding atoms prior to reconfiguring forces at 7709 TCL: Recalculating forces at 7710 TCL: Center of mass = 9.34418746824 -0.309098844935 -0.158102137653 TCL: atom 1: phi = -0.126822661429 TCL: Step 7710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7719 TCL: Recalculating forces at 7720 TCL: Center of mass = 9.35349164377 -0.305134376752 -0.160787924237 TCL: atom 1: phi = -0.128305977922 TCL: Step 7720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7729 TCL: Recalculating forces at 7730 TCL: Center of mass = 9.36216006496 -0.303113771735 -0.165078493216 TCL: atom 1: phi = -0.133885752541 TCL: Step 7730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7739 TCL: Recalculating forces at 7740 TCL: Center of mass = 9.37125683245 -0.300392383649 -0.169470655769 TCL: atom 1: phi = -0.132573610074 TCL: Step 7740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7749 TCL: Recalculating forces at 7750 TCL: Center of mass = 9.38103662322 -0.297626823709 -0.173707574242 TCL: atom 1: phi = -0.129061423408 TCL: Step 7750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7759 TCL: Recalculating forces at 7760 TCL: Center of mass = 9.39264325106 -0.295362527463 -0.175154857476 TCL: atom 1: phi = -0.126123401064 TCL: Step 7760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7769 TCL: Recalculating forces at 7770 TCL: Center of mass = 9.40386376335 -0.294154561492 -0.174093524883 TCL: atom 1: phi = -0.127091520553 TCL: Step 7770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7779 TCL: Recalculating forces at 7780 TCL: Center of mass = 9.41668816863 -0.292842491014 -0.174130428178 TCL: atom 1: phi = -0.128790147918 TCL: Step 7780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7789 TCL: Recalculating forces at 7790 TCL: Center of mass = 9.43002178651 -0.291028343642 -0.171908569327 TCL: atom 1: phi = -0.128828375989 TCL: Step 7790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7799 TCL: Recalculating forces at 7800 TCL: Center of mass = 9.44197457292 -0.289362856087 -0.170974899417 TCL: atom 1: phi = -0.136957027918 TCL: Step 7800: Recalculated 305 forces 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: 7800 CPU: 103.557, 0.0138579/step Wall: 209.529, 0.0265353/step, 0.0899251 hours remaining, 15324 kB of memory in use. ENERGY: 7800 3381.2513 2468.1475 379.9841 39.6096 -44609.6360 4122.8819 0.0000 0.0000 9748.3617 -24469.3998 288.9811 -24326.4329 -24325.6701 288.2850 864.6758 -1078.8253 125000.0000 -1224.7137 -1222.4658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800 TCL: Adding atoms prior to reconfiguring forces at 7809 TCL: Recalculating forces at 7810 TCL: Center of mass = 9.45535021985 -0.288091945122 -0.170627926372 TCL: atom 1: phi = -0.139380679149 TCL: Step 7810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7819 TCL: Recalculating forces at 7820 TCL: Center of mass = 9.46825094122 -0.287300557291 -0.169807991492 TCL: atom 1: phi = -0.138018250244 TCL: Step 7820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7829 TCL: Recalculating forces at 7830 TCL: Center of mass = 9.4805806034 -0.285017395128 -0.170723689147 TCL: atom 1: phi = -0.127766162896 TCL: Step 7830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7839 TCL: Recalculating forces at 7840 TCL: Center of mass = 9.49210302837 -0.283129042018 -0.172745253594 TCL: atom 1: phi = -0.1298395395 TCL: Step 7840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7849 TCL: Recalculating forces at 7850 TCL: Center of mass = 9.50487090602 -0.282098698291 -0.176061048963 TCL: atom 1: phi = -0.12704830628 TCL: Step 7850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7859 TCL: Recalculating forces at 7860 TCL: Center of mass = 9.51579242397 -0.282110283474 -0.178456530698 TCL: atom 1: phi = -0.128867843003 TCL: Step 7860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7869 TCL: Recalculating forces at 7870 TCL: Center of mass = 9.52647023753 -0.283900768858 -0.181003602821 TCL: atom 1: phi = -0.134527277642 TCL: Step 7870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7879 TCL: Recalculating forces at 7880 TCL: Center of mass = 9.53755353595 -0.284518240825 -0.182431639315 TCL: atom 1: phi = -0.145485157842 TCL: Step 7880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7889 TCL: Recalculating forces at 7890 TCL: Center of mass = 9.54800524539 -0.284913611084 -0.184055716416 TCL: atom 1: phi = -0.141299258169 TCL: Step 7890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7899 TCL: Recalculating forces at 7900 TCL: Center of mass = 9.55901657291 -0.284939227772 -0.185353541771 TCL: atom 1: phi = -0.14084524175 TCL: Step 7900: Recalculated 305 forces TIMING: 7900 CPU: 104.928, 0.0137079/step Wall: 211.999, 0.0247035/step, 0.0830312 hours remaining, 15324 kB of memory in use. ENERGY: 7900 3323.2402 2534.0492 366.1627 28.0027 -44584.8973 4181.3059 0.0000 0.0000 9704.6334 -24447.5032 287.6848 -24305.6895 -24299.7062 287.9259 1220.3798 -986.1281 125000.0000 -1063.4236 -1068.7596 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 TCL: Adding atoms prior to reconfiguring forces at 7909 TCL: Recalculating forces at 7910 TCL: Center of mass = 9.57072700602 -0.284725619963 -0.187685844181 TCL: atom 1: phi = -0.142441699702 TCL: Step 7910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7919 TCL: Recalculating forces at 7920 TCL: Center of mass = 9.58271841141 -0.283814273596 -0.190796004583 TCL: atom 1: phi = -0.142236602576 TCL: Step 7920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7929 TCL: Recalculating forces at 7930 TCL: Center of mass = 9.59436535438 -0.281802010227 -0.195543913399 TCL: atom 1: phi = -0.145112071508 TCL: Step 7930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7939 TCL: Recalculating forces at 7940 TCL: Center of mass = 9.60604067988 -0.279628708773 -0.200005163495 TCL: atom 1: phi = -0.149099050271 TCL: Step 7940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7949 TCL: Recalculating forces at 7950 TCL: Center of mass = 9.61677229947 -0.278017459052 -0.203002953605 TCL: atom 1: phi = -0.149104390514 TCL: Step 7950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7959 TCL: Recalculating forces at 7960 TCL: Center of mass = 9.62649579608 -0.276034633111 -0.205146862716 TCL: atom 1: phi = -0.141127065663 TCL: Step 7960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7969 TCL: Recalculating forces at 7970 TCL: Center of mass = 9.6368725512 -0.27336744813 -0.206448974125 TCL: atom 1: phi = -0.146390070333 TCL: Step 7970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7979 TCL: Recalculating forces at 7980 TCL: Center of mass = 9.64727118014 -0.271769446578 -0.207524143666 TCL: atom 1: phi = -0.14693202058 TCL: Step 7980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7989 TCL: Recalculating forces at 7990 TCL: Center of mass = 9.65683227281 -0.271606404247 -0.20841351803 TCL: atom 1: phi = -0.154856792836 TCL: Step 7990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 7999 TCL: Recalculating forces at 8000 TCL: Center of mass = 9.66555751135 -0.270633806556 -0.20967973188 TCL: atom 1: phi = -0.157529493572 TCL: Step 8000: Recalculated 305 forces TIMING: 8000 CPU: 106.313, 0.0138479/step Wall: 214.567, 0.0256758/step, 0.085586 hours remaining, 15324 kB of memory 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 3383.0563 2430.0293 382.9186 38.0040 -44506.8868 4058.4243 0.0000 0.0000 9770.8552 -24443.5991 289.6479 -24299.4600 -24301.3013 288.0154 690.8328 -1466.6211 125000.0000 -1015.7875 -1017.7512 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 TCL: Adding atoms prior to reconfiguring forces at 8009 TCL: Recalculating forces at 8010 TCL: Center of mass = 9.67564663433 -0.268601125882 -0.208994658878 TCL: atom 1: phi = -0.163722025412 TCL: Step 8010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8019 TCL: Recalculating forces at 8020 TCL: Center of mass = 9.68636772916 -0.265614210711 -0.207578373721 TCL: atom 1: phi = -0.160297280371 TCL: Step 8020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8029 TCL: Recalculating forces at 8030 TCL: Center of mass = 9.69727645875 -0.262684032324 -0.206123765527 TCL: atom 1: phi = -0.156836060314 TCL: Step 8030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8039 TCL: Recalculating forces at 8040 TCL: Center of mass = 9.70816701626 -0.259655343087 -0.203742619094 TCL: atom 1: phi = -0.154079749597 TCL: Step 8040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8049 TCL: Recalculating forces at 8050 TCL: Center of mass = 9.71973694479 -0.255020173836 -0.201551933859 TCL: atom 1: phi = -0.156682748002 TCL: Step 8050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8059 TCL: Recalculating forces at 8060 TCL: Center of mass = 9.73174151733 -0.250314641754 -0.198888868281 TCL: atom 1: phi = -0.160608977802 TCL: Step 8060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8069 TCL: Recalculating forces at 8070 TCL: Center of mass = 9.7426846548 -0.244437231015 -0.195429252461 TCL: atom 1: phi = -0.160922261441 TCL: Step 8070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8079 TCL: Recalculating forces at 8080 TCL: Center of mass = 9.75292823422 -0.237550115483 -0.189682919486 TCL: atom 1: phi = -0.161938667277 TCL: Step 8080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8089 TCL: Recalculating forces at 8090 TCL: Center of mass = 9.7629195844 -0.232421999843 -0.184888255666 TCL: atom 1: phi = -0.157625497974 TCL: Step 8090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8099 TCL: Recalculating forces at 8100 TCL: Center of mass = 9.77127259014 -0.227272312321 -0.180420166835 TCL: atom 1: phi = -0.155018572998 TCL: Step 8100: Recalculated 305 forces TIMING: 8100 CPU: 107.702, 0.0138879/step Wall: 217.056, 0.0248904/step, 0.0822767 hours remaining, 15324 kB of memory in use. ENERGY: 8100 3340.9188 2473.2633 382.0983 44.3215 -44489.7285 4031.0035 0.0000 0.0000 9765.7618 -24452.3614 289.4969 -24308.9908 -24307.3335 289.9009 806.5294 -1480.2879 125000.0000 -1086.1946 -1085.5780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100 WRITING COORDINATES TO DCD FILE AT STEP 8100 WRITING COORDINATES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 8109 TCL: Recalculating forces at 8110 TCL: Center of mass = 9.78107247615 -0.223901068676 -0.176212796428 TCL: atom 1: phi = -0.151166578286 TCL: Step 8110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8119 TCL: Recalculating forces at 8120 TCL: Center of mass = 9.78946216646 -0.221254549863 -0.173229012223 TCL: atom 1: phi = -0.156304846041 TCL: Step 8120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8129 TCL: Recalculating forces at 8130 TCL: Center of mass = 9.79890016643 -0.219750796764 -0.169932912052 TCL: atom 1: phi = -0.158762794298 TCL: Step 8130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8139 TCL: Recalculating forces at 8140 TCL: Center of mass = 9.81113743957 -0.218395189127 -0.166765447609 TCL: atom 1: phi = -0.161351969654 TCL: Step 8140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8149 TCL: Recalculating forces at 8150 TCL: Center of mass = 9.82443963442 -0.217246835141 -0.163686562248 TCL: atom 1: phi = -0.158227819197 TCL: Step 8150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8159 TCL: Recalculating forces at 8160 TCL: Center of mass = 9.83762693305 -0.217346293707 -0.160745730588 TCL: atom 1: phi = -0.159266316413 TCL: Step 8160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8169 TCL: Recalculating forces at 8170 TCL: Center of mass = 9.84925147791 -0.217470222041 -0.156224294084 TCL: atom 1: phi = -0.163203546742 TCL: Step 8170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8179 TCL: Recalculating forces at 8180 TCL: Center of mass = 9.86074525759 -0.218608731464 -0.153365704517 TCL: atom 1: phi = -0.166009756368 TCL: Step 8180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8189 TCL: Recalculating forces at 8190 TCL: Center of mass = 9.87186261978 -0.218314338176 -0.15026584758 TCL: atom 1: phi = -0.170972795792 TCL: Step 8190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8199 TCL: Recalculating forces at 8200 TCL: Center of mass = 9.88292663103 -0.219111037376 -0.147554758986 TCL: atom 1: phi = -0.168456499384 TCL: Step 8200: Recalculated 305 forces TIMING: 8200 CPU: 109.076, 0.0137479/step Wall: 219.593, 0.0253732/step, 0.0831679 hours remaining, 15324 kB of memory in use. ENERGY: 8200 3373.6077 2448.8714 379.9294 36.2294 -44500.2884 4044.4703 0.0000 0.0000 9805.1599 -24412.0203 290.6648 -24268.8230 -24267.8970 289.5538 1098.3920 -1410.1418 125000.0000 -1194.3378 -1195.4636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200 WRITING COORDINATES TO DCD FILE AT STEP 8200 WRITING COORDINATES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 8209 TCL: Recalculating forces at 8210 TCL: Center of mass = 9.89512754645 -0.219297648272 -0.146323179358 TCL: atom 1: phi = -0.163931046647 TCL: Step 8210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8219 TCL: Recalculating forces at 8220 TCL: Center of mass = 9.90719338159 -0.218871198859 -0.14326688542 TCL: atom 1: phi = -0.156747089759 TCL: Step 8220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8229 TCL: Recalculating forces at 8230 TCL: Center of mass = 9.92047085731 -0.218709705095 -0.142222884267 TCL: atom 1: phi = -0.159243858366 TCL: Step 8230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8239 TCL: Recalculating forces at 8240 TCL: Center of mass = 9.93607329686 -0.219230201325 -0.141793285061 TCL: atom 1: phi = -0.163148912344 TCL: Step 8240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8249 TCL: Recalculating forces at 8250 TCL: Center of mass = 9.9518244788 -0.22127221028 -0.14085502176 TCL: atom 1: phi = -0.178298347824 TCL: Step 8250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8259 TCL: Recalculating forces at 8260 TCL: Center of mass = 9.96798868021 -0.222015165601 -0.13843848025 TCL: atom 1: phi = -0.182777600458 TCL: Step 8260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8269 TCL: Recalculating forces at 8270 TCL: Center of mass = 9.98264302063 -0.225616773201 -0.136103311338 TCL: atom 1: phi = -0.185704860298 TCL: Step 8270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8279 TCL: Recalculating forces at 8280 TCL: Center of mass = 9.99724801932 -0.228844576597 -0.133480512862 TCL: atom 1: phi = -0.181608293231 TCL: Step 8280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8289 TCL: Recalculating forces at 8290 TCL: Center of mass = 10.009977029 -0.232627659999 -0.130630149226 TCL: atom 1: phi = -0.178059953846 TCL: Step 8290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8299 TCL: Recalculating forces at 8300 TCL: Center of mass = 10.0216734423 -0.234590655304 -0.128272341425 TCL: atom 1: phi = -0.169743052641 TCL: Step 8300: Recalculated 305 forces TIMING: 8300 CPU: 110.467, 0.0139079/step Wall: 222.463, 0.028699/step, 0.0932717 hours remaining, 15324 kB of memory in use. ENERGY: 8300 3368.1553 2432.4554 382.8844 40.6847 -44463.1455 4071.2575 0.0000 0.0000 9761.7648 -24405.9435 289.3784 -24262.3077 -24262.1197 289.4498 942.8374 -1286.3276 125000.0000 -1208.1231 -1204.1951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8300 WRITING COORDINATES TO DCD FILE AT STEP 8300 WRITING COORDINATES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 8309 TCL: Recalculating forces at 8310 TCL: Center of mass = 10.0328378088 -0.236223082994 -0.126508715593 TCL: atom 1: phi = -0.165556511288 TCL: Step 8310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8319 TCL: Recalculating forces at 8320 TCL: Center of mass = 10.0433154977 -0.238272642195 -0.124604162381 TCL: atom 1: phi = -0.169664340108 TCL: Step 8320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8329 TCL: Recalculating forces at 8330 TCL: Center of mass = 10.0528726551 -0.238743368572 -0.124152524299 TCL: atom 1: phi = -0.164919430125 TCL: Step 8330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8339 TCL: Recalculating forces at 8340 TCL: Center of mass = 10.0622907297 -0.239460295891 -0.123712767878 TCL: atom 1: phi = -0.155345600832 TCL: Step 8340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8349 TCL: Recalculating forces at 8350 TCL: Center of mass = 10.0727984244 -0.240847452796 -0.122319452549 TCL: atom 1: phi = -0.142645802371 TCL: Step 8350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8359 TCL: Recalculating forces at 8360 TCL: Center of mass = 10.0840144082 -0.24223187995 -0.120695297207 TCL: atom 1: phi = -0.136540605658 TCL: Step 8360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8369 TCL: Recalculating forces at 8370 TCL: Center of mass = 10.0966791164 -0.244260531531 -0.12043421501 TCL: atom 1: phi = -0.124515356376 TCL: Step 8370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8379 TCL: Recalculating forces at 8380 TCL: Center of mass = 10.1086579071 -0.246944092703 -0.121149343834 TCL: atom 1: phi = -0.120186484798 TCL: Step 8380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8389 TCL: Recalculating forces at 8390 TCL: Center of mass = 10.1212982347 -0.248209633727 -0.119683918081 TCL: atom 1: phi = -0.120352422507 TCL: Step 8390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8399 LDB: LOAD: AVG 1.46276 MAX 1.68203 MSGS: TOTAL 92 MAXC 8 MAXP 13 None LDB: LOAD: AVG 1.46276 MAX 1.48708 MSGS: TOTAL 92 MAXC 8 MAXP 13 Refine TCL: Recalculating forces at 8400 TCL: Center of mass = 10.1336278639 -0.24891757286 -0.117726338322 TCL: atom 1: phi = -0.121865719324 TCL: Step 8400: Recalculated 305 forces TIMING: 8400 CPU: 111.911, 0.0144378/step Wall: 225.479, 0.0301611/step, 0.0971856 hours remaining, 15324 kB of memory in use. ENERGY: 8400 3380.9348 2499.5894 363.2816 29.3724 -44633.3924 4114.8400 0.0000 0.0000 9829.4865 -24415.8877 291.3860 -24272.3914 -24272.6647 290.6133 896.6007 -1380.7358 125000.0000 -1197.2715 -1195.7903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400 WRITING COORDINATES TO DCD FILE AT STEP 8400 WRITING COORDINATES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 8409 TCL: Recalculating forces at 8410 TCL: Center of mass = 10.1472350589 -0.249302990117 -0.114156675065 TCL: atom 1: phi = -0.112938545822 TCL: Step 8410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8419 TCL: Recalculating forces at 8420 TCL: Center of mass = 10.159856076 -0.248136537055 -0.111353396104 TCL: atom 1: phi = -0.102629556832 TCL: Step 8420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8429 TCL: Recalculating forces at 8430 TCL: Center of mass = 10.1718068133 -0.246909075407 -0.10896951818 TCL: atom 1: phi = -0.0954261588635 TCL: Step 8430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8439 TCL: Recalculating forces at 8440 TCL: Center of mass = 10.1851066088 -0.246036121287 -0.106023855173 TCL: atom 1: phi = -0.0938518632119 TCL: Step 8440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8449 TCL: Recalculating forces at 8450 TCL: Center of mass = 10.1979537905 -0.244569820012 -0.102328245367 TCL: atom 1: phi = -0.0934789226766 TCL: Step 8450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8459 TCL: Recalculating forces at 8460 TCL: Center of mass = 10.2122215297 -0.242164989738 -0.0989298056686 TCL: atom 1: phi = -0.0869594831359 TCL: Step 8460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8469 TCL: Recalculating forces at 8470 TCL: Center of mass = 10.2255488064 -0.241634868724 -0.0974486338996 TCL: atom 1: phi = -0.0894801930048 TCL: Step 8470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8479 TCL: Recalculating forces at 8480 TCL: Center of mass = 10.2397709818 -0.24103358563 -0.09552691587 TCL: atom 1: phi = -0.0870483673885 TCL: Step 8480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8489 TCL: Recalculating forces at 8490 TCL: Center of mass = 10.2536780217 -0.240447634173 -0.0937158447143 TCL: atom 1: phi = -0.0905704628084 TCL: Step 8490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8499 TCL: Recalculating forces at 8500 TCL: Center of mass = 10.2670167693 -0.241080366832 -0.0914415892001 TCL: atom 1: phi = -0.0903728419609 TCL: Step 8500: Recalculated 305 forces TIMING: 8500 CPU: 113.32, 0.0140879/step Wall: 228.144, 0.0266421/step, 0.0851067 hours remaining, 15324 kB of memory in use. ENERGY: 8500 3395.0473 2500.4826 388.6276 39.8634 -44582.5746 4074.1019 0.0000 0.0000 9765.9991 -24418.4526 289.5040 -24273.4031 -24278.6146 290.8532 864.8440 -1411.0880 125000.0000 -1185.9476 -1187.4597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 8509 TCL: Recalculating forces at 8510 TCL: Center of mass = 10.2801129849 -0.242888245007 -0.0900148476306 TCL: atom 1: phi = -0.0960536503666 TCL: Step 8510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8519 TCL: Recalculating forces at 8520 TCL: Center of mass = 10.2913388332 -0.243851467836 -0.0880426700595 TCL: atom 1: phi = -0.103735645345 TCL: Step 8520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8529 TCL: Recalculating forces at 8530 TCL: Center of mass = 10.3028770514 -0.243843978815 -0.0853229238998 TCL: atom 1: phi = -0.114307984835 TCL: Step 8530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8539 TCL: Recalculating forces at 8540 TCL: Center of mass = 10.313342512 -0.243952492453 -0.0838086556999 TCL: atom 1: phi = -0.113667373985 TCL: Step 8540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8549 TCL: Recalculating forces at 8550 TCL: Center of mass = 10.3272158339 -0.244246738358 -0.0801813244403 TCL: atom 1: phi = -0.103639119997 TCL: Step 8550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8559 TCL: Recalculating forces at 8560 TCL: Center of mass = 10.3419468067 -0.244831418368 -0.0779271290523 TCL: atom 1: phi = -0.0981250821058 TCL: Step 8560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8569 TCL: Recalculating forces at 8570 TCL: Center of mass = 10.3572258616 -0.246713618953 -0.0760877107365 TCL: atom 1: phi = -0.0972622428994 TCL: Step 8570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8579 TCL: Recalculating forces at 8580 TCL: Center of mass = 10.3738515708 -0.249303813603 -0.0755942632091 TCL: atom 1: phi = -0.100404743674 TCL: Step 8580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8589 TCL: Recalculating forces at 8590 TCL: Center of mass = 10.3904330818 -0.251912922931 -0.0758191375319 TCL: atom 1: phi = -0.0972453320227 TCL: Step 8590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8599 TCL: Recalculating forces at 8600 TCL: Center of mass = 10.4071318802 -0.252397420032 -0.0758344219298 TCL: atom 1: phi = -0.101102621988 TCL: Step 8600: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 8600 WRITING COORDINATES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART COORDINATES TIMING: 8600 CPU: 114.741, 0.0142078/step Wall: 230.754, 0.0261093/step, 0.0826794 hours remaining, 15324 kB of memory in use. ENERGY: 8600 3341.7089 2457.5112 382.9271 32.9393 -44717.1079 4257.0969 0.0000 0.0000 9771.8959 -24473.0285 289.6788 -24328.8505 -24329.2905 290.8884 1310.7534 -1026.1161 125000.0000 -1044.6565 -1045.3290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600 WRITING VELOCITIES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 8609 TCL: Recalculating forces at 8610 TCL: Center of mass = 10.4224124553 -0.251594297597 -0.075480511544 TCL: atom 1: phi = -0.0921625469733 TCL: Step 8610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8619 TCL: Recalculating forces at 8620 TCL: Center of mass = 10.4355335341 -0.250427309452 -0.0743210045785 TCL: atom 1: phi = -0.0841747324978 TCL: Step 8620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8629 TCL: Recalculating forces at 8630 TCL: Center of mass = 10.4479612032 -0.248987643129 -0.0734335313232 TCL: atom 1: phi = -0.0718475303208 TCL: Step 8630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8639 TCL: Recalculating forces at 8640 TCL: Center of mass = 10.4603406493 -0.248457664576 -0.070908716631 TCL: atom 1: phi = -0.0664431262024 TCL: Step 8640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8649 TCL: Recalculating forces at 8650 TCL: Center of mass = 10.4721308992 -0.247085890682 -0.0687249370884 TCL: atom 1: phi = -0.0631279630373 TCL: Step 8650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8659 TCL: Recalculating forces at 8660 TCL: Center of mass = 10.4849022516 -0.245018735035 -0.06554812015 TCL: atom 1: phi = -0.0672926051357 TCL: Step 8660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8669 TCL: Recalculating forces at 8670 TCL: Center of mass = 10.4971579435 -0.244097552223 -0.0638817943305 TCL: atom 1: phi = -0.0697356907118 TCL: Step 8670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8679 TCL: Recalculating forces at 8680 TCL: Center of mass = 10.5091802005 -0.242673574648 -0.0611910007127 TCL: atom 1: phi = -0.0670768592661 TCL: Step 8680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8689 TCL: Recalculating forces at 8690 TCL: Center of mass = 10.5224319585 -0.241142831036 -0.0573440834203 TCL: atom 1: phi = -0.075907063258 TCL: Step 8690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8699 TCL: Recalculating forces at 8700 TCL: Center of mass = 10.535901278 -0.238627085106 -0.05427422697 TCL: atom 1: phi = -0.074782699438 TCL: Step 8700: Recalculated 305 forces TIMING: 8700 CPU: 116.155, 0.0141478/step Wall: 233.31, 0.0255599/step, 0.0802298 hours remaining, 15324 kB of memory in use. ENERGY: 8700 3357.7654 2380.8729 378.9197 37.8825 -44383.0536 3966.2981 0.0000 0.0000 9862.0447 -24399.2701 292.3511 -24254.1257 -24259.7410 291.1853 714.9842 -1725.5880 125000.0000 -1196.2648 -1197.3503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700 WRITING COORDINATES TO DCD FILE AT STEP 8700 WRITING COORDINATES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 8709 TCL: Recalculating forces at 8710 TCL: Center of mass = 10.5489180852 -0.236100648869 -0.0514503265467 TCL: atom 1: phi = -0.0784208055717 TCL: Step 8710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8719 TCL: Recalculating forces at 8720 TCL: Center of mass = 10.5628911394 -0.234006618641 -0.0504492272002 TCL: atom 1: phi = -0.0843446674674 TCL: Step 8720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8729 TCL: Recalculating forces at 8730 TCL: Center of mass = 10.5754763663 -0.232614844914 -0.0500608635051 TCL: atom 1: phi = -0.0936853881008 TCL: Step 8730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8739 TCL: Recalculating forces at 8740 TCL: Center of mass = 10.588053768 -0.231397935063 -0.0499676652631 TCL: atom 1: phi = -0.0868352753654 TCL: Step 8740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8749 TCL: Recalculating forces at 8750 TCL: Center of mass = 10.6007290813 -0.229792511768 -0.0516156873684 TCL: atom 1: phi = -0.0819742181594 TCL: Step 8750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8759 TCL: Recalculating forces at 8760 TCL: Center of mass = 10.6125552709 -0.229012380807 -0.052756679399 TCL: atom 1: phi = -0.0826738671988 TCL: Step 8760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8769 TCL: Recalculating forces at 8770 TCL: Center of mass = 10.6249479063 -0.228067161011 -0.0524242696403 TCL: atom 1: phi = -0.087993866447 TCL: Step 8770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8779 TCL: Recalculating forces at 8780 TCL: Center of mass = 10.6378658756 -0.227386763673 -0.0511132271146 TCL: atom 1: phi = -0.0940286998096 TCL: Step 8780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8789 TCL: Recalculating forces at 8790 TCL: Center of mass = 10.6507000976 -0.227263503911 -0.049851024567 TCL: atom 1: phi = -0.0977970168321 TCL: Step 8790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8799 TCL: Recalculating forces at 8800 TCL: Center of mass = 10.6628466306 -0.228296977547 -0.0487360533433 TCL: atom 1: phi = -0.100336518152 TCL: Step 8800: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 8800 WRITING COORDINATES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART COORDINATES TIMING: 8800 CPU: 117.549, 0.0139379/step Wall: 235.957, 0.026462/step, 0.0823264 hours remaining, 15324 kB of memory in use. ENERGY: 8800 3352.2289 2504.7751 372.9972 38.0719 -44529.8240 4103.0712 0.0000 0.0000 9764.0797 -24394.6001 289.4471 -24250.3034 -24252.1533 291.1226 1392.9579 -1141.2606 125000.0000 -968.2004 -965.0794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800 WRITING VELOCITIES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 8809 TCL: Recalculating forces at 8810 TCL: Center of mass = 10.6747259921 -0.229011747692 -0.0487848050775 TCL: atom 1: phi = -0.0981633549171 TCL: Step 8810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8819 TCL: Recalculating forces at 8820 TCL: Center of mass = 10.6869395764 -0.229567287114 -0.0477696169501 TCL: atom 1: phi = -0.100011652713 TCL: Step 8820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8829 TCL: Recalculating forces at 8830 TCL: Center of mass = 10.6999757407 -0.230529467645 -0.0484042423236 TCL: atom 1: phi = -0.0982193468481 TCL: Step 8830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8839 TCL: Recalculating forces at 8840 TCL: Center of mass = 10.7127703255 -0.230109198613 -0.0491696105798 TCL: atom 1: phi = -0.102281527875 TCL: Step 8840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8849 TCL: Recalculating forces at 8850 TCL: Center of mass = 10.7269191055 -0.230253443527 -0.0504891113473 TCL: atom 1: phi = -0.102802450398 TCL: Step 8850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8859 TCL: Recalculating forces at 8860 TCL: Center of mass = 10.7412451517 -0.229896636419 -0.05071433365 TCL: atom 1: phi = -0.0981319296129 TCL: Step 8860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8869 TCL: Recalculating forces at 8870 TCL: Center of mass = 10.7535974189 -0.230873182596 -0.0516451691564 TCL: atom 1: phi = -0.0861820833855 TCL: Step 8870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8879 TCL: Recalculating forces at 8880 TCL: Center of mass = 10.7652753969 -0.232050721069 -0.0531957369885 TCL: atom 1: phi = -0.0735880381783 TCL: Step 8880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8889 TCL: Recalculating forces at 8890 TCL: Center of mass = 10.7765304142 -0.232452055924 -0.0542382585496 TCL: atom 1: phi = -0.0681388283977 TCL: Step 8890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8899 TCL: Recalculating forces at 8900 TCL: Center of mass = 10.7878546743 -0.233071673086 -0.055247492934 TCL: atom 1: phi = -0.0623412954906 TCL: Step 8900: Recalculated 305 forces TIMING: 8900 CPU: 118.948, 0.0139879/step Wall: 238.443, 0.0248677/step, 0.0766753 hours remaining, 15324 kB of memory in use. ENERGY: 8900 3341.7773 2464.1977 384.0483 31.4576 -44508.1387 4099.0930 0.0000 0.0000 9811.1492 -24376.4157 290.8424 -24232.2431 -24233.9703 290.5333 1267.4596 -1239.1019 125000.0000 -1166.9958 -1172.0582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900 WRITING COORDINATES TO DCD FILE AT STEP 8900 WRITING COORDINATES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 8909 TCL: Recalculating forces at 8910 TCL: Center of mass = 10.8006188697 -0.234087841776 -0.0565401161325 TCL: atom 1: phi = -0.0662092498593 TCL: Step 8910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8919 TCL: Recalculating forces at 8920 TCL: Center of mass = 10.8131382514 -0.234059324978 -0.0582276829713 TCL: atom 1: phi = -0.0631153415917 TCL: Step 8920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8929 TCL: Recalculating forces at 8930 TCL: Center of mass = 10.8250466682 -0.232232735314 -0.059069820017 TCL: atom 1: phi = -0.0688936435621 TCL: Step 8930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8939 TCL: Recalculating forces at 8940 TCL: Center of mass = 10.8368492347 -0.231404907139 -0.0609021243903 TCL: atom 1: phi = -0.0769177852064 TCL: Step 8940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8949 TCL: Recalculating forces at 8950 TCL: Center of mass = 10.8496457302 -0.228667317252 -0.0625199848244 TCL: atom 1: phi = -0.0823577982964 TCL: Step 8950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8959 TCL: Recalculating forces at 8960 TCL: Center of mass = 10.8628700431 -0.227937598158 -0.0645238551117 TCL: atom 1: phi = -0.0875981467083 TCL: Step 8960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8969 TCL: Recalculating forces at 8970 TCL: Center of mass = 10.8782062228 -0.227560616753 -0.0666377575152 TCL: atom 1: phi = -0.107756456372 TCL: Step 8970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8979 TCL: Recalculating forces at 8980 TCL: Center of mass = 10.8938637308 -0.228179304828 -0.067400490601 TCL: atom 1: phi = -0.120098295944 TCL: Step 8980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8989 TCL: Recalculating forces at 8990 TCL: Center of mass = 10.9079538144 -0.228402483413 -0.0695526386849 TCL: atom 1: phi = -0.117396650293 TCL: Step 8990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 8999 TCL: Recalculating forces at 9000 TCL: Center of mass = 10.9227097873 -0.227398267368 -0.0712344932224 TCL: atom 1: phi = -0.122247020663 TCL: Step 9000: Recalculated 305 forces TIMING: 9000 CPU: 120.351, 0.0140279/step Wall: 240.949, 0.025059/step, 0.0765692 hours remaining, 15324 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000 3332.5882 2440.4857 389.5041 41.2463 -44456.6094 4065.0539 0.0000 0.0000 9827.2456 -24360.4855 291.3195 -24216.6915 -24215.7773 291.3602 1070.7138 -1510.3527 125000.0000 -1032.5478 -1033.6116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 9009 TCL: Recalculating forces at 9010 TCL: Center of mass = 10.93849096 -0.22721272668 -0.0719635868652 TCL: atom 1: phi = -0.115821959053 TCL: Step 9010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9019 TCL: Recalculating forces at 9020 TCL: Center of mass = 10.9526167461 -0.225215316135 -0.0740953948448 TCL: atom 1: phi = -0.10536053446 TCL: Step 9020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9029 TCL: Recalculating forces at 9030 TCL: Center of mass = 10.9650164581 -0.222616201338 -0.0768636701437 TCL: atom 1: phi = -0.0998029172188 TCL: Step 9030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9039 TCL: Recalculating forces at 9040 TCL: Center of mass = 10.978624452 -0.220910836148 -0.0774821877562 TCL: atom 1: phi = -0.107552230833 TCL: Step 9040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9049 TCL: Recalculating forces at 9050 TCL: Center of mass = 10.993128893 -0.220282666661 -0.0779491116624 TCL: atom 1: phi = -0.0986244648873 TCL: Step 9050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9059 TCL: Recalculating forces at 9060 TCL: Center of mass = 11.0076739018 -0.22121304912 -0.0780903894786 TCL: atom 1: phi = -0.0918611331095 TCL: Step 9060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9069 TCL: Recalculating forces at 9070 TCL: Center of mass = 11.0224989267 -0.22297694609 -0.0788965518108 TCL: atom 1: phi = -0.0890118072311 TCL: Step 9070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9079 TCL: Recalculating forces at 9080 TCL: Center of mass = 11.0373235134 -0.224613135656 -0.0815335459951 TCL: atom 1: phi = -0.0903352874913 TCL: Step 9080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9089 TCL: Recalculating forces at 9090 TCL: Center of mass = 11.0527107564 -0.225475462747 -0.0830390954384 TCL: atom 1: phi = -0.0906430021799 TCL: Step 9090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9099 TCL: Recalculating forces at 9100 TCL: Center of mass = 11.0673473479 -0.226679988045 -0.08522457109 TCL: atom 1: phi = -0.0951121525167 TCL: Step 9100: Recalculated 305 forces TIMING: 9100 CPU: 121.751, 0.0140079/step Wall: 243.563, 0.0261381/step, 0.0791405 hours remaining, 15324 kB of memory in use. ENERGY: 9100 3377.6179 2445.4951 377.5526 36.6615 -44303.9434 3925.9794 0.0000 0.0000 9806.2022 -24334.4347 290.6957 -24188.2890 -24197.3838 291.1468 1227.2366 -1276.1979 125000.0000 -1277.5847 -1275.4117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100 WRITING COORDINATES TO DCD FILE AT STEP 9100 WRITING COORDINATES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 9109 TCL: Recalculating forces at 9110 TCL: Center of mass = 11.0823206361 -0.225745552472 -0.0878804673952 TCL: atom 1: phi = -0.103359784602 TCL: Step 9110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9119 TCL: Recalculating forces at 9120 TCL: Center of mass = 11.0968741065 -0.2249806867 -0.0888435340236 TCL: atom 1: phi = -0.10617833309 TCL: Step 9120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9129 TCL: Recalculating forces at 9130 TCL: Center of mass = 11.1114796839 -0.225085165934 -0.0908475084669 TCL: atom 1: phi = -0.115072095176 TCL: Step 9130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9139 TCL: Recalculating forces at 9140 TCL: Center of mass = 11.1264752674 -0.224661523905 -0.0930233613279 TCL: atom 1: phi = -0.112206272735 TCL: Step 9140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9149 TCL: Recalculating forces at 9150 TCL: Center of mass = 11.1413354913 -0.224438857721 -0.0937570634408 TCL: atom 1: phi = -0.108127019581 TCL: Step 9150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9159 TCL: Recalculating forces at 9160 TCL: Center of mass = 11.1568511689 -0.224427617017 -0.0961452790933 TCL: atom 1: phi = -0.107043594148 TCL: Step 9160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9169 TCL: Recalculating forces at 9170 TCL: Center of mass = 11.1721778879 -0.223362037311 -0.0969462982628 TCL: atom 1: phi = -0.108145763474 TCL: Step 9170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9179 TCL: Recalculating forces at 9180 TCL: Center of mass = 11.1890120265 -0.220969367729 -0.0980533756142 TCL: atom 1: phi = -0.099995311563 TCL: Step 9180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9189 TCL: Recalculating forces at 9190 TCL: Center of mass = 11.2086242367 -0.218131273217 -0.0989660011078 TCL: atom 1: phi = -0.093116571786 TCL: Step 9190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9199 TCL: Recalculating forces at 9200 TCL: Center of mass = 11.2289325724 -0.214497148811 -0.0990587569075 TCL: atom 1: phi = -0.0891658751776 TCL: Step 9200: Recalculated 305 forces TIMING: 9200 CPU: 123.135, 0.0138379/step Wall: 246.072, 0.0250868/step, 0.0752604 hours remaining, 15324 kB of memory in use. ENERGY: 9200 3260.3342 2435.9801 390.1790 41.0940 -44068.6630 3774.0603 0.0000 0.0000 9855.0294 -24311.9858 292.1432 -24168.5854 -24168.5532 290.7179 777.7126 -1892.3148 125000.0000 -1380.3883 -1386.2075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200 WRITING COORDINATES TO DCD FILE AT STEP 9200 WRITING COORDINATES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 9209 TCL: Recalculating forces at 9210 TCL: Center of mass = 11.2499224914 -0.211517076807 -0.0997211646947 TCL: atom 1: phi = -0.0798946130418 TCL: Step 9210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9219 TCL: Recalculating forces at 9220 TCL: Center of mass = 11.2694139594 -0.208159237548 -0.100770524469 TCL: atom 1: phi = -0.0785514507389 TCL: Step 9220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9229 TCL: Recalculating forces at 9230 TCL: Center of mass = 11.2880480364 -0.20465660211 -0.100365864287 TCL: atom 1: phi = -0.0795109294679 TCL: Step 9230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9239 TCL: Recalculating forces at 9240 TCL: Center of mass = 11.304145315 -0.202583250676 -0.0997395340258 TCL: atom 1: phi = -0.0860882492713 TCL: Step 9240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9249 TCL: Recalculating forces at 9250 TCL: Center of mass = 11.3190797511 -0.20131606633 -0.0986333437643 TCL: atom 1: phi = -0.0820318635523 TCL: Step 9250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9259 TCL: Recalculating forces at 9260 TCL: Center of mass = 11.3327518181 -0.202054338716 -0.097920840037 TCL: atom 1: phi = -0.0747689651662 TCL: Step 9260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9269 TCL: Recalculating forces at 9270 TCL: Center of mass = 11.3454554173 -0.203801171862 -0.0981372540872 TCL: atom 1: phi = -0.0594941454933 TCL: Step 9270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9279 TCL: Recalculating forces at 9280 TCL: Center of mass = 11.3585218444 -0.206337666959 -0.0969221956545 TCL: atom 1: phi = -0.0583015072734 TCL: Step 9280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9289 TCL: Recalculating forces at 9290 TCL: Center of mass = 11.3716591733 -0.210192716997 -0.0959154736005 TCL: atom 1: phi = -0.0551708299764 TCL: Step 9290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9299 TCL: Recalculating forces at 9300 TCL: Center of mass = 11.3866111491 -0.21264118301 -0.0964063087805 TCL: atom 1: phi = -0.0560706486832 TCL: Step 9300: Recalculated 305 forces TIMING: 9300 CPU: 124.526, 0.0139079/step Wall: 248.632, 0.0256045/step, 0.0761024 hours remaining, 15324 kB of memory in use. ENERGY: 9300 3312.8101 2460.6890 374.3944 38.0797 -44128.2669 3876.8327 0.0000 0.0000 9756.1269 -24309.3341 289.2113 -24164.9696 -24168.9556 290.7558 1075.1362 -1463.9878 125000.0000 -1587.2031 -1585.5384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300 WRITING COORDINATES TO DCD FILE AT STEP 9300 WRITING COORDINATES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 9309 TCL: Recalculating forces at 9310 TCL: Center of mass = 11.4035718029 -0.214175526108 -0.0984013971433 TCL: atom 1: phi = -0.0595789336969 TCL: Step 9310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9319 TCL: Recalculating forces at 9320 TCL: Center of mass = 11.4204303029 -0.215566850989 -0.101113869614 TCL: atom 1: phi = -0.0601268716767 TCL: Step 9320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9329 TCL: Recalculating forces at 9330 TCL: Center of mass = 11.4362800621 -0.21493448018 -0.105199220844 TCL: atom 1: phi = -0.0595552301325 TCL: Step 9330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9339 TCL: Recalculating forces at 9340 TCL: Center of mass = 11.4506619915 -0.213468498511 -0.11015018615 TCL: atom 1: phi = -0.0630446250337 TCL: Step 9340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9349 TCL: Recalculating forces at 9350 TCL: Center of mass = 11.4631706448 -0.212688407728 -0.115167241174 TCL: atom 1: phi = -0.0751044355098 TCL: Step 9350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9359 TCL: Recalculating forces at 9360 TCL: Center of mass = 11.4743578218 -0.211303132468 -0.12000681547 TCL: atom 1: phi = -0.0811010216409 TCL: Step 9360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9369 TCL: Recalculating forces at 9370 TCL: Center of mass = 11.4840901163 -0.21107857946 -0.123770170645 TCL: atom 1: phi = -0.0910357071728 TCL: Step 9370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9379 TCL: Recalculating forces at 9380 TCL: Center of mass = 11.4938274776 -0.211185471323 -0.126964312625 TCL: atom 1: phi = -0.0910524721323 TCL: Step 9380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9389 TCL: Recalculating forces at 9390 TCL: Center of mass = 11.5034989873 -0.210404161387 -0.127082795704 TCL: atom 1: phi = -0.0886842896243 TCL: Step 9390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9399 TCL: Recalculating forces at 9400 TCL: Center of mass = 11.5133309328 -0.209108919742 -0.126674359811 TCL: atom 1: phi = -0.083804130354 TCL: Step 9400: Recalculated 305 forces TIMING: 9400 CPU: 125.909, 0.0138279/step Wall: 251.185, 0.0255232/step, 0.0751517 hours remaining, 15324 kB of memory in use. ENERGY: 9400 3351.1686 2456.9116 386.2420 34.5191 -44560.4848 4158.7378 0.0000 0.0000 9851.9231 -24320.9826 292.0511 -24174.7092 -24184.7203 289.5717 1529.1300 -1174.9412 125000.0000 -1171.2834 -1169.8261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400 WRITING COORDINATES TO DCD FILE AT STEP 9400 WRITING COORDINATES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 9409 TCL: Recalculating forces at 9410 TCL: Center of mass = 11.5224667785 -0.208646327277 -0.126410286152 TCL: atom 1: phi = -0.086976568425 TCL: Step 9410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9419 TCL: Recalculating forces at 9420 TCL: Center of mass = 11.5324222799 -0.207886860012 -0.125081312824 TCL: atom 1: phi = -0.0830769509911 TCL: Step 9420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9429 TCL: Recalculating forces at 9430 TCL: Center of mass = 11.541890657 -0.205359917798 -0.125225183082 TCL: atom 1: phi = -0.0814465926978 TCL: Step 9430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9439 TCL: Recalculating forces at 9440 TCL: Center of mass = 11.5529832741 -0.20260153563 -0.12652885402 TCL: atom 1: phi = -0.0799286193952 TCL: Step 9440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9449 TCL: Recalculating forces at 9450 TCL: Center of mass = 11.564677937 -0.200376855999 -0.12723530648 TCL: atom 1: phi = -0.0780573329997 TCL: Step 9450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9459 TCL: Recalculating forces at 9460 TCL: Center of mass = 11.575709063 -0.198089356579 -0.125503300101 TCL: atom 1: phi = -0.0804436681355 TCL: Step 9460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9469 TCL: Recalculating forces at 9470 TCL: Center of mass = 11.5882361097 -0.197392159461 -0.123683640377 TCL: atom 1: phi = -0.0874402791703 TCL: Step 9470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9479 TCL: Recalculating forces at 9480 TCL: Center of mass = 11.6011334083 -0.196969031256 -0.123575664807 TCL: atom 1: phi = -0.0999202523011 TCL: Step 9480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9489 TCL: Recalculating forces at 9490 TCL: Center of mass = 11.6140431755 -0.195869375543 -0.121679988477 TCL: atom 1: phi = -0.100601272594 TCL: Step 9490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9499 TCL: Recalculating forces at 9500 TCL: Center of mass = 11.6277908791 -0.194501550209 -0.119212519507 TCL: atom 1: phi = -0.106013834696 TCL: Step 9500: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES TIMING: 9500 CPU: 127.306, 0.0139679/step Wall: 253.708, 0.0252337/step, 0.0735983 hours remaining, 15324 kB of memory in use. ENERGY: 9500 3367.0926 2492.2539 370.3334 39.4335 -44490.0220 4076.9016 0.0000 0.0000 9854.0369 -24289.9701 292.1137 -24145.5156 -24146.2159 292.0373 1372.7130 -1182.1891 125000.0000 -1079.7731 -1081.1994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 9509 TCL: Recalculating forces at 9510 TCL: Center of mass = 11.6421650307 -0.193121101753 -0.116538650717 TCL: atom 1: phi = -0.0990923656998 TCL: Step 9510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9519 TCL: Recalculating forces at 9520 TCL: Center of mass = 11.6538347153 -0.192291333721 -0.114811692676 TCL: atom 1: phi = -0.0881983946487 TCL: Step 9520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9529 TCL: Recalculating forces at 9530 TCL: Center of mass = 11.6654101062 -0.191074533709 -0.113761150264 TCL: atom 1: phi = -0.0822032718107 TCL: Step 9530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9539 TCL: Recalculating forces at 9540 TCL: Center of mass = 11.6774431695 -0.190075876182 -0.110932182553 TCL: atom 1: phi = -0.0818035082963 TCL: Step 9540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9549 TCL: Recalculating forces at 9550 TCL: Center of mass = 11.6891105791 -0.188271751757 -0.10811298294 TCL: atom 1: phi = -0.0769680812229 TCL: Step 9550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9559 TCL: Recalculating forces at 9560 TCL: Center of mass = 11.7026492375 -0.185479177435 -0.104752558132 TCL: atom 1: phi = -0.075304869907 TCL: Step 9560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9569 TCL: Recalculating forces at 9570 TCL: Center of mass = 11.7162989075 -0.182352807675 -0.103144425653 TCL: atom 1: phi = -0.0772271240358 TCL: Step 9570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9579 TCL: Recalculating forces at 9580 TCL: Center of mass = 11.7305118527 -0.178484642741 -0.100765273255 TCL: atom 1: phi = -0.0689267416896 TCL: Step 9580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9589 TCL: Recalculating forces at 9590 TCL: Center of mass = 11.7453041137 -0.175300988314 -0.0987111526737 TCL: atom 1: phi = -0.0640241866356 TCL: Step 9590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9599 TCL: Recalculating forces at 9600 TCL: Center of mass = 11.7625232679 -0.171763643958 -0.0967891309891 TCL: atom 1: phi = -0.0625469778928 TCL: Step 9600: Recalculated 305 forces TIMING: 9600 CPU: 128.702, 0.0139679/step Wall: 256.195, 0.0248655/step, 0.0718338 hours remaining, 15352 kB of memory in use. ENERGY: 9600 3375.4335 2433.3839 377.7936 33.4760 -44392.6438 4058.2025 0.0000 0.0000 9888.1595 -24226.1949 293.1253 -24080.6508 -24085.7151 293.4751 1217.2712 -1218.9664 125000.0000 -1011.4110 -1010.8674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600 WRITING COORDINATES TO DCD FILE AT STEP 9600 WRITING COORDINATES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 9609 TCL: Recalculating forces at 9610 TCL: Center of mass = 11.7795027455 -0.168563515045 -0.0948829870867 TCL: atom 1: phi = -0.064939567852 TCL: Step 9610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9619 TCL: Recalculating forces at 9620 TCL: Center of mass = 11.7966038308 -0.165332832534 -0.0941189852554 TCL: atom 1: phi = -0.0595985503945 TCL: Step 9620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9629 TCL: Recalculating forces at 9630 TCL: Center of mass = 11.8121229375 -0.164702455247 -0.0930366804341 TCL: atom 1: phi = -0.0626828175244 TCL: Step 9630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9639 TCL: Recalculating forces at 9640 TCL: Center of mass = 11.8279930375 -0.162927010301 -0.0920707560949 TCL: atom 1: phi = -0.0540353597637 TCL: Step 9640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9649 TCL: Recalculating forces at 9650 TCL: Center of mass = 11.8426041296 -0.159318870264 -0.0905210962064 TCL: atom 1: phi = -0.0493494679489 TCL: Step 9650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9659 TCL: Recalculating forces at 9660 TCL: Center of mass = 11.8563416023 -0.15651211635 -0.0881653868286 TCL: atom 1: phi = -0.0521391900464 TCL: Step 9660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9669 TCL: Recalculating forces at 9670 TCL: Center of mass = 11.8702480629 -0.153575371926 -0.0867311345861 TCL: atom 1: phi = -0.0633783710932 TCL: Step 9670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9679 TCL: Recalculating forces at 9680 TCL: Center of mass = 11.883978715 -0.150966815023 -0.0851261349517 TCL: atom 1: phi = -0.0604551962595 TCL: Step 9680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9689 TCL: Recalculating forces at 9690 TCL: Center of mass = 11.8987940206 -0.146258545614 -0.0844282663921 TCL: atom 1: phi = -0.0598702351194 TCL: Step 9690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9699 TCL: Recalculating forces at 9700 TCL: Center of mass = 11.9136313463 -0.141330007264 -0.0834857795792 TCL: atom 1: phi = -0.0685823005678 TCL: Step 9700: Recalculated 305 forces TIMING: 9700 CPU: 130.093, 0.0139079/step Wall: 258.747, 0.0255283/step, 0.0730393 hours remaining, 15352 kB of memory in use. ENERGY: 9700 3423.1775 2485.9844 372.2900 38.4813 -44480.4791 4015.5401 0.0000 0.0000 9895.2494 -24249.7564 293.3355 -24103.1912 -24110.5809 293.6675 822.6426 -1516.2232 125000.0000 -1225.0760 -1223.3471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700 WRITING COORDINATES TO DCD FILE AT STEP 9700 WRITING COORDINATES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 9709 TCL: Recalculating forces at 9710 TCL: Center of mass = 11.9274532075 -0.137861923506 -0.0820531639233 TCL: atom 1: phi = -0.0641732202648 TCL: Step 9710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9719 TCL: Recalculating forces at 9720 TCL: Center of mass = 11.9410990602 -0.133578834037 -0.0808190246198 TCL: atom 1: phi = -0.0603274479214 TCL: Step 9720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9729 TCL: Recalculating forces at 9730 TCL: Center of mass = 11.953751083 -0.129776159913 -0.0792807753459 TCL: atom 1: phi = -0.0607426913465 TCL: Step 9730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9739 TCL: Recalculating forces at 9740 TCL: Center of mass = 11.9668558163 -0.125524521191 -0.078483032898 TCL: atom 1: phi = -0.0716835748981 TCL: Step 9740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9749 TCL: Recalculating forces at 9750 TCL: Center of mass = 11.9788808224 -0.121100502811 -0.0759806907677 TCL: atom 1: phi = -0.0800166886916 TCL: Step 9750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9759 TCL: Recalculating forces at 9760 TCL: Center of mass = 11.9927431623 -0.117337624909 -0.0746790866826 TCL: atom 1: phi = -0.0880139387875 TCL: Step 9760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9769 TCL: Recalculating forces at 9770 TCL: Center of mass = 12.0084168794 -0.11214918837 -0.0735758264559 TCL: atom 1: phi = -0.0798299731106 TCL: Step 9770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9779 TCL: Recalculating forces at 9780 TCL: Center of mass = 12.0243709272 -0.105955202149 -0.0723864551221 TCL: atom 1: phi = -0.0830549839224 TCL: Step 9780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9789 TCL: Recalculating forces at 9790 TCL: Center of mass = 12.0411580302 -0.09896689222 -0.0706664982305 TCL: atom 1: phi = -0.085416089096 TCL: Step 9790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9799 TCL: Recalculating forces at 9800 TCL: Center of mass = 12.0585194563 -0.0908188284713 -0.0703539949557 TCL: atom 1: phi = -0.0906831924713 TCL: Step 9800: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 9800 WRITING COORDINATES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART COORDINATES TIMING: 9800 CPU: 131.508, 0.0141478/step Wall: 261.33, 0.0258256/step, 0.0731726 hours remaining, 15352 kB of memory in use. ENERGY: 9800 3363.8887 2502.6291 390.6424 42.5673 -44375.2959 4023.2058 0.0000 0.0000 9775.4957 -24276.8668 289.7855 -24132.2756 -24133.4802 292.8491 1138.5901 -1145.6343 125000.0000 -1277.8510 -1281.9752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800 WRITING VELOCITIES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 9809 TCL: Recalculating forces at 9810 TCL: Center of mass = 12.0766745517 -0.080969977142 -0.0723988361363 TCL: atom 1: phi = -0.0861462586969 TCL: Step 9810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9819 TCL: Recalculating forces at 9820 TCL: Center of mass = 12.0929761227 -0.0738040914137 -0.0717886234198 TCL: atom 1: phi = -0.0857543725319 TCL: Step 9820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9829 TCL: Recalculating forces at 9830 TCL: Center of mass = 12.1090682703 -0.0684861417179 -0.074131724869 TCL: atom 1: phi = -0.0818419716621 TCL: Step 9830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9839 TCL: Recalculating forces at 9840 TCL: Center of mass = 12.1243265384 -0.061996403319 -0.0764262223128 TCL: atom 1: phi = -0.068419161248 TCL: Step 9840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9849 TCL: Recalculating forces at 9850 TCL: Center of mass = 12.1386387946 -0.0572386745864 -0.0799033756515 TCL: atom 1: phi = -0.0602274807799 TCL: Step 9850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9859 TCL: Recalculating forces at 9860 TCL: Center of mass = 12.1533334076 -0.053848978909 -0.0853944763126 TCL: atom 1: phi = -0.0546583830447 TCL: Step 9860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9869 TCL: Recalculating forces at 9870 TCL: Center of mass = 12.1687789631 -0.0517198625372 -0.0898570157546 TCL: atom 1: phi = -0.0562258004879 TCL: Step 9870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9879 TCL: Recalculating forces at 9880 TCL: Center of mass = 12.1841819965 -0.0504611988186 -0.0936067847792 TCL: atom 1: phi = -0.0524000513841 TCL: Step 9880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9889 TCL: Recalculating forces at 9890 TCL: Center of mass = 12.1997999678 -0.0485271653429 -0.0981963784893 TCL: atom 1: phi = -0.0546748381728 TCL: Step 9890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9899 TCL: Recalculating forces at 9900 TCL: Center of mass = 12.216188693 -0.0478723434281 -0.10330565719 TCL: atom 1: phi = -0.0500704898989 TCL: Step 9900: Recalculated 305 forces TIMING: 9900 CPU: 132.906, 0.0139779/step Wall: 263.814, 0.0248371/step, 0.0696818 hours remaining, 15352 kB of memory in use. ENERGY: 9900 3376.6109 2440.6386 367.2755 40.7025 -44531.3578 4039.3211 0.0000 0.0000 9962.7051 -24304.1039 295.3351 -24157.8761 -24164.2594 293.2587 989.1147 -1277.7100 125000.0000 -979.7736 -979.2135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900 WRITING COORDINATES TO DCD FILE AT STEP 9900 WRITING COORDINATES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 9909 TCL: Recalculating forces at 9910 TCL: Center of mass = 12.2333892009 -0.0463773913926 -0.108640965244 TCL: atom 1: phi = -0.06051030014 TCL: Step 9910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9919 TCL: Recalculating forces at 9920 TCL: Center of mass = 12.2505810359 -0.0442773879324 -0.112524829274 TCL: atom 1: phi = -0.0731425383245 TCL: Step 9920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9929 TCL: Recalculating forces at 9930 TCL: Center of mass = 12.2691157615 -0.0425575983184 -0.114515772799 TCL: atom 1: phi = -0.0856245003396 TCL: Step 9930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9939 TCL: Recalculating forces at 9940 TCL: Center of mass = 12.2893912169 -0.0409481267992 -0.115772961517 TCL: atom 1: phi = -0.0924367927641 TCL: Step 9940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9949 TCL: Recalculating forces at 9950 TCL: Center of mass = 12.3096387916 -0.039840375482 -0.11601118003 TCL: atom 1: phi = -0.0941661733638 TCL: Step 9950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9959 TCL: Recalculating forces at 9960 TCL: Center of mass = 12.3284577921 -0.0383457629574 -0.116466736985 TCL: atom 1: phi = -0.0926709254082 TCL: Step 9960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9969 TCL: Recalculating forces at 9970 TCL: Center of mass = 12.3456391175 -0.0373225442665 -0.117141642483 TCL: atom 1: phi = -0.0942918187294 TCL: Step 9970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9979 TCL: Recalculating forces at 9980 TCL: Center of mass = 12.3613277713 -0.0360101504776 -0.118912245569 TCL: atom 1: phi = -0.0960981512614 TCL: Step 9980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9989 TCL: Recalculating forces at 9990 TCL: Center of mass = 12.3768409846 -0.0340333227871 -0.121222171153 TCL: atom 1: phi = -0.0833965940346 TCL: Step 9990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 9999 TCL: Recalculating forces at 10000 TCL: Center of mass = 12.3928395338 -0.032067844227 -0.125150773553 TCL: atom 1: phi = -0.0778088068321 TCL: Step 10000: Recalculated 305 forces TIMING: 10000 CPU: 134.289, 0.0138279/step Wall: 266.319, 0.0250507/step, 0.0695854 hours remaining, 15352 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 3362.7778 2458.3402 367.2237 36.6319 -44393.0065 3927.9593 0.0000 0.0000 9867.1183 -24372.9553 292.5015 -24229.2241 -24227.0090 292.6436 527.4306 -1838.2065 125000.0000 -1351.7598 -1344.4600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 10009 TCL: Recalculating forces at 10010 TCL: Center of mass = 12.4079060318 -0.030099109281 -0.128861108423 TCL: atom 1: phi = -0.0744860310726 TCL: Step 10010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10019 TCL: Recalculating forces at 10020 TCL: Center of mass = 12.421184887 -0.0270415314969 -0.130822060142 TCL: atom 1: phi = -0.0698503128314 TCL: Step 10020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10029 TCL: Recalculating forces at 10030 TCL: Center of mass = 12.4355547887 -0.0220041752166 -0.131561342123 TCL: atom 1: phi = -0.0614850621263 TCL: Step 10030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10039 TCL: Recalculating forces at 10040 TCL: Center of mass = 12.4502912559 -0.0169841517337 -0.131430808305 TCL: atom 1: phi = -0.0727556560495 TCL: Step 10040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10049 TCL: Recalculating forces at 10050 TCL: Center of mass = 12.4647528712 -0.0140494209306 -0.132611210532 TCL: atom 1: phi = -0.0784666739885 TCL: Step 10050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10059 TCL: Recalculating forces at 10060 TCL: Center of mass = 12.4786836764 -0.0123743323258 -0.13333119386 TCL: atom 1: phi = -0.0796396113677 TCL: Step 10060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10069 TCL: Recalculating forces at 10070 TCL: Center of mass = 12.4939363115 -0.0122013984293 -0.134335414366 TCL: atom 1: phi = -0.0811221639013 TCL: Step 10070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10079 TCL: Recalculating forces at 10080 TCL: Center of mass = 12.5076333307 -0.0142597525326 -0.135274956363 TCL: atom 1: phi = -0.0834363430485 TCL: Step 10080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10089 TCL: Recalculating forces at 10090 TCL: Center of mass = 12.5212995809 -0.0172482733024 -0.136925867967 TCL: atom 1: phi = -0.0765072725116 TCL: Step 10090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10099 TCL: Recalculating forces at 10100 TCL: Center of mass = 12.535717361 -0.019553645126 -0.138036652594 TCL: atom 1: phi = -0.0726590731749 TCL: Step 10100: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 10100 WRITING COORDINATES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART COORDINATES TIMING: 10100 CPU: 135.7, 0.0141179/step Wall: 268.878, 0.0255968/step, 0.0703911 hours remaining, 15352 kB of memory in use. ENERGY: 10100 3383.3415 2545.9088 388.1684 37.1046 -44570.9330 3984.5848 0.0000 0.0000 9877.2721 -24354.5528 292.8025 -24211.7947 -24206.2515 290.7803 798.1260 -1466.8303 125000.0000 -1217.4810 -1216.5801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10100 WRITING VELOCITIES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 10109 TCL: Recalculating forces at 10110 TCL: Center of mass = 12.5500024361 -0.021127725415 -0.139950951798 TCL: atom 1: phi = -0.0739517645786 TCL: Step 10110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10119 TCL: Recalculating forces at 10120 TCL: Center of mass = 12.5657855225 -0.0195742235641 -0.141162616967 TCL: atom 1: phi = -0.0658450996227 TCL: Step 10120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10129 TCL: Recalculating forces at 10130 TCL: Center of mass = 12.5810992517 -0.0159755130396 -0.142537399569 TCL: atom 1: phi = -0.0696320007601 TCL: Step 10130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10139 TCL: Recalculating forces at 10140 TCL: Center of mass = 12.5976654403 -0.0122196352924 -0.144981645352 TCL: atom 1: phi = -0.0714927678653 TCL: Step 10140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10149 TCL: Recalculating forces at 10150 TCL: Center of mass = 12.6133283003 -0.00800016072149 -0.146605067661 TCL: atom 1: phi = -0.0633828695898 TCL: Step 10150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10159 TCL: Recalculating forces at 10160 TCL: Center of mass = 12.6290308545 -0.00247849219922 -0.148367374299 TCL: atom 1: phi = -0.050330550323 TCL: Step 10160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10169 TCL: Recalculating forces at 10170 TCL: Center of mass = 12.645411039 0.00326461915299 -0.149571198624 TCL: atom 1: phi = -0.0548687545902 TCL: Step 10170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10179 TCL: Recalculating forces at 10180 TCL: Center of mass = 12.6613390023 0.00773726138835 -0.150854367383 TCL: atom 1: phi = -0.0577585162449 TCL: Step 10180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10189 TCL: Recalculating forces at 10190 TCL: Center of mass = 12.6777052042 0.0123548698737 -0.151800433762 TCL: atom 1: phi = -0.0574673075436 TCL: Step 10190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10199 TCL: Recalculating forces at 10200 TCL: Center of mass = 12.6932199125 0.0174898958671 -0.151480054259 TCL: atom 1: phi = -0.0631080729309 TCL: Step 10200: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 10200 WRITING COORDINATES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART COORDINATES TIMING: 10200 CPU: 137.078, 0.0137779/step Wall: 271.396, 0.0251714/step, 0.0685221 hours remaining, 15352 kB of memory in use. ENERGY: 10200 3388.4292 2495.6444 389.0968 40.7215 -44382.1626 3914.8314 0.0000 0.0000 9790.5640 -24362.8753 290.2322 -24218.1142 -24221.0170 290.6209 728.3191 -1630.3323 125000.0000 -1427.6017 -1428.0399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10200 WRITING VELOCITIES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 10209 TCL: Recalculating forces at 10210 TCL: Center of mass = 12.7078203278 0.0227878375185 -0.150932053054 TCL: atom 1: phi = -0.0667343739085 TCL: Step 10210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10219 TCL: Recalculating forces at 10220 TCL: Center of mass = 12.7226826314 0.0297058097861 -0.149745108427 TCL: atom 1: phi = -0.0643482875307 TCL: Step 10220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10229 TCL: Recalculating forces at 10230 TCL: Center of mass = 12.737732447 0.0367713168673 -0.149962193458 TCL: atom 1: phi = -0.0541052950323 TCL: Step 10230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10239 TCL: Recalculating forces at 10240 TCL: Center of mass = 12.7510641162 0.0421805013274 -0.149879265986 TCL: atom 1: phi = -0.0559397110351 TCL: Step 10240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10249 TCL: Recalculating forces at 10250 TCL: Center of mass = 12.7647435058 0.0480609234341 -0.150505683984 TCL: atom 1: phi = -0.0475074822878 TCL: Step 10250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10259 TCL: Recalculating forces at 10260 TCL: Center of mass = 12.7802526125 0.05511883756 -0.153084726238 TCL: atom 1: phi = -0.0422522567162 TCL: Step 10260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10269 TCL: Recalculating forces at 10270 TCL: Center of mass = 12.7956709628 0.0627905338759 -0.157921672117 TCL: atom 1: phi = -0.0295481839034 TCL: Step 10270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10279 TCL: Recalculating forces at 10280 TCL: Center of mass = 12.8104286216 0.0719073081974 -0.162654259661 TCL: atom 1: phi = -0.0249302984772 TCL: Step 10280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10289 TCL: Recalculating forces at 10290 TCL: Center of mass = 12.8258569341 0.0799093236078 -0.167518889719 TCL: atom 1: phi = -0.019205049072 TCL: Step 10290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10299 TCL: Recalculating forces at 10300 TCL: Center of mass = 12.841385535 0.0856329058227 -0.172824276031 TCL: atom 1: phi = -0.0227102591108 TCL: Step 10300: Recalculated 305 forces TIMING: 10300 CPU: 138.463, 0.0138479/step Wall: 273.889, 0.0249325/step, 0.0671792 hours remaining, 15352 kB of memory in use. ENERGY: 10300 3381.3870 2493.2393 394.8574 43.4424 -44416.8124 3954.3137 0.0000 0.0000 9812.9459 -24336.6268 290.8956 -24191.6042 -24194.9394 290.2668 1076.4006 -1433.1982 125000.0000 -1221.7431 -1220.3446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10300 WRITING COORDINATES TO DCD FILE AT STEP 10300 WRITING COORDINATES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 10309 TCL: Recalculating forces at 10310 TCL: Center of mass = 12.8578607793 0.0930600527215 -0.177172199878 TCL: atom 1: phi = -0.0144585525548 TCL: Step 10310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10319 TCL: Recalculating forces at 10320 TCL: Center of mass = 12.8730098648 0.0998611250933 -0.182277130966 TCL: atom 1: phi = -0.00760686238669 TCL: Step 10320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10329 TCL: Recalculating forces at 10330 TCL: Center of mass = 12.8870806555 0.106101150081 -0.185161354877 TCL: atom 1: phi = -0.0072521755736 TCL: Step 10330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10339 TCL: Recalculating forces at 10340 TCL: Center of mass = 12.9022801998 0.111139791388 -0.18839313922 TCL: atom 1: phi = -0.00351982190465 TCL: Step 10340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10349 TCL: Recalculating forces at 10350 TCL: Center of mass = 12.9168893848 0.116097465009 -0.19194844813 TCL: atom 1: phi = 0.00192793039238 TCL: Step 10350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10359 TCL: Recalculating forces at 10360 TCL: Center of mass = 12.9309133126 0.120401508033 -0.196276122999 TCL: atom 1: phi = 0.00503572984091 TCL: Step 10360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10369 TCL: Recalculating forces at 10370 TCL: Center of mass = 12.9442285888 0.123599479636 -0.201928308032 TCL: atom 1: phi = -0.00144320783627 TCL: Step 10370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10379 TCL: Recalculating forces at 10380 TCL: Center of mass = 12.9582430452 0.123971209877 -0.205933377143 TCL: atom 1: phi = -0.00409667651607 TCL: Step 10380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10389 TCL: Recalculating forces at 10390 TCL: Center of mass = 12.9718134193 0.125653109099 -0.210980730852 TCL: atom 1: phi = -0.00994815492053 TCL: Step 10390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10399 TCL: Recalculating forces at 10400 TCL: Center of mass = 12.9842403478 0.128958738988 -0.215029005822 TCL: atom 1: phi = -0.00646741409206 TCL: Step 10400: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 10400 WRITING COORDINATES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART COORDINATES TIMING: 10400 CPU: 139.845, 0.0138179/step Wall: 276.47, 0.0258145/step, 0.0688387 hours remaining, 15352 kB of memory in use. ENERGY: 10400 3380.8674 2499.2680 377.3905 36.0827 -44564.1787 4179.8431 0.0000 0.0000 9761.8197 -24328.9073 289.3801 -24183.9427 -24186.6844 290.3389 1595.0698 -1011.2248 125000.0000 -1069.6578 -1072.5156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10400 WRITING VELOCITIES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 10409 TCL: Recalculating forces at 10410 TCL: Center of mass = 12.9973113892 0.1314831679 -0.217607031836 TCL: atom 1: phi = -0.00874279064901 TCL: Step 10410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10419 TCL: Recalculating forces at 10420 TCL: Center of mass = 13.0097513461 0.134492467664 -0.219736105785 TCL: atom 1: phi = -0.0061702746213 TCL: Step 10420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10429 TCL: Recalculating forces at 10430 TCL: Center of mass = 13.020985648 0.137068816535 -0.219258443284 TCL: atom 1: phi = -0.0083550963203 TCL: Step 10430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10439 TCL: Recalculating forces at 10440 TCL: Center of mass = 13.0322301382 0.138616548297 -0.21842461058 TCL: atom 1: phi = 0.00162877858239 TCL: Step 10440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10449 TCL: Recalculating forces at 10450 TCL: Center of mass = 13.0439175962 0.140496492718 -0.216828521525 TCL: atom 1: phi = -0.00208973067324 TCL: Step 10450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10459 TCL: Recalculating forces at 10460 TCL: Center of mass = 13.0546343488 0.140135823627 -0.214734955917 TCL: atom 1: phi = -0.00551875157827 TCL: Step 10460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10469 TCL: Recalculating forces at 10470 TCL: Center of mass = 13.0653394214 0.139322648444 -0.213544556395 TCL: atom 1: phi = -0.00436986606422 TCL: Step 10470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10479 TCL: Recalculating forces at 10480 TCL: Center of mass = 13.0765328029 0.138901708937 -0.213814859075 TCL: atom 1: phi = 0.000588910667972 TCL: Step 10480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10489 TCL: Recalculating forces at 10490 TCL: Center of mass = 13.0868412017 0.137962750839 -0.214721845654 TCL: atom 1: phi = 0.000752047777937 TCL: Step 10490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10499 TCL: Recalculating forces at 10500 TCL: Center of mass = 13.096853338 0.138127971368 -0.216738867662 TCL: atom 1: phi = -0.000197458039496 TCL: Step 10500: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES TIMING: 10500 CPU: 141.233, 0.0138779/step Wall: 279.017, 0.0254682/step, 0.0672076 hours remaining, 15352 kB of memory in use. ENERGY: 10500 3362.6036 2480.5698 375.4872 46.7901 -44654.3793 4180.0323 0.0000 0.0000 9832.5507 -24376.3457 291.4768 -24232.5095 -24229.8533 290.6866 1155.9592 -1177.4090 125000.0000 -901.2307 -901.5137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 10509 TCL: Recalculating forces at 10510 TCL: Center of mass = 13.1064743997 0.138155204065 -0.219004892551 TCL: atom 1: phi = 0.00127985528661 TCL: Step 10510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10519 TCL: Recalculating forces at 10520 TCL: Center of mass = 13.1181484555 0.13726486302 -0.222914992445 TCL: atom 1: phi = -0.0097252815746 TCL: Step 10520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10529 TCL: Recalculating forces at 10530 TCL: Center of mass = 13.1317848517 0.136949948509 -0.227416973604 TCL: atom 1: phi = -0.0105154205727 TCL: Step 10530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10539 TCL: Recalculating forces at 10540 TCL: Center of mass = 13.1459117906 0.136503486561 -0.230692479172 TCL: atom 1: phi = -0.00931582529155 TCL: Step 10540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10549 TCL: Recalculating forces at 10550 TCL: Center of mass = 13.1598600565 0.135957761471 -0.233747446156 TCL: atom 1: phi = -0.0103182599941 TCL: Step 10550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10559 TCL: Recalculating forces at 10560 TCL: Center of mass = 13.1733798059 0.134905951964 -0.237144972581 TCL: atom 1: phi = -0.0163876630999 TCL: Step 10560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10569 TCL: Recalculating forces at 10570 TCL: Center of mass = 13.187859773 0.133219644429 -0.240446381327 TCL: atom 1: phi = -0.00735747203275 TCL: Step 10570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10579 TCL: Recalculating forces at 10580 TCL: Center of mass = 13.2009964744 0.130776400652 -0.242606338497 TCL: atom 1: phi = -0.0049201163124 TCL: Step 10580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10589 TCL: Recalculating forces at 10590 TCL: Center of mass = 13.213208881 0.127075762573 -0.245121991349 TCL: atom 1: phi = -0.00771373769205 TCL: Step 10590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10599 TCL: Recalculating forces at 10600 TCL: Center of mass = 13.2245135875 0.123731553436 -0.248090296256 TCL: atom 1: phi = -0.00502383194303 TCL: Step 10600: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 10600 WRITING COORDINATES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART COORDINATES TIMING: 10600 CPU: 142.608, 0.0137579/step Wall: 281.564, 0.0254732/step, 0.0665133 hours remaining, 15352 kB of memory in use. ENERGY: 10600 3387.8027 2488.2961 373.8865 40.6649 -44480.0517 4098.5513 0.0000 0.0000 9755.4183 -24335.4319 289.1903 -24191.1928 -24192.9231 290.3650 1103.6772 -1281.0446 125000.0000 -1072.0829 -1073.8635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10600 WRITING VELOCITIES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 10609 TCL: Recalculating forces at 10610 TCL: Center of mass = 13.2364575623 0.120424493764 -0.250761127124 TCL: atom 1: phi = -0.00685776393066 TCL: Step 10610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10619 TCL: Recalculating forces at 10620 TCL: Center of mass = 13.2500936315 0.117113554381 -0.251853927739 TCL: atom 1: phi = -0.0154602331786 TCL: Step 10620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10629 TCL: Recalculating forces at 10630 TCL: Center of mass = 13.262579032 0.113136604376 -0.249586505902 TCL: atom 1: phi = -0.0287509475335 TCL: Step 10630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10639 TCL: Recalculating forces at 10640 TCL: Center of mass = 13.2760345207 0.110648050871 -0.247254561813 TCL: atom 1: phi = -0.0421411217986 TCL: Step 10640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10649 TCL: Recalculating forces at 10650 TCL: Center of mass = 13.2885762812 0.108380364848 -0.24558622523 TCL: atom 1: phi = -0.0598703194029 TCL: Step 10650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10659 TCL: Recalculating forces at 10660 TCL: Center of mass = 13.3020091479 0.106851817092 -0.244133615373 TCL: atom 1: phi = -0.0579708751943 TCL: Step 10660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10669 TCL: Recalculating forces at 10670 TCL: Center of mass = 13.3146427504 0.105204306268 -0.244489512185 TCL: atom 1: phi = -0.0533144902285 TCL: Step 10670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10679 TCL: Recalculating forces at 10680 TCL: Center of mass = 13.3254971652 0.102581237038 -0.245239397697 TCL: atom 1: phi = -0.0529190443958 TCL: Step 10680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10689 TCL: Recalculating forces at 10690 TCL: Center of mass = 13.3361999185 0.0990657694336 -0.24753880374 TCL: atom 1: phi = -0.0524503048107 TCL: Step 10690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10699 TCL: Recalculating forces at 10700 TCL: Center of mass = 13.3488595224 0.0950502684242 -0.250189401438 TCL: atom 1: phi = -0.0326270037723 TCL: Step 10700: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 10700 WRITING COORDINATES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART COORDINATES TIMING: 10700 CPU: 144.017, 0.0140879/step Wall: 284.139, 0.0257498/step, 0.0665203 hours remaining, 15352 kB of memory in use. ENERGY: 10700 3349.1092 2463.3642 382.3081 31.0825 -44463.0763 4127.9509 0.0000 0.0000 9790.5914 -24318.6699 290.2330 -24172.4112 -24181.4481 291.5953 1248.1470 -1124.6653 125000.0000 -892.6764 -893.0019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10700 WRITING VELOCITIES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 10709 TCL: Recalculating forces at 10710 TCL: Center of mass = 13.3624059257 0.0921022880262 -0.251395832071 TCL: atom 1: phi = -0.0236926151557 TCL: Step 10710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10719 TCL: Recalculating forces at 10720 TCL: Center of mass = 13.3746695093 0.0889370454005 -0.25430568262 TCL: atom 1: phi = -0.0183608944877 TCL: Step 10720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10729 TCL: Recalculating forces at 10730 TCL: Center of mass = 13.3880277988 0.0860035255293 -0.257703397319 TCL: atom 1: phi = -0.0124225393356 TCL: Step 10730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10739 TCL: Recalculating forces at 10740 TCL: Center of mass = 13.4022957982 0.0837671285121 -0.259763040264 TCL: atom 1: phi = -0.0132056599409 TCL: Step 10740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10749 TCL: Recalculating forces at 10750 TCL: Center of mass = 13.4157177012 0.0824242929255 -0.261786730557 TCL: atom 1: phi = -0.0248615505257 TCL: Step 10750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10759 TCL: Recalculating forces at 10760 TCL: Center of mass = 13.4280257245 0.081932665904 -0.262375639411 TCL: atom 1: phi = -0.0352328768356 TCL: Step 10760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10769 TCL: Recalculating forces at 10770 TCL: Center of mass = 13.4392866927 0.0799474908885 -0.262987431717 TCL: atom 1: phi = -0.0360842983659 TCL: Step 10770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10779 TCL: Recalculating forces at 10780 TCL: Center of mass = 13.4490837649 0.0779732651224 -0.26372140498 TCL: atom 1: phi = -0.0394993372214 TCL: Step 10780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10789 TCL: Recalculating forces at 10790 TCL: Center of mass = 13.4572285174 0.0760537796847 -0.264322500264 TCL: atom 1: phi = -0.0377940539129 TCL: Step 10790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10799 TCL: Recalculating forces at 10800 TCL: Center of mass = 13.4659653459 0.0744050874142 -0.265817176912 TCL: atom 1: phi = -0.0487514348432 TCL: Step 10800: Recalculated 305 forces TIMING: 10800 CPU: 145.436, 0.0141878/step Wall: 286.665, 0.0252561/step, 0.0645433 hours remaining, 15352 kB of memory in use. ENERGY: 10800 3420.4381 2534.6932 385.0624 38.2652 -44651.6549 4101.1561 0.0000 0.0000 9849.4204 -24322.6195 291.9769 -24177.0598 -24183.6540 292.8436 1038.5985 -1173.2799 125000.0000 -861.5204 -860.8115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10800 WRITING COORDINATES TO DCD FILE AT STEP 10800 WRITING COORDINATES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 10809 TCL: Recalculating forces at 10810 TCL: Center of mass = 13.475219483 0.0748803990347 -0.266692530333 TCL: atom 1: phi = -0.0539556810781 TCL: Step 10810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10819 TCL: Recalculating forces at 10820 TCL: Center of mass = 13.4849189679 0.0751169046898 -0.267776150186 TCL: atom 1: phi = -0.0565400331402 TCL: Step 10820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10829 TCL: Recalculating forces at 10830 TCL: Center of mass = 13.4969728254 0.0753184116066 -0.270529928481 TCL: atom 1: phi = -0.0481401694555 TCL: Step 10830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10839 TCL: Recalculating forces at 10840 TCL: Center of mass = 13.510133447 0.0757526891268 -0.272111457756 TCL: atom 1: phi = -0.0531127488665 TCL: Step 10840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10849 TCL: Recalculating forces at 10850 TCL: Center of mass = 13.523109459 0.0766001197713 -0.272010028016 TCL: atom 1: phi = -0.0450613894178 TCL: Step 10850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10859 TCL: Recalculating forces at 10860 TCL: Center of mass = 13.5339949349 0.0758167753675 -0.27338880406 TCL: atom 1: phi = -0.0388479081832 TCL: Step 10860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10869 TCL: Recalculating forces at 10870 TCL: Center of mass = 13.5465045385 0.07370264569 -0.273242010062 TCL: atom 1: phi = -0.0377984762323 TCL: Step 10870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10879 TCL: Recalculating forces at 10880 TCL: Center of mass = 13.5575279658 0.0727068018074 -0.273272822011 TCL: atom 1: phi = -0.0415019912676 TCL: Step 10880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10889 TCL: Recalculating forces at 10890 TCL: Center of mass = 13.5681690991 0.0729899506033 -0.273685700779 TCL: atom 1: phi = -0.037960311722 TCL: Step 10890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10899 TCL: Recalculating forces at 10900 TCL: Center of mass = 13.5779298788 0.0726415764906 -0.27530377942 TCL: atom 1: phi = -0.0303988594862 TCL: Step 10900: Recalculated 305 forces TIMING: 10900 CPU: 146.846, 0.0140979/step Wall: 289.192, 0.0252745/step, 0.0638883 hours remaining, 15352 kB of memory in use. ENERGY: 10900 3439.5987 2575.0263 379.9924 39.7000 -44636.6817 4079.9452 0.0000 0.0000 9771.1105 -24351.3085 289.6555 -24207.8570 -24204.6075 293.1008 898.1636 -1290.7876 125000.0000 -962.9481 -963.0737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10900 WRITING COORDINATES TO DCD FILE AT STEP 10900 WRITING COORDINATES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 10909 TCL: Recalculating forces at 10910 TCL: Center of mass = 13.5870854434 0.073150891486 -0.275210245966 TCL: atom 1: phi = -0.0351588570557 TCL: Step 10910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10919 TCL: Recalculating forces at 10920 TCL: Center of mass = 13.5983500865 0.0746039613825 -0.276166285075 TCL: atom 1: phi = -0.0454103402435 TCL: Step 10920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10929 TCL: Recalculating forces at 10930 TCL: Center of mass = 13.6082710501 0.0768827513441 -0.276325810253 TCL: atom 1: phi = -0.0523634948915 TCL: Step 10930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10939 TCL: Recalculating forces at 10940 TCL: Center of mass = 13.619112667 0.0790587937541 -0.276322862316 TCL: atom 1: phi = -0.0484816335682 TCL: Step 10940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10949 TCL: Recalculating forces at 10950 TCL: Center of mass = 13.6305309858 0.0789836313537 -0.276842319081 TCL: atom 1: phi = -0.0529877361599 TCL: Step 10950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10959 TCL: Recalculating forces at 10960 TCL: Center of mass = 13.6416393 0.0767037802473 -0.276026253282 TCL: atom 1: phi = -0.0515824562489 TCL: Step 10960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10969 TCL: Recalculating forces at 10970 TCL: Center of mass = 13.6520249752 0.0732592976001 -0.27557606868 TCL: atom 1: phi = -0.0553819768018 TCL: Step 10970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10979 TCL: Recalculating forces at 10980 TCL: Center of mass = 13.6627811912 0.0714314055001 -0.275392879831 TCL: atom 1: phi = -0.0562718574486 TCL: Step 10980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10989 TCL: Recalculating forces at 10990 TCL: Center of mass = 13.673172868 0.0706117947109 -0.275553624916 TCL: atom 1: phi = -0.0631211118418 TCL: Step 10990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 10999 TCL: Recalculating forces at 11000 TCL: Center of mass = 13.6839243817 0.069765400826 -0.276486680759 TCL: atom 1: phi = -0.0711891480551 TCL: Step 11000: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES TIMING: 11000 CPU: 148.275, 0.0142978/step Wall: 292.306, 0.0311385/step, 0.0778464 hours remaining, 15352 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11000 3394.6923 2499.8026 383.9944 37.7517 -44651.3163 4066.8487 0.0000 0.0000 9879.2576 -24388.9691 292.8614 -24247.5996 -24237.4655 290.6736 433.6763 -1510.4796 125000.0000 -1132.2360 -1128.6462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 11009 TCL: Recalculating forces at 11010 TCL: Center of mass = 13.6954247374 0.0690012437447 -0.278288544829 TCL: atom 1: phi = -0.0812299965149 TCL: Step 11010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11019 TCL: Recalculating forces at 11020 TCL: Center of mass = 13.7068952559 0.0683327437612 -0.279799874072 TCL: atom 1: phi = -0.0841747418535 TCL: Step 11020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11029 TCL: Recalculating forces at 11030 TCL: Center of mass = 13.7192936319 0.0680291178488 -0.280754618718 TCL: atom 1: phi = -0.0911840188061 TCL: Step 11030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11039 TCL: Recalculating forces at 11040 TCL: Center of mass = 13.7318442363 0.0666429872648 -0.282510615096 TCL: atom 1: phi = -0.101709098913 TCL: Step 11040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11049 TCL: Recalculating forces at 11050 TCL: Center of mass = 13.7451902767 0.0648765325295 -0.284701093817 TCL: atom 1: phi = -0.102611533178 TCL: Step 11050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11059 TCL: Recalculating forces at 11060 TCL: Center of mass = 13.7601095042 0.0634473355347 -0.287355577784 TCL: atom 1: phi = -0.0994572524686 TCL: Step 11060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11069 TCL: Recalculating forces at 11070 TCL: Center of mass = 13.775680233 0.0639368899172 -0.2905151185 TCL: atom 1: phi = -0.0963522179268 TCL: Step 11070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11079 TCL: Recalculating forces at 11080 TCL: Center of mass = 13.7904193084 0.0647716323107 -0.292763185899 TCL: atom 1: phi = -0.0949651809563 TCL: Step 11080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11089 TCL: Recalculating forces at 11090 TCL: Center of mass = 13.8059463345 0.0651918065944 -0.295337123579 TCL: atom 1: phi = -0.0829712785239 TCL: Step 11090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11099 TCL: Recalculating forces at 11100 TCL: Center of mass = 13.8214335152 0.0664060754417 -0.298909637994 TCL: atom 1: phi = -0.0737430820207 TCL: Step 11100: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 11100 WRITING COORDINATES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART COORDINATES TIMING: 11100 CPU: 149.687, 0.0141178/step Wall: 294.99, 0.0268344/step, 0.0663407 hours remaining, 15352 kB of memory in use. ENERGY: 11100 3410.6266 2508.1009 379.2424 39.4851 -44483.2744 3998.7229 0.0000 0.0000 9768.8570 -24378.2393 289.5887 -24234.5697 -24234.0841 289.2012 561.4174 -1476.0951 125000.0000 -1251.7491 -1255.3566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11100 WRITING VELOCITIES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 11109 TCL: Recalculating forces at 11110 TCL: Center of mass = 13.8375280494 0.0683306906631 -0.303190356948 TCL: atom 1: phi = -0.068084767015 TCL: Step 11110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11119 TCL: Recalculating forces at 11120 TCL: Center of mass = 13.853781041 0.0710643859369 -0.306394078117 TCL: atom 1: phi = -0.0716555423558 TCL: Step 11120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11129 TCL: Recalculating forces at 11130 TCL: Center of mass = 13.8686224756 0.0739208157655 -0.308383509972 TCL: atom 1: phi = -0.0608989639135 TCL: Step 11130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11139 TCL: Recalculating forces at 11140 TCL: Center of mass = 13.8843891533 0.0782528965931 -0.311748225763 TCL: atom 1: phi = -0.0508816014029 TCL: Step 11140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11149 TCL: Recalculating forces at 11150 TCL: Center of mass = 13.8981413486 0.0815312080237 -0.313926333771 TCL: atom 1: phi = -0.0463424243679 TCL: Step 11150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11159 TCL: Recalculating forces at 11160 TCL: Center of mass = 13.9113526161 0.0850395089874 -0.315547979749 TCL: atom 1: phi = -0.0579906500823 TCL: Step 11160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11169 TCL: Recalculating forces at 11170 TCL: Center of mass = 13.9251222241 0.0889940774003 -0.315909275049 TCL: atom 1: phi = -0.0564152688607 TCL: Step 11170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11179 TCL: Recalculating forces at 11180 TCL: Center of mass = 13.9396068016 0.0920230461135 -0.317220748348 TCL: atom 1: phi = -0.0549801601497 TCL: Step 11180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11189 TCL: Recalculating forces at 11190 TCL: Center of mass = 13.9560163136 0.0948569336522 -0.320130107215 TCL: atom 1: phi = -0.0611606045643 TCL: Step 11190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11199 TCL: Recalculating forces at 11200 TCL: Center of mass = 13.9716890955 0.0970399434497 -0.321805477558 TCL: atom 1: phi = -0.0624698732289 TCL: Step 11200: Recalculated 305 forces TIMING: 11200 CPU: 151.091, 0.0140379/step Wall: 297.586, 0.0259639/step, 0.0634674 hours remaining, 15352 kB of memory in use. ENERGY: 11200 3365.0580 2530.2852 381.0395 28.2238 -44704.0632 4074.5772 0.0000 0.0000 9904.9356 -24419.9439 293.6226 -24277.3691 -24270.2721 291.8419 413.7185 -1564.4422 125000.0000 -1120.0230 -1119.3955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11200 WRITING COORDINATES TO DCD FILE AT STEP 11200 WRITING COORDINATES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 11209 TCL: Recalculating forces at 11210 TCL: Center of mass = 13.9878899869 0.0993158115297 -0.321910089923 TCL: atom 1: phi = -0.0546560641945 TCL: Step 11210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11219 TCL: Recalculating forces at 11220 TCL: Center of mass = 14.0040882185 0.101210456499 -0.322248134639 TCL: atom 1: phi = -0.0510655524202 TCL: Step 11220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11229 TCL: Recalculating forces at 11230 TCL: Center of mass = 14.0194223051 0.103258277589 -0.323454107295 TCL: atom 1: phi = -0.0560043336898 TCL: Step 11230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11239 TCL: Recalculating forces at 11240 TCL: Center of mass = 14.0356472706 0.105071509433 -0.32399989653 TCL: atom 1: phi = -0.0554600035064 TCL: Step 11240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11249 TCL: Recalculating forces at 11250 TCL: Center of mass = 14.0516130295 0.105303410971 -0.324438077183 TCL: atom 1: phi = -0.0521361716182 TCL: Step 11250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11259 TCL: Recalculating forces at 11260 TCL: Center of mass = 14.0675889006 0.107598016196 -0.32376768775 TCL: atom 1: phi = -0.0362675203407 TCL: Step 11260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11269 TCL: Recalculating forces at 11270 TCL: Center of mass = 14.0819422467 0.110344528112 -0.322118947815 TCL: atom 1: phi = -0.0240230075367 TCL: Step 11270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11279 TCL: Recalculating forces at 11280 TCL: Center of mass = 14.0954087767 0.112824117722 -0.321365806859 TCL: atom 1: phi = -0.0190064543047 TCL: Step 11280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11289 TCL: Recalculating forces at 11290 TCL: Center of mass = 14.1083115425 0.116613111267 -0.319275296775 TCL: atom 1: phi = -0.023059907836 TCL: Step 11290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11299 TCL: Recalculating forces at 11300 TCL: Center of mass = 14.1209589562 0.120484031568 -0.316283708649 TCL: atom 1: phi = -0.0173460692254 TCL: Step 11300: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 11300 WRITING COORDINATES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART COORDINATES TIMING: 11300 CPU: 152.498, 0.0140679/step Wall: 300.229, 0.0264274/step, 0.0638662 hours remaining, 15352 kB of memory in use. ENERGY: 11300 3427.1341 2517.8986 371.2832 43.1617 -44700.9287 4168.2284 0.0000 0.0000 9768.5754 -24404.6473 289.5803 -24259.2011 -24264.1617 291.7674 795.2922 -1337.3504 125000.0000 -1093.9317 -1091.5306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11300 WRITING VELOCITIES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 11309 TCL: Recalculating forces at 11310 TCL: Center of mass = 14.1356007628 0.12414303539 -0.315316955454 TCL: atom 1: phi = -0.0254072709769 TCL: Step 11310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11319 TCL: Recalculating forces at 11320 TCL: Center of mass = 14.1498563152 0.128030207197 -0.31557261774 TCL: atom 1: phi = -0.0286485968353 TCL: Step 11320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11329 TCL: Recalculating forces at 11330 TCL: Center of mass = 14.164588131 0.131953987055 -0.316514193946 TCL: atom 1: phi = -0.0201051025345 TCL: Step 11330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11339 TCL: Recalculating forces at 11340 TCL: Center of mass = 14.1801573658 0.13573343459 -0.318393986789 TCL: atom 1: phi = -0.00469871997148 TCL: Step 11340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11349 TCL: Recalculating forces at 11350 TCL: Center of mass = 14.194491351 0.13848583809 -0.320409301044 TCL: atom 1: phi = -0.00653709907985 TCL: Step 11350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11359 TCL: Recalculating forces at 11360 TCL: Center of mass = 14.2085370742 0.140765495947 -0.32202909633 TCL: atom 1: phi = -0.0126439413339 TCL: Step 11360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11369 TCL: Recalculating forces at 11370 TCL: Center of mass = 14.2231904899 0.144199245638 -0.323467220793 TCL: atom 1: phi = -0.00588179829836 TCL: Step 11370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11379 TCL: Recalculating forces at 11380 TCL: Center of mass = 14.236685401 0.147351859534 -0.325888181911 TCL: atom 1: phi = 0.00197184678025 TCL: Step 11380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11389 TCL: Recalculating forces at 11390 TCL: Center of mass = 14.2512181291 0.149348281833 -0.327081681222 TCL: atom 1: phi = 0.00358007714284 TCL: Step 11390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11399 TCL: Recalculating forces at 11400 TCL: Center of mass = 14.2681227891 0.150846476853 -0.327834779117 TCL: atom 1: phi = 0.00157902263293 TCL: Step 11400: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 11400 WRITING COORDINATES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART COORDINATES TIMING: 11400 CPU: 153.92, 0.0142178/step Wall: 302.848, 0.0261877/step, 0.0625594 hours remaining, 15352 kB of memory in use. ENERGY: 11400 3411.4142 2480.3212 375.5421 37.8923 -44585.7627 4107.0969 0.0000 0.0000 9770.7946 -24402.7014 289.6461 -24255.6971 -24266.4968 291.6196 1327.9059 -1138.3125 125000.0000 -1104.2978 -1105.2001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11400 WRITING VELOCITIES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 11409 TCL: Recalculating forces at 11410 TCL: Center of mass = 14.284381291 0.151258543073 -0.329312093295 TCL: atom 1: phi = 0.00285115152275 TCL: Step 11410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11419 TCL: Recalculating forces at 11420 TCL: Center of mass = 14.2987605424 0.152854040419 -0.330584052403 TCL: atom 1: phi = -0.010262546892 TCL: Step 11420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11429 TCL: Recalculating forces at 11430 TCL: Center of mass = 14.3129243208 0.155620852701 -0.332823851286 TCL: atom 1: phi = -0.0180663740151 TCL: Step 11430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11439 TCL: Recalculating forces at 11440 TCL: Center of mass = 14.3252885263 0.158427057822 -0.334803410035 TCL: atom 1: phi = -0.0177577980917 TCL: Step 11440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11449 TCL: Recalculating forces at 11450 TCL: Center of mass = 14.336391912 0.161550713092 -0.337158488137 TCL: atom 1: phi = -0.00785937163168 TCL: Step 11450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11459 TCL: Recalculating forces at 11460 TCL: Center of mass = 14.3450663335 0.164770392528 -0.341155675243 TCL: atom 1: phi = -0.00197511365655 TCL: Step 11460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11469 TCL: Recalculating forces at 11470 TCL: Center of mass = 14.3548027171 0.168863766355 -0.345248209556 TCL: atom 1: phi = 0.00704039361053 TCL: Step 11470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11479 TCL: Recalculating forces at 11480 TCL: Center of mass = 14.3667601555 0.17438250246 -0.349828483422 TCL: atom 1: phi = 0.00627909290902 TCL: Step 11480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11489 TCL: Recalculating forces at 11490 TCL: Center of mass = 14.3814661709 0.178367091958 -0.353575846434 TCL: atom 1: phi = 0.00841959220897 TCL: Step 11490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11499 TCL: Recalculating forces at 11500 TCL: Center of mass = 14.3957675748 0.181400906391 -0.356070789611 TCL: atom 1: phi = 0.00941804954683 TCL: Step 11500: Recalculated 305 forces TIMING: 11500 CPU: 155.348, 0.0142878/step Wall: 305.43, 0.0258218/step, 0.0609682 hours remaining, 15352 kB of memory in use. ENERGY: 11500 3313.9622 2506.3233 385.7592 39.1722 -44611.4706 4127.0928 0.0000 0.0000 9846.6946 -24392.4663 291.8961 -24248.3796 -24249.3323 291.0650 1427.1106 -1125.7562 125000.0000 -857.4221 -859.3306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 11509 TCL: Recalculating forces at 11510 TCL: Center of mass = 14.4103039185 0.184270361017 -0.358875821417 TCL: atom 1: phi = 0.0148403354302 TCL: Step 11510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11519 TCL: Recalculating forces at 11520 TCL: Center of mass = 14.4251469376 0.185773338953 -0.359411587459 TCL: atom 1: phi = 0.0169345937485 TCL: Step 11520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11529 TCL: Recalculating forces at 11530 TCL: Center of mass = 14.440100019 0.187212829217 -0.360560895424 TCL: atom 1: phi = 0.0209737641435 TCL: Step 11530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11539 TCL: Recalculating forces at 11540 TCL: Center of mass = 14.4546048271 0.187840220536 -0.36252563385 TCL: atom 1: phi = 0.0190771257504 TCL: Step 11540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11549 TCL: Recalculating forces at 11550 TCL: Center of mass = 14.4679826767 0.188048164296 -0.364036308567 TCL: atom 1: phi = 0.0175401565272 TCL: Step 11550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11559 TCL: Recalculating forces at 11560 TCL: Center of mass = 14.4827254191 0.189646951384 -0.366036717496 TCL: atom 1: phi = 0.0145883005516 TCL: Step 11560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11569 TCL: Recalculating forces at 11570 TCL: Center of mass = 14.4968410459 0.189724376834 -0.368016170464 TCL: atom 1: phi = 0.0149676029337 TCL: Step 11570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11579 TCL: Recalculating forces at 11580 TCL: Center of mass = 14.5102975357 0.189710707928 -0.371018586367 TCL: atom 1: phi = 0.00800609342689 TCL: Step 11580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11589 TCL: Recalculating forces at 11590 TCL: Center of mass = 14.5228622487 0.189964765375 -0.375287996058 TCL: atom 1: phi = 0.00840528269473 TCL: Step 11590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11599 TCL: Recalculating forces at 11600 TCL: Center of mass = 14.5346287674 0.190782540072 -0.380190478786 TCL: atom 1: phi = 0.00802293754858 TCL: Step 11600: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 11600 WRITING COORDINATES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART COORDINATES TIMING: 11600 CPU: 156.766, 0.0141778/step Wall: 308.192, 0.0276193/step, 0.0644451 hours remaining, 15364 kB of memory in use. ENERGY: 11600 3353.4703 2434.8483 388.5131 37.0400 -44742.4723 4157.6683 0.0000 0.0000 9977.0948 -24393.8375 295.7617 -24250.8658 -24248.8192 292.0792 1256.1784 -1193.5698 125000.0000 -855.3808 -851.2936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11600 WRITING VELOCITIES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 11609 TCL: Recalculating forces at 11610 TCL: Center of mass = 14.5463319951 0.190933557439 -0.385125748624 TCL: atom 1: phi = 0.0145194074289 TCL: Step 11610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11619 TCL: Recalculating forces at 11620 TCL: Center of mass = 14.5587550399 0.191071161281 -0.391053394165 TCL: atom 1: phi = 0.0199790959283 TCL: Step 11620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11629 TCL: Recalculating forces at 11630 TCL: Center of mass = 14.5711066217 0.191231694049 -0.398219091828 TCL: atom 1: phi = 0.0147318772455 TCL: Step 11630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11639 TCL: Recalculating forces at 11640 TCL: Center of mass = 14.5831314363 0.192013080083 -0.40542244415 TCL: atom 1: phi = 0.0114346553353 TCL: Step 11640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11649 TCL: Recalculating forces at 11650 TCL: Center of mass = 14.597310622 0.194150126754 -0.411563232281 TCL: atom 1: phi = 0.018360481941 TCL: Step 11650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11659 TCL: Recalculating forces at 11660 TCL: Center of mass = 14.6115864733 0.195292600965 -0.416830367709 TCL: atom 1: phi = 0.0149280829063 TCL: Step 11660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11669 TCL: Recalculating forces at 11670 TCL: Center of mass = 14.624691779 0.196975375247 -0.421103285204 TCL: atom 1: phi = 0.00463001496613 TCL: Step 11670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11679 TCL: Recalculating forces at 11680 TCL: Center of mass = 14.6368162167 0.198038323727 -0.424415321048 TCL: atom 1: phi = 0.00638349933923 TCL: Step 11680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11689 TCL: Recalculating forces at 11690 TCL: Center of mass = 14.6486153055 0.19900926172 -0.426155135655 TCL: atom 1: phi = 0.00923938640613 TCL: Step 11690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11699 TCL: Recalculating forces at 11700 TCL: Center of mass = 14.661120008 0.201834650448 -0.427093460507 TCL: atom 1: phi = 0.00220337752807 TCL: Step 11700: Recalculated 305 forces TIMING: 11700 CPU: 158.19, 0.0142378/step Wall: 310.828, 0.0263589/step, 0.0607719 hours remaining, 15372 kB of memory in use. ENERGY: 11700 3332.2056 2508.6812 384.7908 39.9524 -44695.4680 4156.7169 0.0000 0.0000 9831.7737 -24441.3474 291.4538 -24299.0309 -24293.8054 291.2777 1472.5779 -832.6696 125000.0000 -614.2746 -617.2031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11700 WRITING COORDINATES TO DCD FILE AT STEP 11700 WRITING COORDINATES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 11709 TCL: Recalculating forces at 11710 TCL: Center of mass = 14.6734758053 0.204644690616 -0.428125477881 TCL: atom 1: phi = 0.00042096249042 TCL: Step 11710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11719 TCL: Recalculating forces at 11720 TCL: Center of mass = 14.6863611363 0.20582137096 -0.428662789085 TCL: atom 1: phi = 0.0121376664756 TCL: Step 11720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11729 TCL: Recalculating forces at 11730 TCL: Center of mass = 14.700600895 0.20666099086 -0.430018088781 TCL: atom 1: phi = 0.0222829621778 TCL: Step 11730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11739 TCL: Recalculating forces at 11740 TCL: Center of mass = 14.7145035199 0.206520616629 -0.432037202475 TCL: atom 1: phi = 0.0280983017283 TCL: Step 11740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11749 TCL: Recalculating forces at 11750 TCL: Center of mass = 14.7295577184 0.206786631991 -0.434632413266 TCL: atom 1: phi = 0.0301676400757 TCL: Step 11750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11759 TCL: Recalculating forces at 11760 TCL: Center of mass = 14.7460142839 0.207545593832 -0.438580400458 TCL: atom 1: phi = 0.0316578657695 TCL: Step 11760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11769 TCL: Recalculating forces at 11770 TCL: Center of mass = 14.7608406171 0.208022032253 -0.44197932923 TCL: atom 1: phi = 0.0335450339759 TCL: Step 11770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11779 TCL: Recalculating forces at 11780 TCL: Center of mass = 14.7750106554 0.209746014237 -0.445282464544 TCL: atom 1: phi = 0.0350978627569 TCL: Step 11780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11789 TCL: Recalculating forces at 11790 TCL: Center of mass = 14.7875556949 0.211092971537 -0.448431061158 TCL: atom 1: phi = 0.0315293305185 TCL: Step 11790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11799 TCL: Recalculating forces at 11800 TCL: Center of mass = 14.7996382311 0.211322458043 -0.450412230307 TCL: atom 1: phi = 0.029640846754 TCL: Step 11800: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 11800 WRITING COORDINATES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART COORDINATES TIMING: 11800 CPU: 159.621, 0.0143078/step Wall: 313.473, 0.0264585/step, 0.0602666 hours remaining, 15372 kB of memory in use. ENERGY: 11800 3407.4949 2498.8641 394.1308 49.2588 -44436.4802 3876.0365 0.0000 0.0000 9790.9198 -24419.7754 290.2427 -24276.3931 -24276.3758 290.8156 409.7330 -1535.7850 125000.0000 -884.5568 -886.0375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11800 WRITING VELOCITIES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 11809 TCL: Recalculating forces at 11810 TCL: Center of mass = 14.8123970208 0.211854667084 -0.453540989838 TCL: atom 1: phi = 0.0353508167756 TCL: Step 11810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11819 TCL: Recalculating forces at 11820 TCL: Center of mass = 14.8227941215 0.212372411181 -0.455780923375 TCL: atom 1: phi = 0.0332514462108 TCL: Step 11820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11829 TCL: Recalculating forces at 11830 TCL: Center of mass = 14.8326431079 0.213208147476 -0.456430430431 TCL: atom 1: phi = 0.0183518268447 TCL: Step 11830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11839 TCL: Recalculating forces at 11840 TCL: Center of mass = 14.8436485983 0.213501274618 -0.45707345689 TCL: atom 1: phi = 0.0133463170646 TCL: Step 11840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11849 TCL: Recalculating forces at 11850 TCL: Center of mass = 14.8570407219 0.215237487237 -0.456577970654 TCL: atom 1: phi = 0.0192972060302 TCL: Step 11850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11859 TCL: Recalculating forces at 11860 TCL: Center of mass = 14.8719257181 0.214951501764 -0.455480236563 TCL: atom 1: phi = 0.0221284732202 TCL: Step 11860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11869 TCL: Recalculating forces at 11870 TCL: Center of mass = 14.8867429373 0.213775504911 -0.454335656074 TCL: atom 1: phi = 0.0264910319848 TCL: Step 11870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11879 TCL: Recalculating forces at 11880 TCL: Center of mass = 14.9002608593 0.212906080226 -0.453490961237 TCL: atom 1: phi = 0.035676061581 TCL: Step 11880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11889 TCL: Recalculating forces at 11890 TCL: Center of mass = 14.9145144777 0.211582848359 -0.452764139005 TCL: atom 1: phi = 0.0414754363613 TCL: Step 11890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11899 TCL: Recalculating forces at 11900 TCL: Center of mass = 14.9294600023 0.210696472421 -0.453398113022 TCL: atom 1: phi = 0.0355642659659 TCL: Step 11900: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 11900 WRITING COORDINATES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART COORDINATES TIMING: 11900 CPU: 161.039, 0.0141778/step Wall: 316.015, 0.0254181/step, 0.0571906 hours remaining, 15372 kB of memory in use. ENERGY: 11900 3374.4564 2452.5371 387.7589 43.5298 -44403.1431 4003.3303 0.0000 0.0000 9694.0034 -24447.5271 287.3697 -24302.8389 -24310.1587 289.5039 721.2763 -1183.0188 125000.0000 -1357.2453 -1356.5077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11900 WRITING VELOCITIES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 11909 TCL: Recalculating forces at 11910 TCL: Center of mass = 14.942430383 0.209496515912 -0.454941334666 TCL: atom 1: phi = 0.0423429346074 TCL: Step 11910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11919 TCL: Recalculating forces at 11920 TCL: Center of mass = 14.9538968143 0.208123262256 -0.45493440111 TCL: atom 1: phi = 0.0549794431962 TCL: Step 11920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11929 TCL: Recalculating forces at 11930 TCL: Center of mass = 14.9641887668 0.206509583644 -0.455857691971 TCL: atom 1: phi = 0.0599503923885 TCL: Step 11930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11939 TCL: Recalculating forces at 11940 TCL: Center of mass = 14.9746776771 0.20398605281 -0.455988466666 TCL: atom 1: phi = 0.0601147742127 TCL: Step 11940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11949 TCL: Recalculating forces at 11950 TCL: Center of mass = 14.9868457279 0.201742021291 -0.45653693392 TCL: atom 1: phi = 0.0642118657153 TCL: Step 11950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11959 TCL: Recalculating forces at 11960 TCL: Center of mass = 14.999125147 0.200221332349 -0.457346200078 TCL: atom 1: phi = 0.0682916476074 TCL: Step 11960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11969 TCL: Recalculating forces at 11970 TCL: Center of mass = 15.0112487603 0.199594029607 -0.457859218554 TCL: atom 1: phi = 0.0723587728034 TCL: Step 11970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11979 TCL: Recalculating forces at 11980 TCL: Center of mass = 15.023464201 0.200670037813 -0.458130364376 TCL: atom 1: phi = 0.0716962395904 TCL: Step 11980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11989 TCL: Recalculating forces at 11990 TCL: Center of mass = 15.0351074233 0.201644130612 -0.459981935433 TCL: atom 1: phi = 0.0689834679275 TCL: Step 11990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 11999 TCL: Recalculating forces at 12000 TCL: Center of mass = 15.0473787338 0.201215908656 -0.462179762733 TCL: atom 1: phi = 0.0733333780699 TCL: Step 12000: Recalculated 305 forces TIMING: 12000 CPU: 162.445, 0.0140679/step Wall: 318.513, 0.0249776/step, 0.0555058 hours remaining, 15372 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 3362.6368 2450.4765 399.0976 38.0721 -44745.2604 4132.5070 0.0000 0.0000 9861.5962 -24500.8741 292.3378 -24358.7389 -24354.8300 290.2479 890.2727 -1133.3533 125000.0000 -708.5317 -713.6952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 12009 TCL: Recalculating forces at 12010 TCL: Center of mass = 15.0599218584 0.200856903659 -0.462843107232 TCL: atom 1: phi = 0.0779521192001 TCL: Step 12010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12019 TCL: Recalculating forces at 12020 TCL: Center of mass = 15.0707304651 0.201574301822 -0.46302146376 TCL: atom 1: phi = 0.0775500779965 TCL: Step 12020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12029 TCL: Recalculating forces at 12030 TCL: Center of mass = 15.0834523662 0.202447930413 -0.461443786312 TCL: atom 1: phi = 0.0758804353367 TCL: Step 12030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12039 TCL: Recalculating forces at 12040 TCL: Center of mass = 15.0954314574 0.203262290504 -0.459370850454 TCL: atom 1: phi = 0.0790616300576 TCL: Step 12040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12049 TCL: Recalculating forces at 12050 TCL: Center of mass = 15.1064579397 0.205833572474 -0.456721921499 TCL: atom 1: phi = 0.0764767127744 TCL: Step 12050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12059 TCL: Recalculating forces at 12060 TCL: Center of mass = 15.1181235855 0.208454715292 -0.455457273661 TCL: atom 1: phi = 0.0732827403813 TCL: Step 12060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12069 TCL: Recalculating forces at 12070 TCL: Center of mass = 15.1299984626 0.210851009965 -0.453806222801 TCL: atom 1: phi = 0.0721567894603 TCL: Step 12070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12079 TCL: Recalculating forces at 12080 TCL: Center of mass = 15.1428290376 0.211057574264 -0.452886980547 TCL: atom 1: phi = 0.074954860681 TCL: Step 12080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12089 TCL: Recalculating forces at 12090 TCL: Center of mass = 15.1557700361 0.211116915343 -0.453011536251 TCL: atom 1: phi = 0.0755515626264 TCL: Step 12090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12099 TCL: Recalculating forces at 12100 TCL: Center of mass = 15.1696684765 0.210851034674 -0.452724953882 TCL: atom 1: phi = 0.0737954126011 TCL: Step 12100: Recalculated 305 forces TIMING: 12100 CPU: 163.846, 0.0140079/step Wall: 321.022, 0.0250915/step, 0.0550618 hours remaining, 15372 kB of memory in use. ENERGY: 12100 3356.0173 2442.3370 380.5030 41.2818 -44650.0764 4176.3257 0.0000 0.0000 9774.7247 -24478.8869 289.7626 -24337.0168 -24331.3524 289.6051 959.2458 -1156.8098 125000.0000 -786.2810 -790.2772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12100 WRITING COORDINATES TO DCD FILE AT STEP 12100 WRITING COORDINATES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 12109 TCL: Recalculating forces at 12110 TCL: Center of mass = 15.1839508515 0.210236238744 -0.454542394163 TCL: atom 1: phi = 0.070095640621 TCL: Step 12110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12119 TCL: Recalculating forces at 12120 TCL: Center of mass = 15.1995987867 0.210487304239 -0.45641140161 TCL: atom 1: phi = 0.0709324556484 TCL: Step 12120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12129 TCL: Recalculating forces at 12130 TCL: Center of mass = 15.2139914539 0.20904747594 -0.458654612214 TCL: atom 1: phi = 0.0768969016107 TCL: Step 12130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12139 TCL: Recalculating forces at 12140 TCL: Center of mass = 15.229771989 0.208816014881 -0.460018567101 TCL: atom 1: phi = 0.0830773435872 TCL: Step 12140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12149 TCL: Recalculating forces at 12150 TCL: Center of mass = 15.2427948192 0.211111732456 -0.459529770508 TCL: atom 1: phi = 0.0853127706055 TCL: Step 12150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12159 TCL: Recalculating forces at 12160 TCL: Center of mass = 15.2542578968 0.212277824069 -0.458563924478 TCL: atom 1: phi = 0.0859190917845 TCL: Step 12160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12169 TCL: Recalculating forces at 12170 TCL: Center of mass = 15.2656752836 0.212876735117 -0.457394186377 TCL: atom 1: phi = 0.0817460519244 TCL: Step 12170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12179 TCL: Recalculating forces at 12180 TCL: Center of mass = 15.2745220256 0.215479864324 -0.455029313377 TCL: atom 1: phi = 0.0750938276012 TCL: Step 12180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12189 TCL: Recalculating forces at 12190 TCL: Center of mass = 15.2855783747 0.215464495652 -0.452241391436 TCL: atom 1: phi = 0.0743973088452 TCL: Step 12190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12199 TCL: Recalculating forces at 12200 TCL: Center of mass = 15.2971350474 0.21442399599 -0.44939089466 TCL: atom 1: phi = 0.0767291965449 TCL: Step 12200: Recalculated 305 forces TIMING: 12200 CPU: 165.252, 0.0140579/step Wall: 323.573, 0.0255078/step, 0.0552669 hours remaining, 15372 kB of memory in use. ENERGY: 12200 3385.1059 2453.1127 388.2198 43.3488 -44825.0296 4284.7166 0.0000 0.0000 9832.1701 -24438.3557 291.4655 -24294.6522 -24293.7589 290.7308 1121.4215 -840.2626 125000.0000 -758.0109 -754.0883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12200 WRITING COORDINATES TO DCD FILE AT STEP 12200 WRITING COORDINATES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 12209 TCL: Recalculating forces at 12210 TCL: Center of mass = 15.3104854002 0.213979217385 -0.446964986015 TCL: atom 1: phi = 0.0775780669369 TCL: Step 12210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12219 TCL: Recalculating forces at 12220 TCL: Center of mass = 15.3245433954 0.212233077583 -0.44575703124 TCL: atom 1: phi = 0.0820327491344 TCL: Step 12220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12229 TCL: Recalculating forces at 12230 TCL: Center of mass = 15.3369997328 0.211275178319 -0.442849659569 TCL: atom 1: phi = 0.0857088880491 TCL: Step 12230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12239 TCL: Recalculating forces at 12240 TCL: Center of mass = 15.3520051301 0.209775580256 -0.439632272718 TCL: atom 1: phi = 0.0897485427504 TCL: Step 12240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12249 TCL: Recalculating forces at 12250 TCL: Center of mass = 15.3678641236 0.210135714009 -0.435412007527 TCL: atom 1: phi = 0.0855987473881 TCL: Step 12250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12259 TCL: Recalculating forces at 12260 TCL: Center of mass = 15.3828039392 0.209613351247 -0.432571058538 TCL: atom 1: phi = 0.0791411788148 TCL: Step 12260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12269 TCL: Recalculating forces at 12270 TCL: Center of mass = 15.3967014847 0.207228981326 -0.430411951689 TCL: atom 1: phi = 0.0773941983418 TCL: Step 12270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12279 TCL: Recalculating forces at 12280 TCL: Center of mass = 15.4111365386 0.205823294045 -0.428145072246 TCL: atom 1: phi = 0.0814952003275 TCL: Step 12280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12289 TCL: Recalculating forces at 12290 TCL: Center of mass = 15.4246728256 0.204203595292 -0.426678585258 TCL: atom 1: phi = 0.0849741976789 TCL: Step 12290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12299 TCL: Recalculating forces at 12300 TCL: Center of mass = 15.4371128428 0.204388670958 -0.424439962773 TCL: atom 1: phi = 0.081409902767 TCL: Step 12300: Recalculated 305 forces TIMING: 12300 CPU: 166.675, 0.0142278/step Wall: 326.361, 0.0278805/step, 0.0596334 hours remaining, 15372 kB of memory in use. ENERGY: 12300 3422.3265 2456.3949 383.3560 41.0997 -44635.2943 4087.5497 0.0000 0.0000 9820.7831 -24423.7843 291.1280 -24279.1586 -24283.4623 291.4583 825.7148 -1200.5781 125000.0000 -828.8532 -827.0496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12300 WRITING COORDINATES TO DCD FILE AT STEP 12300 WRITING COORDINATES TO RESTART FILE AT STEP 12300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12300 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 12309 TCL: Recalculating forces at 12310 TCL: Center of mass = 15.4494946852 0.205912689552 -0.421895827971 TCL: atom 1: phi = 0.0758721095532 TCL: Step 12310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12319 TCL: Recalculating forces at 12320 TCL: Center of mass = 15.4607506067 0.207568087424 -0.417511364366 TCL: atom 1: phi = 0.0766217895581 TCL: Step 12320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12329 TCL: Recalculating forces at 12330 TCL: Center of mass = 15.4722170714 0.208385463673 -0.413430794754 TCL: atom 1: phi = 0.076604600369 TCL: Step 12330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12339 TCL: Recalculating forces at 12340 TCL: Center of mass = 15.48308838 0.210431296347 -0.409412757886 TCL: atom 1: phi = 0.079107823567 TCL: Step 12340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12349 TCL: Recalculating forces at 12350 TCL: Center of mass = 15.4942105738 0.210907311059 -0.406009697512 TCL: atom 1: phi = 0.0880160569953 TCL: Step 12350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12359 TCL: Recalculating forces at 12360 TCL: Center of mass = 15.5052445386 0.211151163234 -0.403958964709 TCL: atom 1: phi = 0.0978432724908 TCL: Step 12360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12369 TCL: Recalculating forces at 12370 TCL: Center of mass = 15.5158272669 0.212190101283 -0.400682065396 TCL: atom 1: phi = 0.0961204588603 TCL: Step 12370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12379 TCL: Recalculating forces at 12380 TCL: Center of mass = 15.5262554112 0.214110782949 -0.399668735646 TCL: atom 1: phi = 0.0820948322855 TCL: Step 12380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12389 TCL: Recalculating forces at 12390 TCL: Center of mass = 15.5356394405 0.215708037983 -0.399010277582 TCL: atom 1: phi = 0.0714844260706 TCL: Step 12390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12399 LDB: LOAD: AVG 1.45503 MAX 1.62985 MSGS: TOTAL 92 MAXC 8 MAXP 13 None LDB: LOAD: AVG 1.45503 MAX 1.48411 MSGS: TOTAL 92 MAXC 8 MAXP 13 Refine TCL: Recalculating forces at 12400 TCL: Center of mass = 15.5449278184 0.216718712905 -0.399148310583 TCL: atom 1: phi = 0.0641382418911 TCL: Step 12400: Recalculated 305 forces TIMING: 12400 CPU: 168.128, 0.0145378/step Wall: 329.502, 0.03141/step, 0.06631 hours remaining, 15372 kB of memory in use. ENERGY: 12400 3409.8568 2508.6110 389.2389 35.3550 -44642.2697 4037.7101 0.0000 0.0000 9807.5928 -24453.9049 290.7370 -24312.4233 -24304.8347 290.2424 709.3087 -1471.0125 125000.0000 -927.5008 -924.6297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12400 WRITING COORDINATES TO DCD FILE AT STEP 12400 WRITING COORDINATES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 12409 TCL: Recalculating forces at 12410 TCL: Center of mass = 15.5531611508 0.217915390444 -0.399065355407 TCL: atom 1: phi = 0.062606348476 TCL: Step 12410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12419 TCL: Recalculating forces at 12420 TCL: Center of mass = 15.5611159695 0.218614499293 -0.39741668023 TCL: atom 1: phi = 0.0690316331105 TCL: Step 12420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12429 TCL: Recalculating forces at 12430 TCL: Center of mass = 15.5699444457 0.217641518035 -0.397857166238 TCL: atom 1: phi = 0.0691650371482 TCL: Step 12430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12439 TCL: Recalculating forces at 12440 TCL: Center of mass = 15.5801953231 0.216353822548 -0.396771802932 TCL: atom 1: phi = 0.059603608477 TCL: Step 12440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12449 TCL: Recalculating forces at 12450 TCL: Center of mass = 15.5924349471 0.21661189483 -0.394472784609 TCL: atom 1: phi = 0.052419016959 TCL: Step 12450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12459 TCL: Recalculating forces at 12460 TCL: Center of mass = 15.6055997006 0.21623013133 -0.392700822414 TCL: atom 1: phi = 0.0567535534762 TCL: Step 12460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12469 TCL: Recalculating forces at 12470 TCL: Center of mass = 15.6209927308 0.215668180722 -0.391642611538 TCL: atom 1: phi = 0.0676236528051 TCL: Step 12470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12479 TCL: Recalculating forces at 12480 TCL: Center of mass = 15.6380758984 0.216299082055 -0.391874996198 TCL: atom 1: phi = 0.0768639968503 TCL: Step 12480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12489 TCL: Recalculating forces at 12490 TCL: Center of mass = 15.6526848409 0.218332388017 -0.391374017677 TCL: atom 1: phi = 0.0843593761827 TCL: Step 12490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12499 TCL: Recalculating forces at 12500 TCL: Center of mass = 15.6665242372 0.219580445964 -0.393059048626 TCL: atom 1: phi = 0.0748659602365 TCL: Step 12500: Recalculated 305 forces TIMING: 12500 CPU: 169.539, 0.0141078/step Wall: 332.224, 0.0272161/step, 0.0567002 hours remaining, 15372 kB of memory in use. ENERGY: 12500 3391.7255 2398.8033 383.9760 37.1647 -44613.2246 4130.1265 0.0000 0.0000 9811.8976 -24459.5311 290.8646 -24317.0762 -24313.3996 290.7912 1116.8861 -995.2386 125000.0000 -976.8444 -981.7590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 12509 TCL: Recalculating forces at 12510 TCL: Center of mass = 15.6783386468 0.222581816512 -0.394902820145 TCL: atom 1: phi = 0.067069770843 TCL: Step 12510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12519 TCL: Recalculating forces at 12520 TCL: Center of mass = 15.6894756116 0.22402255244 -0.395681093594 TCL: atom 1: phi = 0.0648821388891 TCL: Step 12520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12529 TCL: Recalculating forces at 12530 TCL: Center of mass = 15.699157114 0.223057684081 -0.395708519775 TCL: atom 1: phi = 0.0630655310527 TCL: Step 12530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12539 TCL: Recalculating forces at 12540 TCL: Center of mass = 15.707960322 0.222944154704 -0.395093038486 TCL: atom 1: phi = 0.0633772894728 TCL: Step 12540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12549 TCL: Recalculating forces at 12550 TCL: Center of mass = 15.7174994824 0.219538542927 -0.394999944991 TCL: atom 1: phi = 0.0753605912696 TCL: Step 12550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12559 TCL: Recalculating forces at 12560 TCL: Center of mass = 15.7269457274 0.214718868929 -0.394581304038 TCL: atom 1: phi = 0.080075943906 TCL: Step 12560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12569 TCL: Recalculating forces at 12570 TCL: Center of mass = 15.7366136106 0.209174496164 -0.39468880109 TCL: atom 1: phi = 0.0768854969174 TCL: Step 12570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12579 TCL: Recalculating forces at 12580 TCL: Center of mass = 15.7454682324 0.204891437512 -0.393060289485 TCL: atom 1: phi = 0.0704133691799 TCL: Step 12580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12589 TCL: Recalculating forces at 12590 TCL: Center of mass = 15.7556053013 0.201834711887 -0.391636186654 TCL: atom 1: phi = 0.0723787058604 TCL: Step 12590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12599 TCL: Recalculating forces at 12600 TCL: Center of mass = 15.7661441701 0.200384394511 -0.390390645594 TCL: atom 1: phi = 0.0732983806604 TCL: Step 12600: Recalculated 305 forces TIMING: 12600 CPU: 170.92, 0.0138079/step Wall: 334.861, 0.0263744/step, 0.0542141 hours remaining, 15372 kB of memory in use. ENERGY: 12600 3384.7060 2478.4003 400.6166 43.7432 -44619.6313 4055.3715 0.0000 0.0000 9821.0892 -24435.7045 291.1370 -24292.6444 -24291.1212 289.1354 957.9317 -1080.0671 125000.0000 -828.5411 -824.9972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12600 WRITING COORDINATES TO DCD FILE AT STEP 12600 WRITING COORDINATES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 12609 TCL: Recalculating forces at 12610 TCL: Center of mass = 15.7789496987 0.200481670248 -0.389787926143 TCL: atom 1: phi = 0.0822486859793 TCL: Step 12610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12619 TCL: Recalculating forces at 12620 TCL: Center of mass = 15.7933699434 0.201102629524 -0.38982547283 TCL: atom 1: phi = 0.0910457741674 TCL: Step 12620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12629 TCL: Recalculating forces at 12630 TCL: Center of mass = 15.8087800429 0.202255097198 -0.389944419549 TCL: atom 1: phi = 0.0967762732618 TCL: Step 12630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12639 TCL: Recalculating forces at 12640 TCL: Center of mass = 15.8250441276 0.203013776604 -0.389934983174 TCL: atom 1: phi = 0.0979264423721 TCL: Step 12640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12649 TCL: Recalculating forces at 12650 TCL: Center of mass = 15.8423197517 0.202965608235 -0.388150623686 TCL: atom 1: phi = 0.1000268127 TCL: Step 12650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12659 TCL: Recalculating forces at 12660 TCL: Center of mass = 15.8594316619 0.202274135021 -0.386205326171 TCL: atom 1: phi = 0.0942499869386 TCL: Step 12660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12669 TCL: Recalculating forces at 12670 TCL: Center of mass = 15.8749331342 0.202882472995 -0.382660519161 TCL: atom 1: phi = 0.0937122073583 TCL: Step 12670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12679 TCL: Recalculating forces at 12680 TCL: Center of mass = 15.8894772982 0.20578132293 -0.37858646295 TCL: atom 1: phi = 0.0916065909486 TCL: Step 12680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12689 TCL: Recalculating forces at 12690 TCL: Center of mass = 15.9035934629 0.209673140041 -0.375221056549 TCL: atom 1: phi = 0.0925995331523 TCL: Step 12690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12699 TCL: Recalculating forces at 12700 TCL: Center of mass = 15.9165875012 0.212063092345 -0.371721641477 TCL: atom 1: phi = 0.0871287109319 TCL: Step 12700: Recalculated 305 forces TIMING: 12700 CPU: 172.317, 0.0139679/step Wall: 337.481, 0.0262015/step, 0.0531308 hours remaining, 15372 kB of memory in use. ENERGY: 12700 3372.3853 2486.8040 404.0815 41.5297 -44447.0066 3983.8855 0.0000 0.0000 9725.8345 -24432.4861 288.3133 -24289.9213 -24287.0010 289.4277 453.3016 -1279.9801 125000.0000 -1127.5585 -1133.1318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12700 WRITING COORDINATES TO DCD FILE AT STEP 12700 WRITING COORDINATES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 12709 TCL: Recalculating forces at 12710 TCL: Center of mass = 15.9281737954 0.216339815059 -0.368304550283 TCL: atom 1: phi = 0.0811458951705 TCL: Step 12710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12719 TCL: Recalculating forces at 12720 TCL: Center of mass = 15.9396637425 0.219453086081 -0.3662873142 TCL: atom 1: phi = 0.0787753207829 TCL: Step 12720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12729 TCL: Recalculating forces at 12730 TCL: Center of mass = 15.9516495034 0.222735027634 -0.366847786332 TCL: atom 1: phi = 0.0797178892454 TCL: Step 12730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12739 TCL: Recalculating forces at 12740 TCL: Center of mass = 15.9631005861 0.224892799581 -0.367807669843 TCL: atom 1: phi = 0.0882638909448 TCL: Step 12740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12749 TCL: Recalculating forces at 12750 TCL: Center of mass = 15.9747077163 0.224985629863 -0.368161949011 TCL: atom 1: phi = 0.0983441765908 TCL: Step 12750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12759 TCL: Recalculating forces at 12760 TCL: Center of mass = 15.9881518589 0.225609816454 -0.368745154618 TCL: atom 1: phi = 0.10579184971 TCL: Step 12760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12769 TCL: Recalculating forces at 12770 TCL: Center of mass = 16.0025435319 0.225472990469 -0.368370172399 TCL: atom 1: phi = 0.106839347801 TCL: Step 12770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12779 TCL: Recalculating forces at 12780 TCL: Center of mass = 16.0170466401 0.225784650879 -0.368668081981 TCL: atom 1: phi = 0.110264593181 TCL: Step 12780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12789 TCL: Recalculating forces at 12790 TCL: Center of mass = 16.031671573 0.224605913539 -0.367752004965 TCL: atom 1: phi = 0.115655121457 TCL: Step 12790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12799 TCL: Recalculating forces at 12800 TCL: Center of mass = 16.0464301819 0.223732920047 -0.365444823248 TCL: atom 1: phi = 0.118582943022 TCL: Step 12800: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 12800 WRITING COORDINATES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART COORDINATES TIMING: 12800 CPU: 173.707, 0.0138979/step Wall: 340.1, 0.0261886/step, 0.0523773 hours remaining, 15372 kB of memory in use. ENERGY: 12800 3458.7274 2504.8218 378.8288 37.4301 -44788.9338 4173.7388 0.0000 0.0000 9863.4835 -24371.9034 292.3938 -24226.7696 -24234.1346 290.9499 654.6421 -1040.9440 125000.0000 -872.6930 -865.2515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12800 WRITING VELOCITIES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 12809 TCL: Recalculating forces at 12810 TCL: Center of mass = 16.0602227657 0.222881384444 -0.366243513031 TCL: atom 1: phi = 0.111983167888 TCL: Step 12810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12819 TCL: Recalculating forces at 12820 TCL: Center of mass = 16.0723250877 0.219325370139 -0.368234308698 TCL: atom 1: phi = 0.116536865347 TCL: Step 12820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12829 TCL: Recalculating forces at 12830 TCL: Center of mass = 16.0833147692 0.214084882442 -0.371290442381 TCL: atom 1: phi = 0.123392851721 TCL: Step 12830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12839 TCL: Recalculating forces at 12840 TCL: Center of mass = 16.0949778606 0.209854110204 -0.373670218719 TCL: atom 1: phi = 0.128256590504 TCL: Step 12840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12849 TCL: Recalculating forces at 12850 TCL: Center of mass = 16.106552289 0.206438804853 -0.376425033554 TCL: atom 1: phi = 0.124419372599 TCL: Step 12850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12859 TCL: Recalculating forces at 12860 TCL: Center of mass = 16.1191585999 0.202649911476 -0.379850271163 TCL: atom 1: phi = 0.122671159403 TCL: Step 12860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12869 TCL: Recalculating forces at 12870 TCL: Center of mass = 16.1326682855 0.200913712096 -0.380513719958 TCL: atom 1: phi = 0.115581149647 TCL: Step 12870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12879 TCL: Recalculating forces at 12880 TCL: Center of mass = 16.1468771371 0.200698217072 -0.378728093455 TCL: atom 1: phi = 0.100427797735 TCL: Step 12880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12889 TCL: Recalculating forces at 12890 TCL: Center of mass = 16.1608441208 0.200951909992 -0.374627975205 TCL: atom 1: phi = 0.0875866483553 TCL: Step 12890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12899 TCL: Recalculating forces at 12900 TCL: Center of mass = 16.1742416951 0.202928087983 -0.370452599212 TCL: atom 1: phi = 0.0829536581744 TCL: Step 12900: Recalculated 305 forces TIMING: 12900 CPU: 175.138, 0.0143178/step Wall: 342.575, 0.0247527/step, 0.0488179 hours remaining, 15372 kB of memory in use. ENERGY: 12900 3425.0610 2458.3983 386.3030 40.4553 -44814.2180 4211.1477 0.0000 0.0000 9892.0138 -24400.8390 293.2395 -24257.8060 -24253.8190 292.6754 1277.7384 -742.3140 125000.0000 -533.9610 -534.5105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12900 WRITING COORDINATES TO DCD FILE AT STEP 12900 WRITING COORDINATES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 12909 TCL: Recalculating forces at 12910 TCL: Center of mass = 16.188242188 0.204397827016 -0.366874429194 TCL: atom 1: phi = 0.0747291348512 TCL: Step 12910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12919 TCL: Recalculating forces at 12920 TCL: Center of mass = 16.2017987484 0.204250953307 -0.36456262625 TCL: atom 1: phi = 0.0685680751485 TCL: Step 12920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12929 TCL: Recalculating forces at 12930 TCL: Center of mass = 16.2149318463 0.205070697365 -0.362912247819 TCL: atom 1: phi = 0.0693933600672 TCL: Step 12930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12939 TCL: Recalculating forces at 12940 TCL: Center of mass = 16.2272223548 0.205479786585 -0.361599419091 TCL: atom 1: phi = 0.0671779029897 TCL: Step 12940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12949 TCL: Recalculating forces at 12950 TCL: Center of mass = 16.2383652764 0.205608283046 -0.360072145635 TCL: atom 1: phi = 0.0683710936316 TCL: Step 12950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12959 TCL: Recalculating forces at 12960 TCL: Center of mass = 16.2506435637 0.205429987383 -0.358531970463 TCL: atom 1: phi = 0.0802320605202 TCL: Step 12960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12969 TCL: Recalculating forces at 12970 TCL: Center of mass = 16.2629879658 0.205172758487 -0.356698202817 TCL: atom 1: phi = 0.0869309720808 TCL: Step 12970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12979 TCL: Recalculating forces at 12980 TCL: Center of mass = 16.2754146552 0.2055078353 -0.354695779037 TCL: atom 1: phi = 0.0880083081841 TCL: Step 12980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12989 TCL: Recalculating forces at 12990 TCL: Center of mass = 16.2888361845 0.205935600304 -0.352624890031 TCL: atom 1: phi = 0.0958668984584 TCL: Step 12990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 12999 TCL: Recalculating forces at 13000 TCL: Center of mass = 16.301229077 0.204701853805 -0.350567564942 TCL: atom 1: phi = 0.0939821819781 TCL: Step 13000: Recalculated 305 forces TIMING: 13000 CPU: 176.527, 0.0138879/step Wall: 345.068, 0.0249259/step, 0.048467 hours remaining, 15372 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13000 3384.7667 2535.9636 397.2393 43.7851 -44758.2016 4171.8369 0.0000 0.0000 9765.4029 -24459.2071 289.4863 -24317.5455 -24308.0129 290.2301 1138.3349 -937.6834 125000.0000 -616.8772 -617.4279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 13009 TCL: Recalculating forces at 13010 TCL: Center of mass = 16.3134712644 0.202969079306 -0.348933336384 TCL: atom 1: phi = 0.0908204453466 TCL: Step 13010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13019 TCL: Recalculating forces at 13020 TCL: Center of mass = 16.3252654114 0.201525144577 -0.346711071225 TCL: atom 1: phi = 0.0960190761985 TCL: Step 13020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13029 TCL: Recalculating forces at 13030 TCL: Center of mass = 16.3368619256 0.19908402796 -0.344645498137 TCL: atom 1: phi = 0.105112444081 TCL: Step 13030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13039 TCL: Recalculating forces at 13040 TCL: Center of mass = 16.3495103279 0.197641469472 -0.345093279399 TCL: atom 1: phi = 0.108685563249 TCL: Step 13040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13049 TCL: Recalculating forces at 13050 TCL: Center of mass = 16.3613978512 0.19529887693 -0.347467727374 TCL: atom 1: phi = 0.110307022874 TCL: Step 13050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13059 TCL: Recalculating forces at 13060 TCL: Center of mass = 16.3732962468 0.193994373829 -0.34965319781 TCL: atom 1: phi = 0.10697513322 TCL: Step 13060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13069 TCL: Recalculating forces at 13070 TCL: Center of mass = 16.3861480833 0.193268061849 -0.352594556949 TCL: atom 1: phi = 0.104541551706 TCL: Step 13070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13079 TCL: Recalculating forces at 13080 TCL: Center of mass = 16.3995278521 0.191746528312 -0.355719992344 TCL: atom 1: phi = 0.0957354714436 TCL: Step 13080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13089 TCL: Recalculating forces at 13090 TCL: Center of mass = 16.4123378248 0.18999036749 -0.358562394912 TCL: atom 1: phi = 0.0953137579806 TCL: Step 13090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13099 TCL: Recalculating forces at 13100 TCL: Center of mass = 16.4257540182 0.187225193289 -0.36201199762 TCL: atom 1: phi = 0.0967241113767 TCL: Step 13100: Recalculated 305 forces TIMING: 13100 CPU: 177.919, 0.0139179/step Wall: 347.612, 0.025437/step, 0.0487542 hours remaining, 15372 kB of memory in use. ENERGY: 13100 3401.0449 2510.7603 398.8342 36.9297 -44753.8663 4126.5367 0.0000 0.0000 9808.9739 -24470.7866 290.7779 -24326.8121 -24326.8408 289.3575 1277.9894 -1077.4394 125000.0000 -760.1223 -759.9019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13100 WRITING COORDINATES TO DCD FILE AT STEP 13100 WRITING COORDINATES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 13109 TCL: Recalculating forces at 13110 TCL: Center of mass = 16.440016183 0.185336007523 -0.364403427127 TCL: atom 1: phi = 0.092035471592 TCL: Step 13110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13119 TCL: Recalculating forces at 13120 TCL: Center of mass = 16.4542059182 0.183760965862 -0.366036147195 TCL: atom 1: phi = 0.0924756347535 TCL: Step 13120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13129 TCL: Recalculating forces at 13130 TCL: Center of mass = 16.4676390854 0.181898588068 -0.367708511074 TCL: atom 1: phi = 0.0852525430553 TCL: Step 13130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13139 TCL: Recalculating forces at 13140 TCL: Center of mass = 16.4803709899 0.17950898933 -0.370001883727 TCL: atom 1: phi = 0.0761034960291 TCL: Step 13140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13149 TCL: Recalculating forces at 13150 TCL: Center of mass = 16.4946162851 0.177507050562 -0.370360734217 TCL: atom 1: phi = 0.0727453689277 TCL: Step 13150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13159 TCL: Recalculating forces at 13160 TCL: Center of mass = 16.5076572781 0.175694521794 -0.368978952451 TCL: atom 1: phi = 0.0772506827588 TCL: Step 13160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13169 TCL: Recalculating forces at 13170 TCL: Center of mass = 16.5194861778 0.172084752174 -0.367472917676 TCL: atom 1: phi = 0.0754430648603 TCL: Step 13170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13179 TCL: Recalculating forces at 13180 TCL: Center of mass = 16.5330701401 0.168411248834 -0.368642431509 TCL: atom 1: phi = 0.0800464053702 TCL: Step 13180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13189 TCL: Recalculating forces at 13190 TCL: Center of mass = 16.5463455871 0.165496066226 -0.36924106272 TCL: atom 1: phi = 0.0787195162699 TCL: Step 13190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13199 TCL: Recalculating forces at 13200 TCL: Center of mass = 16.5596845848 0.163479823821 -0.369927112195 TCL: atom 1: phi = 0.0898601176418 TCL: Step 13200: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 13200 WRITING COORDINATES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART COORDINATES TIMING: 13200 CPU: 179.316, 0.0139679/step Wall: 350.218, 0.026065/step, 0.0492338 hours remaining, 15372 kB of memory in use. ENERGY: 13200 3408.8806 2499.3389 408.1530 39.5191 -44832.3950 4211.5757 0.0000 0.0000 9781.4998 -24483.4279 289.9635 -24338.3506 -24341.4665 290.3913 1349.6003 -869.1616 125000.0000 -663.7584 -659.5915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13200 WRITING VELOCITIES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 13209 TCL: Recalculating forces at 13210 TCL: Center of mass = 16.5736044486 0.161034557933 -0.370583370285 TCL: atom 1: phi = 0.0919283444437 TCL: Step 13210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13219 TCL: Recalculating forces at 13220 TCL: Center of mass = 16.5867969343 0.159324171513 -0.369534226784 TCL: atom 1: phi = 0.0906294180103 TCL: Step 13220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13229 TCL: Recalculating forces at 13230 TCL: Center of mass = 16.5990718716 0.157784102959 -0.371811843654 TCL: atom 1: phi = 0.0861905664102 TCL: Step 13230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13239 TCL: Recalculating forces at 13240 TCL: Center of mass = 16.6113520041 0.156414844115 -0.37383581297 TCL: atom 1: phi = 0.0895602422786 TCL: Step 13240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13249 TCL: Recalculating forces at 13250 TCL: Center of mass = 16.622468117 0.154749046353 -0.376765005839 TCL: atom 1: phi = 0.0734368736399 TCL: Step 13250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13259 TCL: Recalculating forces at 13260 TCL: Center of mass = 16.6317834713 0.152139784758 -0.379011762786 TCL: atom 1: phi = 0.0670875234314 TCL: Step 13260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13269 TCL: Recalculating forces at 13270 TCL: Center of mass = 16.6408623986 0.14759287634 -0.382678788459 TCL: atom 1: phi = 0.0689121748536 TCL: Step 13270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13279 TCL: Recalculating forces at 13280 TCL: Center of mass = 16.6520560441 0.142955591557 -0.386658093574 TCL: atom 1: phi = 0.0700532222586 TCL: Step 13280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13289 TCL: Recalculating forces at 13290 TCL: Center of mass = 16.6652850833 0.140013383663 -0.388548727815 TCL: atom 1: phi = 0.0680616137671 TCL: Step 13290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13299 TCL: Recalculating forces at 13300 TCL: Center of mass = 16.67870809 0.137375879258 -0.390240636669 TCL: atom 1: phi = 0.0748512989751 TCL: Step 13300: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 13300 WRITING COORDINATES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART COORDINATES TIMING: 13300 CPU: 180.695, 0.0137879/step Wall: 352.717, 0.0249854/step, 0.0465007 hours remaining, 15372 kB of memory in use. ENERGY: 13300 3356.2776 2514.8351 384.1597 37.6050 -44671.9085 4026.4442 0.0000 0.0000 9836.9032 -24515.6838 291.6058 -24372.8215 -24368.2944 292.1751 1159.3407 -1093.6591 125000.0000 -820.6659 -822.5087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13300 WRITING VELOCITIES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 13309 TCL: Recalculating forces at 13310 TCL: Center of mass = 16.6910545906 0.133716025726 -0.391325047158 TCL: atom 1: phi = 0.0794828353633 TCL: Step 13310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13319 TCL: Recalculating forces at 13320 TCL: Center of mass = 16.7046583088 0.129084276214 -0.392316123958 TCL: atom 1: phi = 0.077008332615 TCL: Step 13320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13329 TCL: Recalculating forces at 13330 TCL: Center of mass = 16.7190889853 0.124893198972 -0.390773963088 TCL: atom 1: phi = 0.0807514020828 TCL: Step 13330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13339 TCL: Recalculating forces at 13340 TCL: Center of mass = 16.7320505343 0.121607580648 -0.388960619936 TCL: atom 1: phi = 0.0852096575136 TCL: Step 13340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13349 TCL: Recalculating forces at 13350 TCL: Center of mass = 16.7456690476 0.120026985197 -0.385414241948 TCL: atom 1: phi = 0.0850073566207 TCL: Step 13350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13359 TCL: Recalculating forces at 13360 TCL: Center of mass = 16.7586475492 0.118544272795 -0.384431324839 TCL: atom 1: phi = 0.0860035369807 TCL: Step 13360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13369 TCL: Recalculating forces at 13370 TCL: Center of mass = 16.7728199429 0.116683630442 -0.384699911124 TCL: atom 1: phi = 0.0941372409028 TCL: Step 13370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13379 TCL: Recalculating forces at 13380 TCL: Center of mass = 16.7863180189 0.115427951976 -0.383914190977 TCL: atom 1: phi = 0.0944536563477 TCL: Step 13380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13389 TCL: Recalculating forces at 13390 TCL: Center of mass = 16.8007439678 0.113127016135 -0.384856368112 TCL: atom 1: phi = 0.10005945554 TCL: Step 13390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13399 TCL: Recalculating forces at 13400 TCL: Center of mass = 16.8157725594 0.110678374808 -0.385880066553 TCL: atom 1: phi = 0.105641717795 TCL: Step 13400: Recalculated 305 forces TIMING: 13400 CPU: 182.074, 0.0137979/step Wall: 355.214, 0.0249745/step, 0.0457866 hours remaining, 15372 kB of memory in use. ENERGY: 13400 3353.5958 2466.5549 394.4555 42.3807 -44622.9099 4079.3903 0.0000 0.0000 9804.5329 -24481.9998 290.6462 -24337.5548 -24340.6896 290.3884 1025.3042 -1298.7358 125000.0000 -949.5461 -950.6964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13400 WRITING COORDINATES TO DCD FILE AT STEP 13400 WRITING COORDINATES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 13409 TCL: Recalculating forces at 13410 TCL: Center of mass = 16.8322727938 0.109116071743 -0.387416801139 TCL: atom 1: phi = 0.111148467722 TCL: Step 13410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13419 TCL: Recalculating forces at 13420 TCL: Center of mass = 16.8484030895 0.107349821919 -0.387885131318 TCL: atom 1: phi = 0.115682586074 TCL: Step 13420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13429 TCL: Recalculating forces at 13430 TCL: Center of mass = 16.8621559596 0.105066991829 -0.389691702895 TCL: atom 1: phi = 0.118404191143 TCL: Step 13430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13439 TCL: Recalculating forces at 13440 TCL: Center of mass = 16.876376142 0.102376340167 -0.39138538216 TCL: atom 1: phi = 0.111505448242 TCL: Step 13440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13449 TCL: Recalculating forces at 13450 TCL: Center of mass = 16.8904239337 0.0979481114962 -0.393379644415 TCL: atom 1: phi = 0.108422537303 TCL: Step 13450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13459 TCL: Recalculating forces at 13460 TCL: Center of mass = 16.9050436661 0.0922556531128 -0.397499408912 TCL: atom 1: phi = 0.107720075499 TCL: Step 13460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13469 TCL: Recalculating forces at 13470 TCL: Center of mass = 16.919498052 0.0872115330717 -0.401167460759 TCL: atom 1: phi = 0.112645725083 TCL: Step 13470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13479 TCL: Recalculating forces at 13480 TCL: Center of mass = 16.9347384074 0.0826679508422 -0.404785709668 TCL: atom 1: phi = 0.126355347166 TCL: Step 13480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13489 TCL: Recalculating forces at 13490 TCL: Center of mass = 16.9508198758 0.0792928865882 -0.408241857001 TCL: atom 1: phi = 0.13264858076 TCL: Step 13490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13499 TCL: Recalculating forces at 13500 TCL: Center of mass = 16.965082892 0.0770603729271 -0.411463677064 TCL: atom 1: phi = 0.137917300664 TCL: Step 13500: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES TIMING: 13500 CPU: 183.463, 0.0138879/step Wall: 357.797, 0.0258278/step, 0.0466336 hours remaining, 15372 kB of memory in use. ENERGY: 13500 3346.9646 2396.8331 407.4674 49.8207 -44562.0292 3992.5496 0.0000 0.0000 9887.0509 -24481.3428 293.0924 -24337.1427 -24338.6825 291.1307 924.4297 -1442.4436 125000.0000 -777.4370 -778.2225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 13509 TCL: Recalculating forces at 13510 TCL: Center of mass = 16.9789786776 0.0750700132239 -0.412764692347 TCL: atom 1: phi = 0.13506593319 TCL: Step 13510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13519 TCL: Recalculating forces at 13520 TCL: Center of mass = 16.9920920662 0.0742162198079 -0.415302658757 TCL: atom 1: phi = 0.126803127597 TCL: Step 13520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13529 TCL: Recalculating forces at 13530 TCL: Center of mass = 17.0063611421 0.0753254466882 -0.418800124533 TCL: atom 1: phi = 0.114169850275 TCL: Step 13530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13539 TCL: Recalculating forces at 13540 TCL: Center of mass = 17.0222687742 0.0754627616411 -0.421723716307 TCL: atom 1: phi = 0.116626372272 TCL: Step 13540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13549 TCL: Recalculating forces at 13550 TCL: Center of mass = 17.038242036 0.0749767636606 -0.42359972374 TCL: atom 1: phi = 0.110280554764 TCL: Step 13550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13559 TCL: Recalculating forces at 13560 TCL: Center of mass = 17.0543624121 0.0737660540742 -0.426947515671 TCL: atom 1: phi = 0.107403993379 TCL: Step 13560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13569 TCL: Recalculating forces at 13570 TCL: Center of mass = 17.0709587525 0.0727496325446 -0.429772087861 TCL: atom 1: phi = 0.106138676881 TCL: Step 13570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13579 TCL: Recalculating forces at 13580 TCL: Center of mass = 17.0878414188 0.0713603370372 -0.432242232475 TCL: atom 1: phi = 0.112017792546 TCL: Step 13580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13589 TCL: Recalculating forces at 13590 TCL: Center of mass = 17.103870797 0.0675258972115 -0.433740738749 TCL: atom 1: phi = 0.108436692392 TCL: Step 13590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13599 TCL: Recalculating forces at 13600 TCL: Center of mass = 17.118189249 0.0652553551881 -0.4355876579 TCL: atom 1: phi = 0.108129232837 TCL: Step 13600: Recalculated 305 forces TIMING: 13600 CPU: 184.851, 0.0138779/step Wall: 360.352, 0.025553/step, 0.0454275 hours remaining, 15372 kB of memory in use. ENERGY: 13600 3291.3116 2476.5585 412.2312 42.5921 -44621.3761 4107.6559 0.0000 0.0000 9806.3597 -24484.6671 290.7004 -24339.4238 -24344.6503 290.0533 1513.4366 -1067.8478 125000.0000 -905.8784 -908.9644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13600 WRITING COORDINATES TO DCD FILE AT STEP 13600 WRITING COORDINATES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 13609 TCL: Recalculating forces at 13610 TCL: Center of mass = 17.1338131025 0.0625945436799 -0.438368405208 TCL: atom 1: phi = 0.109574074162 TCL: Step 13610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13619 TCL: Recalculating forces at 13620 TCL: Center of mass = 17.1486578534 0.0591730883639 -0.441215830712 TCL: atom 1: phi = 0.113217725718 TCL: Step 13620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13629 TCL: Recalculating forces at 13630 TCL: Center of mass = 17.1642015218 0.0578370854777 -0.443419787324 TCL: atom 1: phi = 0.109801898675 TCL: Step 13630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13639 TCL: Recalculating forces at 13640 TCL: Center of mass = 17.1801298267 0.0557185346682 -0.443582665263 TCL: atom 1: phi = 0.104514207648 TCL: Step 13640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13649 TCL: Recalculating forces at 13650 TCL: Center of mass = 17.1956304355 0.0550407593919 -0.445517836898 TCL: atom 1: phi = 0.101386020825 TCL: Step 13650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13659 TCL: Recalculating forces at 13660 TCL: Center of mass = 17.2110608849 0.054611193095 -0.448768753209 TCL: atom 1: phi = 0.104672487653 TCL: Step 13660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13669 TCL: Recalculating forces at 13670 TCL: Center of mass = 17.2281022236 0.0524683356458 -0.452173104718 TCL: atom 1: phi = 0.113202515239 TCL: Step 13670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13679 TCL: Recalculating forces at 13680 TCL: Center of mass = 17.2454710037 0.0508141800447 -0.4545151001 TCL: atom 1: phi = 0.112823555735 TCL: Step 13680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13689 TCL: Recalculating forces at 13690 TCL: Center of mass = 17.2610465684 0.0506799398794 -0.45667096737 TCL: atom 1: phi = 0.122823899405 TCL: Step 13690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13699 TCL: Recalculating forces at 13700 TCL: Center of mass = 17.2772692171 0.052555747144 -0.458907942859 TCL: atom 1: phi = 0.135131702595 TCL: Step 13700: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 13700 WRITING COORDINATES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART COORDINATES TIMING: 13700 CPU: 186.252, 0.0140079/step Wall: 363.04, 0.0268761/step, 0.0470332 hours remaining, 15372 kB of memory in use. ENERGY: 13700 3371.1867 2431.7902 387.5869 37.5703 -44527.0578 4061.5139 0.0000 0.0000 9747.3484 -24490.0613 288.9511 -24344.1277 -24351.6831 289.5384 1346.9054 -1240.4588 125000.0000 -732.8795 -733.0399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13700 WRITING VELOCITIES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 13709 TCL: Recalculating forces at 13710 TCL: Center of mass = 17.2932888108 0.0528105449668 -0.459908564309 TCL: atom 1: phi = 0.137091765987 TCL: Step 13710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13719 TCL: Recalculating forces at 13720 TCL: Center of mass = 17.3084376756 0.0525684816601 -0.461198371595 TCL: atom 1: phi = 0.131471242608 TCL: Step 13720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13729 TCL: Recalculating forces at 13730 TCL: Center of mass = 17.3224809485 0.0521475381036 -0.460523730241 TCL: atom 1: phi = 0.134667169958 TCL: Step 13730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13739 TCL: Recalculating forces at 13740 TCL: Center of mass = 17.3361904743 0.0529628853797 -0.460437484377 TCL: atom 1: phi = 0.135198365134 TCL: Step 13740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13749 TCL: Recalculating forces at 13750 TCL: Center of mass = 17.3504138605 0.0548495202376 -0.461835024496 TCL: atom 1: phi = 0.137268096156 TCL: Step 13750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13759 TCL: Recalculating forces at 13760 TCL: Center of mass = 17.3633186443 0.0552779883821 -0.463262152403 TCL: atom 1: phi = 0.140724165132 TCL: Step 13760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13769 TCL: Recalculating forces at 13770 TCL: Center of mass = 17.377240483 0.0558651955823 -0.463715517415 TCL: atom 1: phi = 0.140246843863 TCL: Step 13770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13779 TCL: Recalculating forces at 13780 TCL: Center of mass = 17.3910909693 0.0555418234513 -0.465340083483 TCL: atom 1: phi = 0.145499555187 TCL: Step 13780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13789 TCL: Recalculating forces at 13790 TCL: Center of mass = 17.4051069963 0.0556405432316 -0.468827432581 TCL: atom 1: phi = 0.157682260422 TCL: Step 13790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13799 TCL: Recalculating forces at 13800 TCL: Center of mass = 17.4184823082 0.0557792263531 -0.472159467115 TCL: atom 1: phi = 0.158857795172 TCL: Step 13800: Recalculated 305 forces TIMING: 13800 CPU: 187.673, 0.0142178/step Wall: 365.573, 0.0253328/step, 0.0436288 hours remaining, 15372 kB of memory in use. ENERGY: 13800 3323.6774 2493.6603 390.3612 33.7626 -44758.2550 4122.9821 0.0000 0.0000 9867.4367 -24526.3747 292.5110 -24381.3453 -24384.6610 289.7036 1909.7275 -728.9429 125000.0000 -713.0778 -710.2262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13800 WRITING COORDINATES TO DCD FILE AT STEP 13800 WRITING COORDINATES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 13809 TCL: Recalculating forces at 13810 TCL: Center of mass = 17.4316781062 0.0565874987596 -0.475373362069 TCL: atom 1: phi = 0.148918489866 TCL: Step 13810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13819 TCL: Recalculating forces at 13820 TCL: Center of mass = 17.4451163245 0.0592067390174 -0.479118359633 TCL: atom 1: phi = 0.145572667941 TCL: Step 13820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13829 TCL: Recalculating forces at 13830 TCL: Center of mass = 17.4587773905 0.0623684388765 -0.483717837755 TCL: atom 1: phi = 0.136943535419 TCL: Step 13830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13839 TCL: Recalculating forces at 13840 TCL: Center of mass = 17.4733606416 0.0646860889328 -0.487958038828 TCL: atom 1: phi = 0.124384895202 TCL: Step 13840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13849 TCL: Recalculating forces at 13850 TCL: Center of mass = 17.4863928012 0.0682827855715 -0.492171105356 TCL: atom 1: phi = 0.118722020737 TCL: Step 13850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13859 TCL: Recalculating forces at 13860 TCL: Center of mass = 17.5003336592 0.0720415787503 -0.494908699096 TCL: atom 1: phi = 0.124522882085 TCL: Step 13860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13869 TCL: Recalculating forces at 13870 TCL: Center of mass = 17.5157563612 0.0750481355308 -0.497178709219 TCL: atom 1: phi = 0.127426780743 TCL: Step 13870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13879 TCL: Recalculating forces at 13880 TCL: Center of mass = 17.5323138516 0.0786328939363 -0.499966023933 TCL: atom 1: phi = 0.137662252016 TCL: Step 13880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13889 TCL: Recalculating forces at 13890 TCL: Center of mass = 17.548509461 0.0828722283726 -0.501397297869 TCL: atom 1: phi = 0.150578849574 TCL: Step 13890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13899 TCL: Recalculating forces at 13900 TCL: Center of mass = 17.5637763782 0.0866133580445 -0.501535452453 TCL: atom 1: phi = 0.161184005505 TCL: Step 13900: Recalculated 305 forces TIMING: 13900 CPU: 189.073, 0.0139979/step Wall: 368.166, 0.0259299/step, 0.0439367 hours remaining, 15372 kB of memory in use. ENERGY: 13900 3356.5404 2447.9596 388.4402 30.6030 -44699.0391 4084.0145 0.0000 0.0000 9891.1721 -24500.3092 293.2146 -24355.7266 -24358.0266 289.3301 1340.1611 -1207.8865 125000.0000 -652.4957 -651.6723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13900 WRITING COORDINATES TO DCD FILE AT STEP 13900 WRITING COORDINATES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 13909 TCL: Recalculating forces at 13910 TCL: Center of mass = 17.5793197806 0.0894641778049 -0.501660360016 TCL: atom 1: phi = 0.169301775553 TCL: Step 13910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13919 TCL: Recalculating forces at 13920 TCL: Center of mass = 17.5947345963 0.0914671638224 -0.502371620273 TCL: atom 1: phi = 0.176273580098 TCL: Step 13920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13929 TCL: Recalculating forces at 13930 TCL: Center of mass = 17.6087374838 0.0943752893063 -0.505178547005 TCL: atom 1: phi = 0.174147912059 TCL: Step 13930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13939 TCL: Recalculating forces at 13940 TCL: Center of mass = 17.6231679936 0.0973133325986 -0.509601613459 TCL: atom 1: phi = 0.168559297421 TCL: Step 13940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13949 TCL: Recalculating forces at 13950 TCL: Center of mass = 17.6363573372 0.0982978375306 -0.51324948542 TCL: atom 1: phi = 0.158338821773 TCL: Step 13950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13959 TCL: Recalculating forces at 13960 TCL: Center of mass = 17.6501619999 0.100014307264 -0.518530640839 TCL: atom 1: phi = 0.148492969557 TCL: Step 13960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13969 TCL: Recalculating forces at 13970 TCL: Center of mass = 17.6640272268 0.0993331892226 -0.523258142501 TCL: atom 1: phi = 0.152070109302 TCL: Step 13970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13979 TCL: Recalculating forces at 13980 TCL: Center of mass = 17.6773066415 0.0971808900353 -0.529018047401 TCL: atom 1: phi = 0.157944994508 TCL: Step 13980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13989 TCL: Recalculating forces at 13990 TCL: Center of mass = 17.6897883589 0.096247605871 -0.534281178913 TCL: atom 1: phi = 0.160085918833 TCL: Step 13990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 13999 TCL: Recalculating forces at 14000 TCL: Center of mass = 17.7008819349 0.0941347562576 -0.537683988703 TCL: atom 1: phi = 0.165569783651 TCL: Step 14000: Recalculated 305 forces TIMING: 14000 CPU: 190.469, 0.0139579/step Wall: 370.697, 0.0253086/step, 0.042181 hours remaining, 15372 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 3369.4443 2500.3319 393.4394 37.0450 -44672.8005 4200.1833 0.0000 0.0000 9707.0399 -24465.3168 287.7562 -24318.0066 -24329.7895 290.8224 1805.7477 -733.3852 125000.0000 -635.0112 -633.0784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 14009 TCL: Recalculating forces at 14010 TCL: Center of mass = 17.7121652579 0.0921310455895 -0.541899481517 TCL: atom 1: phi = 0.174559051387 TCL: Step 14010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14019 TCL: Recalculating forces at 14020 TCL: Center of mass = 17.7221707424 0.0901499809088 -0.545029605194 TCL: atom 1: phi = 0.172985355362 TCL: Step 14020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14029 TCL: Recalculating forces at 14030 TCL: Center of mass = 17.7316294637 0.0886275122252 -0.546745487623 TCL: atom 1: phi = 0.172776262205 TCL: Step 14030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14039 TCL: Recalculating forces at 14040 TCL: Center of mass = 17.7418913153 0.0861244391933 -0.548585245281 TCL: atom 1: phi = 0.172638446918 TCL: Step 14040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14049 TCL: Recalculating forces at 14050 TCL: Center of mass = 17.7530930327 0.083162122227 -0.549501331052 TCL: atom 1: phi = 0.173716044384 TCL: Step 14050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14059 TCL: Recalculating forces at 14060 TCL: Center of mass = 17.7658747868 0.0783701496671 -0.55022502975 TCL: atom 1: phi = 0.172670544316 TCL: Step 14060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14069 TCL: Recalculating forces at 14070 TCL: Center of mass = 17.7788627439 0.0739353051692 -0.550540355761 TCL: atom 1: phi = 0.181674590642 TCL: Step 14070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14079 TCL: Recalculating forces at 14080 TCL: Center of mass = 17.7920176652 0.071299082808 -0.551247367085 TCL: atom 1: phi = 0.179379046229 TCL: Step 14080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14089 TCL: Recalculating forces at 14090 TCL: Center of mass = 17.8051787655 0.0677094168996 -0.550346933146 TCL: atom 1: phi = 0.176668742749 TCL: Step 14090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14099 TCL: Recalculating forces at 14100 TCL: Center of mass = 17.817785029 0.0644393140713 -0.548710859764 TCL: atom 1: phi = 0.179022016891 TCL: Step 14100: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 14100 WRITING COORDINATES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART COORDINATES TIMING: 14100 CPU: 191.871, 0.0140179/step Wall: 373.254, 0.0255729/step, 0.0419111 hours remaining, 15372 kB of memory in use. ENERGY: 14100 3317.0067 2516.2893 386.2507 49.1504 -44456.0929 4044.2896 0.0000 0.0000 9687.5334 -24455.5728 287.1779 -24310.4109 -24315.1255 289.4215 1228.5359 -1342.5248 125000.0000 -635.5348 -638.3791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14100 WRITING VELOCITIES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 14109 TCL: Recalculating forces at 14110 TCL: Center of mass = 17.8292087218 0.062192929103 -0.5477239165 TCL: atom 1: phi = 0.177509811632 TCL: Step 14110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14119 TCL: Recalculating forces at 14120 TCL: Center of mass = 17.8390809271 0.0603931902864 -0.547564327416 TCL: atom 1: phi = 0.167200932343 TCL: Step 14120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14129 TCL: Recalculating forces at 14130 TCL: Center of mass = 17.8472030026 0.0593074353391 -0.545481056881 TCL: atom 1: phi = 0.166583443451 TCL: Step 14130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14139 TCL: Recalculating forces at 14140 TCL: Center of mass = 17.85593897 0.0574678272897 -0.54411472814 TCL: atom 1: phi = 0.166052258725 TCL: Step 14140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14149 TCL: Recalculating forces at 14150 TCL: Center of mass = 17.8638773991 0.0553186039296 -0.543712352972 TCL: atom 1: phi = 0.16216440179 TCL: Step 14150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14159 TCL: Recalculating forces at 14160 TCL: Center of mass = 17.8735016996 0.0537792017138 -0.542554128302 TCL: atom 1: phi = 0.166025026284 TCL: Step 14160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14169 TCL: Recalculating forces at 14170 TCL: Center of mass = 17.8847281462 0.0508872552383 -0.541835984843 TCL: atom 1: phi = 0.166159692528 TCL: Step 14170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14179 TCL: Recalculating forces at 14180 TCL: Center of mass = 17.8963582048 0.04727708486 -0.54116174632 TCL: atom 1: phi = 0.161151651049 TCL: Step 14180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14189 TCL: Recalculating forces at 14190 TCL: Center of mass = 17.9091268228 0.0433008226794 -0.539415138428 TCL: atom 1: phi = 0.166464648524 TCL: Step 14190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14199 TCL: Recalculating forces at 14200 TCL: Center of mass = 17.9193424103 0.0411596045145 -0.535849519511 TCL: atom 1: phi = 0.182510933123 TCL: Step 14200: Recalculated 305 forces TIMING: 14200 CPU: 193.277, 0.0140579/step Wall: 375.759, 0.0250519/step, 0.0403614 hours remaining, 15372 kB of memory in use. ENERGY: 14200 3331.5576 2463.0368 395.1406 36.5836 -44620.5133 4153.9579 0.0000 0.0000 9729.9264 -24510.3105 288.4346 -24363.4177 -24375.3904 287.0468 1897.4854 -865.9187 125000.0000 -743.2499 -744.0979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14200 WRITING COORDINATES TO DCD FILE AT STEP 14200 WRITING COORDINATES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 14209 TCL: Recalculating forces at 14210 TCL: Center of mass = 17.9310483466 0.0400465724655 -0.532541564794 TCL: atom 1: phi = 0.180757856228 TCL: Step 14210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14219 TCL: Recalculating forces at 14220 TCL: Center of mass = 17.9432886907 0.0381255613396 -0.529798825776 TCL: atom 1: phi = 0.181493975161 TCL: Step 14220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14229 TCL: Recalculating forces at 14230 TCL: Center of mass = 17.9545854776 0.0351096898277 -0.528124169983 TCL: atom 1: phi = 0.186927466916 TCL: Step 14230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14239 TCL: Recalculating forces at 14240 TCL: Center of mass = 17.9646845389 0.031993502705 -0.527045976959 TCL: atom 1: phi = 0.192949718083 TCL: Step 14240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14249 TCL: Recalculating forces at 14250 TCL: Center of mass = 17.9732880037 0.0299619561097 -0.52331317173 TCL: atom 1: phi = 0.18451941945 TCL: Step 14250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14259 TCL: Recalculating forces at 14260 TCL: Center of mass = 17.982748177 0.0277552664057 -0.520822147231 TCL: atom 1: phi = 0.186168777774 TCL: Step 14260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14269 TCL: Recalculating forces at 14270 TCL: Center of mass = 17.9909156198 0.0258913915741 -0.517555580821 TCL: atom 1: phi = 0.181126968961 TCL: Step 14270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14279 TCL: Recalculating forces at 14280 TCL: Center of mass = 17.9994854355 0.0228451187804 -0.514655658422 TCL: atom 1: phi = 0.174355168633 TCL: Step 14280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14289 TCL: Recalculating forces at 14290 TCL: Center of mass = 18.0082003112 0.0195001882228 -0.51170461072 TCL: atom 1: phi = 0.171281549519 TCL: Step 14290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14299 TCL: Recalculating forces at 14300 TCL: Center of mass = 18.0164994569 0.0163133966924 -0.509043986332 TCL: atom 1: phi = 0.167580038837 TCL: Step 14300: Recalculated 305 forces TIMING: 14300 CPU: 194.684, 0.0140778/step Wall: 378.326, 0.0256639/step, 0.0406346 hours remaining, 15372 kB of memory in use. ENERGY: 14300 3324.3753 2492.4567 391.8989 36.0719 -44590.0841 4067.1710 0.0000 0.0000 9754.3646 -24523.7457 289.1591 -24378.2931 -24384.0581 289.4294 1741.3983 -1028.3373 125000.0000 -773.6100 -773.2470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14300 WRITING COORDINATES TO DCD FILE AT STEP 14300 WRITING COORDINATES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 14309 TCL: Recalculating forces at 14310 TCL: Center of mass = 18.0273966108 0.0118190712688 -0.508085660256 TCL: atom 1: phi = 0.161991291461 TCL: Step 14310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14319 TCL: Recalculating forces at 14320 TCL: Center of mass = 18.0368865701 0.00662774465247 -0.506523513073 TCL: atom 1: phi = 0.170255699765 TCL: Step 14320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14329 TCL: Recalculating forces at 14330 TCL: Center of mass = 18.0467660833 0.00192639803555 -0.505044198031 TCL: atom 1: phi = 0.175196195765 TCL: Step 14330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14339 TCL: Recalculating forces at 14340 TCL: Center of mass = 18.0572999015 -0.0030302512134 -0.503928911849 TCL: atom 1: phi = 0.169815197005 TCL: Step 14340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14349 TCL: Recalculating forces at 14350 TCL: Center of mass = 18.069168565 -0.0084565515552 -0.501993774535 TCL: atom 1: phi = 0.171789871735 TCL: Step 14350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14359 TCL: Recalculating forces at 14360 TCL: Center of mass = 18.0841381208 -0.0121619596466 -0.49883286529 TCL: atom 1: phi = 0.175464126578 TCL: Step 14360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14369 TCL: Recalculating forces at 14370 TCL: Center of mass = 18.0973650899 -0.0154090070611 -0.496836275553 TCL: atom 1: phi = 0.176891044037 TCL: Step 14370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14379 TCL: Recalculating forces at 14380 TCL: Center of mass = 18.1111467236 -0.0177121497576 -0.496332993719 TCL: atom 1: phi = 0.171530750342 TCL: Step 14380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14389 TCL: Recalculating forces at 14390 TCL: Center of mass = 18.1267356284 -0.0197794065728 -0.496379395111 TCL: atom 1: phi = 0.17218226871 TCL: Step 14390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14399 TCL: Recalculating forces at 14400 TCL: Center of mass = 18.1410267038 -0.022277404038 -0.498871004541 TCL: atom 1: phi = 0.167220999867 TCL: Step 14400: Recalculated 305 forces TIMING: 14400 CPU: 196.096, 0.0141179/step Wall: 380.838, 0.0251209/step, 0.039077 hours remaining, 15372 kB of memory in use. ENERGY: 14400 3365.9601 2450.5622 383.5946 39.6730 -44681.9908 4130.8850 0.0000 0.0000 9793.8665 -24517.4494 290.3301 -24370.0291 -24382.6898 289.4324 1910.4479 -792.3116 125000.0000 -725.2653 -731.5357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14400 WRITING COORDINATES TO DCD FILE AT STEP 14400 WRITING COORDINATES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 14409 TCL: Recalculating forces at 14410 TCL: Center of mass = 18.1546673668 -0.0252650083606 -0.501518247739 TCL: atom 1: phi = 0.169151196174 TCL: Step 14410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14419 TCL: Recalculating forces at 14420 TCL: Center of mass = 18.1672931095 -0.0290113645541 -0.505245288682 TCL: atom 1: phi = 0.166670054218 TCL: Step 14420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14429 TCL: Recalculating forces at 14430 TCL: Center of mass = 18.1808406365 -0.032764785346 -0.509991641341 TCL: atom 1: phi = 0.166217421909 TCL: Step 14430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14439 TCL: Recalculating forces at 14440 TCL: Center of mass = 18.195061407 -0.0373527080501 -0.513649216858 TCL: atom 1: phi = 0.166279020001 TCL: Step 14440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14449 TCL: Recalculating forces at 14450 TCL: Center of mass = 18.2085865332 -0.0419595276529 -0.515066868628 TCL: atom 1: phi = 0.175791058516 TCL: Step 14450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14459 TCL: Recalculating forces at 14460 TCL: Center of mass = 18.2204160787 -0.0474880158914 -0.5142568712 TCL: atom 1: phi = 0.181963516174 TCL: Step 14460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14469 TCL: Recalculating forces at 14470 TCL: Center of mass = 18.2306622959 -0.0508313258898 -0.513919922154 TCL: atom 1: phi = 0.192817655953 TCL: Step 14470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14479 TCL: Recalculating forces at 14480 TCL: Center of mass = 18.2402316962 -0.0534784445442 -0.513571368192 TCL: atom 1: phi = 0.206675647235 TCL: Step 14480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14489 TCL: Recalculating forces at 14490 TCL: Center of mass = 18.2497112562 -0.0546654240083 -0.514018209357 TCL: atom 1: phi = 0.216600354199 TCL: Step 14490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14499 TCL: Recalculating forces at 14500 TCL: Center of mass = 18.2587442667 -0.0545889206179 -0.51606805504 TCL: atom 1: phi = 0.220638455791 TCL: Step 14500: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES TIMING: 14500 CPU: 197.492, 0.0139579/step Wall: 383.386, 0.0254852/step, 0.0389358 hours remaining, 15372 kB of memory in use. ENERGY: 14500 3341.7604 2476.0546 397.7011 42.2334 -44877.0887 4287.1543 0.0000 0.0000 9823.8347 -24508.3501 291.2184 -24362.7984 -24366.2660 289.8653 2359.4956 -336.5426 125000.0000 -328.2548 -327.0677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 14509 TCL: Recalculating forces at 14510 TCL: Center of mass = 18.2668306529 -0.0558480398425 -0.518616044572 TCL: atom 1: phi = 0.224428951688 TCL: Step 14510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14519 TCL: Recalculating forces at 14520 TCL: Center of mass = 18.2750966298 -0.0562997422426 -0.52233442174 TCL: atom 1: phi = 0.227253804391 TCL: Step 14520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14529 TCL: Recalculating forces at 14530 TCL: Center of mass = 18.2832523246 -0.057018041216 -0.526570214333 TCL: atom 1: phi = 0.224597916344 TCL: Step 14530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14539 TCL: Recalculating forces at 14540 TCL: Center of mass = 18.2910334606 -0.0582758857925 -0.530245499279 TCL: atom 1: phi = 0.230250125179 TCL: Step 14540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14549 TCL: Recalculating forces at 14550 TCL: Center of mass = 18.301279899 -0.0582998100209 -0.53261892411 TCL: atom 1: phi = 0.220886596382 TCL: Step 14550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14559 TCL: Recalculating forces at 14560 TCL: Center of mass = 18.3109806997 -0.0590429402687 -0.536412531308 TCL: atom 1: phi = 0.212319210363 TCL: Step 14560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14569 TCL: Recalculating forces at 14570 TCL: Center of mass = 18.3213957992 -0.059513257327 -0.539382813317 TCL: atom 1: phi = 0.209201472082 TCL: Step 14570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14579 TCL: Recalculating forces at 14580 TCL: Center of mass = 18.3333921928 -0.0586677192012 -0.540728274353 TCL: atom 1: phi = 0.208616582639 TCL: Step 14580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14589 TCL: Recalculating forces at 14590 TCL: Center of mass = 18.3452704841 -0.0583011679616 -0.542099714265 TCL: atom 1: phi = 0.214174529176 TCL: Step 14590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14599 TCL: Recalculating forces at 14600 TCL: Center of mass = 18.356725644 -0.0598206296307 -0.54329334461 TCL: atom 1: phi = 0.229135898692 TCL: Step 14600: Recalculated 305 forces TIMING: 14600 CPU: 198.905, 0.0141279/step Wall: 385.867, 0.0248072/step, 0.0372107 hours remaining, 15372 kB of memory in use. ENERGY: 14600 3381.3412 2511.9304 402.5318 42.5183 -44723.1032 4134.2375 0.0000 0.0000 9715.2404 -24535.3037 287.9993 -24390.1636 -24391.7019 290.5739 1631.7132 -735.6470 125000.0000 -390.0790 -393.3594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14600 WRITING COORDINATES TO DCD FILE AT STEP 14600 WRITING COORDINATES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 14609 TCL: Recalculating forces at 14610 TCL: Center of mass = 18.366177712 -0.0617794598004 -0.545143992989 TCL: atom 1: phi = 0.241919132521 TCL: Step 14610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14619 TCL: Recalculating forces at 14620 TCL: Center of mass = 18.3769326837 -0.0642015917572 -0.547024552997 TCL: atom 1: phi = 0.242172050846 TCL: Step 14620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14629 TCL: Recalculating forces at 14630 TCL: Center of mass = 18.3852425685 -0.068553812502 -0.550857252814 TCL: atom 1: phi = 0.252326361513 TCL: Step 14630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14639 TCL: Recalculating forces at 14640 TCL: Center of mass = 18.3952751324 -0.0733998377254 -0.554696796367 TCL: atom 1: phi = 0.260405913517 TCL: Step 14640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14649 TCL: Recalculating forces at 14650 TCL: Center of mass = 18.4064203358 -0.0788081416395 -0.558939404116 TCL: atom 1: phi = 0.27020903737 TCL: Step 14650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14659 TCL: Recalculating forces at 14660 TCL: Center of mass = 18.4178626168 -0.0820720715737 -0.563655886676 TCL: atom 1: phi = 0.269700551556 TCL: Step 14660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14669 TCL: Recalculating forces at 14670 TCL: Center of mass = 18.430503493 -0.0843716879923 -0.56745800955 TCL: atom 1: phi = 0.272827717525 TCL: Step 14670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14679 TCL: Recalculating forces at 14680 TCL: Center of mass = 18.4431944842 -0.0864724961914 -0.570558860232 TCL: atom 1: phi = 0.262458631186 TCL: Step 14680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14689 TCL: Recalculating forces at 14690 TCL: Center of mass = 18.4558048495 -0.0859409485022 -0.572571475901 TCL: atom 1: phi = 0.254955181905 TCL: Step 14690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14699 TCL: Recalculating forces at 14700 TCL: Center of mass = 18.4677205677 -0.0857885729283 -0.575295428741 TCL: atom 1: phi = 0.251537608844 TCL: Step 14700: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 14700 WRITING COORDINATES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART COORDINATES TIMING: 14700 CPU: 200.3, 0.0139479/step Wall: 388.439, 0.0257196/step, 0.037865 hours remaining, 15372 kB of memory in use. ENERGY: 14700 3389.2316 2449.3226 410.6310 42.1897 -44595.6058 4049.9077 0.0000 0.0000 9752.8121 -24501.5111 289.1130 -24355.2414 -24361.2366 290.6726 1378.7435 -1129.7474 125000.0000 -785.3535 -783.7833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14700 WRITING VELOCITIES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 14709 TCL: Recalculating forces at 14710 TCL: Center of mass = 18.4807351481 -0.0842181515287 -0.578520986764 TCL: atom 1: phi = 0.244010644827 TCL: Step 14710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14719 TCL: Recalculating forces at 14720 TCL: Center of mass = 18.4933697005 -0.0821595315284 -0.580853578854 TCL: atom 1: phi = 0.235229222725 TCL: Step 14720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14729 TCL: Recalculating forces at 14730 TCL: Center of mass = 18.5052703596 -0.0823872993042 -0.583008917363 TCL: atom 1: phi = 0.236809692085 TCL: Step 14730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14739 TCL: Recalculating forces at 14740 TCL: Center of mass = 18.5167425655 -0.0833119685055 -0.5868781004 TCL: atom 1: phi = 0.242213638885 TCL: Step 14740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14749 TCL: Recalculating forces at 14750 TCL: Center of mass = 18.5293584884 -0.0841052225387 -0.591662953484 TCL: atom 1: phi = 0.242452443069 TCL: Step 14750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14759 TCL: Recalculating forces at 14760 TCL: Center of mass = 18.5417584323 -0.0865323488038 -0.595778964143 TCL: atom 1: phi = 0.25417635282 TCL: Step 14760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14769 TCL: Recalculating forces at 14770 TCL: Center of mass = 18.5551642222 -0.0900355501887 -0.599229173855 TCL: atom 1: phi = 0.25757399797 TCL: Step 14770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14779 TCL: Recalculating forces at 14780 TCL: Center of mass = 18.5692978639 -0.0920400979387 -0.600629916585 TCL: atom 1: phi = 0.26111680071 TCL: Step 14780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14789 TCL: Recalculating forces at 14790 TCL: Center of mass = 18.5817314656 -0.0945234205667 -0.602147711189 TCL: atom 1: phi = 0.261011359681 TCL: Step 14790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14799 TCL: Recalculating forces at 14800 TCL: Center of mass = 18.5940869426 -0.0972971602219 -0.603158680502 TCL: atom 1: phi = 0.26781414743 TCL: Step 14800: Recalculated 305 forces TIMING: 14800 CPU: 201.713, 0.0141378/step Wall: 390.952, 0.0251291/step, 0.0362976 hours remaining, 15372 kB of memory in use. ENERGY: 14800 3393.6357 2539.9106 391.3652 30.7099 -44779.7887 4146.3975 0.0000 0.0000 9794.2027 -24483.5670 290.3400 -24339.4488 -24337.7698 288.6525 1326.1093 -1000.0817 125000.0000 -721.5262 -721.6292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14800 WRITING COORDINATES TO DCD FILE AT STEP 14800 WRITING COORDINATES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 14809 TCL: Recalculating forces at 14810 TCL: Center of mass = 18.6064651841 -0.0988739850597 -0.604482573927 TCL: atom 1: phi = 0.268823886962 TCL: Step 14810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14819 TCL: Recalculating forces at 14820 TCL: Center of mass = 18.6174825826 -0.0978581988969 -0.606664794305 TCL: atom 1: phi = 0.272373011928 TCL: Step 14820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14829 TCL: Recalculating forces at 14830 TCL: Center of mass = 18.6286871488 -0.0963078921594 -0.609316429012 TCL: atom 1: phi = 0.274465648993 TCL: Step 14830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14839 TCL: Recalculating forces at 14840 TCL: Center of mass = 18.6388682229 -0.0953327296939 -0.61446477459 TCL: atom 1: phi = 0.276823311711 TCL: Step 14840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14849 TCL: Recalculating forces at 14850 TCL: Center of mass = 18.6480364585 -0.0938403672552 -0.619342754153 TCL: atom 1: phi = 0.274585867414 TCL: Step 14850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14859 TCL: Recalculating forces at 14860 TCL: Center of mass = 18.6550571018 -0.0936448548989 -0.621674980777 TCL: atom 1: phi = 0.275935993296 TCL: Step 14860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14869 TCL: Recalculating forces at 14870 TCL: Center of mass = 18.6624071616 -0.0932121903759 -0.623245953829 TCL: atom 1: phi = 0.281967041917 TCL: Step 14870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14879 TCL: Recalculating forces at 14880 TCL: Center of mass = 18.6698019384 -0.0914366151469 -0.623386355781 TCL: atom 1: phi = 0.282257778052 TCL: Step 14880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14889 TCL: Recalculating forces at 14890 TCL: Center of mass = 18.6781370927 -0.0893334389813 -0.622969521699 TCL: atom 1: phi = 0.286702272663 TCL: Step 14890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14899 TCL: Recalculating forces at 14900 TCL: Center of mass = 18.68903625 -0.0870672998343 -0.621265490189 TCL: atom 1: phi = 0.287725666195 TCL: Step 14900: Recalculated 305 forces TIMING: 14900 CPU: 203.103, 0.0138979/step Wall: 393.49, 0.0253813/step, 0.0359568 hours remaining, 15372 kB of memory in use. ENERGY: 14900 3462.6522 2448.4008 396.9368 40.8776 -44867.0558 4199.2030 0.0000 0.0000 9837.7781 -24481.2073 291.6318 -24334.6922 -24341.0524 292.0326 1420.8017 -1046.8326 125000.0000 -620.3728 -623.5168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14900 WRITING COORDINATES TO DCD FILE AT STEP 14900 WRITING COORDINATES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 14909 TCL: Recalculating forces at 14910 TCL: Center of mass = 18.7009318741 -0.0860721020207 -0.619695719102 TCL: atom 1: phi = 0.294393431474 TCL: Step 14910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14919 TCL: Recalculating forces at 14920 TCL: Center of mass = 18.7147373559 -0.0846818532588 -0.617953308472 TCL: atom 1: phi = 0.297771351453 TCL: Step 14920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14929 TCL: Recalculating forces at 14930 TCL: Center of mass = 18.7290124452 -0.0835337170713 -0.616470259587 TCL: atom 1: phi = 0.308551034031 TCL: Step 14930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14939 TCL: Recalculating forces at 14940 TCL: Center of mass = 18.7427032111 -0.0830794184184 -0.614201829429 TCL: atom 1: phi = 0.311359485529 TCL: Step 14940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14949 TCL: Recalculating forces at 14950 TCL: Center of mass = 18.7549104423 -0.0827471477905 -0.612946956075 TCL: atom 1: phi = 0.315695652639 TCL: Step 14950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14959 TCL: Recalculating forces at 14960 TCL: Center of mass = 18.7674156709 -0.0828089680941 -0.613735285815 TCL: atom 1: phi = 0.312721522294 TCL: Step 14960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14969 TCL: Recalculating forces at 14970 TCL: Center of mass = 18.781279018 -0.0820786024217 -0.614677088252 TCL: atom 1: phi = 0.308538273192 TCL: Step 14970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14979 TCL: Recalculating forces at 14980 TCL: Center of mass = 18.7929729193 -0.0802006570492 -0.61567447145 TCL: atom 1: phi = 0.301339661015 TCL: Step 14980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14989 TCL: Recalculating forces at 14990 TCL: Center of mass = 18.8046915816 -0.0795607494231 -0.617357660598 TCL: atom 1: phi = 0.301658256598 TCL: Step 14990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 14999 TCL: Recalculating forces at 15000 TCL: Center of mass = 18.8175771242 -0.0799088598811 -0.619783295103 TCL: atom 1: phi = 0.308336047903 TCL: Step 15000: Recalculated 305 forces TIMING: 15000 CPU: 204.504, 0.0140079/step Wall: 396.024, 0.0253418/step, 0.035197 hours remaining, 15372 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 3364.2396 2447.3717 396.8622 38.9369 -44673.7658 4067.3967 0.0000 0.0000 9887.5151 -24471.4436 293.1062 -24327.3751 -24324.5281 291.2515 963.6593 -1300.1409 125000.0000 -739.7575 -735.4846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 15009 TCL: Recalculating forces at 15010 TCL: Center of mass = 18.830856525 -0.0798795272194 -0.623521546154 TCL: atom 1: phi = 0.303798161428 TCL: Step 15010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15019 TCL: Recalculating forces at 15020 TCL: Center of mass = 18.8428368313 -0.0798476719172 -0.625772839879 TCL: atom 1: phi = 0.301193235777 TCL: Step 15020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15029 TCL: Recalculating forces at 15030 TCL: Center of mass = 18.8551119098 -0.0785261063637 -0.627000446126 TCL: atom 1: phi = 0.299402311758 TCL: Step 15030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15039 TCL: Recalculating forces at 15040 TCL: Center of mass = 18.8676434041 -0.0795385211768 -0.629846851322 TCL: atom 1: phi = 0.300473499273 TCL: Step 15040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15049 TCL: Recalculating forces at 15050 TCL: Center of mass = 18.8799376752 -0.0817704877545 -0.633781176218 TCL: atom 1: phi = 0.2985921689 TCL: Step 15050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15059 TCL: Recalculating forces at 15060 TCL: Center of mass = 18.8934994285 -0.0831062116549 -0.639598569529 TCL: atom 1: phi = 0.305671201989 TCL: Step 15060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15069 TCL: Recalculating forces at 15070 TCL: Center of mass = 18.9054965648 -0.0837183999905 -0.64338330452 TCL: atom 1: phi = 0.307953423779 TCL: Step 15070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15079 TCL: Recalculating forces at 15080 TCL: Center of mass = 18.9177632747 -0.0829101374166 -0.646833130064 TCL: atom 1: phi = 0.31901242499 TCL: Step 15080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15089 TCL: Recalculating forces at 15090 TCL: Center of mass = 18.9298054244 -0.0822917458219 -0.648535994027 TCL: atom 1: phi = 0.334085367038 TCL: Step 15090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15099 TCL: Recalculating forces at 15100 TCL: Center of mass = 18.9419091286 -0.0812116908761 -0.649318498976 TCL: atom 1: phi = 0.341124970306 TCL: Step 15100: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 15100 WRITING COORDINATES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART COORDINATES TIMING: 15100 CPU: 205.897, 0.0139279/step Wall: 398.657, 0.0263317/step, 0.0358403 hours remaining, 15372 kB of memory in use. ENERGY: 15100 3423.6625 2516.9106 381.1560 39.6585 -44822.1493 4213.4281 0.0000 0.0000 9784.0219 -24463.3116 290.0382 -24316.9756 -24322.3281 291.0165 1203.7301 -1007.4404 125000.0000 -543.4921 -542.6027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15100 WRITING VELOCITIES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 15109 TCL: Recalculating forces at 15110 TCL: Center of mass = 18.9536000611 -0.0812741227781 -0.647884319701 TCL: atom 1: phi = 0.341841221076 TCL: Step 15110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15119 TCL: Recalculating forces at 15120 TCL: Center of mass = 18.9647139153 -0.0827787054178 -0.644923629253 TCL: atom 1: phi = 0.349405224262 TCL: Step 15120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15129 TCL: Recalculating forces at 15130 TCL: Center of mass = 18.9782046218 -0.0843581987887 -0.643098880723 TCL: atom 1: phi = 0.355623152123 TCL: Step 15130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15139 TCL: Recalculating forces at 15140 TCL: Center of mass = 18.9918873039 -0.0874110811155 -0.640847314956 TCL: atom 1: phi = 0.348920309028 TCL: Step 15140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15149 TCL: Recalculating forces at 15150 TCL: Center of mass = 19.0057762799 -0.0908809323413 -0.640391929415 TCL: atom 1: phi = 0.353357295381 TCL: Step 15150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15159 TCL: Recalculating forces at 15160 TCL: Center of mass = 19.017471453 -0.0948325489236 -0.639272301998 TCL: atom 1: phi = 0.361861695987 TCL: Step 15160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15169 TCL: Recalculating forces at 15170 TCL: Center of mass = 19.030339083 -0.0993059431372 -0.638403278261 TCL: atom 1: phi = 0.366950935907 TCL: Step 15170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15179 TCL: Recalculating forces at 15180 TCL: Center of mass = 19.0426597622 -0.102654134797 -0.637420358384 TCL: atom 1: phi = 0.366490762594 TCL: Step 15180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15189 TCL: Recalculating forces at 15190 TCL: Center of mass = 19.0512459136 -0.106797262759 -0.635766879549 TCL: atom 1: phi = 0.376438401514 TCL: Step 15190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15199 TCL: Recalculating forces at 15200 TCL: Center of mass = 19.0614925911 -0.109699905538 -0.633940502071 TCL: atom 1: phi = 0.372203645625 TCL: Step 15200: Recalculated 305 forces TIMING: 15200 CPU: 207.26, 0.0136379/step Wall: 401.192, 0.0253451/step, 0.0337935 hours remaining, 15372 kB of memory in use. ENERGY: 15200 3361.4608 2504.0915 404.2641 36.2145 -44735.3029 4147.0502 0.0000 0.0000 9868.4867 -24413.7351 292.5421 -24268.8677 -24269.4234 291.8450 1692.4333 -732.3875 125000.0000 -796.8459 -803.9440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15200 WRITING COORDINATES TO DCD FILE AT STEP 15200 WRITING COORDINATES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 15209 TCL: Recalculating forces at 15210 TCL: Center of mass = 19.071013134 -0.111898700438 -0.632296236509 TCL: atom 1: phi = 0.374731431555 TCL: Step 15210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15219 TCL: Recalculating forces at 15220 TCL: Center of mass = 19.0825649635 -0.113473566011 -0.630831595534 TCL: atom 1: phi = 0.375743851796 TCL: Step 15220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15229 TCL: Recalculating forces at 15230 TCL: Center of mass = 19.0948616676 -0.115031765689 -0.62910509026 TCL: atom 1: phi = 0.380154428845 TCL: Step 15230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15239 TCL: Recalculating forces at 15240 TCL: Center of mass = 19.1063453541 -0.116390795815 -0.628734940244 TCL: atom 1: phi = 0.382194172321 TCL: Step 15240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15249 TCL: Recalculating forces at 15250 TCL: Center of mass = 19.1181242471 -0.117089268364 -0.627138552519 TCL: atom 1: phi = 0.394106023852 TCL: Step 15250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15259 TCL: Recalculating forces at 15260 TCL: Center of mass = 19.1299287202 -0.119182448464 -0.624764458615 TCL: atom 1: phi = 0.391790453062 TCL: Step 15260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15269 TCL: Recalculating forces at 15270 TCL: Center of mass = 19.1414289486 -0.121583371464 -0.621936091886 TCL: atom 1: phi = 0.391317040828 TCL: Step 15270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15279 TCL: Recalculating forces at 15280 TCL: Center of mass = 19.1515366598 -0.124348078385 -0.618174891356 TCL: atom 1: phi = 0.39164740521 TCL: Step 15280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15289 TCL: Recalculating forces at 15290 TCL: Center of mass = 19.1612083517 -0.126951022287 -0.615820903342 TCL: atom 1: phi = 0.389478467706 TCL: Step 15290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15299 TCL: Recalculating forces at 15300 TCL: Center of mass = 19.1708689854 -0.128599403912 -0.613754273826 TCL: atom 1: phi = 0.387714357859 TCL: Step 15300: Recalculated 305 forces TIMING: 15300 CPU: 208.647, 0.0138679/step Wall: 403.705, 0.0251347/step, 0.0328147 hours remaining, 15372 kB of memory in use. ENERGY: 15300 3380.0511 2556.7946 400.0343 34.3289 -45013.7910 4318.1422 0.0000 0.0000 9871.8863 -24452.5535 292.6429 -24306.2414 -24309.9964 292.3446 1965.8191 -644.2771 125000.0000 -445.9557 -444.7392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15300 WRITING COORDINATES TO DCD FILE AT STEP 15300 WRITING COORDINATES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 15309 TCL: Recalculating forces at 15310 TCL: Center of mass = 19.1814254825 -0.128991357263 -0.611642573122 TCL: atom 1: phi = 0.394128577906 TCL: Step 15310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15319 TCL: Recalculating forces at 15320 TCL: Center of mass = 19.1925327031 -0.129367797948 -0.610744815005 TCL: atom 1: phi = 0.395995100827 TCL: Step 15320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15329 TCL: Recalculating forces at 15330 TCL: Center of mass = 19.203832775 -0.130022340409 -0.609890852758 TCL: atom 1: phi = 0.39225857503 TCL: Step 15330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15339 TCL: Recalculating forces at 15340 TCL: Center of mass = 19.2168701797 -0.13086274601 -0.608122560039 TCL: atom 1: phi = 0.393500166207 TCL: Step 15340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15349 TCL: Recalculating forces at 15350 TCL: Center of mass = 19.2313662072 -0.132690574902 -0.606587440928 TCL: atom 1: phi = 0.393079809208 TCL: Step 15350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15359 TCL: Recalculating forces at 15360 TCL: Center of mass = 19.2455366815 -0.133201797728 -0.604966307769 TCL: atom 1: phi = 0.390511841618 TCL: Step 15360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15369 TCL: Recalculating forces at 15370 TCL: Center of mass = 19.2579681485 -0.13348667911 -0.603739323699 TCL: atom 1: phi = 0.389435965288 TCL: Step 15370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15379 TCL: Recalculating forces at 15380 TCL: Center of mass = 19.2689309952 -0.134224867231 -0.60192756679 TCL: atom 1: phi = 0.390336576768 TCL: Step 15380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15389 TCL: Recalculating forces at 15390 TCL: Center of mass = 19.2820513753 -0.135396646098 -0.599778806941 TCL: atom 1: phi = 0.382056934135 TCL: Step 15390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15399 TCL: Recalculating forces at 15400 TCL: Center of mass = 19.295656168 -0.135346164301 -0.597872695229 TCL: atom 1: phi = 0.380073939769 TCL: Step 15400: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 15400 WRITING COORDINATES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART COORDINATES TIMING: 15400 CPU: 210.062, 0.0141479/step Wall: 406.335, 0.0262949/step, 0.033599 hours remaining, 15372 kB of memory in use. ENERGY: 15400 3430.1299 2468.5226 409.3672 41.0512 -44953.5192 4169.4768 0.0000 0.0000 9955.9320 -24479.0395 295.1343 -24332.9525 -24334.9219 293.3480 1679.8980 -831.0313 125000.0000 -276.0663 -279.4109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15400 WRITING VELOCITIES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 15409 TCL: Recalculating forces at 15410 TCL: Center of mass = 19.308873207 -0.131825012644 -0.597203833 TCL: atom 1: phi = 0.378271123052 TCL: Step 15410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15419 TCL: Recalculating forces at 15420 TCL: Center of mass = 19.3221545437 -0.126999304811 -0.594039578138 TCL: atom 1: phi = 0.374669908673 TCL: Step 15420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15429 TCL: Recalculating forces at 15430 TCL: Center of mass = 19.3347449842 -0.122646766242 -0.589707334184 TCL: atom 1: phi = 0.374709315583 TCL: Step 15430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15439 TCL: Recalculating forces at 15440 TCL: Center of mass = 19.3487620838 -0.117131919053 -0.585618656454 TCL: atom 1: phi = 0.376841317995 TCL: Step 15440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15449 TCL: Recalculating forces at 15450 TCL: Center of mass = 19.3629356715 -0.112741926525 -0.582429641062 TCL: atom 1: phi = 0.37058941775 TCL: Step 15450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15459 TCL: Recalculating forces at 15460 TCL: Center of mass = 19.3774091917 -0.109076562204 -0.580474310782 TCL: atom 1: phi = 0.364867372629 TCL: Step 15460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15469 TCL: Recalculating forces at 15470 TCL: Center of mass = 19.3903672615 -0.107119232127 -0.577723339875 TCL: atom 1: phi = 0.364934209357 TCL: Step 15470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15479 TCL: Recalculating forces at 15480 TCL: Center of mass = 19.404918581 -0.106337821115 -0.575099053538 TCL: atom 1: phi = 0.367251206311 TCL: Step 15480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15489 TCL: Recalculating forces at 15490 TCL: Center of mass = 19.4182067695 -0.105884697523 -0.574249664016 TCL: atom 1: phi = 0.368647817092 TCL: Step 15490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15499 TCL: Recalculating forces at 15500 TCL: Center of mass = 19.4302384706 -0.106356395661 -0.574142362964 TCL: atom 1: phi = 0.372441224967 TCL: Step 15500: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES TIMING: 15500 CPU: 211.456, 0.0139379/step Wall: 408.906, 0.0257137/step, 0.0321421 hours remaining, 15372 kB of memory in use. ENERGY: 15500 3375.0072 2476.3406 417.7220 45.8282 -44778.2993 4175.2092 0.0000 0.0000 9781.4709 -24506.7211 289.9626 -24359.7853 -24366.3320 291.2435 1460.0181 -1134.9632 125000.0000 -650.8372 -646.2145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 15509 TCL: Recalculating forces at 15510 TCL: Center of mass = 19.4414376894 -0.105630143478 -0.573354610516 TCL: atom 1: phi = 0.377356240157 TCL: Step 15510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15519 TCL: Recalculating forces at 15520 TCL: Center of mass = 19.4536202071 -0.104252631156 -0.571436974623 TCL: atom 1: phi = 0.384614481811 TCL: Step 15520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15529 TCL: Recalculating forces at 15530 TCL: Center of mass = 19.4675113475 -0.101814358174 -0.568798771818 TCL: atom 1: phi = 0.3858469241 TCL: Step 15530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15539 TCL: Recalculating forces at 15540 TCL: Center of mass = 19.4812353294 -0.0985585076476 -0.568121736556 TCL: atom 1: phi = 0.385076477516 TCL: Step 15540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15549 TCL: Recalculating forces at 15550 TCL: Center of mass = 19.4956539756 -0.0951983561179 -0.568154667181 TCL: atom 1: phi = 0.388572902127 TCL: Step 15550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15559 TCL: Recalculating forces at 15560 TCL: Center of mass = 19.5107326128 -0.0918583353675 -0.566425342182 TCL: atom 1: phi = 0.3946400787 TCL: Step 15560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15569 TCL: Recalculating forces at 15570 TCL: Center of mass = 19.5275449198 -0.0880460370639 -0.563640543631 TCL: atom 1: phi = 0.39440603675 TCL: Step 15570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15579 TCL: Recalculating forces at 15580 TCL: Center of mass = 19.5428652319 -0.0849196311257 -0.561008508 TCL: atom 1: phi = 0.397469926986 TCL: Step 15580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15589 TCL: Recalculating forces at 15590 TCL: Center of mass = 19.5599543882 -0.0807656678282 -0.557319652939 TCL: atom 1: phi = 0.403259663613 TCL: Step 15590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15599 TCL: Recalculating forces at 15600 TCL: Center of mass = 19.5773225483 -0.0777258779898 -0.554102150538 TCL: atom 1: phi = 0.412012979577 TCL: Step 15600: Recalculated 305 forces TIMING: 15600 CPU: 212.845, 0.0138879/step Wall: 411.412, 0.025054/step, 0.0306216 hours remaining, 15372 kB of memory in use. ENERGY: 15600 3344.1895 2428.9437 397.1863 43.4097 -44684.1626 4180.3023 0.0000 0.0000 9832.1414 -24457.9898 291.4647 -24312.5655 -24313.8244 290.5037 1970.7086 -677.9411 125000.0000 -432.8409 -429.1119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15600 WRITING COORDINATES TO DCD FILE AT STEP 15600 WRITING COORDINATES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 15609 TCL: Recalculating forces at 15610 TCL: Center of mass = 19.5944593927 -0.0754168293192 -0.55053909462 TCL: atom 1: phi = 0.414796111638 TCL: Step 15610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15619 TCL: Recalculating forces at 15620 TCL: Center of mass = 19.6112098404 -0.0725381713066 -0.546374830149 TCL: atom 1: phi = 0.415926335024 TCL: Step 15620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15629 TCL: Recalculating forces at 15630 TCL: Center of mass = 19.6244015788 -0.0697873110868 -0.544526915003 TCL: atom 1: phi = 0.417136180449 TCL: Step 15630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15639 TCL: Recalculating forces at 15640 TCL: Center of mass = 19.6381764435 -0.068138993365 -0.542886633428 TCL: atom 1: phi = 0.409441235564 TCL: Step 15640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15649 TCL: Recalculating forces at 15650 TCL: Center of mass = 19.6505137748 -0.0697176639485 -0.541377691942 TCL: atom 1: phi = 0.406297795807 TCL: Step 15650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15659 TCL: Recalculating forces at 15660 TCL: Center of mass = 19.6644240534 -0.0724447258517 -0.539749020595 TCL: atom 1: phi = 0.401557725807 TCL: Step 15660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15669 TCL: Recalculating forces at 15670 TCL: Center of mass = 19.6784192627 -0.0761727272174 -0.538955247705 TCL: atom 1: phi = 0.399593792132 TCL: Step 15670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15679 TCL: Recalculating forces at 15680 TCL: Center of mass = 19.6923365207 -0.0794509747008 -0.539563951553 TCL: atom 1: phi = 0.399593360534 TCL: Step 15680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15689 TCL: Recalculating forces at 15690 TCL: Center of mass = 19.7064381976 -0.0815879499784 -0.537065856472 TCL: atom 1: phi = 0.404905182106 TCL: Step 15690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15699 TCL: Recalculating forces at 15700 TCL: Center of mass = 19.7182094298 -0.0836338566465 -0.534079691207 TCL: atom 1: phi = 0.399487496124 TCL: Step 15700: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 15700 WRITING COORDINATES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART COORDINATES TIMING: 15700 CPU: 214.261, 0.0141678/step Wall: 414.001, 0.0258915/step, 0.030926 hours remaining, 15372 kB of memory in use. ENERGY: 15700 3392.9986 2533.4280 387.0257 51.2086 -44876.4876 4203.8242 0.0000 0.0000 9860.3923 -24447.6102 292.3021 -24301.7602 -24304.2075 291.9214 1878.1408 -577.0770 125000.0000 -615.0345 -613.8601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15700 WRITING VELOCITIES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 15709 TCL: Recalculating forces at 15710 TCL: Center of mass = 19.7294881328 -0.0834603641441 -0.530588175679 TCL: atom 1: phi = 0.398425207909 TCL: Step 15710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15719 TCL: Recalculating forces at 15720 TCL: Center of mass = 19.7400508578 -0.0834224865863 -0.527143217945 TCL: atom 1: phi = 0.402647264234 TCL: Step 15720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15729 TCL: Recalculating forces at 15730 TCL: Center of mass = 19.7507883957 -0.0828666087732 -0.523233809059 TCL: atom 1: phi = 0.407148261741 TCL: Step 15730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15739 TCL: Recalculating forces at 15740 TCL: Center of mass = 19.7604029201 -0.0821507071385 -0.517977917795 TCL: atom 1: phi = 0.403078512603 TCL: Step 15740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15749 TCL: Recalculating forces at 15750 TCL: Center of mass = 19.7708086991 -0.0836280921477 -0.512303483693 TCL: atom 1: phi = 0.406355428058 TCL: Step 15750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15759 TCL: Recalculating forces at 15760 TCL: Center of mass = 19.7824440943 -0.0866325759157 -0.505782502037 TCL: atom 1: phi = 0.405506249033 TCL: Step 15760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15769 TCL: Recalculating forces at 15770 TCL: Center of mass = 19.7942119911 -0.0905640085576 -0.501283920985 TCL: atom 1: phi = 0.402354863453 TCL: Step 15770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15779 TCL: Recalculating forces at 15780 TCL: Center of mass = 19.8061032454 -0.0951348316543 -0.497072321193 TCL: atom 1: phi = 0.399021843374 TCL: Step 15780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15789 TCL: Recalculating forces at 15790 TCL: Center of mass = 19.8200069668 -0.0991581724011 -0.490760467282 TCL: atom 1: phi = 0.398817674318 TCL: Step 15790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15799 TCL: Recalculating forces at 15800 TCL: Center of mass = 19.8345649345 -0.103553769023 -0.484408313445 TCL: atom 1: phi = 0.392891663818 TCL: Step 15800: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 15800 WRITING COORDINATES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART COORDINATES TIMING: 15800 CPU: 215.653, 0.0139179/step Wall: 416.575, 0.0257461/step, 0.0300371 hours remaining, 15372 kB of memory in use. ENERGY: 15800 3371.0281 2490.4322 385.9147 45.2151 -44721.6175 4096.8359 0.0000 0.0000 9888.5004 -24443.6911 293.1354 -24297.9292 -24300.4488 292.2152 1184.7528 -998.7190 125000.0000 -598.9074 -594.6181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15800 WRITING VELOCITIES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 15809 TCL: Recalculating forces at 15810 TCL: Center of mass = 19.8478400076 -0.10801469766 -0.480231590052 TCL: atom 1: phi = 0.389001725303 TCL: Step 15810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15819 TCL: Recalculating forces at 15820 TCL: Center of mass = 19.861198509 -0.111053875616 -0.476098325642 TCL: atom 1: phi = 0.392708601934 TCL: Step 15820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15829 TCL: Recalculating forces at 15830 TCL: Center of mass = 19.8736981704 -0.114461812003 -0.473997649732 TCL: atom 1: phi = 0.388645263751 TCL: Step 15830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15839 TCL: Recalculating forces at 15840 TCL: Center of mass = 19.8870217795 -0.115387235054 -0.471390033886 TCL: atom 1: phi = 0.386581832507 TCL: Step 15840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15849 TCL: Recalculating forces at 15850 TCL: Center of mass = 19.9002762347 -0.116941533268 -0.468378219936 TCL: atom 1: phi = 0.396372215135 TCL: Step 15850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15859 TCL: Recalculating forces at 15860 TCL: Center of mass = 19.9140876616 -0.11785842553 -0.467338134522 TCL: atom 1: phi = 0.408981389975 TCL: Step 15860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15869 TCL: Recalculating forces at 15870 TCL: Center of mass = 19.928445982 -0.119230898673 -0.466368223621 TCL: atom 1: phi = 0.409178438682 TCL: Step 15870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15879 TCL: Recalculating forces at 15880 TCL: Center of mass = 19.9418559872 -0.121955389884 -0.466236041972 TCL: atom 1: phi = 0.410745812283 TCL: Step 15880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15889 TCL: Recalculating forces at 15890 TCL: Center of mass = 19.9559410848 -0.123270740554 -0.464154012641 TCL: atom 1: phi = 0.408299573986 TCL: Step 15890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15899 TCL: Recalculating forces at 15900 TCL: Center of mass = 19.970278119 -0.124913219184 -0.463196464134 TCL: atom 1: phi = 0.40716420187 TCL: Step 15900: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 15900 WRITING COORDINATES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART COORDINATES TIMING: 15900 CPU: 217.051, 0.0139779/step Wall: 419.185, 0.026091/step, 0.0297147 hours remaining, 15372 kB of memory in use. ENERGY: 15900 3349.6516 2514.6698 371.9855 39.7411 -44755.9822 4154.2614 0.0000 0.0000 9854.1674 -24471.5055 292.1176 -24327.3149 -24324.4729 290.5507 1335.9840 -961.0953 125000.0000 -800.2898 -807.6819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15900 WRITING VELOCITIES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 15909 TCL: Recalculating forces at 15910 TCL: Center of mass = 19.9845073623 -0.125679183935 -0.463576686622 TCL: atom 1: phi = 0.39927411799 TCL: Step 15910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15919 TCL: Recalculating forces at 15920 TCL: Center of mass = 19.998540058 -0.126169264977 -0.462291597921 TCL: atom 1: phi = 0.393354892262 TCL: Step 15920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15929 TCL: Recalculating forces at 15930 TCL: Center of mass = 20.0134169233 -0.125133985273 -0.46266360123 TCL: atom 1: phi = 0.391553409765 TCL: Step 15930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15939 TCL: Recalculating forces at 15940 TCL: Center of mass = 20.0289625261 -0.123173749716 -0.462626682125 TCL: atom 1: phi = 0.393260001281 TCL: Step 15940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15949 TCL: Recalculating forces at 15950 TCL: Center of mass = 20.0432432388 -0.12116815376 -0.461273221326 TCL: atom 1: phi = 0.390856070829 TCL: Step 15950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15959 TCL: Recalculating forces at 15960 TCL: Center of mass = 20.0573826837 -0.119695728003 -0.460487788466 TCL: atom 1: phi = 0.382014586622 TCL: Step 15960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15969 TCL: Recalculating forces at 15970 TCL: Center of mass = 20.0711797444 -0.11919128435 -0.459880371949 TCL: atom 1: phi = 0.381179462965 TCL: Step 15970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15979 TCL: Recalculating forces at 15980 TCL: Center of mass = 20.0836306934 -0.119970053722 -0.457271004708 TCL: atom 1: phi = 0.385895243157 TCL: Step 15980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15989 TCL: Recalculating forces at 15990 TCL: Center of mass = 20.0948610029 -0.121170551951 -0.454225179774 TCL: atom 1: phi = 0.394470398177 TCL: Step 15990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 15999 TCL: Recalculating forces at 16000 TCL: Center of mass = 20.1072942957 -0.121503114558 -0.450208097385 TCL: atom 1: phi = 0.396948501385 TCL: Step 16000: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES TIMING: 16000 CPU: 218.463, 0.0141179/step Wall: 421.758, 0.0257384/step, 0.0285982 hours remaining, 15372 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 3415.6089 2429.9657 383.2797 40.1502 -44874.5024 4300.9807 0.0000 0.0000 9846.3194 -24458.1979 291.8850 -24311.6836 -24317.1873 291.8574 1740.6900 -849.2103 125000.0000 -500.3961 -500.3175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 16009 TCL: Recalculating forces at 16010 TCL: Center of mass = 20.1202839553 -0.12254488985 -0.443885794567 TCL: atom 1: phi = 0.403338350436 TCL: Step 16010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16019 TCL: Recalculating forces at 16020 TCL: Center of mass = 20.1327607989 -0.123158873231 -0.436895944977 TCL: atom 1: phi = 0.403624534259 TCL: Step 16020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16029 TCL: Recalculating forces at 16030 TCL: Center of mass = 20.1466554233 -0.123882791605 -0.43045301487 TCL: atom 1: phi = 0.401506942226 TCL: Step 16030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16039 TCL: Recalculating forces at 16040 TCL: Center of mass = 20.1607179006 -0.124216924802 -0.424494954821 TCL: atom 1: phi = 0.396964691766 TCL: Step 16040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16049 TCL: Recalculating forces at 16050 TCL: Center of mass = 20.1745861995 -0.12498256961 -0.419576863148 TCL: atom 1: phi = 0.402970406074 TCL: Step 16050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16059 TCL: Recalculating forces at 16060 TCL: Center of mass = 20.1865784645 -0.125616796384 -0.415066456575 TCL: atom 1: phi = 0.408256866656 TCL: Step 16060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16069 TCL: Recalculating forces at 16070 TCL: Center of mass = 20.1995666867 -0.127407760079 -0.411916523361 TCL: atom 1: phi = 0.415248405012 TCL: Step 16070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16079 TCL: Recalculating forces at 16080 TCL: Center of mass = 20.2132302862 -0.128546762166 -0.408253373298 TCL: atom 1: phi = 0.410610004676 TCL: Step 16080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16089 TCL: Recalculating forces at 16090 TCL: Center of mass = 20.2269695081 -0.128624950355 -0.403558795938 TCL: atom 1: phi = 0.404619530479 TCL: Step 16090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16099 TCL: Recalculating forces at 16100 TCL: Center of mass = 20.2429593934 -0.128618198117 -0.399285655872 TCL: atom 1: phi = 0.399023239733 TCL: Step 16100: Recalculated 305 forces TIMING: 16100 CPU: 219.873, 0.0140978/step Wall: 424.284, 0.0252574/step, 0.0273622 hours remaining, 15372 kB of memory in use. ENERGY: 16100 3324.1000 2509.0991 376.4289 41.1220 -44899.5410 4194.4208 0.0000 0.0000 9939.7486 -24514.6217 294.6546 -24369.8080 -24368.5031 291.6013 1692.1625 -882.7589 125000.0000 -379.5326 -378.2519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16100 WRITING COORDINATES TO DCD FILE AT STEP 16100 WRITING COORDINATES TO RESTART FILE AT STEP 16100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 16109 TCL: Recalculating forces at 16110 TCL: Center of mass = 20.2587308442 -0.127487105876 -0.394889257493 TCL: atom 1: phi = 0.400789098401 TCL: Step 16110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16119 TCL: Recalculating forces at 16120 TCL: Center of mass = 20.272821236 -0.128828924132 -0.39083086522 TCL: atom 1: phi = 0.413579614216 TCL: Step 16120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16129 TCL: Recalculating forces at 16130 TCL: Center of mass = 20.2872752179 -0.129195108495 -0.386508135444 TCL: atom 1: phi = 0.419195609281 TCL: Step 16130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16139 TCL: Recalculating forces at 16140 TCL: Center of mass = 20.3010264886 -0.129796630787 -0.381742050838 TCL: atom 1: phi = 0.421023856216 TCL: Step 16140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16149 TCL: Recalculating forces at 16150 TCL: Center of mass = 20.3137443655 -0.130548307822 -0.376026519193 TCL: atom 1: phi = 0.425701813888 TCL: Step 16150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16159 TCL: Recalculating forces at 16160 TCL: Center of mass = 20.326012586 -0.132010766221 -0.372508113059 TCL: atom 1: phi = 0.430142394284 TCL: Step 16160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16169 TCL: Recalculating forces at 16170 TCL: Center of mass = 20.338630967 -0.134144509651 -0.370313642751 TCL: atom 1: phi = 0.42347290207 TCL: Step 16170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16179 TCL: Recalculating forces at 16180 TCL: Center of mass = 20.3528849394 -0.134355797764 -0.367799491679 TCL: atom 1: phi = 0.420746482705 TCL: Step 16180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16189 TCL: Recalculating forces at 16190 TCL: Center of mass = 20.3660627211 -0.132340143231 -0.365354874576 TCL: atom 1: phi = 0.426096652789 TCL: Step 16190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16199 TCL: Recalculating forces at 16200 TCL: Center of mass = 20.3786520562 -0.129145595455 -0.363406240158 TCL: atom 1: phi = 0.430353290476 TCL: Step 16200: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 16200 WRITING COORDINATES TO RESTART FILE AT STEP 16200 FINISHED WRITING RESTART COORDINATES TIMING: 16200 CPU: 221.285, 0.0141279/step Wall: 426.892, 0.0260791/step, 0.027528 hours remaining, 15372 kB of memory in use. ENERGY: 16200 3322.7024 2474.1141 379.9755 41.3398 -44680.7168 4112.6100 0.0000 0.0000 9803.7538 -24546.2211 290.6232 -24401.6028 -24401.3107 290.8143 1554.3432 -882.9838 125000.0000 -795.9617 -795.9113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16200 WRITING VELOCITIES TO RESTART FILE AT STEP 16200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 16209 TCL: Recalculating forces at 16210 TCL: Center of mass = 20.3920089244 -0.126421466697 -0.362867945952 TCL: atom 1: phi = 0.423923849434 TCL: Step 16210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16219 TCL: Recalculating forces at 16220 TCL: Center of mass = 20.4046734102 -0.122925899251 -0.364468462681 TCL: atom 1: phi = 0.425586861531 TCL: Step 16220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16229 TCL: Recalculating forces at 16230 TCL: Center of mass = 20.4184248415 -0.119633688157 -0.36882626087 TCL: atom 1: phi = 0.423952543425 TCL: Step 16230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16239 TCL: Recalculating forces at 16240 TCL: Center of mass = 20.433353298 -0.116250868672 -0.373022272677 TCL: atom 1: phi = 0.426929913189 TCL: Step 16240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16249 TCL: Recalculating forces at 16250 TCL: Center of mass = 20.4473236022 -0.115417543135 -0.377991394779 TCL: atom 1: phi = 0.431070963069 TCL: Step 16250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16259 TCL: Recalculating forces at 16260 TCL: Center of mass = 20.4627918829 -0.114851234808 -0.382827536436 TCL: atom 1: phi = 0.442538561773 TCL: Step 16260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16269 TCL: Recalculating forces at 16270 TCL: Center of mass = 20.4796765151 -0.113075072667 -0.387408773647 TCL: atom 1: phi = 0.448253791778 TCL: Step 16270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16279 TCL: Recalculating forces at 16280 TCL: Center of mass = 20.4954982528 -0.112277236084 -0.390803527019 TCL: atom 1: phi = 0.452866873998 TCL: Step 16280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16289 TCL: Recalculating forces at 16290 TCL: Center of mass = 20.509267362 -0.113041451968 -0.393027021289 TCL: atom 1: phi = 0.459817665294 TCL: Step 16290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16299 TCL: Recalculating forces at 16300 TCL: Center of mass = 20.5224313943 -0.114586493321 -0.394466472255 TCL: atom 1: phi = 0.458425276416 TCL: Step 16300: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 16300 WRITING COORDINATES TO RESTART FILE AT STEP 16300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16300 FINISHED WRITING RESTART VELOCITIES TIMING: 16300 CPU: 222.711, 0.0142578/step Wall: 429.792, 0.0289957/step, 0.0298012 hours remaining, 15588 kB of memory in use. ENERGY: 16300 3364.1089 2484.0608 399.5586 41.9289 -44788.2134 4190.4342 0.0000 0.0000 9746.9384 -24561.1835 288.9389 -24415.9910 -24416.8383 289.5541 1908.6524 -727.1657 125000.0000 -629.6285 -628.2802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16300 TCL: Adding atoms prior to reconfiguring forces at 16309 TCL: Recalculating forces at 16310 TCL: Center of mass = 20.5352543523 -0.114080666999 -0.394448776233 TCL: atom 1: phi = 0.460213660726 TCL: Step 16310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16319 TCL: Recalculating forces at 16320 TCL: Center of mass = 20.5471368374 -0.11208305594 -0.393785165784 TCL: atom 1: phi = 0.466802599987 TCL: Step 16320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16329 TCL: Recalculating forces at 16330 TCL: Center of mass = 20.5572956319 -0.107986224965 -0.390919975336 TCL: atom 1: phi = 0.467457323237 TCL: Step 16330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16339 TCL: Recalculating forces at 16340 TCL: Center of mass = 20.5677539373 -0.104802808426 -0.388345327175 TCL: atom 1: phi = 0.459691016619 TCL: Step 16340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16349 TCL: Recalculating forces at 16350 TCL: Center of mass = 20.5798529908 -0.102688141248 -0.384755207996 TCL: atom 1: phi = 0.463585774522 TCL: Step 16350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16359 TCL: Recalculating forces at 16360 TCL: Center of mass = 20.5912863459 -0.100906467317 -0.383697153776 TCL: atom 1: phi = 0.466905875579 TCL: Step 16360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16369 TCL: Recalculating forces at 16370 TCL: Center of mass = 20.6038321577 -0.10150444641 -0.384633368167 TCL: atom 1: phi = 0.467476829967 TCL: Step 16370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16379 TCL: Recalculating forces at 16380 TCL: Center of mass = 20.6164612787 -0.101588982188 -0.385177855987 TCL: atom 1: phi = 0.469666843568 TCL: Step 16380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16389 TCL: Recalculating forces at 16390 TCL: Center of mass = 20.6270762906 -0.101559623178 -0.38543563606 TCL: atom 1: phi = 0.478123787712 TCL: Step 16390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16399 LDB: LOAD: AVG 1.48035 MAX 1.74912 MSGS: TOTAL 92 MAXC 8 MAXP 13 None LDB: LOAD: AVG 1.48035 MAX 1.50983 MSGS: TOTAL 92 MAXC 8 MAXP 13 Refine TCL: Recalculating forces at 16400 TCL: Center of mass = 20.6392560542 -0.102425371206 -0.385184497571 TCL: atom 1: phi = 0.479669919765 TCL: Step 16400: Recalculated 305 forces WRITING COORDINATES TO DCD FILE AT STEP 16400 WRITING COORDINATES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16400 FINISHED WRITING RESTART VELOCITIES TIMING: 16400 CPU: 224.163, 0.0145178/step Wall: 432.922, 0.031302/step, 0.031302 hours remaining, 15588 kB of memory in use. ENERGY: 16400 3349.9385 2553.6844 383.7151 44.2195 -44911.4652 4200.2867 0.0000 0.0000 9844.9548 -24534.6662 291.8445 -24390.3599 -24387.2994 289.6497 1618.6060 -906.7738 125000.0000 -401.0776 -402.0020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16400 TCL: Adding atoms prior to reconfiguring forces at 16409 TCL: Recalculating forces at 16410 TCL: Center of mass = 20.6509095672 -0.102315724318 -0.38494609681 TCL: atom 1: phi = 0.476288723979 TCL: Step 16410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16419 TCL: Recalculating forces at 16420 TCL: Center of mass = 20.6623400988 -0.101364414222 -0.383688047643 TCL: atom 1: phi = 0.477801332548 TCL: Step 16420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16429 TCL: Recalculating forces at 16430 TCL: Center of mass = 20.6747546785 -0.100275510959 -0.384131020015 TCL: atom 1: phi = 0.469551083368 TCL: Step 16430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16439 TCL: Recalculating forces at 16440 TCL: Center of mass = 20.6867520174 -0.0969404103406 -0.384430231956 TCL: atom 1: phi = 0.461643888403 TCL: Step 16440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16449 TCL: Recalculating forces at 16450 TCL: Center of mass = 20.6991607298 -0.0948397982458 -0.385858605912 TCL: atom 1: phi = 0.459235067628 TCL: Step 16450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16459 TCL: Recalculating forces at 16460 TCL: Center of mass = 20.7097462324 -0.0921872739777 -0.385982738033 TCL: atom 1: phi = 0.467505077446 TCL: Step 16460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16469 TCL: Recalculating forces at 16470 TCL: Center of mass = 20.7208131222 -0.0888441646404 -0.386011546248 TCL: atom 1: phi = 0.471325863273 TCL: Step 16470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16479 TCL: Recalculating forces at 16480 TCL: Center of mass = 20.7337947239 -0.0860843557613 -0.386656372808 TCL: atom 1: phi = 0.476854238735 TCL: Step 16480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16489 TCL: Recalculating forces at 16490 TCL: Center of mass = 20.747829867 -0.0831917587364 -0.388487469366 TCL: atom 1: phi = 0.482021741393 TCL: Step 16490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16499 TCL: Recalculating forces at 16500 TCL: Center of mass = 20.7639728462 -0.0805134661823 -0.392441264373 TCL: atom 1: phi = 0.488849330562 TCL: Step 16500: Recalculated 305 forces TIMING: 16500 CPU: 225.627, 0.0146378/step Wall: 435.635, 0.0271341/step, 0.0263803 hours remaining, 15588 kB of memory in use. ENERGY: 16500 3362.5361 2428.1854 393.5980 47.6032 -44979.4949 4318.6120 0.0000 0.0000 9887.3404 -24541.6198 293.1010 -24396.6319 -24397.1394 289.7040 1983.0075 -770.9083 125000.0000 -325.8127 -324.3113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 16509 TCL: Recalculating forces at 16510 TCL: Center of mass = 20.7805953761 -0.0779791625435 -0.395212418906 TCL: atom 1: phi = 0.490951037564 TCL: Step 16510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16519 TCL: Recalculating forces at 16520 TCL: Center of mass = 20.797719448 -0.0767996582277 -0.397625360819 TCL: atom 1: phi = 0.491913904807 TCL: Step 16520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16529 TCL: Recalculating forces at 16530 TCL: Center of mass = 20.8150794128 -0.0769576753869 -0.399680690635 TCL: atom 1: phi = 0.490572480219 TCL: Step 16530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16539 TCL: Recalculating forces at 16540 TCL: Center of mass = 20.8320646308 -0.0767579189957 -0.401770537227 TCL: atom 1: phi = 0.493290375136 TCL: Step 16540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16549 TCL: Recalculating forces at 16550 TCL: Center of mass = 20.8473356218 -0.0759806360497 -0.403790549831 TCL: atom 1: phi = 0.496324580861 TCL: Step 16550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16559 TCL: Recalculating forces at 16560 TCL: Center of mass = 20.8627525372 -0.0761770438439 -0.406534832847 TCL: atom 1: phi = 0.498964028841 TCL: Step 16560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16569 TCL: Recalculating forces at 16570 TCL: Center of mass = 20.8793506031 -0.0768410317486 -0.411037835188 TCL: atom 1: phi = 0.49838724991 TCL: Step 16570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16579 TCL: Recalculating forces at 16580 TCL: Center of mass = 20.8950962107 -0.0776145141819 -0.414707428491 TCL: atom 1: phi = 0.491522132601 TCL: Step 16580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16589 TCL: Recalculating forces at 16590 TCL: Center of mass = 20.9099214521 -0.0807537438747 -0.418322896884 TCL: atom 1: phi = 0.490397692561 TCL: Step 16590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16599 TCL: Recalculating forces at 16600 TCL: Center of mass = 20.9230692392 -0.0833531779119 -0.423180371549 TCL: atom 1: phi = 0.486798349736 TCL: Step 16600: Recalculated 305 forces TIMING: 16600 CPU: 227.064, 0.0143778/step Wall: 438.399, 0.0276355/step, 0.0261002 hours remaining, 15588 kB of memory in use. ENERGY: 16600 3412.6143 2508.2408 390.5782 42.4480 -44774.8002 4162.7096 0.0000 0.0000 9733.9259 -24524.2834 288.5532 -24377.1177 -24386.9800 290.5896 1441.9505 -1094.6451 125000.0000 -408.9202 -409.7548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16600 WRITING COORDINATES TO DCD FILE AT STEP 16600 WRITING COORDINATES TO RESTART FILE AT STEP 16600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 16609 TCL: Recalculating forces at 16610 TCL: Center of mass = 20.9344001922 -0.0848850639214 -0.42705059772 TCL: atom 1: phi = 0.4843231142 TCL: Step 16610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16619 TCL: Recalculating forces at 16620 TCL: Center of mass = 20.9443557762 -0.0866945285186 -0.428918922642 TCL: atom 1: phi = 0.481975421193 TCL: Step 16620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16629 TCL: Recalculating forces at 16630 TCL: Center of mass = 20.9552097547 -0.0892608540627 -0.430288908354 TCL: atom 1: phi = 0.484118495692 TCL: Step 16630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16639 TCL: Recalculating forces at 16640 TCL: Center of mass = 20.9642486099 -0.091819226929 -0.430684288401 TCL: atom 1: phi = 0.487831196445 TCL: Step 16640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16649 TCL: Recalculating forces at 16650 TCL: Center of mass = 20.9726225001 -0.0951271910835 -0.431353086583 TCL: atom 1: phi = 0.488756979569 TCL: Step 16650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16659 TCL: Recalculating forces at 16660 TCL: Center of mass = 20.982986998 -0.100013552713 -0.432010823139 TCL: atom 1: phi = 0.496622478338 TCL: Step 16660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16669 TCL: Recalculating forces at 16670 TCL: Center of mass = 20.9924743335 -0.104461099138 -0.432763185817 TCL: atom 1: phi = 0.508461429395 TCL: Step 16670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16679 TCL: Recalculating forces at 16680 TCL: Center of mass = 21.0018166701 -0.108635937977 -0.434814770462 TCL: atom 1: phi = 0.507247009841 TCL: Step 16680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16689 TCL: Recalculating forces at 16690 TCL: Center of mass = 21.0101175749 -0.113463929828 -0.436994497516 TCL: atom 1: phi = 0.502313987905 TCL: Step 16690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16699 TCL: Recalculating forces at 16700 TCL: Center of mass = 21.0192128239 -0.117826378076 -0.439011670153 TCL: atom 1: phi = 0.500579606648 TCL: Step 16700: Recalculated 305 forces TIMING: 16700 CPU: 228.511, 0.0144678/step Wall: 441.082, 0.0268313/step, 0.0245953 hours remaining, 15588 kB of memory in use. ENERGY: 16700 3347.6624 2422.5565 403.5749 40.9165 -44558.4283 3953.8913 0.0000 0.0000 9869.9620 -24519.8647 292.5858 -24376.6236 -24372.4781 288.8829 1009.0366 -1457.5845 125000.0000 -831.3546 -832.1576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16700 WRITING COORDINATES TO DCD FILE AT STEP 16700 WRITING COORDINATES TO RESTART FILE AT STEP 16700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 16709 TCL: Recalculating forces at 16710 TCL: Center of mass = 21.0270621671 -0.120622586641 -0.441408966572 TCL: atom 1: phi = 0.499042283566 TCL: Step 16710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16719 TCL: Recalculating forces at 16720 TCL: Center of mass = 21.0340116354 -0.123281643691 -0.445521858694 TCL: atom 1: phi = 0.501242871736 TCL: Step 16720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16729 TCL: Recalculating forces at 16730 TCL: Center of mass = 21.0420907286 -0.124494370238 -0.45074766239 TCL: atom 1: phi = 0.506822826144 TCL: Step 16730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16739 TCL: Recalculating forces at 16740 TCL: Center of mass = 21.0493752874 -0.125324772112 -0.455607391021 TCL: atom 1: phi = 0.519378038259 TCL: Step 16740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16749 TCL: Recalculating forces at 16750 TCL: Center of mass = 21.057109057 -0.127718393713 -0.45993952575 TCL: atom 1: phi = 0.524152276856 TCL: Step 16750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16759 TCL: Recalculating forces at 16760 TCL: Center of mass = 21.065544571 -0.131429889574 -0.461701252379 TCL: atom 1: phi = 0.527426884952 TCL: Step 16760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16769 TCL: Recalculating forces at 16770 TCL: Center of mass = 21.0745138559 -0.135436424105 -0.465455591182 TCL: atom 1: phi = 0.524034022784 TCL: Step 16770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16779 TCL: Recalculating forces at 16780 TCL: Center of mass = 21.082770491 -0.138170629503 -0.468680258747 TCL: atom 1: phi = 0.512912431165 TCL: Step 16780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16789 TCL: Recalculating forces at 16790 TCL: Center of mass = 21.0909202092 -0.141470192407 -0.471041618192 TCL: atom 1: phi = 0.509785037491 TCL: Step 16790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16799 TCL: Recalculating forces at 16800 TCL: Center of mass = 21.098537757 -0.145156669322 -0.474923742552 TCL: atom 1: phi = 0.511698281163 TCL: Step 16800: Recalculated 305 forces TIMING: 16800 CPU: 229.947, 0.0143578/step Wall: 443.653, 0.0257083/step, 0.0228518 hours remaining, 15588 kB of memory in use. ENERGY: 16800 3384.6097 2545.4547 405.6900 36.8397 -44977.2667 4336.2357 0.0000 0.0000 9753.2501 -24515.1869 289.1260 -24369.2958 -24375.9211 290.1137 1898.8693 -532.3375 125000.0000 -878.1978 -878.6118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16800 WRITING COORDINATES TO DCD FILE AT STEP 16800 WRITING COORDINATES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 16809 TCL: Recalculating forces at 16810 TCL: Center of mass = 21.1063449839 -0.149452730991 -0.477034162264 TCL: atom 1: phi = 0.513901549389 TCL: Step 16810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16819 TCL: Recalculating forces at 16820 TCL: Center of mass = 21.1146360078 -0.152595086525 -0.479881624273 TCL: atom 1: phi = 0.523011423728 TCL: Step 16820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16829 TCL: Recalculating forces at 16830 TCL: Center of mass = 21.1228059044 -0.154504370925 -0.48413269233 TCL: atom 1: phi = 0.534757040672 TCL: Step 16830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16839 TCL: Recalculating forces at 16840 TCL: Center of mass = 21.1304922026 -0.156172897113 -0.488607401188 TCL: atom 1: phi = 0.534422689815 TCL: Step 16840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16849 TCL: Recalculating forces at 16850 TCL: Center of mass = 21.1376406905 -0.158870942914 -0.494605981146 TCL: atom 1: phi = 0.523920852109 TCL: Step 16850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16859 TCL: Recalculating forces at 16860 TCL: Center of mass = 21.146039717 -0.162284603724 -0.498406292755 TCL: atom 1: phi = 0.511749848086 TCL: Step 16860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16869 TCL: Recalculating forces at 16870 TCL: Center of mass = 21.1552074258 -0.16504405643 -0.500573483363 TCL: atom 1: phi = 0.510894433373 TCL: Step 16870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16879 TCL: Recalculating forces at 16880 TCL: Center of mass = 21.1658069971 -0.169059125575 -0.502733901309 TCL: atom 1: phi = 0.503711298601 TCL: Step 16880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16889 TCL: Recalculating forces at 16890 TCL: Center of mass = 21.1763816561 -0.174477609311 -0.504702528406 TCL: atom 1: phi = 0.503654750616 TCL: Step 16890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16899 TCL: Recalculating forces at 16900 TCL: Center of mass = 21.1871460676 -0.180601159311 -0.508918046282 TCL: atom 1: phi = 0.502327379308 TCL: Step 16900: Recalculated 305 forces TIMING: 16900 CPU: 231.407, 0.0145978/step Wall: 446.209, 0.0255585/step, 0.0220087 hours remaining, 15588 kB of memory in use. ENERGY: 16900 3380.5318 2495.2151 403.0095 38.5568 -44895.0238 4178.0250 0.0000 0.0000 9889.2042 -24510.4814 293.1562 -24365.2846 -24367.0502 291.1963 1731.5597 -718.9371 125000.0000 -241.1113 -243.4840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16900 WRITING COORDINATES TO DCD FILE AT STEP 16900 WRITING COORDINATES TO RESTART FILE AT STEP 16900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 16909 TCL: Recalculating forces at 16910 TCL: Center of mass = 21.1984522365 -0.184230912187 -0.513959517374 TCL: atom 1: phi = 0.504592493806 TCL: Step 16910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16919 TCL: Recalculating forces at 16920 TCL: Center of mass = 21.2089916904 -0.188514598197 -0.518420944208 TCL: atom 1: phi = 0.497376869239 TCL: Step 16920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16929 TCL: Recalculating forces at 16930 TCL: Center of mass = 21.2188188681 -0.193432855248 -0.523829181297 TCL: atom 1: phi = 0.493849677689 TCL: Step 16930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16939 TCL: Recalculating forces at 16940 TCL: Center of mass = 21.2284879721 -0.198693318533 -0.529424235039 TCL: atom 1: phi = 0.497720042312 TCL: Step 16940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16949 TCL: Recalculating forces at 16950 TCL: Center of mass = 21.2406595385 -0.20313563858 -0.535651287785 TCL: atom 1: phi = 0.499906040954 TCL: Step 16950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16959 TCL: Recalculating forces at 16960 TCL: Center of mass = 21.2529880708 -0.205644080878 -0.541675700813 TCL: atom 1: phi = 0.497073498096 TCL: Step 16960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16969 TCL: Recalculating forces at 16970 TCL: Center of mass = 21.2666416158 -0.210104005366 -0.547408020597 TCL: atom 1: phi = 0.492540073146 TCL: Step 16970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16979 TCL: Recalculating forces at 16980 TCL: Center of mass = 21.2791195543 -0.215265876526 -0.55271039227 TCL: atom 1: phi = 0.484995073059 TCL: Step 16980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16989 TCL: Recalculating forces at 16990 TCL: Center of mass = 21.291418331 -0.220266782817 -0.557594605795 TCL: atom 1: phi = 0.483525144886 TCL: Step 16990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 16999 TCL: Recalculating forces at 17000 TCL: Center of mass = 21.3032581078 -0.222749716147 -0.561782609349 TCL: atom 1: phi = 0.49096897446 TCL: Step 17000: Recalculated 305 forces TIMING: 17000 CPU: 232.877, 0.0146978/step Wall: 448.841, 0.0263268/step, 0.021939 hours remaining, 15588 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17000 3368.1487 2508.2486 394.4253 39.3889 -44739.1788 4162.6636 0.0000 0.0000 9742.9337 -24523.3700 288.8202 -24379.6876 -24376.4474 289.8563 1721.6632 -703.3246 125000.0000 -655.9365 -656.7857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 17009 TCL: Recalculating forces at 17010 TCL: Center of mass = 21.3140055151 -0.223705161858 -0.565962792862 TCL: atom 1: phi = 0.496917880105 TCL: Step 17010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17019 TCL: Recalculating forces at 17020 TCL: Center of mass = 21.3230383379 -0.225629458384 -0.569605847582 TCL: atom 1: phi = 0.502279784624 TCL: Step 17020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17029 TCL: Recalculating forces at 17030 TCL: Center of mass = 21.3319298165 -0.229646094882 -0.57284298378 TCL: atom 1: phi = 0.498680100872 TCL: Step 17030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17039 TCL: Recalculating forces at 17040 TCL: Center of mass = 21.3418665567 -0.233125297946 -0.575749706288 TCL: atom 1: phi = 0.496431701699 TCL: Step 17040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17049 TCL: Recalculating forces at 17050 TCL: Center of mass = 21.3531386504 -0.235380177865 -0.576030858597 TCL: atom 1: phi = 0.490268679103 TCL: Step 17050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17059 TCL: Recalculating forces at 17060 TCL: Center of mass = 21.366490002 -0.236808326044 -0.575080155275 TCL: atom 1: phi = 0.491615751681 TCL: Step 17060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17069 TCL: Recalculating forces at 17070 TCL: Center of mass = 21.3786375539 -0.238349923443 -0.574156093065 TCL: atom 1: phi = 0.499307245475 TCL: Step 17070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17079 TCL: Recalculating forces at 17080 TCL: Center of mass = 21.3929730907 -0.239823508436 -0.573396191898 TCL: atom 1: phi = 0.503584039323 TCL: Step 17080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17089 TCL: Recalculating forces at 17090 TCL: Center of mass = 21.4066607785 -0.240841415282 -0.573090426072 TCL: atom 1: phi = 0.504666044156 TCL: Step 17090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17099 TCL: Recalculating forces at 17100 TCL: Center of mass = 21.4192908521 -0.24354838125 -0.573677413611 TCL: atom 1: phi = 0.501638654958 TCL: Step 17100: Recalculated 305 forces TIMING: 17100 CPU: 234.339, 0.0146278/step Wall: 451.484, 0.0264261/step, 0.0212877 hours remaining, 15588 kB of memory in use. ENERGY: 17100 3371.8076 2481.9583 404.2053 42.0285 -44727.8835 4115.3985 0.0000 0.0000 9806.4833 -24506.0019 290.7041 -24360.1773 -24365.0940 290.0611 1332.5179 -1131.9545 125000.0000 -483.4044 -481.8943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17100 WRITING COORDINATES TO DCD FILE AT STEP 17100 WRITING COORDINATES TO RESTART FILE AT STEP 17100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 17109 TCL: Recalculating forces at 17110 TCL: Center of mass = 21.431588693 -0.24599090439 -0.574428863092 TCL: atom 1: phi = 0.501979734162 TCL: Step 17110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17119 TCL: Recalculating forces at 17120 TCL: Center of mass = 21.4420211351 -0.246860477711 -0.575545862386 TCL: atom 1: phi = 0.504150307349 TCL: Step 17120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17129 TCL: Recalculating forces at 17130 TCL: Center of mass = 21.451056941 -0.247505457919 -0.578443537096 TCL: atom 1: phi = 0.507247896058 TCL: Step 17130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17139 TCL: Recalculating forces at 17140 TCL: Center of mass = 21.4592669213 -0.247824530653 -0.580604926528 TCL: atom 1: phi = 0.51287546587 TCL: Step 17140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17149 TCL: Recalculating forces at 17150 TCL: Center of mass = 21.467902855 -0.248636710379 -0.58252065693 TCL: atom 1: phi = 0.519164211248 TCL: Step 17150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17159 TCL: Recalculating forces at 17160 TCL: Center of mass = 21.4745499004 -0.249819512481 -0.58352260735 TCL: atom 1: phi = 0.519324543894 TCL: Step 17160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17169 TCL: Recalculating forces at 17170 TCL: Center of mass = 21.4830713894 -0.251507416245 -0.58488743203 TCL: atom 1: phi = 0.520415039437 TCL: Step 17170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17179 TCL: Recalculating forces at 17180 TCL: Center of mass = 21.4926032796 -0.251273058902 -0.58564861693 TCL: atom 1: phi = 0.526089175369 TCL: Step 17180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17189 TCL: Recalculating forces at 17190 TCL: Center of mass = 21.5040398151 -0.251385455161 -0.584860713073 TCL: atom 1: phi = 0.538511392775 TCL: Step 17190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17199 TCL: Recalculating forces at 17200 TCL: Center of mass = 21.5166334119 -0.252490616503 -0.584981346264 TCL: atom 1: phi = 0.542573225249 TCL: Step 17200: Recalculated 305 forces TIMING: 17200 CPU: 235.806, 0.0146678/step Wall: 454.084, 0.0260039/step, 0.0202253 hours remaining, 15588 kB of memory in use. ENERGY: 17200 3316.9450 2448.0012 396.1653 39.7924 -44732.1143 4147.4717 0.0000 0.0000 9903.9960 -24479.7427 293.5947 -24335.7068 -24334.3147 290.9226 1878.4681 -806.2895 125000.0000 -597.7726 -600.2348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17200 WRITING COORDINATES TO DCD FILE AT STEP 17200 WRITING COORDINATES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 17209 TCL: Recalculating forces at 17210 TCL: Center of mass = 21.5293847593 -0.256163075286 -0.584114351443 TCL: atom 1: phi = 0.542879655394 TCL: Step 17210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17219 TCL: Recalculating forces at 17220 TCL: Center of mass = 21.5413683308 -0.259243883373 -0.581392280209 TCL: atom 1: phi = 0.542015436537 TCL: Step 17220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17229 TCL: Recalculating forces at 17230 TCL: Center of mass = 21.554190862 -0.261052648255 -0.578415841384 TCL: atom 1: phi = 0.548677399655 TCL: Step 17230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17239 TCL: Recalculating forces at 17240 TCL: Center of mass = 21.567318836 -0.262761006084 -0.576329053092 TCL: atom 1: phi = 0.556575068063 TCL: Step 17240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17249 TCL: Recalculating forces at 17250 TCL: Center of mass = 21.5776498765 -0.263083625496 -0.573124521282 TCL: atom 1: phi = 0.55798189932 TCL: Step 17250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17259 TCL: Recalculating forces at 17260 TCL: Center of mass = 21.5877078061 -0.262775779777 -0.572200592322 TCL: atom 1: phi = 0.563097330131 TCL: Step 17260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17269 TCL: Recalculating forces at 17270 TCL: Center of mass = 21.5976903781 -0.262156720679 -0.571838009097 TCL: atom 1: phi = 0.566201444025 TCL: Step 17270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17279 TCL: Recalculating forces at 17280 TCL: Center of mass = 21.6092265613 -0.261187461366 -0.570417453414 TCL: atom 1: phi = 0.56656383891 TCL: Step 17280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17289 TCL: Recalculating forces at 17290 TCL: Center of mass = 21.6203774585 -0.259946258546 -0.57166807426 TCL: atom 1: phi = 0.564855296348 TCL: Step 17290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17299 TCL: Recalculating forces at 17300 TCL: Center of mass = 21.631158998 -0.258638903713 -0.573442623902 TCL: atom 1: phi = 0.573725989957 TCL: Step 17300: Recalculated 305 forces TIMING: 17300 CPU: 237.279, 0.0147278/step Wall: 456.659, 0.0257513/step, 0.0193135 hours remaining, 15588 kB of memory in use. ENERGY: 17300 3377.5634 2491.5526 398.6355 36.6331 -44553.0603 4011.7809 0.0000 0.0000 9786.0389 -24450.8560 290.0980 -24305.5578 -24308.3952 289.7660 1079.0995 -1399.3742 125000.0000 -583.3927 -581.2934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17300 WRITING COORDINATES TO DCD FILE AT STEP 17300 WRITING COORDINATES TO RESTART FILE AT STEP 17300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17300 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 17309 TCL: Recalculating forces at 17310 TCL: Center of mass = 21.6432409045 -0.257670072513 -0.575838281994 TCL: atom 1: phi = 0.575542470489 TCL: Step 17310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17319 TCL: Recalculating forces at 17320 TCL: Center of mass = 21.6552229682 -0.257995909402 -0.575816332362 TCL: atom 1: phi = 0.572882708983 TCL: Step 17320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17329 TCL: Recalculating forces at 17330 TCL: Center of mass = 21.6673756523 -0.259186105405 -0.575954094159 TCL: atom 1: phi = 0.560010560601 TCL: Step 17330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17339 TCL: Recalculating forces at 17340 TCL: Center of mass = 21.678687426 -0.259636621496 -0.578673000844 TCL: atom 1: phi = 0.554264457059 TCL: Step 17340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17349 TCL: Recalculating forces at 17350 TCL: Center of mass = 21.6895652366 -0.258826841966 -0.580402993925 TCL: atom 1: phi = 0.552775735006 TCL: Step 17350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17359 TCL: Recalculating forces at 17360 TCL: Center of mass = 21.7005829269 -0.258371557473 -0.582261200411 TCL: atom 1: phi = 0.55799616407 TCL: Step 17360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17369 TCL: Recalculating forces at 17370 TCL: Center of mass = 21.7120421915 -0.259438959573 -0.584441428961 TCL: atom 1: phi = 0.554887939689 TCL: Step 17370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17379 TCL: Recalculating forces at 17380 TCL: Center of mass = 21.7239962196 -0.26164300794 -0.587578795343 TCL: atom 1: phi = 0.548706935559 TCL: Step 17380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17389 TCL: Recalculating forces at 17390 TCL: Center of mass = 21.7347211902 -0.264366557148 -0.590861669141 TCL: atom 1: phi = 0.545562907214 TCL: Step 17390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17399 TCL: Recalculating forces at 17400 TCL: Center of mass = 21.7466147181 -0.266074567763 -0.594808919013 TCL: atom 1: phi = 0.543796386133 TCL: Step 17400: Recalculated 305 forces TIMING: 17400 CPU: 238.742, 0.0146278/step Wall: 459.26, 0.0260034/step, 0.0187803 hours remaining, 15588 kB of memory in use. ENERGY: 17400 3342.8848 2561.2001 423.1790 39.8625 -44849.2487 4246.5440 0.0000 0.0000 9757.8928 -24477.6855 289.2636 -24331.9209 -24335.4411 289.3150 2130.9095 -277.0254 125000.0000 -778.3904 -778.5954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17400 WRITING COORDINATES TO DCD FILE AT STEP 17400 WRITING COORDINATES TO RESTART FILE AT STEP 17400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17400 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 17409 TCL: Recalculating forces at 17410 TCL: Center of mass = 21.7574974814 -0.266607109381 -0.596186353316 TCL: atom 1: phi = 0.545613212388 TCL: Step 17410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17419 TCL: Recalculating forces at 17420 TCL: Center of mass = 21.7671063903 -0.268347314653 -0.598008450466 TCL: atom 1: phi = 0.552796767994 TCL: Step 17420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17429 TCL: Recalculating forces at 17430 TCL: Center of mass = 21.7773586049 -0.269367437564 -0.599487554516 TCL: atom 1: phi = 0.558514028215 TCL: Step 17430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17439 TCL: Recalculating forces at 17440 TCL: Center of mass = 21.7877340194 -0.2702538989 -0.59779985825 TCL: atom 1: phi = 0.55098672839 TCL: Step 17440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17449 TCL: Recalculating forces at 17450 TCL: Center of mass = 21.7981629631 -0.27151435737 -0.596147695156 TCL: atom 1: phi = 0.541460522719 TCL: Step 17450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17459 TCL: Recalculating forces at 17460 TCL: Center of mass = 21.8087453841 -0.273542283607 -0.594852539594 TCL: atom 1: phi = 0.532337200691 TCL: Step 17460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17469 TCL: Recalculating forces at 17470 TCL: Center of mass = 21.8186219174 -0.276325057827 -0.594067852984 TCL: atom 1: phi = 0.52929597568 TCL: Step 17470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17479 TCL: Recalculating forces at 17480 TCL: Center of mass = 21.8287129158 -0.278870522376 -0.592777010535 TCL: atom 1: phi = 0.533129044154 TCL: Step 17480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17489 TCL: Recalculating forces at 17490 TCL: Center of mass = 21.8401601967 -0.282449620406 -0.59166175146 TCL: atom 1: phi = 0.544051645879 TCL: Step 17490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17499 TCL: Recalculating forces at 17500 TCL: Center of mass = 21.8521744834 -0.286154684347 -0.591141945971 TCL: atom 1: phi = 0.551442247799 TCL: Step 17500: Recalculated 305 forces TIMING: 17500 CPU: 240.212, 0.0147078/step Wall: 461.909, 0.0264956/step, 0.0183997 hours remaining, 15588 kB of memory in use. ENERGY: 17500 3337.0228 2495.6503 394.6692 44.6290 -44802.6928 4261.2273 0.0000 0.0000 9808.1266 -24461.3675 290.7528 -24315.0387 -24318.1274 290.8861 2159.6343 -326.1676 125000.0000 -255.4711 -255.1909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 17509 TCL: Recalculating forces at 17510 TCL: Center of mass = 21.8652533511 -0.291350391829 -0.592022644881 TCL: atom 1: phi = 0.562457390819 TCL: Step 17510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17519 TCL: Recalculating forces at 17520 TCL: Center of mass = 21.8797181901 -0.296357125736 -0.592438458603 TCL: atom 1: phi = 0.567487857622 TCL: Step 17520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17529 TCL: Recalculating forces at 17530 TCL: Center of mass = 21.8951751852 -0.299690400666 -0.593278383055 TCL: atom 1: phi = 0.573756732388 TCL: Step 17530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17539 TCL: Recalculating forces at 17540 TCL: Center of mass = 21.9113112315 -0.302291918404 -0.593878629646 TCL: atom 1: phi = 0.579126954388 TCL: Step 17540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17549 TCL: Recalculating forces at 17550 TCL: Center of mass = 21.9282071583 -0.305164387271 -0.593091198698 TCL: atom 1: phi = 0.589262764901 TCL: Step 17550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17559 TCL: Recalculating forces at 17560 TCL: Center of mass = 21.9451741072 -0.308589557941 -0.59446970909 TCL: atom 1: phi = 0.590651766549 TCL: Step 17560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17569 TCL: Recalculating forces at 17570 TCL: Center of mass = 21.9625095922 -0.310821475555 -0.594073537755 TCL: atom 1: phi = 0.594558098682 TCL: Step 17570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17579 TCL: Recalculating forces at 17580 TCL: Center of mass = 21.9774881475 -0.312219230232 -0.591893210796 TCL: atom 1: phi = 0.601018757819 TCL: Step 17580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17589 TCL: Recalculating forces at 17590 TCL: Center of mass = 21.9927752491 -0.313546064452 -0.591280096747 TCL: atom 1: phi = 0.607658462843 TCL: Step 17590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17599 TCL: Recalculating forces at 17600 TCL: Center of mass = 22.0075738381 -0.314796152784 -0.59059072506 TCL: atom 1: phi = 0.609368125646 TCL: Step 17600: Recalculated 305 forces TIMING: 17600 CPU: 241.684, 0.0147178/step Wall: 464.563, 0.0265368/step, 0.0176912 hours remaining, 15588 kB of memory in use. ENERGY: 17600 3441.8869 2494.6854 407.5398 46.2370 -44645.6472 4118.6889 0.0000 0.0000 9728.6924 -24407.9168 288.3980 -24259.7620 -24271.0189 291.3063 1429.1052 -887.3038 125000.0000 -510.3110 -510.2224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17600 WRITING COORDINATES TO DCD FILE AT STEP 17600 WRITING COORDINATES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 17609 TCL: Recalculating forces at 17610 TCL: Center of mass = 22.0216566431 -0.317544727837 -0.589473559248 TCL: atom 1: phi = 0.618013755882 TCL: Step 17610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17619 TCL: Recalculating forces at 17620 TCL: Center of mass = 22.0363196308 -0.321783994071 -0.588000870086 TCL: atom 1: phi = 0.622190929918 TCL: Step 17620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17629 TCL: Recalculating forces at 17630 TCL: Center of mass = 22.0506916486 -0.325662338934 -0.587904489826 TCL: atom 1: phi = 0.624855915615 TCL: Step 17630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17639 TCL: Recalculating forces at 17640 TCL: Center of mass = 22.065469037 -0.329062793148 -0.589995273111 TCL: atom 1: phi = 0.622708525087 TCL: Step 17640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17649 TCL: Recalculating forces at 17650 TCL: Center of mass = 22.0809016557 -0.332008851267 -0.592674134377 TCL: atom 1: phi = 0.617526173988 TCL: Step 17650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17659 TCL: Recalculating forces at 17660 TCL: Center of mass = 22.0957630073 -0.332417061582 -0.594827999893 TCL: atom 1: phi = 0.62207178447 TCL: Step 17660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17669 TCL: Recalculating forces at 17670 TCL: Center of mass = 22.1104319175 -0.33078314081 -0.595783308766 TCL: atom 1: phi = 0.627134959882 TCL: Step 17670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17679 TCL: Recalculating forces at 17680 TCL: Center of mass = 22.1241998482 -0.328614719405 -0.595903135502 TCL: atom 1: phi = 0.638408015438 TCL: Step 17680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17689 TCL: Recalculating forces at 17690 TCL: Center of mass = 22.1388224083 -0.325256622696 -0.595905792901 TCL: atom 1: phi = 0.642778350872 TCL: Step 17690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17699 TCL: Recalculating forces at 17700 TCL: Center of mass = 22.1522237144 -0.323218437498 -0.597500859167 TCL: atom 1: phi = 0.644352269705 TCL: Step 17700: Recalculated 305 forces TIMING: 17700 CPU: 243.153, 0.0146878/step Wall: 467.167, 0.0260384/step, 0.0166356 hours remaining, 15588 kB of memory in use. ENERGY: 17700 3462.8799 2463.2530 390.1063 35.6397 -44709.3784 4037.8080 0.0000 0.0000 9875.8929 -24443.7986 292.7617 -24295.2121 -24307.2422 292.5306 1155.9110 -1137.5401 125000.0000 -522.3991 -522.5689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17700 WRITING COORDINATES TO DCD FILE AT STEP 17700 WRITING COORDINATES TO RESTART FILE AT STEP 17700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 17709 TCL: Recalculating forces at 17710 TCL: Center of mass = 22.1650077488 -0.321174116625 -0.598896609982 TCL: atom 1: phi = 0.634993464731 TCL: Step 17710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17719 TCL: Recalculating forces at 17720 TCL: Center of mass = 22.1784435879 -0.318234402314 -0.600192456975 TCL: atom 1: phi = 0.627474761321 TCL: Step 17720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17729 TCL: Recalculating forces at 17730 TCL: Center of mass = 22.190971644 -0.31565336162 -0.600373149463 TCL: atom 1: phi = 0.629623689418 TCL: Step 17730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17739 TCL: Recalculating forces at 17740 TCL: Center of mass = 22.2028783758 -0.314797417924 -0.599141307875 TCL: atom 1: phi = 0.636659614556 TCL: Step 17740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17749 TCL: Recalculating forces at 17750 TCL: Center of mass = 22.2151476786 -0.315728794754 -0.599982419314 TCL: atom 1: phi = 0.636710514162 TCL: Step 17750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17759 TCL: Recalculating forces at 17760 TCL: Center of mass = 22.2269869027 -0.317399759725 -0.599309710121 TCL: atom 1: phi = 0.635145629597 TCL: Step 17760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17769 TCL: Recalculating forces at 17770 TCL: Center of mass = 22.2400276104 -0.320112249221 -0.597104995636 TCL: atom 1: phi = 0.636260898113 TCL: Step 17770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17779 TCL: Recalculating forces at 17780 TCL: Center of mass = 22.2545548269 -0.322062907415 -0.595692844193 TCL: atom 1: phi = 0.631143268408 TCL: Step 17780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17789 TCL: Recalculating forces at 17790 TCL: Center of mass = 22.2687895104 -0.32361227631 -0.594529172727 TCL: atom 1: phi = 0.631761501765 TCL: Step 17790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17799 TCL: Recalculating forces at 17800 TCL: Center of mass = 22.2819229975 -0.323340171005 -0.593232005708 TCL: atom 1: phi = 0.630318357339 TCL: Step 17800: Recalculated 305 forces TIMING: 17800 CPU: 244.612, 0.0145878/step Wall: 469.762, 0.0259468/step, 0.0158564 hours remaining, 15588 kB of memory in use. ENERGY: 17800 3398.0392 2526.5736 387.4222 42.5010 -45069.8420 4293.2042 0.0000 0.0000 9948.8530 -24473.2487 294.9245 -24326.7570 -24329.4901 292.9485 1741.4505 -913.2477 125000.0000 -519.2914 -521.2808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17800 WRITING COORDINATES TO DCD FILE AT STEP 17800 WRITING COORDINATES TO RESTART FILE AT STEP 17800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 17809 TCL: Recalculating forces at 17810 TCL: Center of mass = 22.2969069674 -0.322034533404 -0.592025265341 TCL: atom 1: phi = 0.633631173904 TCL: Step 17810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17819 TCL: Recalculating forces at 17820 TCL: Center of mass = 22.3126742764 -0.320655401671 -0.590779417667 TCL: atom 1: phi = 0.630949674876 TCL: Step 17820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17829 TCL: Recalculating forces at 17830 TCL: Center of mass = 22.3283238405 -0.319424224053 -0.590596589062 TCL: atom 1: phi = 0.63384244459 TCL: Step 17830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17839 TCL: Recalculating forces at 17840 TCL: Center of mass = 22.3425181634 -0.318296632051 -0.592838695845 TCL: atom 1: phi = 0.623600425221 TCL: Step 17840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17849 TCL: Recalculating forces at 17850 TCL: Center of mass = 22.3552788898 -0.316178922259 -0.594715511995 TCL: atom 1: phi = 0.628728743562 TCL: Step 17850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17859 TCL: Recalculating forces at 17860 TCL: Center of mass = 22.3676825961 -0.315502403068 -0.595534620132 TCL: atom 1: phi = 0.642653797141 TCL: Step 17860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17869 TCL: Recalculating forces at 17870 TCL: Center of mass = 22.3801682027 -0.315350882662 -0.596393178779 TCL: atom 1: phi = 0.646685998711 TCL: Step 17870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17879 TCL: Recalculating forces at 17880 TCL: Center of mass = 22.3917077777 -0.317394274062 -0.598585562477 TCL: atom 1: phi = 0.640368939443 TCL: Step 17880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17889 TCL: Recalculating forces at 17890 TCL: Center of mass = 22.4024446626 -0.318221245277 -0.600704210337 TCL: atom 1: phi = 0.650683810008 TCL: Step 17890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17899 TCL: Recalculating forces at 17900 TCL: Center of mass = 22.4142840582 -0.318037857067 -0.601359252003 TCL: atom 1: phi = 0.662466357253 TCL: Step 17900: Recalculated 305 forces TIMING: 17900 CPU: 246.098, 0.0148577/step Wall: 472.343, 0.025815/step, 0.0150588 hours remaining, 15588 kB of memory in use. ENERGY: 17900 3345.5692 2431.5390 405.0543 42.5744 -44762.9147 4110.6009 0.0000 0.0000 9951.7395 -24475.8374 295.0101 -24328.1097 -24336.3901 292.9556 2087.8876 -1061.2397 125000.0000 -547.1463 -545.6497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17900 WRITING COORDINATES TO DCD FILE AT STEP 17900 WRITING COORDINATES TO RESTART FILE AT STEP 17900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 17909 TCL: Recalculating forces at 17910 TCL: Center of mass = 22.4270454985 -0.317538611998 -0.601149403694 TCL: atom 1: phi = 0.655511096301 TCL: Step 17910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17919 TCL: Recalculating forces at 17920 TCL: Center of mass = 22.4408602653 -0.316569528127 -0.601929574124 TCL: atom 1: phi = 0.653286295921 TCL: Step 17920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17929 TCL: Recalculating forces at 17930 TCL: Center of mass = 22.4557105234 -0.314843891938 -0.602193841481 TCL: atom 1: phi = 0.655425739585 TCL: Step 17930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17939 TCL: Recalculating forces at 17940 TCL: Center of mass = 22.4717004248 -0.312956011052 -0.600915872999 TCL: atom 1: phi = 0.649962075728 TCL: Step 17940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17949 TCL: Recalculating forces at 17950 TCL: Center of mass = 22.4880817306 -0.312388057466 -0.597824192049 TCL: atom 1: phi = 0.643143689312 TCL: Step 17950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17959 TCL: Recalculating forces at 17960 TCL: Center of mass = 22.5037095422 -0.311472802546 -0.595335590886 TCL: atom 1: phi = 0.651108848429 TCL: Step 17960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17969 TCL: Recalculating forces at 17970 TCL: Center of mass = 22.5186033891 -0.31012005153 -0.593876390208 TCL: atom 1: phi = 0.649185326892 TCL: Step 17970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17979 TCL: Recalculating forces at 17980 TCL: Center of mass = 22.5325996752 -0.309992945598 -0.592701592283 TCL: atom 1: phi = 0.650482513362 TCL: Step 17980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17989 TCL: Recalculating forces at 17990 TCL: Center of mass = 22.5459650943 -0.30981616599 -0.590702654414 TCL: atom 1: phi = 0.65545171137 TCL: Step 17990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 17999 TCL: Recalculating forces at 18000 TCL: Center of mass = 22.5593965691 -0.307687275328 -0.588649836597 TCL: atom 1: phi = 0.656155251949 TCL: Step 18000: Recalculated 305 forces TIMING: 18000 CPU: 247.567, 0.0146978/step Wall: 474.998, 0.02655/step, 0.01475 hours remaining, 15588 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 3402.4302 2488.6842 407.3199 35.0244 -44833.9155 4293.8123 0.0000 0.0000 9720.0146 -24486.6300 288.1408 -24336.0481 -24354.2417 292.6086 2162.0158 -547.8900 125000.0000 -584.9667 -583.1142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 18009 TCL: Recalculating forces at 18010 TCL: Center of mass = 22.5737043992 -0.305343470334 -0.58633866142 TCL: atom 1: phi = 0.658638124566 TCL: Step 18010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18019 TCL: Recalculating forces at 18020 TCL: Center of mass = 22.58844418 -0.302783996019 -0.584087403293 TCL: atom 1: phi = 0.672322828046 TCL: Step 18020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18029 TCL: Recalculating forces at 18030 TCL: Center of mass = 22.6044908813 -0.300903645111 -0.581700909489 TCL: atom 1: phi = 0.690278786916 TCL: Step 18030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18039 TCL: Recalculating forces at 18040 TCL: Center of mass = 22.6219993176 -0.297651923178 -0.578620494401 TCL: atom 1: phi = 0.692696026173 TCL: Step 18040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18049 TCL: Recalculating forces at 18050 TCL: Center of mass = 22.6405599558 -0.295664566298 -0.574877723087 TCL: atom 1: phi = 0.696398001442 TCL: Step 18050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18059 TCL: Recalculating forces at 18060 TCL: Center of mass = 22.6591782662 -0.294776715051 -0.574095823801 TCL: atom 1: phi = 0.696119382024 TCL: Step 18060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18069 TCL: Recalculating forces at 18070 TCL: Center of mass = 22.677705779 -0.294617268101 -0.571819647464 TCL: atom 1: phi = 0.693867149643 TCL: Step 18070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18079 TCL: Recalculating forces at 18080 TCL: Center of mass = 22.6939521257 -0.295530734084 -0.567962861741 TCL: atom 1: phi = 0.685486053268 TCL: Step 18080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18089 TCL: Recalculating forces at 18090 TCL: Center of mass = 22.7096761924 -0.296158746997 -0.564243570994 TCL: atom 1: phi = 0.687091211179 TCL: Step 18090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18099 TCL: Recalculating forces at 18100 TCL: Center of mass = 22.7228639986 -0.297594898796 -0.561103752428 TCL: atom 1: phi = 0.685312276368 TCL: Step 18100: Recalculated 305 forces TIMING: 18100 CPU: 249.071, 0.0150377/step Wall: 477.665, 0.0266719/step, 0.0140768 hours remaining, 15588 kB of memory in use. ENERGY: 18100 3283.9706 2558.7689 392.8199 40.1703 -44846.9465 4238.2636 0.0000 0.0000 9843.6525 -24489.3007 291.8059 -24342.2770 -24345.5315 291.9593 2333.3161 -795.9749 125000.0000 -361.0623 -363.5700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18100 WRITING COORDINATES TO DCD FILE AT STEP 18100 WRITING COORDINATES TO RESTART FILE AT STEP 18100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 18109 TCL: Recalculating forces at 18110 TCL: Center of mass = 22.7331657572 -0.298620020408 -0.557667885056 TCL: atom 1: phi = 0.686365964495 TCL: Step 18110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18119 TCL: Recalculating forces at 18120 TCL: Center of mass = 22.7425818116 -0.301437708794 -0.553600256338 TCL: atom 1: phi = 0.681028640032 TCL: Step 18120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18129 TCL: Recalculating forces at 18130 TCL: Center of mass = 22.7539876762 -0.302580227202 -0.549859456298 TCL: atom 1: phi = 0.683718900236 TCL: Step 18130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18139 TCL: Recalculating forces at 18140 TCL: Center of mass = 22.7671551401 -0.303046184825 -0.545535721193 TCL: atom 1: phi = 0.688153851335 TCL: Step 18140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18149 TCL: Recalculating forces at 18150 TCL: Center of mass = 22.780566306 -0.305079195828 -0.541513430943 TCL: atom 1: phi = 0.694608203615 TCL: Step 18150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18159 TCL: Recalculating forces at 18160 TCL: Center of mass = 22.794142631 -0.308529514618 -0.538042987094 TCL: atom 1: phi = 0.697511053161 TCL: Step 18160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18169 TCL: Recalculating forces at 18170 TCL: Center of mass = 22.806622202 -0.311097344477 -0.533749323284 TCL: atom 1: phi = 0.707378051106 TCL: Step 18170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18179 TCL: Recalculating forces at 18180 TCL: Center of mass = 22.8195205955 -0.312878883428 -0.530494610965 TCL: atom 1: phi = 0.713244635072 TCL: Step 18180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18189 TCL: Recalculating forces at 18190 TCL: Center of mass = 22.8324562205 -0.316583171075 -0.527565075916 TCL: atom 1: phi = 0.700147124187 TCL: Step 18190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18199 TCL: Recalculating forces at 18200 TCL: Center of mass = 22.8450885891 -0.320386455842 -0.524720954338 TCL: atom 1: phi = 0.69844626503 TCL: Step 18200: Recalculated 305 forces TIMING: 18200 CPU: 250.562, 0.0149077/step Wall: 480.325, 0.0265986/step, 0.0132993 hours remaining, 15588 kB of memory in use. ENERGY: 18200 3367.7362 2490.1351 401.8147 38.5811 -44837.7230 4205.7632 0.0000 0.0000 9796.9325 -24536.7603 290.4209 -24388.0772 -24398.1199 290.5073 1912.2826 -965.4550 125000.0000 -618.4132 -620.6719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18200 WRITING COORDINATES TO DCD FILE AT STEP 18200 WRITING COORDINATES TO RESTART FILE AT STEP 18200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 18209 TCL: Recalculating forces at 18210 TCL: Center of mass = 22.8562714196 -0.323736616819 -0.520955266474 TCL: atom 1: phi = 0.703493941656 TCL: Step 18210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18219 TCL: Recalculating forces at 18220 TCL: Center of mass = 22.8688645885 -0.325528524845 -0.518268988259 TCL: atom 1: phi = 0.710194285563 TCL: Step 18220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18229 TCL: Recalculating forces at 18230 TCL: Center of mass = 22.8838642191 -0.326747362132 -0.518023625098 TCL: atom 1: phi = 0.714986669565 TCL: Step 18230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18239 TCL: Recalculating forces at 18240 TCL: Center of mass = 22.8988748678 -0.329520425767 -0.516513367507 TCL: atom 1: phi = 0.726432080538 TCL: Step 18240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18249 TCL: Recalculating forces at 18250 TCL: Center of mass = 22.912901667 -0.332421581161 -0.515686824378 TCL: atom 1: phi = 0.725609492858 TCL: Step 18250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18259 TCL: Recalculating forces at 18260 TCL: Center of mass = 22.9292220652 -0.334112823525 -0.513877048473 TCL: atom 1: phi = 0.720724627733 TCL: Step 18260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18269 TCL: Recalculating forces at 18270 TCL: Center of mass = 22.9465731008 -0.333780504291 -0.511171105825 TCL: atom 1: phi = 0.713931007264 TCL: Step 18270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18279 TCL: Recalculating forces at 18280 TCL: Center of mass = 22.9635668803 -0.334746540523 -0.508510886004 TCL: atom 1: phi = 0.712441168053 TCL: Step 18280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18289 TCL: Recalculating forces at 18290 TCL: Center of mass = 22.9795588702 -0.334622497358 -0.506096859856 TCL: atom 1: phi = 0.707599010529 TCL: Step 18290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18299 TCL: Recalculating forces at 18300 TCL: Center of mass = 22.9943362516 -0.332488785473 -0.504606821528 TCL: atom 1: phi = 0.703083376906 TCL: Step 18300: Recalculated 305 forces TIMING: 18300 CPU: 252.02, 0.0145778/step Wall: 482.961, 0.0263589/step, 0.0124473 hours remaining, 15588 kB of memory in use. ENERGY: 18300 3353.9047 2482.3520 390.3127 38.2619 -44780.3893 4159.5599 0.0000 0.0000 9772.7312 -24583.2670 289.7035 -24435.4845 -24442.8470 290.3657 2218.8710 -530.1552 125000.0000 -736.9476 -738.5315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18300 WRITING COORDINATES TO DCD FILE AT STEP 18300 WRITING COORDINATES TO RESTART FILE AT STEP 18300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18300 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 18309 TCL: Recalculating forces at 18310 TCL: Center of mass = 23.0087842691 -0.330591604908 -0.500826430017 TCL: atom 1: phi = 0.700285068071 TCL: Step 18310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18319 TCL: Recalculating forces at 18320 TCL: Center of mass = 23.0216916628 -0.328081952436 -0.498576992778 TCL: atom 1: phi = 0.692043926708 TCL: Step 18320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18329 TCL: Recalculating forces at 18330 TCL: Center of mass = 23.0341994831 -0.327438883443 -0.495691218558 TCL: atom 1: phi = 0.692526627497 TCL: Step 18330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18339 TCL: Recalculating forces at 18340 TCL: Center of mass = 23.0458896092 -0.327373013616 -0.491855226459 TCL: atom 1: phi = 0.690763157561 TCL: Step 18340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18349 TCL: Recalculating forces at 18350 TCL: Center of mass = 23.0572197511 -0.327142978529 -0.490020306153 TCL: atom 1: phi = 0.698198013557 TCL: Step 18350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18359 TCL: Recalculating forces at 18360 TCL: Center of mass = 23.0690718101 -0.327298807878 -0.487285727165 TCL: atom 1: phi = 0.701811356833 TCL: Step 18360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18369 TCL: Recalculating forces at 18370 TCL: Center of mass = 23.0817068987 -0.32812105968 -0.485728014492 TCL: atom 1: phi = 0.703396471085 TCL: Step 18370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18379 TCL: Recalculating forces at 18380 TCL: Center of mass = 23.094956119 -0.328302535369 -0.482041509812 TCL: atom 1: phi = 0.692998997356 TCL: Step 18380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18389 TCL: Recalculating forces at 18390 TCL: Center of mass = 23.1076052843 -0.327445674032 -0.478373491512 TCL: atom 1: phi = 0.689181228218 TCL: Step 18390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18399 TCL: Recalculating forces at 18400 TCL: Center of mass = 23.1200204346 -0.326513633203 -0.474922372282 TCL: atom 1: phi = 0.680993294406 TCL: Step 18400: Recalculated 305 forces TIMING: 18400 CPU: 253.5, 0.0148077/step Wall: 485.544, 0.025835/step, 0.0114822 hours remaining, 15588 kB of memory in use. ENERGY: 18400 3341.0991 2525.5472 392.1854 47.9105 -44904.0044 4122.2673 0.0000 0.0000 9921.2203 -24553.7746 294.1053 -24404.9585 -24417.3085 291.1008 1998.6211 -1084.8518 125000.0000 -668.3094 -668.4273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18400 WRITING COORDINATES TO DCD FILE AT STEP 18400 WRITING COORDINATES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18400 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 18409 TCL: Recalculating forces at 18410 TCL: Center of mass = 23.1312805004 -0.326839045293 -0.471660470688 TCL: atom 1: phi = 0.678987127371 TCL: Step 18410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18419 TCL: Recalculating forces at 18420 TCL: Center of mass = 23.1428217658 -0.328767535614 -0.468353375566 TCL: atom 1: phi = 0.67833230251 TCL: Step 18420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18429 TCL: Recalculating forces at 18430 TCL: Center of mass = 23.1556488208 -0.330044141574 -0.464988870157 TCL: atom 1: phi = 0.685247415674 TCL: Step 18430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18439 TCL: Recalculating forces at 18440 TCL: Center of mass = 23.1677791785 -0.331374556544 -0.461954896785 TCL: atom 1: phi = 0.68459337534 TCL: Step 18440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18449 TCL: Recalculating forces at 18450 TCL: Center of mass = 23.1809817248 -0.334546454081 -0.458425390844 TCL: atom 1: phi = 0.689194316126 TCL: Step 18450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18459 TCL: Recalculating forces at 18460 TCL: Center of mass = 23.1948062334 -0.337895244702 -0.456215857384 TCL: atom 1: phi = 0.692759763479 TCL: Step 18460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18469 TCL: Recalculating forces at 18470 TCL: Center of mass = 23.2090558905 -0.342503478371 -0.454582806 TCL: atom 1: phi = 0.689827017392 TCL: Step 18470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18479 TCL: Recalculating forces at 18480 TCL: Center of mass = 23.2232525182 -0.347024165343 -0.452523404448 TCL: atom 1: phi = 0.687890740659 TCL: Step 18480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18489 TCL: Recalculating forces at 18490 TCL: Center of mass = 23.2371349585 -0.350012825868 -0.450303311179 TCL: atom 1: phi = 0.687850796269 TCL: Step 18490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18499 TCL: Recalculating forces at 18500 TCL: Center of mass = 23.2507572423 -0.352557952499 -0.449140640124 TCL: atom 1: phi = 0.684083830848 TCL: Step 18500: Recalculated 305 forces TIMING: 18500 CPU: 254.985, 0.0148478/step Wall: 488.23, 0.0268508/step, 0.0111879 hours remaining, 15588 kB of memory in use. ENERGY: 18500 3309.7962 2458.4096 392.8795 48.8797 -44780.9964 4152.3380 0.0000 0.0000 9845.4585 -24573.2348 291.8595 -24424.8845 -24433.3412 292.2292 2202.7102 -995.0718 125000.0000 -573.9087 -576.9052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 18509 TCL: Recalculating forces at 18510 TCL: Center of mass = 23.2632494099 -0.355515083817 -0.44753347398 TCL: atom 1: phi = 0.67899071112 TCL: Step 18510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18519 TCL: Recalculating forces at 18520 TCL: Center of mass = 23.2754224712 -0.357861747021 -0.444636559375 TCL: atom 1: phi = 0.680344581286 TCL: Step 18520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18529 TCL: Recalculating forces at 18530 TCL: Center of mass = 23.2860713878 -0.362212491863 -0.444116087274 TCL: atom 1: phi = 0.667505789576 TCL: Step 18530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18539 TCL: Recalculating forces at 18540 TCL: Center of mass = 23.2976408753 -0.36786935713 -0.444146590105 TCL: atom 1: phi = 0.650291819744 TCL: Step 18540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18549 TCL: Recalculating forces at 18550 TCL: Center of mass = 23.3103272656 -0.374162310357 -0.444198157029 TCL: atom 1: phi = 0.64575445157 TCL: Step 18550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18559 TCL: Recalculating forces at 18560 TCL: Center of mass = 23.3256002348 -0.380017042462 -0.443322635908 TCL: atom 1: phi = 0.648260237415 TCL: Step 18560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18569 TCL: Recalculating forces at 18570 TCL: Center of mass = 23.3397713787 -0.38386829236 -0.444338176096 TCL: atom 1: phi = 0.643660822792 TCL: Step 18570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18579 TCL: Recalculating forces at 18580 TCL: Center of mass = 23.3503443108 -0.387818306219 -0.443960478288 TCL: atom 1: phi = 0.655228263221 TCL: Step 18580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18589 TCL: Recalculating forces at 18590 TCL: Center of mass = 23.362046805 -0.391617645492 -0.443042959318 TCL: atom 1: phi = 0.662299263767 TCL: Step 18590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18599 TCL: Recalculating forces at 18600 TCL: Center of mass = 23.3742126802 -0.396431942274 -0.44143504832 TCL: atom 1: phi = 0.660109315677 TCL: Step 18600: Recalculated 305 forces TIMING: 18600 CPU: 256.458, 0.0147278/step Wall: 490.917, 0.0268744/step, 0.0104512 hours remaining, 15588 kB of memory in use. ENERGY: 18600 3338.7420 2408.7328 396.2491 39.5622 -44779.0538 4149.9580 0.0000 0.0000 9881.6338 -24564.1759 292.9318 -24415.9015 -24426.2619 291.0198 2214.0140 -951.0421 125000.0000 -696.3954 -693.8730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18600 WRITING COORDINATES TO DCD FILE AT STEP 18600 WRITING COORDINATES TO RESTART FILE AT STEP 18600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 18609 TCL: Recalculating forces at 18610 TCL: Center of mass = 23.3864945973 -0.401787909836 -0.439342994095 TCL: atom 1: phi = 0.657989949009 TCL: Step 18610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18619 TCL: Recalculating forces at 18620 TCL: Center of mass = 23.3992113227 -0.406913521182 -0.437021420959 TCL: atom 1: phi = 0.659517532702 TCL: Step 18620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18629 TCL: Recalculating forces at 18630 TCL: Center of mass = 23.4128643501 -0.411958849661 -0.434868584033 TCL: atom 1: phi = 0.662545329979 TCL: Step 18630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18639 TCL: Recalculating forces at 18640 TCL: Center of mass = 23.4277528446 -0.41776330387 -0.433005881725 TCL: atom 1: phi = 0.66750782131 TCL: Step 18640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18649 TCL: Recalculating forces at 18650 TCL: Center of mass = 23.4429778263 -0.421441623276 -0.430755284893 TCL: atom 1: phi = 0.67268952409 TCL: Step 18650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18659 TCL: Recalculating forces at 18660 TCL: Center of mass = 23.4581290197 -0.42607913246 -0.431418184022 TCL: atom 1: phi = 0.669432996128 TCL: Step 18660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18669 TCL: Recalculating forces at 18670 TCL: Center of mass = 23.4723440084 -0.428238745662 -0.432194594249 TCL: atom 1: phi = 0.666863859156 TCL: Step 18670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18679 TCL: Recalculating forces at 18680 TCL: Center of mass = 23.4861800677 -0.430192185771 -0.433538042117 TCL: atom 1: phi = 0.666642302967 TCL: Step 18680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18689 TCL: Recalculating forces at 18690 TCL: Center of mass = 23.4993133906 -0.432081557507 -0.433586744163 TCL: atom 1: phi = 0.664755932086 TCL: Step 18690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18699 TCL: Recalculating forces at 18700 TCL: Center of mass = 23.5122597567 -0.433605047522 -0.43373305305 TCL: atom 1: phi = 0.6675829002 TCL: Step 18700: Recalculated 305 forces TIMING: 18700 CPU: 257.943, 0.0148478/step Wall: 493.504, 0.0258742/step, 0.00934345 hours remaining, 15588 kB of memory in use. ENERGY: 18700 3358.5761 2509.5923 408.7047 40.9968 -44964.8367 4265.1009 0.0000 0.0000 9833.6209 -24548.2449 291.5085 -24400.0444 -24408.6483 290.9748 2349.7547 -679.6364 125000.0000 -479.6940 -475.9913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18700 WRITING COORDINATES TO DCD FILE AT STEP 18700 WRITING COORDINATES TO RESTART FILE AT STEP 18700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 18709 TCL: Recalculating forces at 18710 TCL: Center of mass = 23.5261189299 -0.435881571431 -0.434945496929 TCL: atom 1: phi = 0.676400204542 TCL: Step 18710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18719 TCL: Recalculating forces at 18720 TCL: Center of mass = 23.538407016 -0.436819690719 -0.43339914039 TCL: atom 1: phi = 0.67560432323 TCL: Step 18720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18729 TCL: Recalculating forces at 18730 TCL: Center of mass = 23.5508312017 -0.437983464464 -0.43211223789 TCL: atom 1: phi = 0.664818506644 TCL: Step 18730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18739 TCL: Recalculating forces at 18740 TCL: Center of mass = 23.5629316517 -0.437390006098 -0.431754293968 TCL: atom 1: phi = 0.651401008485 TCL: Step 18740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18749 TCL: Recalculating forces at 18750 TCL: Center of mass = 23.5756771007 -0.437857034699 -0.429836942614 TCL: atom 1: phi = 0.642224906756 TCL: Step 18750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18759 TCL: Recalculating forces at 18760 TCL: Center of mass = 23.5890640968 -0.437986970805 -0.428922573956 TCL: atom 1: phi = 0.642333613147 TCL: Step 18760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18769 TCL: Recalculating forces at 18770 TCL: Center of mass = 23.6030671898 -0.439443774561 -0.428491718078 TCL: atom 1: phi = 0.644091286003 TCL: Step 18770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18779 TCL: Recalculating forces at 18780 TCL: Center of mass = 23.6174497527 -0.44225793162 -0.427924911757 TCL: atom 1: phi = 0.643666766475 TCL: Step 18780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18789 TCL: Recalculating forces at 18790 TCL: Center of mass = 23.6317141546 -0.444982489151 -0.42875846866 TCL: atom 1: phi = 0.646790193717 TCL: Step 18790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18799 TCL: Recalculating forces at 18800 TCL: Center of mass = 23.6456724587 -0.449003591852 -0.428215203419 TCL: atom 1: phi = 0.649600106103 TCL: Step 18800: Recalculated 305 forces TIMING: 18800 CPU: 259.432, 0.0148877/step Wall: 496.153, 0.0264841/step, 0.00882803 hours remaining, 15588 kB of memory in use. ENERGY: 18800 3346.2231 2571.3071 414.9646 42.1531 -44928.3875 4167.7503 0.0000 0.0000 9873.2024 -24512.7870 292.6819 -24363.5687 -24374.9866 292.0560 2182.2369 -947.3321 125000.0000 -365.9380 -368.4164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18800 WRITING COORDINATES TO DCD FILE AT STEP 18800 WRITING COORDINATES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 18809 TCL: Recalculating forces at 18810 TCL: Center of mass = 23.6590802426 -0.453151554751 -0.426066126253 TCL: atom 1: phi = 0.639679253442 TCL: Step 18810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18819 TCL: Recalculating forces at 18820 TCL: Center of mass = 23.6730449186 -0.456487850801 -0.423375229528 TCL: atom 1: phi = 0.633583371914 TCL: Step 18820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18829 TCL: Recalculating forces at 18830 TCL: Center of mass = 23.686984403 -0.458381954641 -0.420489977415 TCL: atom 1: phi = 0.633118410358 TCL: Step 18830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18839 TCL: Recalculating forces at 18840 TCL: Center of mass = 23.7019378505 -0.459685366016 -0.417314318042 TCL: atom 1: phi = 0.633832819352 TCL: Step 18840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18849 TCL: Recalculating forces at 18850 TCL: Center of mass = 23.7163425463 -0.461702666214 -0.414135747569 TCL: atom 1: phi = 0.632593257644 TCL: Step 18850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18859 TCL: Recalculating forces at 18860 TCL: Center of mass = 23.729439328 -0.463086997933 -0.413570038697 TCL: atom 1: phi = 0.633302778718 TCL: Step 18860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18869 TCL: Recalculating forces at 18870 TCL: Center of mass = 23.7409018256 -0.463731498947 -0.413248943533 TCL: atom 1: phi = 0.635000072042 TCL: Step 18870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18879 TCL: Recalculating forces at 18880 TCL: Center of mass = 23.7521628478 -0.465410838031 -0.414404009128 TCL: atom 1: phi = 0.643904612301 TCL: Step 18880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18889 TCL: Recalculating forces at 18890 TCL: Center of mass = 23.7643303587 -0.468177018249 -0.416020699899 TCL: atom 1: phi = 0.652077546666 TCL: Step 18890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18899 TCL: Recalculating forces at 18900 TCL: Center of mass = 23.777351482 -0.47209304521 -0.41594401186 TCL: atom 1: phi = 0.653466383215 TCL: Step 18900: Recalculated 305 forces TIMING: 18900 CPU: 260.903, 0.0147178/step Wall: 498.802, 0.0264933/step, 0.00809519 hours remaining, 15588 kB of memory in use. ENERGY: 18900 3330.3806 2477.5016 392.5444 32.8438 -44698.9687 4164.1283 0.0000 0.0000 9834.4178 -24467.1521 291.5322 -24319.4329 -24325.8996 290.9203 1914.5533 -893.8899 125000.0000 -701.8694 -707.6067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18900 WRITING COORDINATES TO DCD FILE AT STEP 18900 WRITING COORDINATES TO RESTART FILE AT STEP 18900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 18909 TCL: Recalculating forces at 18910 TCL: Center of mass = 23.789745219 -0.476426151511 -0.415208563377 TCL: atom 1: phi = 0.649560711433 TCL: Step 18910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18919 TCL: Recalculating forces at 18920 TCL: Center of mass = 23.8026043361 -0.480812152901 -0.412708238213 TCL: atom 1: phi = 0.655794587174 TCL: Step 18920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18929 TCL: Recalculating forces at 18930 TCL: Center of mass = 23.8181232147 -0.485705782149 -0.410078657274 TCL: atom 1: phi = 0.662646810955 TCL: Step 18930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18939 TCL: Recalculating forces at 18940 TCL: Center of mass = 23.8340545101 -0.490105362651 -0.408106254597 TCL: atom 1: phi = 0.666707795737 TCL: Step 18940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18949 TCL: Recalculating forces at 18950 TCL: Center of mass = 23.8500419758 -0.494257332988 -0.405664408092 TCL: atom 1: phi = 0.68257922869 TCL: Step 18950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18959 TCL: Recalculating forces at 18960 TCL: Center of mass = 23.8674383996 -0.498649238581 -0.406197775755 TCL: atom 1: phi = 0.700699731586 TCL: Step 18960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18969 TCL: Recalculating forces at 18970 TCL: Center of mass = 23.8837426158 -0.504890047369 -0.40549619683 TCL: atom 1: phi = 0.705969765433 TCL: Step 18970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18979 TCL: Recalculating forces at 18980 TCL: Center of mass = 23.8999294814 -0.512125263271 -0.404531190382 TCL: atom 1: phi = 0.705688803739 TCL: Step 18980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18989 TCL: Recalculating forces at 18990 TCL: Center of mass = 23.9161233869 -0.518696305214 -0.404092647275 TCL: atom 1: phi = 0.709763281754 TCL: Step 18990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 18999 TCL: Recalculating forces at 19000 TCL: Center of mass = 23.9315631674 -0.524763935509 -0.40365756526 TCL: atom 1: phi = 0.700361651843 TCL: Step 19000: Recalculated 305 forces TIMING: 19000 CPU: 262.42, 0.0151677/step Wall: 501.387, 0.0258464/step, 0.00717954 hours remaining, 15588 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19000 3388.9859 2515.3714 393.4527 40.9095 -44758.7654 4065.8645 0.0000 0.0000 9902.6533 -24451.5282 293.5549 -24302.1236 -24314.1824 292.6334 1693.3040 -1227.6011 125000.0000 -526.7513 -524.6124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 19009 TCL: Recalculating forces at 19010 TCL: Center of mass = 23.9465433957 -0.529272252785 -0.404473164877 TCL: atom 1: phi = 0.694751649257 TCL: Step 19010: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19019 TCL: Recalculating forces at 19020 TCL: Center of mass = 23.961658164 -0.532418869048 -0.404433374863 TCL: atom 1: phi = 0.696034599722 TCL: Step 19020: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19029 TCL: Recalculating forces at 19030 TCL: Center of mass = 23.9764637578 -0.536800756836 -0.405749400198 TCL: atom 1: phi = 0.696866837355 TCL: Step 19030: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19039 TCL: Recalculating forces at 19040 TCL: Center of mass = 23.9892892775 -0.541100780252 -0.407585384632 TCL: atom 1: phi = 0.68874108385 TCL: Step 19040: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19049 TCL: Recalculating forces at 19050 TCL: Center of mass = 24.0018277273 -0.545690163708 -0.408155431557 TCL: atom 1: phi = 0.693199241087 TCL: Step 19050: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19059 TCL: Recalculating forces at 19060 TCL: Center of mass = 24.014860188 -0.55265225785 -0.410111760188 TCL: atom 1: phi = 0.701058069295 TCL: Step 19060: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19069 TCL: Recalculating forces at 19070 TCL: Center of mass = 24.0279830392 -0.558960605905 -0.410111971467 TCL: atom 1: phi = 0.713187794738 TCL: Step 19070: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19079 TCL: Recalculating forces at 19080 TCL: Center of mass = 24.0417858531 -0.566622993925 -0.408679043138 TCL: atom 1: phi = 0.722794676584 TCL: Step 19080: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19089 TCL: Recalculating forces at 19090 TCL: Center of mass = 24.056153325 -0.574050385425 -0.406967126602 TCL: atom 1: phi = 0.732036419083 TCL: Step 19090: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19099 TCL: Recalculating forces at 19100 TCL: Center of mass = 24.0699566334 -0.579505011425 -0.405952160265 TCL: atom 1: phi = 0.72933830602 TCL: Step 19100: Recalculated 305 forces TIMING: 19100 CPU: 263.924, 0.0150377/step Wall: 503.986, 0.0259929/step, 0.00649822 hours remaining, 15588 kB of memory in use. ENERGY: 19100 3422.7612 2535.9428 393.2805 41.2675 -44712.1627 4036.2928 0.0000 0.0000 9818.1267 -24464.4911 291.0492 -24315.7856 -24325.6888 291.4830 1456.7789 -1272.4193 125000.0000 -616.8954 -621.6177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19100 WRITING COORDINATES TO DCD FILE AT STEP 19100 WRITING COORDINATES TO RESTART FILE AT STEP 19100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19100 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 19109 TCL: Recalculating forces at 19110 TCL: Center of mass = 24.0831710346 -0.585526302497 -0.406572092206 TCL: atom 1: phi = 0.724318491178 TCL: Step 19110: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19119 TCL: Recalculating forces at 19120 TCL: Center of mass = 24.098680617 -0.590312929541 -0.406797797927 TCL: atom 1: phi = 0.725174376794 TCL: Step 19120: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19129 TCL: Recalculating forces at 19130 TCL: Center of mass = 24.1127264439 -0.594377007787 -0.407545929764 TCL: atom 1: phi = 0.722998759086 TCL: Step 19130: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19139 TCL: Recalculating forces at 19140 TCL: Center of mass = 24.1268315466 -0.600013900707 -0.408856182542 TCL: atom 1: phi = 0.727270567883 TCL: Step 19140: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19149 TCL: Recalculating forces at 19150 TCL: Center of mass = 24.1424818211 -0.605606985146 -0.410055793269 TCL: atom 1: phi = 0.733705865716 TCL: Step 19150: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19159 TCL: Recalculating forces at 19160 TCL: Center of mass = 24.157223296 -0.611394672538 -0.410265044516 TCL: atom 1: phi = 0.743632766107 TCL: Step 19160: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19169 TCL: Recalculating forces at 19170 TCL: Center of mass = 24.1721622921 -0.616260138353 -0.409510447764 TCL: atom 1: phi = 0.744314068242 TCL: Step 19170: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19179 TCL: Recalculating forces at 19180 TCL: Center of mass = 24.1858217739 -0.621154265171 -0.407965855082 TCL: atom 1: phi = 0.744530064999 TCL: Step 19180: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19189 TCL: Recalculating forces at 19190 TCL: Center of mass = 24.1984436679 -0.625047609526 -0.404771077661 TCL: atom 1: phi = 0.734377518021 TCL: Step 19190: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19199 TCL: Recalculating forces at 19200 TCL: Center of mass = 24.2092445478 -0.628503561859 -0.401572926921 TCL: atom 1: phi = 0.739047383725 TCL: Step 19200: Recalculated 305 forces TIMING: 19200 CPU: 265.418, 0.0149377/step Wall: 506.632, 0.0264548/step, 0.00587885 hours remaining, 15588 kB of memory in use. ENERGY: 19200 3393.8177 2451.3365 404.1190 39.5953 -44634.0034 4058.5681 0.0000 0.0000 9883.6510 -24402.9159 292.9916 -24255.0078 -24262.6473 292.2464 1798.2137 -1048.5218 125000.0000 -530.3004 -533.9997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19200 WRITING COORDINATES TO DCD FILE AT STEP 19200 WRITING COORDINATES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19200 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 19209 TCL: Recalculating forces at 19210 TCL: Center of mass = 24.2191013865 -0.632495830991 -0.397823365737 TCL: atom 1: phi = 0.742085122283 TCL: Step 19210: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19219 TCL: Recalculating forces at 19220 TCL: Center of mass = 24.2302400584 -0.634982577297 -0.39573891757 TCL: atom 1: phi = 0.742979183747 TCL: Step 19220: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19229 TCL: Recalculating forces at 19230 TCL: Center of mass = 24.2410523159 -0.63929995828 -0.396253731898 TCL: atom 1: phi = 0.736022142549 TCL: Step 19230: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19239 TCL: Recalculating forces at 19240 TCL: Center of mass = 24.2509863316 -0.643399545416 -0.397438392353 TCL: atom 1: phi = 0.732993644364 TCL: Step 19240: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19249 TCL: Recalculating forces at 19250 TCL: Center of mass = 24.2596866491 -0.648811983572 -0.401095761535 TCL: atom 1: phi = 0.730178668552 TCL: Step 19250: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19259 TCL: Recalculating forces at 19260 TCL: Center of mass = 24.2691722336 -0.654564362653 -0.403833661575 TCL: atom 1: phi = 0.730832700946 TCL: Step 19260: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19269 TCL: Recalculating forces at 19270 TCL: Center of mass = 24.2794124421 -0.658751219541 -0.404654295467 TCL: atom 1: phi = 0.736735117766 TCL: Step 19270: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19279 TCL: Recalculating forces at 19280 TCL: Center of mass = 24.2894581867 -0.664009276063 -0.404672838308 TCL: atom 1: phi = 0.741896875282 TCL: Step 19280: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19289 TCL: Recalculating forces at 19290 TCL: Center of mass = 24.2996498263 -0.667540769387 -0.402715976632 TCL: atom 1: phi = 0.745926955385 TCL: Step 19290: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19299 TCL: Recalculating forces at 19300 TCL: Center of mass = 24.3098295615 -0.669904973881 -0.400511406258 TCL: atom 1: phi = 0.745324078855 TCL: Step 19300: Recalculated 305 forces TIMING: 19300 CPU: 266.903, 0.0148577/step Wall: 509.214, 0.0258242/step, 0.00502138 hours remaining, 15588 kB of memory in use. ENERGY: 19300 3375.0110 2548.0333 396.5468 40.9881 -44672.2842 4104.2274 0.0000 0.0000 9835.4861 -24371.9915 291.5638 -24223.7426 -24231.1021 292.4213 1911.0844 -791.7061 125000.0000 -582.4526 -582.0338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19300 WRITING COORDINATES TO DCD FILE AT STEP 19300 WRITING COORDINATES TO RESTART FILE AT STEP 19300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19300 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 19309 TCL: Recalculating forces at 19310 TCL: Center of mass = 24.3217806694 -0.671833447322 -0.400314165791 TCL: atom 1: phi = 0.755504824597 TCL: Step 19310: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19319 TCL: Recalculating forces at 19320 TCL: Center of mass = 24.3336493268 -0.674604799914 -0.399551480569 TCL: atom 1: phi = 0.760687197139 TCL: Step 19320: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19329 TCL: Recalculating forces at 19330 TCL: Center of mass = 24.3447296632 -0.677910812351 -0.399131272546 TCL: atom 1: phi = 0.767650837687 TCL: Step 19330: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19339 TCL: Recalculating forces at 19340 TCL: Center of mass = 24.3569249629 -0.680110189016 -0.400933649068 TCL: atom 1: phi = 0.764782917494 TCL: Step 19340: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19349 TCL: Recalculating forces at 19350 TCL: Center of mass = 24.3707957038 -0.682888670704 -0.402581231944 TCL: atom 1: phi = 0.765830391251 TCL: Step 19350: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19359 TCL: Recalculating forces at 19360 TCL: Center of mass = 24.3867061507 -0.685164916344 -0.406007200076 TCL: atom 1: phi = 0.762378311341 TCL: Step 19360: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19369 TCL: Recalculating forces at 19370 TCL: Center of mass = 24.4025739843 -0.687425906806 -0.40968305675 TCL: atom 1: phi = 0.755000422296 TCL: Step 19370: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19379 TCL: Recalculating forces at 19380 TCL: Center of mass = 24.4160357229 -0.690173388488 -0.412321761234 TCL: atom 1: phi = 0.748663079961 TCL: Step 19380: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19389 TCL: Recalculating forces at 19390 TCL: Center of mass = 24.4293583847 -0.692495684465 -0.414217379295 TCL: atom 1: phi = 0.756462252176 TCL: Step 19390: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19399 TCL: Recalculating forces at 19400 TCL: Center of mass = 24.4411285575 -0.693375250259 -0.413747125282 TCL: atom 1: phi = 0.763519230427 TCL: Step 19400: Recalculated 305 forces TIMING: 19400 CPU: 268.356, 0.0145278/step Wall: 511.918, 0.0270433/step, 0.00450722 hours remaining, 15588 kB of memory in use. ENERGY: 19400 3397.4108 2547.6464 400.4749 36.0255 -44612.0227 3997.9203 0.0000 0.0000 9878.4043 -24354.1405 292.8361 -24206.8454 -24211.1858 292.6167 1422.3239 -1199.1307 125000.0000 -711.7028 -714.8607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19400 WRITING COORDINATES TO DCD FILE AT STEP 19400 WRITING COORDINATES TO RESTART FILE AT STEP 19400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19400 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 19409 TCL: Recalculating forces at 19410 TCL: Center of mass = 24.4547060146 -0.693766542027 -0.412514864871 TCL: atom 1: phi = 0.759874831107 TCL: Step 19410: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19419 TCL: Recalculating forces at 19420 TCL: Center of mass = 24.4685538973 -0.694079351465 -0.410935169095 TCL: atom 1: phi = 0.762162809331 TCL: Step 19420: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19429 TCL: Recalculating forces at 19430 TCL: Center of mass = 24.4816298272 -0.695155724053 -0.408932939337 TCL: atom 1: phi = 0.762977576281 TCL: Step 19430: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19439 TCL: Recalculating forces at 19440 TCL: Center of mass = 24.4943652243 -0.697644506421 -0.406605153437 TCL: atom 1: phi = 0.764825660976 TCL: Step 19440: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19449 TCL: Recalculating forces at 19450 TCL: Center of mass = 24.5057388355 -0.700401568146 -0.404068039488 TCL: atom 1: phi = 0.76236744342 TCL: Step 19450: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19459 TCL: Recalculating forces at 19460 TCL: Center of mass = 24.5177841498 -0.702170004999 -0.402829669331 TCL: atom 1: phi = 0.768100762088 TCL: Step 19460: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19469 TCL: Recalculating forces at 19470 TCL: Center of mass = 24.5283828 -0.703174015459 -0.402465495961 TCL: atom 1: phi = 0.768614619134 TCL: Step 19470: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19479 TCL: Recalculating forces at 19480 TCL: Center of mass = 24.5386727452 -0.704350747285 -0.401559809988 TCL: atom 1: phi = 0.772937317307 TCL: Step 19480: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19489 TCL: Recalculating forces at 19490 TCL: Center of mass = 24.5503351749 -0.704499470535 -0.398782173625 TCL: atom 1: phi = 0.769862531514 TCL: Step 19490: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19499 TCL: Recalculating forces at 19500 TCL: Center of mass = 24.5628885187 -0.703034923736 -0.397379982374 TCL: atom 1: phi = 0.775566576892 TCL: Step 19500: Recalculated 305 forces TIMING: 19500 CPU: 269.826, 0.0146978/step Wall: 514.526, 0.0260775/step, 0.00362188 hours remaining, 15588 kB of memory in use. ENERGY: 19500 3399.5054 2519.1621 385.3784 40.7794 -44744.1223 4192.7367 0.0000 0.0000 9861.2293 -24345.3310 292.3270 -24197.1945 -24204.9178 292.4954 1895.2149 -762.4304 125000.0000 -765.2996 -767.4879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 19509 TCL: Recalculating forces at 19510 TCL: Center of mass = 24.5762045596 -0.701981635963 -0.396151566237 TCL: atom 1: phi = 0.781137450763 TCL: Step 19510: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19519 TCL: Recalculating forces at 19520 TCL: Center of mass = 24.5897835329 -0.703017448099 -0.39379717779 TCL: atom 1: phi = 0.788851612607 TCL: Step 19520: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19529 TCL: Recalculating forces at 19530 TCL: Center of mass = 24.603062087 -0.704669904785 -0.390538594942 TCL: atom 1: phi = 0.787154656134 TCL: Step 19530: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19539 TCL: Recalculating forces at 19540 TCL: Center of mass = 24.6171003117 -0.70549864753 -0.387349595384 TCL: atom 1: phi = 0.78465072589 TCL: Step 19540: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19549 TCL: Recalculating forces at 19550 TCL: Center of mass = 24.6306435121 -0.706471100007 -0.384995887586 TCL: atom 1: phi = 0.787732048011 TCL: Step 19550: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19559 TCL: Recalculating forces at 19560 TCL: Center of mass = 24.6417210847 -0.707835775682 -0.38098372988 TCL: atom 1: phi = 0.788108186404 TCL: Step 19560: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19569 TCL: Recalculating forces at 19570 TCL: Center of mass = 24.6509312228 -0.709861860979 -0.375958977039 TCL: atom 1: phi = 0.786490136587 TCL: Step 19570: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19579 TCL: Recalculating forces at 19580 TCL: Center of mass = 24.6595256346 -0.708748643391 -0.371731879693 TCL: atom 1: phi = 0.79063340513 TCL: Step 19580: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19589 TCL: Recalculating forces at 19590 TCL: Center of mass = 24.6671142761 -0.707743272514 -0.367197514785 TCL: atom 1: phi = 0.802360415563 TCL: Step 19590: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19599 TCL: Recalculating forces at 19600 TCL: Center of mass = 24.6758420042 -0.706224662378 -0.362844522553 TCL: atom 1: phi = 0.809831705319 TCL: Step 19600: Recalculated 305 forces TIMING: 19600 CPU: 271.293, 0.0146678/step Wall: 517.122, 0.0259597/step, 0.00288441 hours remaining, 15588 kB of memory in use. ENERGY: 19600 3375.4831 2558.6958 400.3500 34.5998 -44625.6697 4088.7546 0.0000 0.0000 9797.5850 -24370.2014 290.4403 -24222.5232 -24227.9823 292.9280 2026.9832 -790.7703 125000.0000 -628.9803 -624.4457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19600 WRITING COORDINATES TO DCD FILE AT STEP 19600 WRITING COORDINATES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19600 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 19609 TCL: Recalculating forces at 19610 TCL: Center of mass = 24.6859726491 -0.705680720552 -0.360130117457 TCL: atom 1: phi = 0.809711537876 TCL: Step 19610: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19619 TCL: Recalculating forces at 19620 TCL: Center of mass = 24.6959908204 -0.706945063574 -0.358113296159 TCL: atom 1: phi = 0.801463112771 TCL: Step 19620: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19629 TCL: Recalculating forces at 19630 TCL: Center of mass = 24.7063713668 -0.707750367464 -0.356461505931 TCL: atom 1: phi = 0.795932124172 TCL: Step 19630: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19639 TCL: Recalculating forces at 19640 TCL: Center of mass = 24.7157098494 -0.710193965126 -0.357286649483 TCL: atom 1: phi = 0.797118397177 TCL: Step 19640: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19649 TCL: Recalculating forces at 19650 TCL: Center of mass = 24.7251070553 -0.714225795957 -0.357922064202 TCL: atom 1: phi = 0.803614802167 TCL: Step 19650: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19659 TCL: Recalculating forces at 19660 TCL: Center of mass = 24.7356380151 -0.718301105242 -0.356903628572 TCL: atom 1: phi = 0.806617352194 TCL: Step 19660: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19669 TCL: Recalculating forces at 19670 TCL: Center of mass = 24.7446121733 -0.723493359558 -0.354699942578 TCL: atom 1: phi = 0.811019157459 TCL: Step 19670: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19679 TCL: Recalculating forces at 19680 TCL: Center of mass = 24.7551776068 -0.728156723985 -0.350938075754 TCL: atom 1: phi = 0.812198070979 TCL: Step 19680: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19689 TCL: Recalculating forces at 19690 TCL: Center of mass = 24.7651950675 -0.731152317843 -0.348603608285 TCL: atom 1: phi = 0.810374869715 TCL: Step 19690: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19699 TCL: Recalculating forces at 19700 TCL: Center of mass = 24.77458313 -0.734704795091 -0.347564165782 TCL: atom 1: phi = 0.803084411357 TCL: Step 19700: Recalculated 305 forces TIMING: 19700 CPU: 272.745, 0.0145178/step Wall: 519.796, 0.0267364/step, 0.00222803 hours remaining, 15588 kB of memory in use. ENERGY: 19700 3393.2137 2619.5500 405.3092 38.9963 -44807.8441 4134.4002 0.0000 0.0000 9841.9943 -24374.3804 291.7568 -24226.2501 -24232.6509 292.9460 1645.0875 -869.2852 125000.0000 -495.8338 -493.6168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19700 WRITING COORDINATES TO DCD FILE AT STEP 19700 WRITING COORDINATES TO RESTART FILE AT STEP 19700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19700 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 19709 TCL: Recalculating forces at 19710 TCL: Center of mass = 24.7831406093 -0.736138501705 -0.34786267662 TCL: atom 1: phi = 0.79639334073 TCL: Step 19710: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19719 TCL: Recalculating forces at 19720 TCL: Center of mass = 24.7893476593 -0.735692976107 -0.349550609699 TCL: atom 1: phi = 0.805366617271 TCL: Step 19720: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19729 TCL: Recalculating forces at 19730 TCL: Center of mass = 24.796324174 -0.735370236653 -0.350954919025 TCL: atom 1: phi = 0.805109435281 TCL: Step 19730: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19739 TCL: Recalculating forces at 19740 TCL: Center of mass = 24.8040005946 -0.73609012845 -0.354545964997 TCL: atom 1: phi = 0.798770136864 TCL: Step 19740: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19749 TCL: Recalculating forces at 19750 TCL: Center of mass = 24.8119524246 -0.739529654317 -0.360359739476 TCL: atom 1: phi = 0.800479638204 TCL: Step 19750: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19759 TCL: Recalculating forces at 19760 TCL: Center of mass = 24.8211022812 -0.744312495383 -0.36390881018 TCL: atom 1: phi = 0.818720774101 TCL: Step 19760: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19769 TCL: Recalculating forces at 19770 TCL: Center of mass = 24.8319635726 -0.749587219691 -0.367965064483 TCL: atom 1: phi = 0.823914014275 TCL: Step 19770: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19779 TCL: Recalculating forces at 19780 TCL: Center of mass = 24.8436154591 -0.754804909188 -0.370619593227 TCL: atom 1: phi = 0.822203677097 TCL: Step 19780: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19789 TCL: Recalculating forces at 19790 TCL: Center of mass = 24.857032483 -0.759630641375 -0.373529767536 TCL: atom 1: phi = 0.818904643079 TCL: Step 19790: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19799 TCL: Recalculating forces at 19800 TCL: Center of mass = 24.8700248603 -0.763086277749 -0.375977056425 TCL: atom 1: phi = 0.821308188245 TCL: Step 19800: Recalculated 305 forces TIMING: 19800 CPU: 274.213, 0.0146878/step Wall: 522.415, 0.0261948/step, 0.00145527 hours remaining, 15588 kB of memory in use. ENERGY: 19800 3433.4636 2470.0617 390.3248 34.6328 -44939.5743 4244.8447 0.0000 0.0000 9990.7238 -24375.5228 296.1657 -24228.5039 -24229.5664 292.6220 1987.7789 -680.3321 125000.0000 -171.8526 -175.6632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19800 WRITING COORDINATES TO DCD FILE AT STEP 19800 WRITING COORDINATES TO RESTART FILE AT STEP 19800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19800 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 19809 TCL: Recalculating forces at 19810 TCL: Center of mass = 24.8815065582 -0.765822486318 -0.377125294914 TCL: atom 1: phi = 0.812040202345 TCL: Step 19810: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19819 TCL: Recalculating forces at 19820 TCL: Center of mass = 24.8923029013 -0.767737358554 -0.378489422332 TCL: atom 1: phi = 0.813689009745 TCL: Step 19820: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19829 TCL: Recalculating forces at 19830 TCL: Center of mass = 24.902719227 -0.769968669988 -0.379895436884 TCL: atom 1: phi = 0.819953356943 TCL: Step 19830: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19839 TCL: Recalculating forces at 19840 TCL: Center of mass = 24.9130626976 -0.774851454864 -0.380654750854 TCL: atom 1: phi = 0.826632759463 TCL: Step 19840: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19849 TCL: Recalculating forces at 19850 TCL: Center of mass = 24.9221290994 -0.779409872361 -0.380675599054 TCL: atom 1: phi = 0.829826648921 TCL: Step 19850: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19859 TCL: Recalculating forces at 19860 TCL: Center of mass = 24.9316903793 -0.783210091842 -0.380717150516 TCL: atom 1: phi = 0.835225325029 TCL: Step 19860: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19869 TCL: Recalculating forces at 19870 TCL: Center of mass = 24.9420168116 -0.788033352659 -0.381065834674 TCL: atom 1: phi = 0.836921498274 TCL: Step 19870: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19879 TCL: Recalculating forces at 19880 TCL: Center of mass = 24.9543942158 -0.791660721966 -0.380908178554 TCL: atom 1: phi = 0.840540716624 TCL: Step 19880: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19889 TCL: Recalculating forces at 19890 TCL: Center of mass = 24.9654347494 -0.79472104586 -0.380130442097 TCL: atom 1: phi = 0.850279626894 TCL: Step 19890: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19899 TCL: Recalculating forces at 19900 TCL: Center of mass = 24.9774988948 -0.797659406847 -0.37776328892 TCL: atom 1: phi = 0.8584283445 TCL: Step 19900: Recalculated 305 forces TIMING: 19900 CPU: 275.66, 0.0144678/step Wall: 525.065, 0.0264997/step, 0.000736103 hours remaining, 15588 kB of memory in use. ENERGY: 19900 3423.5012 2444.8927 385.4345 39.3702 -44700.8849 4102.6874 0.0000 0.0000 9886.2325 -24418.7663 293.0682 -24269.3109 -24279.2005 293.2184 2089.4221 -734.5115 125000.0000 -319.9784 -321.9948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19900 WRITING COORDINATES TO DCD FILE AT STEP 19900 WRITING COORDINATES TO RESTART FILE AT STEP 19900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19900 FINISHED WRITING RESTART VELOCITIES TCL: Adding atoms prior to reconfiguring forces at 19909 TCL: Recalculating forces at 19910 TCL: Center of mass = 24.9878524219 -0.800678763029 -0.37706352394 TCL: atom 1: phi = 0.863738122445 TCL: Step 19910: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19919 TCL: Recalculating forces at 19920 TCL: Center of mass = 24.998496384 -0.80511858832 -0.376825892596 TCL: atom 1: phi = 0.86956047043 TCL: Step 19920: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19929 TCL: Recalculating forces at 19930 TCL: Center of mass = 25.0108211198 -0.809363452218 -0.373852111038 TCL: atom 1: phi = 0.878675188233 TCL: Step 19930: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19939 TCL: Recalculating forces at 19940 TCL: Center of mass = 25.0216460679 -0.814508903048 -0.369684995488 TCL: atom 1: phi = 0.881897812944 TCL: Step 19940: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19949 TCL: Recalculating forces at 19950 TCL: Center of mass = 25.0311671339 -0.818573350167 -0.365547761108 TCL: atom 1: phi = 0.888581391087 TCL: Step 19950: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19959 TCL: Recalculating forces at 19960 TCL: Center of mass = 25.0412211215 -0.821184606763 -0.361841649424 TCL: atom 1: phi = 0.894621718407 TCL: Step 19960: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19969 TCL: Recalculating forces at 19970 TCL: Center of mass = 25.0502442131 -0.825279480879 -0.358785675682 TCL: atom 1: phi = 0.902519827614 TCL: Step 19970: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19979 TCL: Recalculating forces at 19980 TCL: Center of mass = 25.0582153648 -0.828192156842 -0.356797793512 TCL: atom 1: phi = 0.896313306856 TCL: Step 19980: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19989 TCL: Recalculating forces at 19990 TCL: Center of mass = 25.0679445292 -0.831621240362 -0.355929051471 TCL: atom 1: phi = 0.898466392965 TCL: Step 19990: Recalculated 305 forces TCL: Adding atoms prior to reconfiguring forces at 19999 TCL: Recalculating forces at 20000 TCL: Center of mass = 25.0775956485 -0.835965302092 -0.355826437774 TCL: atom 1: phi = 0.903523860085 TCL: Step 20000: Recalculated 305 forces TIMING: 20000 CPU: 277.114, 0.0145378/step Wall: 527.718, 0.0265263/step, 0 hours remaining, 15588 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 3432.2698 2546.4074 381.6692 34.9716 -44776.5704 4125.9140 0.0000 0.0000 9849.8077 -24405.5307 291.9884 -24256.7361 -24264.6654 293.5634 1714.3201 -951.0116 125000.0000 -312.1480 -310.3313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 20000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 20000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 20000 ========================================== WallClock: 551.486328 CPUTime: 300.263367 Memory: 15588 kB