Charm++: standalone mode (not using charmrun) Charm++> Running in Multicore mode: 4 threads Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.7.0-0-g46f867c-namd-charm-6.7.0-build-2015-Dec-21-45876 Warning> Randomization of stack pointer is turned on in kernel, thread migration may not work! Run 'echo 0 > /proc/sys/kernel/randomize_va_space' as root to disable it, or try run with '+isomalloc_sync'. CharmLB> Load balancer assumes all CPUs are same. Charm++> cpu affinity enabled. Charm++> Running on 1 unique compute nodes (8-way SMP). Charm++> cpu topology info is gathered in 0.002 seconds. Info: Built with CUDA version 6000 Did not find +devices i,j,k,... argument, using all Pe 2 physical rank 2 binding to CUDA device 0 on champaign: 'GeForce GTX 1070' Mem: 8113MB Rev: 6.1 Pe 0 physical rank 0 will use CUDA device of pe 2 Pe 3 physical rank 3 will use CUDA device of pe 2 Pe 1 physical rank 1 will use CUDA device of pe 2 Info: NAMD 2.11 for Linux-x86_64-multicore-CUDA Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. 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 60700 for multicore-linux64-iccstatic Info: Built Mon Dec 21 10:47:12 CST 2015 by jim on despina.ks.uiuc.edu Info: 1 NAMD 2.11 Linux-x86_64-multicore-CUDA 4 champaign max Info: Running on 4 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0597482 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 9.17969 MB of memory in use based on /proc/self/stat Info: Configuration file is MDFF-step1.namd Info: Working in the current directory /home/max/Dropbox/tutorial/3.modelfit/rpn11_fit/run TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 80 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME MDFF-step1.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME MDFF-step1 Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME MDFF-step1.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 9 Info: SWITCHING OFF 10 Info: PAIRLIST DISTANCE 11 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 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 13.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: GRID FORCE ACTIVE Info: Please include this reference in published work using Info: the Gridforce module of NAMD: David Wells, Volha Abramkina, Info: and Aleksei Aksimentiev, J. Chem. Phys. 127:125101-10 (2007). Info: MGRIDFORCE key 0 Info: Potfile griddx0.dx Info: Scale 0.3 0.3 0.3 Info: File gridpdb0.pdb Info: Col O Info: ChargeCol B Info: VOffset 0 0 0 Info: Continuous K1 FALSE Info: Continuous K2 FALSE Info: Continuous K3 FALSE Info: Volts FALSE Info: Gridforce-Lite FALSE Info: INTERACTIVE MD ACTIVE Info: INTERACTIVE MD PORT 2000 Info: INTERACTIVE MD FREQ 1 Info: WILL AWAIT INTERACTIVE MD CONNECTION Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : WATER Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: NONBONDED FORCES EVALUATED EVERY 2 STEPS Info: RANDOM NUMBER SEED 1469783802 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB MDFF-step1.pdb Info: STRUCTURE FILE MDFF-step1.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS toppar_water_ions_namd.str Info: PARAMETERS toppar_all36_carb_glycopeptide.str Info: PARAMETERS par_all36_carb.prm Info: PARAMETERS par_all36_lipid.prm Info: PARAMETERS par_all36_prot.prm Info: PARAMETERS par_all36_cgenff.prm Info: PARAMETERS par_all36_na.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 917 BONDS Info: 2684 ANGLES Info: 6576 DIHEDRAL Info: 193 IMPROPER Info: 6 CROSSTERM Info: 350 VDW Info: 6 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.373102 Info: READING EXTRA BONDS FILE ssrestraints.txt Info: READING EXTRA BONDS FILE cispeptide.txt Info: READING EXTRA BONDS FILE chirality.txt Info: READ 108 EXTRA BONDS Info: READ 108 EXTRA ANGLES Info: READ 681 EXTRA DIHEDRALS Info: READ 596 EXTRA IMPROPERS Info: TIME FOR READING PDB FILE: 0.00334692 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 4481 ATOMS Info: 4624 BONDS Info: 8289 ANGLES Info: 12588 DIHEDRALS Info: 1388 IMPROPERS Info: 282 CROSSTERMS Info: 0 EXCLUSIONS Info: 0 RIGID BONDS Info: 1 GRIDS ACTIVE Info: 13443 DEGREES OF FREEDOM Info: 2236 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 2236 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 31899.5 amu Info: TOTAL CHARGE = -6 e Info: ***************************** Info: Info: Entering startup at 0.757107 s, 21.7617 MB of memory in use Info: Startup phase 0 took 4.81606e-05 s, 21.7812 MB of memory in use Info: ADDED 24462 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00318098 s, 21.7891 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 705 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 5.9557e-22 AT 9.99687 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 6.80795e-17 AT 9.99687 Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000290185 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.36772e-31 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.31322e-16 AT 9.99687 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 3.55429e-25 AT 9.99687 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 4.84505e-17 AT 9.99687 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00377068 AT 9.07951 Info: Updated CUDA LJ table with 350 x 350 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.0825179 s, 109.555 MB of memory in use Info: Startup phase 3 took 5.50747e-05 s, 109.719 MB of memory in use Info: Startup phase 4 took 0.000362873 s, 109.719 MB of memory in use Info: Startup phase 5 took 3.8147e-05 s, 109.723 MB of memory in use Info: PATCH GRID IS 4 BY 6 BY 4 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0372788 0.0669172 0.237839 Info: LARGEST PATCH (19) HAS 303 ATOMS Info: TORUS A SIZE 4 USING 0 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 1 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.001827 s, 110.492 MB of memory in use Info: Startup phase 7 took 3.00407e-05 s, 110.688 MB of memory in use Info: Startup phase 8 took 0.000141859 s, 111.133 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 6.50883e-05 s, 111.145 MB of memory in use Info: CREATING 1552 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Interactive MD listening on port 2000. Info: Found 297 unique exclusion lists needing 952 bytes Pe 2 hosts 0 local and 24 remote patches for pe 2 Pe 0 hosts 0 local and 21 remote patches for pe 2 Pe 1 hosts 0 local and 22 remote patches for pe 2 Pe 3 hosts 0 local and 29 remote patches for pe 2 Info: useSync: 0 useProxySync: 0 Info: Startup phase 10 took 0.00224185 s, 112.445 MB of memory in use Info: Startup phase 11 took 4.72069e-05 s, 112.668 MB of memory in use Info: Startup phase 12 took 0.00278497 s, 113.176 MB of memory in use Info: Finished startup at 0.850448 s, 113.289 MB of memory in use TCL: Minimizing for 400 steps Info: INTERACTIVE MD AWAITING CONNECTION Pe 2 has 0 local and 96 remote patches and 0 local and 848 remote computes. Info: IMD connection opened PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 0 2386.2152 1423.7719 3010.2294 102.0385 -28.5874 115691940.8317 0.0000 6842.4360 0.0000 115705676.9353 0.0000 115705676.9353 115705676.9353 0.0000 MINIMIZER SLOWLY MOVING 714 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 3841.3856 1942.8026 3278.7855 137.7179 -30.3256 81080350.0162 0.0000 6846.6458 0.0000 81096367.0280 0.0000 81096367.0280 81096367.0280 0.0000 MINIMIZER SLOWLY MOVING 597 ATOMS WITH BAD CONTACTS DOWNHILL The last position output (seq=1) takes 0.000 seconds, 127.547 MB of memory in use PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 6885.2268 2976.2565 3953.3636 228.4179 -31.8845 75431871.6788 0.0000 6850.2532 0.0000 75452733.3123 0.0000 75452733.3123 75452733.3123 0.0000 MINIMIZER SLOWLY MOVING 527 ATOMS WITH BAD CONTACTS DOWNHILL The last position output (seq=2) takes 0.000 seconds, 127.723 MB of memory in use PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 11590.2556 4623.0739 4876.1063 352.4808 -33.0170 62158848.1598 0.0000 6853.9436 0.0000 62187111.0030 0.0000 62187111.0030 62187111.0030 0.0000 MINIMIZER SLOWLY MOVING 475 ATOMS WITH BAD CONTACTS DOWNHILL The last position output (seq=3) takes 0.000 seconds, 127.766 MB of memory in use PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 16470.4829 6376.9449 6023.0536 494.0148 -33.6503 37431601.4065 0.0000 6857.1642 0.0000 37467789.4165 0.0000 37467789.4165 37467789.4165 0.0000 MINIMIZER SLOWLY MOVING 429 ATOMS WITH BAD CONTACTS DOWNHILL The last position output (seq=4) takes 0.000 seconds, 127.766 MB of memory in use PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 22685.5734 8313.1305 7157.4341 644.3822 -33.9208 14360091.8554 0.0000 6860.1264 0.0000 14405718.5812 0.0000 14405718.5812 14405718.5812 0.0000 MINIMIZER SLOWLY MOVING 355 ATOMS WITH BAD CONTACTS DOWNHILL The last position output (seq=5) takes 0.000 seconds, 127.766 MB of memory in use PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 29282.3148 9836.3732 8362.7027 766.2013 -32.9451 8974058.6383 0.0000 6863.0656 0.0000 9029136.3508 0.0000 9029136.3508 9029136.3508 0.0000 MINIMIZER SLOWLY MOVING 292 ATOMS WITH BAD CONTACTS DOWNHILL The last position output (seq=6) takes 0.000 seconds, 127.766 MB of memory in use PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 36229.8646 11261.9088 8412.1327 890.2538 -32.0863 3627069.1996 0.0000 6866.1484 0.0000 3690697.4215 0.0000 3690697.4215 3690697.4215 0.0000 MINIMIZER SLOWLY MOVING 233 ATOMS WITH BAD CONTACTS DOWNHILL The last position output (seq=7) takes 0.000 seconds, 127.766 MB of memory in use PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 43149.9324 12880.9064 9276.3488 939.8666 -31.6380 1486631.9261 0.0000 6868.6374 0.0000 1559715.9797 0.0000 1559715.9797 1559715.9797 0.0000 MINIMIZER SLOWLY MOVING 183 ATOMS WITH BAD CONTACTS DOWNHILL The last position output (seq=8) takes 0.000 seconds, 127.766 MB of memory in use PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 50539.5084 14623.3163 10130.4971 985.8723 -31.0267 632487.7304 0.0000 6871.0017 0.0000 715606.8994 0.0000 715606.8994 715606.8994 0.0000 MINIMIZER SLOWLY MOVING 139 ATOMS WITH BAD CONTACTS DOWNHILL The last position output (seq=9) takes 0.000 seconds, 127.766 MB of memory in use PRESSURE: 10 0 0 0 0 0 0 0 0 0 GPRESSURE: 10 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10 57461.3307 16077.4552 9569.3189 1017.6612 -30.7416 324494.2383 0.0000 6872.9968 0.0000 415462.2594 0.0000 415462.2594 415462.2594 0.0000 MINIMIZER SLOWLY MOVING 140 ATOMS WITH BAD CONTACTS DOWNHILL The last position output (seq=10) takes 0.000 seconds, 127.766 MB of memory in use PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 65174.3189 17631.9741 10414.7340 1055.9427 -30.3705 199600.1919 0.0000 6875.0739 0.0000 300721.8650 0.0000 300721.8650 300721.8650 0.0000 MINIMIZER SLOWLY MOVING 84 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 69689.8048 18399.0226 9784.2216 1048.7333 -30.0960 150553.9045 0.0000 6876.5546 0.0000 256322.1454 0.0000 256322.1454 256322.1454 0.0000 MINIMIZER SLOWLY MOVING 72 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 72540.5245 18595.6124 9709.3508 1067.2057 -29.8240 128575.4222 0.0000 6877.4657 0.0000 237335.7573 0.0000 237335.7573 237335.7573 0.0000 MINIMIZER SLOWLY MOVING 27 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 74305.7215 18710.0965 9725.4658 1075.0321 -29.9231 119436.7083 0.0000 6877.9852 0.0000 230101.0864 0.0000 230101.0864 230101.0864 0.0000 MINIMIZER SLOWLY MOVING 15 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 74770.9597 18817.6021 9687.7752 1075.6065 -29.8041 117281.6331 0.0000 6878.0861 0.0000 228481.8585 0.0000 228481.8585 228481.8585 0.0000 MINIMIZER SLOWLY MOVING 6 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 75461.0447 18839.7049 9684.4607 1075.6308 -29.8227 115241.8018 0.0000 6878.1976 0.0000 227151.0178 0.0000 227151.0178 227151.0178 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 75451.5916 18852.0285 9687.5818 1076.0656 -29.7768 114935.6991 0.0000 6878.1862 0.0000 226851.3759 0.0000 226851.3759 226851.3759 0.0000 MINIMIZER SLOWLY MOVING 1 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 75435.8405 18845.7006 9685.4023 1075.7979 -29.7829 114778.4250 0.0000 6878.1771 0.0000 226669.5605 0.0000 226669.5605 226669.5605 0.0000 MINIMIZER SLOWLY MOVING 1 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 75354.7655 18844.1997 9684.5553 1075.7995 -29.7716 114693.2204 0.0000 6878.1765 0.0000 226500.9454 0.0000 226500.9454 226500.9454 0.0000 LDB: ============= START OF LOAD BALANCING ============== 43.7902 LDB: ============== END OF LOAD BALANCING =============== 43.7903 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43.7906 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.19997e+09 TO 1.19997e+06 PRESSURE: 20 0 0 0 0 0 0 0 0 0 GPRESSURE: 20 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20 75851.3445 19186.5177 7685.7944 1039.1035 -28.9769 81007.6669 0.0000 6882.2577 0.0000 191623.7077 0.0000 191623.7077 191623.7077 0.0000 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 76810.9003 19870.1779 7682.4248 1142.0699 -28.3702 64490.1256 0.0000 6886.4358 0.0000 176853.7641 0.0000 176853.7641 176853.7641 0.0000 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 78235.1723 20903.6011 9485.3288 1393.0712 -27.9024 58210.9143 0.0000 6890.7171 0.0000 175090.9024 0.0000 175090.9024 175090.9024 0.0000 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 80120.0661 22261.1033 13118.7686 1912.6522 -27.4850 60503.6346 0.0000 6895.1009 0.0000 184783.8407 0.0000 184783.8407 184783.8407 0.0000 LINE MINIMIZER BRACKET: DX 4.21218e-05 4.21218e-05 DU -1762.86 9692.94 DUDX -1.84089e+08 9.56096e+07 3.78797e+08 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 77687.3657 20505.2012 8646.4066 1284.4972 -28.0672 59401.8944 0.0000 6889.2163 0.0000 174386.5142 0.0000 174386.5142 174386.5142 0.0000 LINE MINIMIZER BRACKET: DX 2.74731e-05 1.46487e-05 DU -2467.25 704.388 DUDX -1.84089e+08 844004 9.56096e+07 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.61123e+09 TO 1.61123e+06 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 77405.9890 20403.6543 8035.9873 1242.9809 -28.1749 55546.4188 0.0000 6889.4465 0.0000 169496.3020 0.0000 169496.3020 169496.3020 0.0000 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 77145.7486 20305.3655 7588.9530 1209.6032 -28.2758 53778.6891 0.0000 6889.6774 0.0000 166889.7611 0.0000 166889.7611 166889.7611 0.0000 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 76907.1981 20210.6842 7280.9752 1183.1131 -28.3711 52756.6099 0.0000 6889.9092 0.0000 165200.1187 0.0000 165200.1187 165200.1187 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 3.30807e+08 TO 330807 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 72644.4432 19590.7892 6442.9370 1074.4742 -28.4250 49906.2997 0.0000 6891.1145 0.0000 156521.6328 0.0000 156521.6328 156521.6328 0.0000 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 68574.9367 19021.5441 6666.1943 1030.6304 -28.4627 48895.2151 0.0000 6892.3457 0.0000 151052.4036 0.0000 151052.4036 151052.4036 0.0000 PRESSURE: 30 0 0 0 0 0 0 0 0 0 GPRESSURE: 30 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30 64710.5728 18507.1354 7598.9823 1043.4601 -28.4892 49871.9602 0.0000 6893.6004 0.0000 148597.2220 0.0000 148597.2220 148597.2220 0.0000 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 61063.2720 18051.2818 8964.2695 1103.0215 -28.4986 53877.8377 0.0000 6894.8792 0.0000 149926.0630 0.0000 149926.0630 149926.0630 0.0000 LINE MINIMIZER BRACKET: DX 3.20619e-05 3.20619e-05 DU -2455.18 1328.84 DUDX -1.24123e+08 -2.53386e+07 1.23151e+08 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 64001.6226 18416.0385 7831.1985 1051.4691 -28.4923 50343.2286 0.0000 6893.8410 0.0000 148508.9061 0.0000 148508.9061 148508.9061 0.0000 LINE MINIMIZER BRACKET: DX 6.08227e-06 2.59797e-05 DU -88.3159 1417.16 DUDX -2.53386e+07 -3.10509e+06 1.23151e+08 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 63701.2043 18377.7742 7934.7102 1055.3855 -28.4933 50579.0094 0.0000 6893.9441 0.0000 148513.5343 0.0000 148513.5343 148513.5343 0.0000 LINE MINIMIZER BRACKET: DX 6.08227e-06 2.59797e-06 DU -88.3159 4.62814 DUDX -2.53386e+07 -3.10509e+06 6.99196e+06 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 63906.0177 18403.8390 7863.8158 1052.6818 -28.4928 50415.7942 0.0000 6893.8738 0.0000 148507.5296 0.0000 148507.5296 148507.5296 0.0000 LINE MINIMIZER BRACKET: DX 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0 0 ENERGY: 45 53109.3571 17144.6659 5394.3793 999.5384 -28.7916 40670.7195 0.0000 6900.4319 0.0000 124190.3006 0.0000 124190.3006 124190.3006 0.0000 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 50775.7764 16943.0498 5653.2543 1015.9887 -28.7988 39643.5227 0.0000 6901.7123 0.0000 120904.5054 0.0000 120904.5054 120904.5054 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.08636e+08 TO 108636 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 48822.3463 16744.9349 5290.9973 1015.6550 -28.8965 38642.4676 0.0000 6902.8576 0.0000 117390.3622 0.0000 117390.3622 117390.3622 0.0000 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 46959.3589 16563.6513 5665.2328 1051.6227 -28.9922 38130.6351 0.0000 6904.0207 0.0000 115245.5294 0.0000 115245.5294 115245.5294 0.0000 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 45195.4435 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38514.7758 0.0000 6905.6856 0.0000 114119.0723 0.0000 114119.0723 114119.0723 0.0000 LINE MINIMIZER BRACKET: DX 1.45892e-05 2.8048e-06 DU -88.4514 0.729836 DUDX -1.10088e+07 -694275 1.44504e+06 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 44576.2918 16356.2187 6696.0938 1135.1064 -29.1195 38477.6794 0.0000 6905.6357 0.0000 114117.9062 0.0000 114117.9062 114117.9062 0.0000 LINE MINIMIZER BRACKET: DX 1.02008e-06 1.78472e-06 DU -0.436236 1.16607 DUDX -694275 76820.7 1.44504e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.06376e+08 TO 306376 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 43309.3422 16186.5626 6256.6706 1122.7962 -29.2412 36019.5472 0.0000 6906.8893 0.0000 109772.5670 0.0000 109772.5670 109772.5670 0.0000 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 42150.8462 16039.2558 5992.9533 1123.1792 -29.3609 34574.7348 0.0000 6908.1611 0.0000 106759.7695 0.0000 106759.7695 106759.7695 0.0000 MINIMIZER 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5.19628e-05 DU -347.905 1745.6 DUDX -2.42397e+07 1.05705e+07 6.21779e+07 PRESSURE: 60 0 0 0 0 0 0 0 0 0 GPRESSURE: 60 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60 37340.9054 15611.4194 6604.6559 1139.3533 -29.2697 32385.4273 0.0000 6910.9244 0.0000 99963.4159 0.0000 99963.4159 99963.4159 0.0000 LINE MINIMIZER BRACKET: DX 3.60564e-05 1.59064e-05 DU -431.787 83.882 DUDX -2.42397e+07 -425988 1.05705e+07 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 37291.4712 15607.8343 6644.1013 1141.9016 -29.2688 32397.1126 0.0000 6910.9565 0.0000 99964.1088 0.0000 99964.1088 99964.1088 0.0000 LINE MINIMIZER BRACKET: DX 3.60564e-05 1.59064e-06 DU -431.787 0.692853 DUDX -2.42397e+07 -425988 637687 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 37328.6727 15610.5298 6614.3637 1139.9795 -29.2696 32388.1985 0.0000 6910.9323 0.0000 99963.4069 0.0000 99963.4069 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ENERGY: 66 31470.7039 14899.9049 6725.8357 1205.4968 -29.8530 27314.4975 0.0000 6916.7084 0.0000 88503.2942 0.0000 88503.2942 88503.2942 0.0000 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 30994.6447 14837.6944 6192.8868 1182.1588 -29.9316 26951.9457 0.0000 6917.0572 0.0000 87046.4559 0.0000 87046.4559 87046.4559 0.0000 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 30539.3213 14783.2597 6001.8768 1179.2216 -30.0110 26808.6337 0.0000 6917.4087 0.0000 86199.7108 0.0000 86199.7108 86199.7108 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.09931e+08 TO 109931 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 30194.2836 14694.6464 5425.5628 1141.4038 -30.0236 26724.6678 0.0000 6917.6733 0.0000 85068.2141 0.0000 85068.2141 85068.2141 0.0000 PRESSURE: 70 0 0 0 0 0 0 0 0 0 GPRESSURE: 70 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70 29857.1658 14619.9648 5335.1934 1129.7906 -30.0375 26771.3890 0.0000 6917.9396 0.0000 84601.4056 0.0000 84601.4056 84601.4056 0.0000 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 29532.7996 14563.1328 5310.2232 1123.0251 -30.0534 27036.8747 0.0000 6918.2066 0.0000 84454.2086 0.0000 84454.2086 84454.2086 0.0000 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 29226.3267 14518.5793 5324.1642 1118.5428 -30.0757 27684.6299 0.0000 6918.4746 0.0000 84760.6418 0.0000 84760.6418 84760.6418 0.0000 LINE MINIMIZER BRACKET: DX 1.72138e-05 1.72138e-05 DU -147.197 306.433 DUDX -1.8007e+07 2.74273e+06 3.60299e+07 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 29571.3267 14569.2492 5311.1897 1123.7070 -30.0512 26988.5167 0.0000 6918.1742 0.0000 84452.1121 0.0000 84452.1121 84452.1121 0.0000 LINE MINIMIZER BRACKET: DX 1.51236e-05 2.0902e-06 DU -149.293 2.09644 DUDX -1.8007e+07 -282178 2.74273e+06 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 29567.0844 14568.5685 5311.0562 1123.6305 -30.0515 26993.5846 0.0000 6918.1777 0.0000 84452.0504 0.0000 84452.0504 84452.0504 0.0000 LINE MINIMIZER BRACKET: DX 2.29468e-07 1.86073e-06 DU -0.0617484 2.15819 DUDX -282178 41896.9 2.74273e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.95394e+07 TO 89539.4 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 28939.8777 14484.8287 5208.1238 1112.5071 -30.1057 26257.7812 0.0000 6918.8023 0.0000 82891.8152 0.0000 82891.8152 82891.8152 0.0000 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 28353.2344 14412.2150 5189.3022 1105.5054 -30.1610 25723.4889 0.0000 6919.4321 0.0000 81673.0169 0.0000 81673.0169 81673.0169 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.12683e+07 TO 41268.3 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 27407.8271 14289.0950 5022.3482 1099.3238 -30.2333 24953.2780 0.0000 6920.3503 0.0000 79661.9890 0.0000 79661.9890 79661.9890 0.0000 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 26510.1319 14183.0311 5086.6570 1106.0158 -30.3079 24287.4294 0.0000 6921.2787 0.0000 78064.2360 0.0000 78064.2360 78064.2360 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 4.13052e+07 TO 41305.2 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 25302.0567 13986.2900 5346.9494 1105.8988 -30.4323 23784.4933 0.0000 6922.2653 0.0000 76417.5212 0.0000 76417.5212 76417.5212 0.0000 PRESSURE: 80 0 0 0 0 0 0 0 0 0 GPRESSURE: 80 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80 24171.5446 13797.1459 6997.5014 1161.8082 -30.5619 23414.2227 0.0000 6923.2763 0.0000 76434.9371 0.0000 76434.9371 76434.9371 0.0000 LINE MINIMIZER BRACKET: DX 7.77263e-05 7.77263e-05 DU -1646.71 17.4158 DUDX -4.13052e+07 -7.12393e+06 5.47021e+06 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 24743.8993 13891.8491 6062.7305 1129.4433 -30.4942 23587.4059 0.0000 6922.7521 0.0000 76307.5860 0.0000 76307.5860 76307.5860 0.0000 LINE MINIMIZER BRACKET: DX 3.76781e-05 4.00482e-05 DU -109.935 127.351 DUDX -7.12393e+06 639197 5.47021e+06 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 24798.8741 13901.1119 5981.9015 1126.7137 -30.4881 23605.6381 0.0000 6922.7032 0.0000 76306.4543 0.0000 76306.4543 76306.4543 0.0000 LINE MINIMIZER BRACKET: DX 3.39103e-05 3.76781e-06 DU -111.067 1.13166 DUDX -7.12393e+06 38465 639197 LINE MINIMIZER REDUCING GRADIENT FROM 8.70836e+07 TO 87083.6 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 23247.8399 13604.1392 5189.1553 1083.3011 -30.6357 22988.0857 0.0000 6924.4268 0.0000 73006.3123 0.0000 73006.3123 73006.3123 0.0000 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 21886.6062 13375.2750 5069.1242 1082.9138 -30.7839 22482.0029 0.0000 6926.1718 0.0000 70791.3100 0.0000 70791.3100 70791.3100 0.0000 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 20718.8393 13218.4002 5317.7376 1105.4646 -30.9422 22136.4372 0.0000 6927.9398 0.0000 69393.8765 0.0000 69393.8765 69393.8765 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 1.00455e+08 TO 100455 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 20575.5782 13178.7992 5639.8466 1096.3564 -30.9320 21615.4796 0.0000 6928.2388 0.0000 69003.3668 0.0000 69003.3668 69003.3668 0.0000 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 20439.3419 13140.4198 5876.5505 1096.1867 -30.9209 21255.7441 0.0000 6928.5412 0.0000 68705.8632 0.0000 68705.8632 68705.8632 0.0000 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 20311.5041 13114.4622 6179.3698 1102.5808 -30.9125 20992.7709 0.0000 6928.8475 0.0000 68598.6228 0.0000 68598.6228 68598.6228 0.0000 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 20195.6828 13102.9709 6562.4573 1112.7750 -30.9062 20793.7355 0.0000 6929.1585 0.0000 68665.8738 0.0000 68665.8738 68665.8738 0.0000 LINE MINIMIZER BRACKET: DX 2.1924e-05 2.1924e-05 DU -107.24 67.2509 DUDX -1.00139e+07 -1.25084e+06 6.22808e+06 PRESSURE: 90 0 0 0 0 0 0 0 0 0 GPRESSURE: 90 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90 20293.8809 13111.8857 6230.1523 1103.8692 -30.9114 20960.5541 0.0000 6928.8923 0.0000 68598.3231 0.0000 68598.3231 68598.3231 0.0000 LINE MINIMIZER BRACKET: DX 3.17527e-06 1.87488e-05 DU -0.299784 67.5507 DUDX -1.25084e+06 -118302 6.22808e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.71975e+07 TO 57197.5 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 19959.6025 13030.9057 5689.6338 1068.7770 -30.9448 20528.1536 0.0000 6929.6192 0.0000 67175.7470 0.0000 67175.7470 67175.7470 0.0000 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 19678.6329 12982.1475 5655.9154 1064.8553 -30.9829 20236.7769 0.0000 6930.3552 0.0000 66517.7003 0.0000 66517.7003 66517.7003 0.0000 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 19452.8515 12968.1555 5889.8758 1079.9412 -31.0180 20059.1196 0.0000 6931.0998 0.0000 66350.0253 0.0000 66350.0253 66350.0253 0.0000 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 19284.3518 12985.7625 6367.6525 1114.2888 -31.0532 19986.5824 0.0000 6931.8519 0.0000 66639.4367 0.0000 66639.4367 66639.4367 0.0000 LINE MINIMIZER BRACKET: DX 3.6511e-05 3.6511e-05 DU -167.675 289.411 DUDX -1.07916e+07 1.45244e+06 1.48509e+07 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 19476.9862 12968.0667 5849.6171 1077.1777 -31.0141 20074.8902 0.0000 6931.0099 0.0000 66346.7337 0.0000 66346.7337 66346.7337 0.0000 LINE MINIMIZER BRACKET: DX 3.21246e-05 4.38635e-06 DU -170.967 3.29166 DUDX -1.07916e+07 -19268.3 1.45244e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.41915e+07 TO 54191.5 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 18986.3384 12912.7698 5174.4602 1045.9814 -31.0246 19671.7264 0.0000 6932.1974 0.0000 64692.4488 0.0000 64692.4488 64692.4488 0.0000 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 18556.6170 12885.2035 5172.3925 1046.5138 -31.0373 19378.6628 0.0000 6933.4007 0.0000 63941.7530 0.0000 63941.7530 63941.7530 0.0000 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 18187.7202 12857.1498 6179.4847 1090.1232 -31.0478 19205.5608 0.0000 6934.6183 0.0000 64423.6093 0.0000 64423.6093 64423.6093 0.0000 LINE MINIMIZER BRACKET: DX 3.8831e-05 3.8831e-05 DU -750.696 481.856 DUDX -3.23779e+07 -4.19699e+06 2.83468e+07 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 18506.6318 12882.9868 5239.8794 1049.5156 -31.0386 19349.7555 0.0000 6933.5538 0.0000 63931.2843 0.0000 63931.2843 63931.2843 0.0000 LDB: ============= START OF LOAD BALANCING ============== 43.9608 LDB: Largest compute 1187 load 0.006134 is 4.3% of average load 0.143536 LDB: Average compute 0.000356 is 0.2% of average load 0.143536 LDB: Partitioning computes with target load 0.014354 LDB: Increased migratable compute count from 576 to 576 LDB: Largest unpartitionable compute is 0.006134 LDB: ============== END OF LOAD BALANCING =============== 43.9613 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43.9616 LINE MINIMIZER BRACKET: DX 4.90704e-06 3.3924e-05 DU -10.4687 492.325 DUDX -4.19699e+06 79747.8 2.83468e+07 PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 Info: Initial time: 4 CPUs 0.00217903 s/step 0.0252203 days/ns 128.305 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 18511.5867 12883.2049 5232.3501 1049.1824 -31.0387 19352.5699 0.0000 6933.5385 0.0000 63931.3937 0.0000 63931.3937 63931.3937 0.0000 LINE MINIMIZER BRACKET: DX 4.90704e-07 3.3924e-05 DU -0.109432 492.325 DUDX -350780 79747.8 2.83468e+07 PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 18507.2838 12883.0155 5238.8778 1049.4713 -31.0387 19350.1322 0.0000 6933.5518 0.0000 63931.2936 0.0000 63931.2936 63931.2936 0.0000 LINE MINIMIZER BRACKET: DX 6.46268e-08 3.3924e-05 DU -0.00935879 492.325 DUDX 23049.9 79747.8 2.83468e+07 PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 18506.6318 12882.9868 5239.8794 1049.5156 -31.0386 19349.7553 0.0000 6933.5538 0.0000 63931.2841 0.0000 63931.2841 63931.2841 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7.86077e+07 TO 78607.7 PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 17929.3305 12781.3942 4986.6907 1012.3124 -31.0502 18900.5946 0.0000 6934.9984 0.0000 62514.2707 0.0000 62514.2707 62514.2707 0.0000 PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 17423.9653 12667.0398 5713.1842 1017.1170 -31.0637 18550.2859 0.0000 6936.4583 0.0000 62276.9869 0.0000 62276.9869 62276.9869 0.0000 PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 16996.1268 12573.7701 7013.4627 1049.8772 -31.0781 18298.8435 0.0000 6937.9332 0.0000 62838.9354 0.0000 62838.9354 62838.9354 0.0000 LINE MINIMIZER BRACKET: DX 2.61276e-05 2.61276e-05 DU -237.284 561.949 DUDX -3.01082e+07 9.07103e+06 3.20823e+07 PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 17543.2020 12693.9738 5460.8544 1012.7628 -31.0602 18628.6125 0.0000 6936.0922 0.0000 62244.4375 0.0000 62244.4375 62244.4375 0.0000 LINE MINIMIZER BRACKET: DX 1.95996e-05 6.52807e-06 DU -269.833 32.5494 DUDX -3.01082e+07 1.05365e+06 9.07103e+06 PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 17579.9311 12702.3121 5392.9359 1011.8182 -31.0591 18653.3025 0.0000 6935.9824 0.0000 62245.2231 0.0000 62245.2231 62245.2231 0.0000 LINE MINIMIZER BRACKET: DX 1.95996e-06 6.52807e-06 DU -0.785658 32.5494 DUDX -1.56275e+06 1.05365e+06 9.07103e+06 PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 17556.4561 12696.9810 5435.8089 1012.4004 -31.0598 18637.4824 0.0000 6936.0524 0.0000 62244.1215 0.0000 62244.1215 62244.1215 0.0000 LINE MINIMIZER BRACKET: DX 1.25006e-06 7.09902e-07 DU -1.10166 0.316006 DUDX -1.56275e+06 117623 1.05365e+06 PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 17558.7958 12697.5121 5431.4505 1012.3389 -31.0597 18639.0530 0.0000 6936.0454 0.0000 62244.1361 0.0000 62244.1361 62244.1361 0.0000 LINE MINIMIZER BRACKET: DX 1.25006e-07 7.09902e-07 DU -0.0145953 0.316006 DUDX -48463.5 117623 1.05365e+06 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.14898e+08 TO 114898 PRESSURE: 110 0 0 0 0 0 0 0 0 0 GPRESSURE: 110 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110 17391.7405 12617.9339 4797.6721 996.9075 -31.0593 18373.5303 0.0000 6936.2694 0.0000 61082.9944 0.0000 61082.9944 61082.9944 0.0000 PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 17234.6733 12535.8315 5264.5158 1017.3192 -31.0588 18200.1409 0.0000 6936.4961 0.0000 61157.9180 0.0000 61157.9180 61157.9180 0.0000 LINE MINIMIZER BRACKET: DX 2.12417e-05 2.12417e-05 DU -1161.14 74.9236 DUDX -1.14898e+08 -1.29039e+07 1.43132e+07 PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 17328.7736 12584.6219 4925.4644 1003.4519 -31.0591 18295.2727 0.0000 6936.3581 0.0000 61042.8835 0.0000 61042.8835 61042.8835 0.0000 LINE MINIMIZER BRACKET: DX 8.34093e-06 1.29008e-05 DU -40.1109 115.035 DUDX -1.29039e+07 1.75418e+06 1.43132e+07 PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 17337.0965 12589.0253 4902.8364 1002.4202 -31.0592 18304.9476 0.0000 6936.3462 0.0000 61041.6130 0.0000 61041.6130 61041.6130 0.0000 LINE MINIMIZER BRACKET: DX 7.22625e-06 1.11468e-06 DU -41.3814 1.27048 DUDX -1.29039e+07 188828 1.75418e+06 PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 17342.5076 12591.8909 4888.9489 1001.7724 -31.0593 18311.3581 0.0000 6936.3385 0.0000 61041.7570 0.0000 61041.7570 61041.7570 0.0000 LINE MINIMIZER BRACKET: DX 7.22625e-07 1.11468e-06 DU -0.144047 1.27048 DUDX -881386 188828 1.75418e+06 PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 17338.4115 12589.7216 4899.4002 1002.2610 -31.0591 18306.4984 0.0000 6936.3443 0.0000 61041.5779 0.0000 61041.5779 61041.5779 0.0000 LINE MINIMIZER BRACKET: DX 5.46861e-07 1.75765e-07 DU -0.179108 0.0350612 DUDX -881386 -67354.7 188828 LINE MINIMIZER REDUCING GRADIENT FROM 3.80278e+07 TO 38027.8 PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 16750.7123 12422.8180 4668.0970 976.9364 -31.1152 17775.0831 0.0000 6937.1491 0.0000 59499.6807 0.0000 59499.6807 59499.6807 0.0000 PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 16255.2771 12299.9278 5260.0998 1000.9638 -31.1859 17439.3488 0.0000 6937.9670 0.0000 59162.3985 0.0000 59162.3985 59162.3985 0.0000 PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 15856.8997 12220.6288 6568.1936 1064.8335 -31.2606 17267.2461 0.0000 6938.7981 0.0000 59885.3393 0.0000 59885.3393 59885.3393 0.0000 LINE MINIMIZER BRACKET: DX 6.08565e-05 6.08565e-05 DU -337.282 722.941 DUDX -1.48084e+07 3.54439e+06 1.92585e+07 PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 16344.4611 12320.3761 5085.1522 992.9701 -31.1716 17491.5437 0.0000 6937.8065 0.0000 59141.1380 0.0000 59141.1380 59141.1380 0.0000 LDB: ============= START OF LOAD BALANCING ============== 44.0046 LDB: ============== END OF LOAD BALANCING =============== 44.0047 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44.0049 LINE MINIMIZER BRACKET: DX 4.89875e-05 1.1869e-05 DU -358.543 21.2605 DUDX -1.48084e+07 31873.3 3.54439e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.94154e+07 TO 39415.4 PRESSURE: 120 0 0 0 0 0 0 0 0 0 GPRESSURE: 120 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120 15843.5020 12195.7812 4783.0184 977.0242 -31.1830 17129.0038 0.0000 6938.8005 0.0000 57835.9471 0.0000 57835.9471 57835.9471 0.0000 PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 15420.3354 12100.1959 4871.5907 980.7645 -31.1933 16856.5781 0.0000 6939.8059 0.0000 57138.0770 0.0000 57138.0770 57138.0770 0.0000 PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 15076.7559 12033.0564 5324.2511 1002.8858 -31.2125 16669.1179 0.0000 6940.8241 0.0000 57015.6787 0.0000 57015.6787 57015.6787 0.0000 PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 14815.4687 11993.8285 6002.1008 1039.2323 -31.2352 16580.9744 0.0000 6941.8545 0.0000 57342.2240 0.0000 57342.2240 57342.2240 0.0000 LINE MINIMIZER BRACKET: DX 4.14162e-05 4.14162e-05 DU -122.398 326.545 DUDX -9.24063e+06 3.09718e+06 1.32214e+07 PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 15156.9515 12047.5405 5182.2823 995.7576 -31.2073 16708.1416 0.0000 6940.5624 0.0000 57000.0286 0.0000 57000.0286 57000.0286 0.0000 LINE MINIMIZER BRACKET: DX 3.08195e-05 1.05967e-05 DU -138.048 15.6501 DUDX -9.24063e+06 289815 3.09718e+06 PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 15181.2789 12052.0999 5143.9352 993.8598 -31.2057 16720.6911 0.0000 6940.4864 0.0000 57001.1455 0.0000 57001.1455 57001.1455 0.0000 LINE MINIMIZER BRACKET: DX 3.08195e-06 1.05967e-05 DU -1.11698 15.6501 DUDX -562517 289815 3.09718e+06 PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 15162.3173 12048.5399 5173.6422 995.3289 -31.2069 16710.8661 0.0000 6940.5455 0.0000 57000.0331 0.0000 57000.0331 57000.0331 0.0000 LINE MINIMIZER BRACKET: DX 6.8471e-07 1.05967e-05 DU -0.00450646 15.6501 DUDX 101974 289815 3.09718e+06 PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 15156.9515 12047.5405 5182.2823 995.7576 -31.2073 16708.1417 0.0000 6940.5624 0.0000 57000.0286 0.0000 57000.0286 57000.0286 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3.76582e+07 TO 37658.2 PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 14786.2193 11953.2648 4884.0206 997.4557 -31.2493 16477.8957 0.0000 6941.6448 0.0000 56009.2518 0.0000 56009.2518 56009.2518 0.0000 PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 14467.7814 11877.1053 4911.5756 1017.5707 -31.2915 16292.1880 0.0000 6942.7326 0.0000 55477.6619 0.0000 55477.6619 55477.6619 0.0000 PRESSURE: 130 0 0 0 0 0 0 0 0 0 GPRESSURE: 130 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130 14202.9759 11814.5535 5430.8948 1066.5508 -31.3321 16161.3641 0.0000 6943.8259 0.0000 55588.8328 0.0000 55588.8328 55588.8328 0.0000 LINE MINIMIZER BRACKET: DX 3.36466e-05 3.36466e-05 DU -531.59 111.171 DUDX -2.23476e+07 -7.72068e+06 1.50271e+07 PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 14368.8726 11854.0409 5021.5943 1030.6380 -31.3059 16239.5646 0.0000 6943.1148 0.0000 55426.5193 0.0000 55426.5193 55426.5193 0.0000 LINE MINIMIZER BRACKET: DX 1.17814e-05 2.18652e-05 DU -51.1427 162.314 DUDX -7.72068e+06 -288767 1.50271e+07 PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 14351.2448 11849.9184 5049.9835 1033.5327 -31.3086 16230.5823 0.0000 6943.1858 0.0000 55427.1390 0.0000 55427.1390 55427.1390 0.0000 LINE MINIMIZER BRACKET: DX 1.17814e-05 2.18652e-06 DU -51.1427 0.619729 DUDX -7.72068e+06 -288767 1.25732e+06 PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 14364.4030 11852.9965 5028.5032 1031.3537 -31.3067 16237.2728 0.0000 6943.1327 0.0000 55426.3552 0.0000 55426.3552 55426.3552 0.0000 LINE MINIMIZER BRACKET: DX 5.51726e-07 1.63479e-06 DU -0.164085 0.783814 DUDX -288767 96852.9 1.25732e+06 PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 14364.9512 11853.1246 5027.6454 1031.2652 -31.3066 16237.5529 0.0000 6943.1305 0.0000 55426.3633 0.0000 55426.3633 55426.3633 0.0000 LINE MINIMIZER BRACKET: DX 6.77685e-08 1.63479e-06 DU -0.00810024 0.783814 DUDX 49258.1 96852.9 1.25732e+06 PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 14364.4030 11852.9965 5028.5032 1031.3537 -31.3067 16237.2728 0.0000 6943.1327 0.0000 55426.3551 0.0000 55426.3551 55426.3551 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3.78763e+07 TO 37876.3 PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 13954.0566 11739.0700 4786.5216 1005.3140 -31.3614 15895.8108 0.0000 6944.5313 0.0000 54293.9429 0.0000 54293.9429 54293.9429 0.0000 PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 13596.4119 11643.6412 4697.3860 988.6153 -31.4202 15600.2793 0.0000 6945.9368 0.0000 53440.8503 0.0000 53440.8503 53440.8503 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 2.48356e+07 TO 24835.6 PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 13385.1612 11587.9677 4651.9331 938.6115 -31.3574 15161.7865 0.0000 6946.4100 0.0000 52640.5126 0.0000 52640.5126 52640.5126 0.0000 PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 13220.4613 11538.5206 5166.2498 923.3343 -31.3036 14854.3815 0.0000 6946.8875 0.0000 52618.5314 0.0000 52618.5314 52618.5314 0.0000 PRESSURE: 140 0 0 0 0 0 0 0 0 0 GPRESSURE: 140 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140 13099.9644 11492.5545 6137.1722 933.7351 -31.2582 14635.1784 0.0000 6947.3693 0.0000 53214.7156 0.0000 53214.7156 53214.7156 0.0000 LINE MINIMIZER BRACKET: DX 5.954e-05 5.954e-05 DU -21.9812 596.184 DUDX -5.83946e+06 4.7082e+06 1.49166e+07 PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 13291.1973 11560.5653 4873.4127 927.1190 -31.3282 14983.5776 0.0000 6946.6656 0.0000 52551.2093 0.0000 52551.2093 52551.2093 0.0000 LINE MINIMIZER BRACKET: DX 3.19346e-05 2.76054e-05 DU -89.3032 67.322 DUDX -5.83946e+06 -202482 4.7082e+06 PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 13283.6903 11558.3009 4898.3061 926.4889 -31.3258 14969.7446 0.0000 6946.6877 0.0000 52551.8928 0.0000 52551.8928 52551.8928 0.0000 LINE MINIMIZER BRACKET: DX 3.19346e-05 2.76054e-06 DU -89.3032 0.683513 DUDX -5.83946e+06 -202482 285000 PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 13289.5002 11560.0546 4878.9295 926.9724 -31.3277 14980.4606 0.0000 6946.6706 0.0000 52551.2602 0.0000 52551.2602 52551.2602 0.0000 LINE MINIMIZER BRACKET: DX 3.19346e-05 6.20951e-07 DU -89.3032 0.0508821 DUDX -5.83946e+06 -202482 -93116.7 PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 13291.1973 11560.5653 4873.4127 927.1190 -31.3282 14983.5775 0.0000 6946.6656 0.0000 52551.2092 0.0000 52551.2092 52551.2092 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3.1427e+07 TO 31427 PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 13064.8789 11473.6128 4735.7592 910.1507 -31.2865 14609.2281 0.0000 6947.4365 0.0000 51709.7796 0.0000 51709.7796 51709.7796 0.0000 PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 12908.7929 11405.1589 5079.1385 913.1384 -31.2531 14359.6277 0.0000 6948.2193 0.0000 51582.8226 0.0000 51582.8226 51582.8226 0.0000 PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 12820.9474 11358.5347 5814.6420 935.2058 -31.2199 14201.5965 0.0000 6949.0122 0.0000 52048.7187 0.0000 52048.7187 52048.7187 0.0000 LINE MINIMIZER BRACKET: DX 4.26822e-05 4.26822e-05 DU -126.957 465.896 DUDX -1.05777e+07 4.20373e+06 1.70496e+07 PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 12947.3529 11423.0290 4936.5912 910.3251 -31.2627 14422.1506 0.0000 6947.9890 0.0000 51556.1751 0.0000 51556.1751 51556.1751 0.0000 LINE MINIMIZER BRACKET: DX 3.01843e-05 1.24979e-05 DU -153.604 26.6475 DUDX -1.05777e+07 55833 4.20373e+06 PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 12957.5473 11427.6222 4907.2891 909.8894 -31.2649 14438.5061 0.0000 6947.9335 0.0000 51557.5226 0.0000 51557.5226 51557.5226 0.0000 LINE MINIMIZER BRACKET: DX 3.01843e-06 1.24979e-05 DU -1.34749 26.6475 DUDX -952288 55833 4.20373e+06 PRESSURE: 150 0 0 0 0 0 0 0 0 0 GPRESSURE: 150 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150 12948.3569 11423.4835 4933.5715 910.2773 -31.2630 14423.7565 0.0000 6947.9834 0.0000 51556.1662 0.0000 51556.1662 51556.1662 0.0000 LINE MINIMIZER BRACKET: DX 2.71659e-06 3.01843e-07 DU -1.35647 0.00897704 DUDX -952288 -44790.4 55833 LINE MINIMIZER REDUCING GRADIENT FROM 4.09834e+07 TO 40983.4 PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 12777.2329 11340.3278 4513.8941 892.8204 -31.2252 14145.8509 0.0000 6948.9274 0.0000 50587.8283 0.0000 50587.8283 50587.8283 0.0000 PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 12681.1136 11278.8142 4511.1461 896.8960 -31.1847 13930.6463 0.0000 6949.8825 0.0000 50217.3141 0.0000 50217.3141 50217.3141 0.0000 PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 12656.0301 11241.6892 4885.1417 921.2338 -31.1413 13766.5306 0.0000 6950.8502 0.0000 50390.3343 0.0000 50390.3343 50390.3343 0.0000 LINE MINIMIZER BRACKET: DX 3.10548e-05 3.10548e-05 DU -370.514 173.02 DUDX -2.13984e+07 -3.05399e+06 1.49325e+07 PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 12671.6047 11270.3993 4550.0423 899.7316 -31.1771 13898.0292 0.0000 6950.0529 0.0000 50208.6830 0.0000 50208.6830 50208.6830 0.0000 LINE MINIMIZER BRACKET: DX 5.49774e-06 2.5557e-05 DU -8.63109 181.651 DUDX -3.05399e+06 -89059.7 1.49325e+07 PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 12667.9361 11266.7538 4571.9165 901.2551 -31.1737 13883.3992 0.0000 6950.1322 0.0000 50210.2191 0.0000 50210.2191 50210.2191 0.0000 LINE MINIMIZER BRACKET: DX 5.49774e-06 2.5557e-06 DU -8.63109 1.53612 DUDX -3.05399e+06 -89059.7 1.28891e+06 PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 12671.2164 11270.0271 4552.1213 899.8781 -31.1769 13896.5473 0.0000 6950.0608 0.0000 50208.6742 0.0000 50208.6742 50208.6742 0.0000 LINE MINIMIZER BRACKET: DX 2.5557e-07 2.30013e-06 DU -0.00882596 1.54495 DUDX -89059.7 48576.5 1.28891e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.11645e+07 TO 21164.5 PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 12414.0503 11158.6792 4695.4414 903.2510 -31.0702 13555.0408 0.0000 6951.4663 0.0000 49646.8588 0.0000 49646.8588 49646.8588 0.0000 PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 12204.9134 11059.7756 5127.5381 918.1021 -30.9606 13259.2869 0.0000 6952.8871 0.0000 49491.5426 0.0000 49491.5426 49491.5426 0.0000 PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 12043.3129 10983.4951 5598.0728 939.6809 -30.8483 13016.9180 0.0000 6954.3225 0.0000 49504.9541 0.0000 49504.9541 49504.9541 0.0000 LINE MINIMIZER BRACKET: DX 5.94059e-05 5.94059e-05 DU -155.316 13.4115 DUDX -3.60767e+06 -1.4886e+06 2.21215e+06 PRESSURE: 160 0 0 0 0 0 0 0 0 0 GPRESSURE: 160 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 160 12128.9324 11023.6783 5322.2579 926.2950 -30.9121 13146.7953 0.0000 6953.5086 0.0000 49470.5553 0.0000 49470.5553 49470.5553 0.0000 LINE MINIMIZER BRACKET: DX 2.57914e-05 3.36145e-05 DU -20.9872 34.3987 DUDX -1.4886e+06 -82579.1 2.21215e+06 PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 12119.6882 11019.3062 5348.5408 927.4844 -30.9058 13132.9212 0.0000 6953.5897 0.0000 49470.6248 0.0000 49470.6248 49470.6248 0.0000 LINE MINIMIZER BRACKET: DX 2.57914e-05 3.36145e-06 DU -20.9872 0.0694067 DUDX -1.4886e+06 -82579.1 124276 LINE MINIMIZER REDUCING GRADIENT FROM 4.06927e+07 TO 40692.7 PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 11779.8443 10898.3581 4948.4361 906.3717 -30.8627 12817.2480 0.0000 6955.1026 0.0000 48274.4981 0.0000 48274.4981 48274.4981 0.0000 PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 11484.1646 10802.3451 4938.2259 905.4681 -30.8151 12536.2943 0.0000 6956.6228 0.0000 47592.3057 0.0000 47592.3057 47592.3057 0.0000 PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 11235.8772 10732.4984 5178.7413 918.8825 -30.7633 12298.5800 0.0000 6958.1509 0.0000 47291.9669 0.0000 47291.9669 47291.9669 0.0000 PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 11038.7121 10688.2645 5595.4050 943.8814 -30.7106 12118.5941 0.0000 6959.6871 0.0000 47313.8335 0.0000 47313.8335 47313.8335 0.0000 LINE MINIMIZER BRACKET: DX 3.71756e-05 3.71756e-05 DU -300.339 21.8666 DUDX -1.28019e+07 -3.59143e+06 4.64743e+06 PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 11144.6745 10710.4270 5339.2786 928.3115 -30.7405 12213.0294 0.0000 6958.8099 0.0000 47263.7905 0.0000 47263.7905 47263.7905 0.0000 LINE MINIMIZER BRACKET: DX 1.5972e-05 2.12037e-05 DU -28.1764 50.043 DUDX -3.59143e+06 37780 4.64743e+06 LINE MINIMIZER REDUCING GRADIENT FROM 6.08669e+07 TO 60866.9 PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 10831.6716 10621.0166 4843.2799 910.9582 -30.6571 11943.1679 0.0000 6960.4314 0.0000 46079.8685 0.0000 46079.8685 46079.8685 0.0000 PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 10577.1359 10554.9745 4694.2171 914.2978 -30.5722 11745.8692 0.0000 6962.0601 0.0000 45417.9824 0.0000 45417.9824 45417.9824 0.0000 PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 10385.4082 10511.5595 4762.4208 929.9596 -30.4923 11639.4645 0.0000 6963.6965 0.0000 45162.0169 0.0000 45162.0169 45162.0169 0.0000 PRESSURE: 170 0 0 0 0 0 0 0 0 0 GPRESSURE: 170 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 170 10260.8070 10489.8007 4985.0296 953.3635 -30.4104 11669.3067 0.0000 6965.3415 0.0000 45293.2385 0.0000 45293.2385 45293.2385 0.0000 LINE MINIMIZER BRACKET: DX 2.46048e-05 2.46048e-05 DU -255.965 131.222 DUDX -1.8016e+07 -2.35974e+06 1.36856e+07 PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 10361.8324 10506.8253 4787.6584 933.1153 -30.4801 11633.7623 0.0000 6963.9482 0.0000 45156.6620 0.0000 45156.6620 45156.6620 0.0000 LINE MINIMIZER BRACKET: DX 3.77366e-06 2.08311e-05 DU -5.35496 136.577 DUDX -2.35974e+06 42053.5 1.36856e+07 LINE MINIMIZER REDUCING GRADIENT FROM 4.08001e+07 TO 40800.1 PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 9949.7838 10400.3331 4530.2694 928.8481 -30.3086 11112.6495 0.0000 6966.0135 0.0000 43857.5889 0.0000 43857.5889 43857.5889 0.0000 PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 9649.0897 10327.3934 4660.3796 951.9071 -30.1377 10715.8574 0.0000 6968.1033 0.0000 43242.5927 0.0000 43242.5927 43242.5927 0.0000 PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 9468.3316 10290.6422 5075.3106 997.0745 -29.9666 10425.0443 0.0000 6970.2176 0.0000 43196.6542 0.0000 43196.6542 43196.6542 0.0000 PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 9415.8404 10290.4110 5716.7474 1061.0233 -29.7951 10238.8658 0.0000 6972.3560 0.0000 43665.4488 0.0000 43665.4488 43665.4488 0.0000 LINE MINIMIZER BRACKET: DX 4.14581e-05 4.14581e-05 DU -45.9385 468.795 DUDX -7.62685e+06 5.29242e+06 1.72452e+07 PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 9527.9802 10301.3973 4873.4571 975.9453 -30.0372 10532.8342 0.0000 6969.3405 0.0000 43150.9173 0.0000 43150.9173 43150.9173 0.0000 LINE MINIMIZER BRACKET: DX 2.43177e-05 1.71404e-05 DU -91.6753 45.7369 DUDX -7.62685e+06 92053.7 5.29242e+06 PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 9538.1855 10303.4303 4848.1513 973.2206 -30.0473 10549.5498 0.0000 6969.2164 0.0000 43151.7066 0.0000 43151.7066 43151.7066 0.0000 LINE MINIMIZER BRACKET: DX 2.43177e-06 1.71404e-05 DU -0.78924 45.7369 DUDX -659980 92053.7 5.29242e+06 PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 9529.0866 10301.6157 4870.6195 975.6408 -30.0385 10534.6731 0.0000 6969.3268 0.0000 43150.9240 0.0000 43150.9240 43150.9240 0.0000 LINE MINIMIZER BRACKET: DX 2.68663e-07 1.71404e-05 DU -0.00668854 45.7369 DUDX 9167.31 92053.7 5.29242e+06 PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 9527.9802 10301.3973 4873.4571 975.9453 -30.0372 10532.8342 0.0000 6969.3405 0.0000 43150.9173 0.0000 43150.9173 43150.9173 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 3.29691e+07 TO 32969.1 PRESSURE: 180 0 0 0 0 0 0 0 0 0 GPRESSURE: 180 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 180 9122.2198 10204.1674 4582.0508 954.7956 -29.8882 10017.8438 0.0000 6971.6060 0.0000 41822.7951 0.0000 41822.7951 41822.7951 0.0000 PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 8834.3432 10147.4070 4606.3732 950.3448 -29.7490 9625.5085 0.0000 6973.9061 0.0000 41108.1339 0.0000 41108.1339 41108.1339 0.0000 PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 8667.3869 10131.4275 4915.0584 962.4540 -29.6170 9316.2242 0.0000 6976.2407 0.0000 40939.1747 0.0000 40939.1747 40939.1747 0.0000 PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 8624.5459 10156.6444 5463.2274 991.4031 -29.4846 9079.9467 0.0000 6978.6083 0.0000 41264.8911 0.0000 41264.8911 41264.8911 0.0000 LINE MINIMIZER BRACKET: DX 4.99519e-05 4.99519e-05 DU -168.959 325.716 DUDX -8.67592e+06 1.76668e+06 1.11499e+07 PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 8687.2998 10131.2545 4843.6976 959.1883 -29.6393 9363.9820 0.0000 6975.8378 0.0000 40931.6207 0.0000 40931.6207 40931.6207 0.0000 LINE MINIMIZER BRACKET: DX 4.13825e-05 8.56934e-06 DU -176.513 7.55396 DUDX -8.67592e+06 48625.2 1.76668e+06 PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 8698.2189 10131.6043 4811.8526 957.7884 -29.6505 9387.8241 0.0000 6975.6436 0.0000 40933.2815 0.0000 40933.2815 40933.2815 0.0000 LINE MINIMIZER BRACKET: DX 4.13825e-06 8.56934e-06 DU -1.66073 7.55396 DUDX -792344 48625.2 1.76668e+06 PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 8688.3536 10131.2768 4840.4355 959.0431 -29.6408 9366.3457 0.0000 6975.8184 0.0000 40931.6323 0.0000 40931.6323 40931.6323 0.0000 LINE MINIMIZER BRACKET: DX 4.13825e-07 8.56934e-06 DU -0.0116237 7.55396 DUDX -35146.3 48625.2 1.76668e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.86341e+07 TO 28634.1 PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 8369.8552 10062.7054 4508.3972 953.2338 -29.4657 8958.1026 0.0000 6977.9520 0.0000 39800.7805 0.0000 39800.7805 39800.7805 0.0000 PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 8138.9956 10029.1279 4537.0460 957.1367 -29.2924 8613.3858 0.0000 6980.1080 0.0000 39226.5076 0.0000 39226.5076 39226.5076 0.0000 PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 7996.9559 10032.7305 4816.8403 969.5669 -29.1217 8320.4274 0.0000 6982.2824 0.0000 39089.6817 0.0000 39089.6817 39089.6817 0.0000 PRESSURE: 190 0 0 0 0 0 0 0 0 0 GPRESSURE: 190 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 190 7945.3691 10074.2219 5313.1038 992.3757 -28.9528 8074.2205 0.0000 6989.2729 0.0000 39359.6111 0.0000 39359.6111 39359.6111 0.0000 LINE MINIMIZER BRACKET: DX 4.97035e-05 4.97035e-05 DU -136.826 269.929 DUDX -6.9274e+06 1.31698e+06 9.37654e+06 PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 8013.8523 10029.5806 4756.6162 966.9108 -29.1491 8364.5752 0.0000 6981.9295 0.0000 39084.3154 0.0000 39084.3154 39084.3154 0.0000 LINE MINIMIZER BRACKET: DX 4.16615e-05 8.04194e-06 DU -142.192 5.36628 DUDX -6.9274e+06 16629.5 1.31698e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.55378e+07 TO 25537.8 PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 7688.0973 9965.4851 4524.4055 916.8457 -29.0536 8029.7973 0.0000 6988.7256 0.0000 38084.3028 0.0000 38084.3028 38084.3028 0.0000 PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 7448.3597 9929.8012 4581.6496 884.7719 -28.9618 7737.7791 0.0000 6990.7305 0.0000 37544.1302 0.0000 37544.1302 37544.1302 0.0000 PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 7294.8438 9922.5623 4903.0105 869.6817 -28.8720 7489.8560 0.0000 6992.7430 0.0000 37443.8252 0.0000 37443.8252 37443.8252 0.0000 PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 7227.9400 9943.8023 5444.0349 870.2452 -28.7838 7288.9194 0.0000 6994.7620 0.0000 37740.9200 0.0000 37740.9200 37740.9200 0.0000 LINE MINIMIZER BRACKET: DX 4.92873e-05 4.92873e-05 DU -100.305 297.095 DUDX -6.36212e+06 2.13094e+06 9.81457e+06 PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 7325.8813 9921.7038 4798.1775 871.9984 -28.8947 7548.9360 0.0000 6992.2277 0.0000 37430.0300 0.0000 37430.0300 37430.0300 0.0000 LINE MINIMIZER BRACKET: DX 3.66821e-05 1.26053e-05 DU -114.1 13.7953 DUDX -6.36212e+06 48678 2.13094e+06 PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 7335.9763 9921.8039 4770.4595 872.8679 -28.9013 7566.7009 0.0000 6992.0778 0.0000 37430.9849 0.0000 37430.9849 37430.9849 0.0000 LINE MINIMIZER BRACKET: DX 3.66821e-06 1.26053e-05 DU -0.954943 13.7953 DUDX -567574 48678 2.13094e+06 PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 7326.8692 9921.7067 4795.3482 872.0813 -28.8954 7550.6961 0.0000 6992.2127 0.0000 37430.0188 0.0000 37430.0188 37430.0188 0.0000 LINE MINIMIZER BRACKET: DX 3.30139e-06 3.66821e-07 DU -0.966084 0.0111414 DUDX -567574 -12724.9 48678 LINE MINIMIZER REDUCING GRADIENT FROM 3.58289e+07 TO 35828.9 PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 7104.5779 9869.0091 4518.1839 835.5642 -28.7836 7280.0160 0.0000 6994.0806 0.0000 36572.6482 0.0000 36572.6482 36572.6482 0.0000 LDB: ============= START OF LOAD BALANCING ============== 44.1735 LDB: Largest compute 1187 load 0.006565 is 4.6% of average load 0.142205 LDB: Average compute 0.000352 is 0.2% of average load 0.142205 LDB: TIME 44.1738 LOAD: AVG 0.142205 MAX 0.154252 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 128.582 MB LDB: TIME 44.174 LOAD: AVG 0.142205 MAX 0.170645 PROXIES: TOTAL 102 MAXPE 33 MAXPATCH 2 TorusLB MEM: 128.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 44.1743 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44.1745 PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 Info: Initial time: 4 CPUs 0.00211927 s/step 0.0245286 days/ns 128.633 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 6972.9486 9840.0364 4595.7075 816.0322 -28.6733 7045.1763 0.0000 6995.9570 0.0000 36237.1846 0.0000 36237.1846 36237.1846 0.0000 PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 6930.4714 9836.0391 4929.1471 810.0731 -28.5632 6846.5137 0.0000 6997.8413 0.0000 36321.5225 0.0000 36321.5225 36321.5225 0.0000 LINE MINIMIZER BRACKET: DX 3.32899e-05 3.32899e-05 DU -335.464 84.3379 DUDX -1.71724e+07 -3.472e+06 8.34461e+06 PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 6951.5746 9836.2899 4668.2200 812.9765 -28.6415 6984.0009 0.0000 6996.5009 0.0000 36220.9213 0.0000 36220.9213 36220.9213 0.0000 LINE MINIMIZER BRACKET: DX 9.62316e-06 2.36667e-05 DU -16.2633 100.601 DUDX -3.472e+06 71118.1 8.34461e+06 PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 6953.3778 9836.5700 4660.0566 813.2326 -28.6446 6989.9771 0.0000 6996.4465 0.0000 36221.0159 0.0000 36221.0159 36221.0159 0.0000 LINE MINIMIZER BRACKET: DX 9.62316e-07 2.36667e-05 DU -0.0946232 100.601 DUDX -277492 71118.1 8.34461e+06 PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 6951.9469 9836.3469 4666.4904 813.0293 -28.6422 6985.2525 0.0000 6996.4895 0.0000 36220.9133 0.0000 36220.9133 36220.9133 0.0000 LINE MINIMIZER BRACKET: DX 7.6037e-07 2.01946e-07 DU -0.102615 0.00799216 DUDX -277492 -1954.74 71118.1 LINE MINIMIZER REDUCING GRADIENT FROM 2.07232e+07 TO 20723.2 PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 6704.6654 9741.3599 4444.6812 783.0635 -28.5601 6686.2529 0.0000 6998.2691 0.0000 35329.7319 0.0000 35329.7319 35329.7319 0.0000 PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 6550.0706 9674.1683 4430.4666 767.4526 -28.4753 6436.1473 0.0000 7000.0637 0.0000 34829.8938 0.0000 34829.8938 34829.8938 0.0000 PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 6484.9257 9635.5218 4601.7847 764.7249 -28.3860 6231.7594 0.0000 7001.8739 0.0000 34692.2044 0.0000 34692.2044 34692.2044 0.0000 PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 6506.2478 9626.4601 4934.9238 773.5705 -28.2914 6072.4969 0.0000 7003.7000 0.0000 34889.1078 0.0000 34889.1078 34889.1078 0.0000 LINE MINIMIZER BRACKET: DX 5.45641e-05 5.45641e-05 DU -137.689 196.903 DUDX -5.74837e+06 613381 6.54714e+06 PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 6487.5027 9638.0737 4577.0224 764.4583 -28.3951 6250.1731 0.0000 7001.6922 0.0000 34690.5273 0.0000 34690.5273 34690.5273 0.0000 LINE MINIMIZER BRACKET: DX 4.91077e-05 5.45641e-06 DU -139.367 1.67712 DUDX -5.74837e+06 -252.737 613381 LINE MINIMIZER REDUCING GRADIENT FROM 1.70952e+07 TO 17095.2 PRESSURE: 210 0 0 0 0 0 0 0 0 0 GPRESSURE: 210 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 210 6288.6416 9523.3119 4408.4689 748.4393 -28.2767 6001.8073 0.0000 7003.4921 0.0000 33945.8844 0.0000 33945.8844 33945.8844 0.0000 PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 6190.9675 9435.8210 4620.4175 749.6225 -28.1483 5799.7354 0.0000 7005.3130 0.0000 33773.7286 0.0000 33773.7286 33773.7286 0.0000 PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 6191.0701 9377.6120 5152.1262 766.2659 -28.0337 5644.7655 0.0000 7007.1539 0.0000 34110.9599 0.0000 34110.9599 34110.9599 0.0000 LINE MINIMIZER BRACKET: DX 6.52612e-05 6.52612e-05 DU -172.156 337.231 DUDX -6.98057e+06 1.52277e+06 8.54617e+06 PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 6201.4283 9449.7394 4554.7913 748.1806 -28.1727 5833.2796 0.0000 7004.9783 0.0000 33764.2247 0.0000 33764.2247 33764.2247 0.0000 LINE MINIMIZER BRACKET: DX 5.33188e-05 1.19424e-05 DU -181.66 9.50398 DUDX -6.98057e+06 59270 1.52277e+06 PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 6207.1619 9456.2629 4529.1547 747.7088 -28.1835 5848.7618 0.0000 7004.8291 0.0000 33765.6956 0.0000 33765.6956 33765.6956 0.0000 LINE MINIMIZER BRACKET: DX 5.33188e-06 1.19424e-05 DU -1.47099 9.50398 DUDX -611015 59270 1.52277e+06 PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 6201.9720 9450.3832 4552.1240 748.1286 -28.1738 5834.8148 0.0000 7004.9633 0.0000 33764.2121 0.0000 33764.2121 33764.2121 0.0000 LINE MINIMIZER BRACKET: DX 4.79869e-06 5.33188e-07 DU -1.48352 0.0125306 DUDX -611015 -7318.4 59270 LINE MINIMIZER REDUCING GRADIENT FROM 1.99405e+07 TO 19940.5 PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 6023.4461 9328.8951 4354.4629 740.5195 -28.0404 5619.7668 0.0000 7006.7666 0.0000 33045.8166 0.0000 33045.8166 33045.8166 0.0000 PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 5939.6737 9242.8243 4482.1154 748.5652 -27.9102 5456.1225 0.0000 7008.5930 0.0000 32849.9838 0.0000 32849.9838 32849.9838 0.0000 PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 5947.0457 9195.3768 4862.4124 770.8249 -27.7707 5344.1802 0.0000 7010.4431 0.0000 33102.5123 0.0000 33102.5123 33102.5123 0.0000 LINE MINIMIZER BRACKET: DX 5.51966e-05 5.51966e-05 DU -195.833 252.529 DUDX -7.9712e+06 702431 8.42467e+06 PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 5943.8904 9249.7319 4457.1226 747.0951 -27.9236 5470.3314 0.0000 7008.4093 0.0000 32848.6570 0.0000 32848.6570 32848.6570 0.0000 LINE MINIMIZER BRACKET: DX 4.9677e-05 5.51966e-06 DU -197.16 1.32681 DUDX -7.9712e+06 -114332 702431 PRESSURE: 220 0 0 0 0 0 0 0 0 0 GPRESSURE: 220 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 220 5943.1491 9248.5926 4460.9787 747.3223 -27.9213 5468.0064 0.0000 7008.4389 0.0000 32848.5666 0.0000 32848.5666 32848.5666 0.0000 LINE MINIMIZER BRACKET: DX 8.89563e-07 4.6301e-06 DU -0.0904131 1.41722 DUDX -114332 17884.2 702431 LINE MINIMIZER REDUCING GRADIENT FROM 1.50832e+07 TO 15083.2 PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 5714.5981 9111.9955 4301.9385 727.0670 -27.8381 5278.1804 0.0000 7010.2370 0.0000 32116.1784 0.0000 32116.1784 32116.1784 0.0000 PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 5582.4092 9021.0168 4472.3630 728.6712 -27.7416 5142.8609 0.0000 7012.0561 0.0000 31931.6357 0.0000 31931.6357 31931.6357 0.0000 PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 5546.5318 8976.4568 4975.0484 754.0768 -27.6320 5063.4355 0.0000 7013.8959 0.0000 32301.8132 0.0000 32301.8132 32301.8132 0.0000 LINE MINIMIZER BRACKET: DX 7.13019e-05 7.13019e-05 DU -184.543 370.177 DUDX -6.5032e+06 1.4054e+06 8.96393e+06 PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 5598.6847 9033.7086 4417.4253 726.6844 -27.7594 5162.7188 0.0000 7011.7345 0.0000 31923.1968 0.0000 31923.1968 31923.1968 0.0000 LINE MINIMIZER BRACKET: DX 5.87558e-05 1.25461e-05 DU -192.982 8.43883 DUDX -6.5032e+06 26133.6 1.4054e+06 PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 5607.3324 9040.1422 4395.3046 726.0083 -27.7678 5172.6058 0.0000 7011.5841 0.0000 31925.2095 0.0000 31925.2095 31925.2095 0.0000 LINE MINIMIZER BRACKET: DX 5.87558e-06 1.25461e-05 DU -2.01271 8.43883 DUDX -622629 26133.6 1.4054e+06 PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 5599.5200 9034.3379 4415.1092 726.6095 -27.7602 5163.6913 0.0000 7011.7195 0.0000 31923.2271 0.0000 31923.2271 31923.2271 0.0000 LINE MINIMIZER BRACKET: DX 5.87558e-07 1.25461e-05 DU -0.0303057 8.43883 DUDX -38657.8 26133.6 1.4054e+06 PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 5598.8247 9033.8142 4417.0342 726.6716 -27.7596 5162.8810 0.0000 7011.7320 0.0000 31923.1982 0.0000 31923.1982 31923.1982 0.0000 LINE MINIMIZER BRACKET: DX 9.87935e-08 1.25461e-05 DU -0.0013894 8.43883 DUDX 15239 26133.6 1.4054e+06 PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 5598.6847 9033.7086 4417.4253 726.6844 -27.7594 5162.7188 0.0000 7011.7345 0.0000 31923.1968 0.0000 31923.1968 31923.1968 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1.6e+07 TO 16000 PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 5355.1586 8893.1776 4270.3946 709.4432 -27.5945 5002.7098 0.0000 7013.5192 0.0000 31216.8086 0.0000 31216.8086 31216.8086 0.0000 PRESSURE: 230 0 0 0 0 0 0 0 0 0 GPRESSURE: 230 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 230 5213.8254 8802.0653 4396.9928 712.5288 -27.4163 4887.9421 0.0000 7015.3305 0.0000 31001.2685 0.0000 31001.2685 31001.2685 0.0000 PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 5175.9813 8760.5611 4792.4007 735.6217 -27.2261 4817.8056 0.0000 7017.1677 0.0000 31272.3119 0.0000 31272.3119 31272.3119 0.0000 LINE MINIMIZER BRACKET: DX 6.64574e-05 6.64574e-05 DU -215.54 271.043 DUDX -6.86115e+06 432267 7.80926e+06 PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 5223.3297 8808.9448 4372.2984 711.3179 -27.4348 4897.4208 0.0000 7015.1481 0.0000 31001.0250 0.0000 31001.0250 31001.0250 0.0000 LINE MINIMIZER BRACKET: DX 5.98117e-05 6.64574e-06 DU -215.784 0.243564 DUDX -6.86115e+06 -296556 432267 PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 5218.9726 8805.8221 4382.9575 711.8320 -27.4265 4893.1444 0.0000 7015.2292 0.0000 31000.5314 0.0000 31000.5314 31000.5314 0.0000 LINE MINIMIZER BRACKET: DX 2.95739e-06 3.68836e-06 DU -0.493573 0.737137 DUDX -296556 27701.2 432267 PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 5219.3991 8806.1300 4381.8677 711.7788 -27.4274 4893.5666 0.0000 7015.2211 0.0000 31000.5359 0.0000 31000.5359 31000.5359 0.0000 LINE MINIMIZER BRACKET: DX 2.95739e-07 3.68836e-06 DU -0.00455111 0.737137 DUDX -4724.42 27701.2 432267 LINE MINIMIZER REDUCING GRADIENT FROM 1.39351e+07 TO 13935.1 PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 5004.1114 8683.9385 4302.5293 697.1759 -27.2277 4750.6864 0.0000 7017.0151 0.0000 30428.2289 0.0000 30428.2289 30428.2289 0.0000 PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 4903.6797 8615.5860 4660.6851 706.5014 -27.0168 4658.5905 0.0000 7018.8341 0.0000 30536.8599 0.0000 30536.8599 30536.8599 0.0000 LINE MINIMIZER BRACKET: DX 7.47599e-05 7.47599e-05 DU -572.307 108.631 DUDX -1.39351e+07 -3.056e+06 5.96242e+06 PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 4957.0894 8654.7570 4375.6639 697.7337 -27.1574 4713.5903 0.0000 7017.6287 0.0000 30389.3057 0.0000 30389.3057 30389.3057 0.0000 LINE MINIMIZER BRACKET: DX 2.53341e-05 4.94258e-05 DU -38.9232 147.554 DUDX -3.056e+06 18960.6 5.96242e+06 PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 4961.1959 8657.3967 4366.1044 697.5561 -27.1644 4717.0380 0.0000 7017.5672 0.0000 30389.6939 0.0000 30389.6939 30389.6939 0.0000 LINE MINIMIZER BRACKET: DX 2.53341e-06 4.94258e-05 DU -0.388143 147.554 DUDX -288238 18960.6 5.96242e+06 PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 4957.4941 8655.0182 4374.6856 697.7148 -27.1580 4713.9325 0.0000 7017.6226 0.0000 30389.3097 0.0000 30389.3097 30389.3097 0.0000 LINE MINIMIZER BRACKET: DX 2.53341e-07 4.94258e-05 DU -0.00396479 147.554 DUDX -11769.7 18960.6 5.96242e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.3524e+07 TO 13524 PRESSURE: 240 0 0 0 0 0 0 0 0 0 GPRESSURE: 240 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 240 4778.5967 8521.7811 4248.7116 663.3566 -26.9591 4546.8514 0.0000 7019.4240 0.0000 29751.7622 0.0000 29751.7622 29751.7622 0.0000 PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 4728.3310 8438.7561 4462.7026 649.5661 -26.7505 4424.3740 0.0000 7021.2483 0.0000 29698.2275 0.0000 29698.2275 29698.2275 0.0000 PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 4810.0353 8405.3736 5020.2582 658.4684 -26.5341 4349.8428 0.0000 7023.0951 0.0000 30240.5393 0.0000 30240.5393 30240.5393 0.0000 LINE MINIMIZER BRACKET: DX 7.45075e-05 7.45075e-05 DU -53.5347 542.312 DUDX -4.69959e+06 3.34414e+06 1.11001e+07 PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 4733.2088 8466.9065 4331.7603 652.5843 -26.8373 4469.2511 0.0000 7020.4948 0.0000 29647.3684 0.0000 29647.3684 29647.3684 0.0000 LINE MINIMIZER BRACKET: DX 4.38424e-05 3.06651e-05 DU -104.394 50.8592 DUDX -4.69959e+06 -2831.24 3.34414e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.25914e+07 TO 12591.4 PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 4596.6276 8334.6259 4192.5288 619.4566 -26.6123 4278.2968 0.0000 7022.1917 0.0000 29017.1152 0.0000 29017.1152 29017.1152 0.0000 PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 4568.5622 8250.4281 4255.5495 604.9499 -26.3771 4150.6766 0.0000 7023.9081 0.0000 28827.6973 0.0000 28827.6973 28827.6973 0.0000 PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 4650.4591 8214.7483 4502.0592 607.6341 -26.1333 4084.6631 0.0000 7025.6445 0.0000 29059.0751 0.0000 29059.0751 29059.0751 0.0000 LINE MINIMIZER BRACKET: DX 7.40755e-05 7.40755e-05 DU -189.418 231.378 DUDX -5.4537e+06 323227 5.93673e+06 PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 4566.4499 8256.6688 4240.7184 605.6045 -26.4010 4160.7216 0.0000 7023.7356 0.0000 28827.4977 0.0000 28827.4977 28827.4977 0.0000 LINE MINIMIZER BRACKET: DX 6.6668e-05 7.40755e-06 DU -189.617 0.199609 DUDX -5.4537e+06 -243587 323227 PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 4567.2650 8253.7992 4247.1677 605.2884 -26.3903 4156.1234 0.0000 7023.8132 0.0000 28827.0666 0.0000 28827.0666 28827.0666 0.0000 LINE MINIMIZER BRACKET: DX 3.33486e-06 4.07269e-06 DU -0.431121 0.630731 DUDX -243587 11797.5 323227 LINE MINIMIZER REDUCING GRADIENT FROM 1.11062e+07 TO 11106.2 PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 4453.0796 8127.2938 4165.3107 581.0794 -26.1429 4026.2960 0.0000 7025.3827 0.0000 28352.2994 0.0000 28352.2994 28352.2994 0.0000 PRESSURE: 250 0 0 0 0 0 0 0 0 0 GPRESSURE: 250 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 250 4423.1219 8039.8264 4461.7020 580.4920 -25.8927 3950.1395 0.0000 7026.9762 0.0000 28456.3653 0.0000 28456.3653 28456.3653 0.0000 LINE MINIMIZER BRACKET: DX 7.64164e-05 7.64164e-05 DU -474.767 104.066 DUDX -1.11062e+07 -2.27041e+06 4.71709e+06 PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 4434.4514 8095.7315 4221.5389 578.6161 -26.0642 3996.4877 0.0000 7025.8782 0.0000 28326.6397 0.0000 28326.6397 28326.6397 0.0000 LINE MINIMIZER BRACKET: DX 2.38828e-05 5.25335e-05 DU -25.6597 129.726 DUDX -2.27041e+06 89872.1 4.71709e+06 PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 4435.9402 8098.7163 4214.2842 578.7629 -26.0720 3999.2356 0.0000 7025.8285 0.0000 28326.6956 0.0000 28326.6956 28326.6956 0.0000 LINE MINIMIZER BRACKET: DX 2.38828e-06 5.25335e-05 DU -0.055917 129.726 DUDX -138979 89872.1 4.71709e+06 PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 4435.0320 8096.9109 4218.6194 578.6717 -26.0672 3997.5668 0.0000 7025.8585 0.0000 28326.5920 0.0000 28326.5920 28326.5920 0.0000 LINE MINIMIZER BRACKET: DX 1.44094e-06 9.47345e-07 DU -0.103638 0.0477209 DUDX -138979 -701.054 89872.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.359e+07 TO 13590 PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 4292.2692 7965.8890 4160.8923 551.0325 -25.8543 3896.3561 0.0000 7027.2721 0.0000 27867.8569 0.0000 27867.8569 27867.8569 0.0000 PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 4218.1957 7873.0049 4353.3148 542.3221 -25.6440 3827.7892 0.0000 7028.7041 0.0000 27817.6868 0.0000 27817.6868 27817.6868 0.0000 PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 4216.8588 7819.9087 4702.3669 548.7866 -25.4295 3794.6916 0.0000 7030.1535 0.0000 28087.3367 0.0000 28087.3367 28087.3367 0.0000 LINE MINIMIZER BRACKET: DX 5.37698e-05 5.37698e-05 DU -50.1702 269.65 DUDX -4.33765e+06 2.16331e+06 7.73791e+06 PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 4236.0086 7900.9782 4265.2431 543.5012 -25.7180 3847.8915 0.0000 7028.2018 0.0000 27796.1066 0.0000 27796.1066 27796.1066 0.0000 LINE MINIMIZER BRACKET: DX 3.49864e-05 1.87834e-05 DU -71.7503 21.5801 DUDX -4.33765e+06 58195.3 2.16331e+06 PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 4240.2936 7906.7232 4251.0963 543.9323 -25.7317 3852.0967 0.0000 7028.1085 0.0000 27796.5188 0.0000 27796.5188 27796.5188 0.0000 LINE MINIMIZER BRACKET: DX 3.49864e-06 1.87834e-05 DU -0.412185 21.5801 DUDX -349803 58195.3 2.16331e+06 PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 4236.6962 7901.9164 4262.8530 543.5678 -25.7204 3848.5790 0.0000 7028.1864 0.0000 27796.0785 0.0000 27796.0785 27796.0785 0.0000 LINE MINIMIZER BRACKET: DX 2.92024e-06 5.78393e-07 DU -0.440335 0.0281502 DUDX -349803 -8873.25 58195.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.24929e+07 TO 12492.9 PRESSURE: 260 0 0 0 0 0 0 0 0 0 GPRESSURE: 260 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 260 4074.4897 7789.2952 4173.9386 527.0845 -25.6162 3746.5197 0.0000 7029.4322 0.0000 27315.1437 0.0000 27315.1437 27315.1437 0.0000 PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 3974.4071 7710.1537 4177.4585 518.8211 -25.5078 3664.1126 0.0000 7030.6906 0.0000 27050.1359 0.0000 27050.1359 27050.1359 0.0000 PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 3938.6412 7664.0214 4274.7568 519.3333 -25.3950 3600.9828 0.0000 7031.9616 0.0000 27004.3020 0.0000 27004.3020 27004.3020 0.0000 PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 3969.2220 7650.4063 4475.5224 529.5459 -25.2785 3557.2736 0.0000 7033.2451 0.0000 27189.9368 0.0000 27189.9368 27189.9368 0.0000 LINE MINIMIZER BRACKET: DX 5.02217e-05 5.02217e-05 DU -45.8339 185.635 DUDX -3.16611e+06 1.26961e+06 6.11024e+06 PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 3942.2910 7674.0639 4236.4750 518.2354 -25.4283 3617.3652 0.0000 7031.5906 0.0000 26994.5927 0.0000 26994.5927 26994.5927 0.0000 LINE MINIMIZER BRACKET: DX 3.56124e-05 1.46093e-05 DU -55.5432 9.7093 DUDX -3.16611e+06 -45277.5 1.26961e+06 PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 3941.6747 7672.9354 4239.9255 518.3093 -25.4251 3615.6477 0.0000 7031.6276 0.0000 26994.6952 0.0000 26994.6952 26994.6952 0.0000 LINE MINIMIZER BRACKET: DX 3.56124e-05 1.46093e-06 DU -55.5432 0.102517 DUDX -3.16611e+06 -45277.5 85007.2 PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 3942.1657 7673.8405 4237.1451 518.2493 -25.4277 3617.0248 0.0000 7031.5978 0.0000 26994.5955 0.0000 26994.5955 26994.5955 0.0000 LINE MINIMIZER BRACKET: DX 3.56124e-05 2.86474e-07 DU -55.5432 0.00284798 DUDX -3.16611e+06 -45277.5 -19742 PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 3942.2910 7674.0639 4236.4750 518.2354 -25.4283 3617.3651 0.0000 7031.5906 0.0000 26994.5927 0.0000 26994.5927 26994.5927 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1.05014e+07 TO 10501.4 PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 3826.7505 7586.9140 4143.0540 509.2926 -25.3426 3515.8166 0.0000 7032.8376 0.0000 26589.3227 0.0000 26589.3227 26589.3227 0.0000 PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 3778.7746 7530.9356 4213.5380 511.7382 -25.2533 3435.9888 0.0000 7034.1003 0.0000 26479.8223 0.0000 26479.8223 26479.8223 0.0000 PRESSURE: 270 0 0 0 0 0 0 0 0 0 GPRESSURE: 270 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 270 3800.2048 7506.0619 4460.4459 527.6025 -25.1653 3375.1976 0.0000 7035.3782 0.0000 26679.7256 0.0000 26679.7256 26679.7256 0.0000 LINE MINIMIZER BRACKET: DX 5.95201e-05 5.95201e-05 DU -109.5 199.903 DUDX -4.39135e+06 601254 6.46015e+06 PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 3780.9727 7536.1469 4195.9650 510.7862 -25.2646 3444.6565 0.0000 7033.9440 0.0000 26477.2067 0.0000 26477.2067 26477.2067 0.0000 LINE MINIMIZER BRACKET: DX 5.21897e-05 7.33041e-06 DU -112.116 2.61558 DUDX -4.39135e+06 -23743 601254 PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 3780.7056 7535.6045 4197.6081 510.8728 -25.2635 3443.7747 0.0000 7033.9596 0.0000 26477.2618 0.0000 26477.2618 26477.2618 0.0000 LINE MINIMIZER BRACKET: DX 5.21897e-05 7.33041e-07 DU -112.116 0.0551447 DUDX -4.39135e+06 -23743 38508.3 PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 3780.9401 7536.0816 4196.1608 510.7964 -25.2644 3444.5496 0.0000 7033.9458 0.0000 26477.2100 0.0000 26477.2100 26477.2100 0.0000 LINE MINIMIZER BRACKET: DX 5.21897e-05 8.79284e-08 DU -112.116 0.00330408 DUDX -4.39135e+06 -23743 -16278.5 PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 3780.9727 7536.1469 4195.9650 510.7862 -25.2646 3444.6565 0.0000 7033.9440 0.0000 26477.2067 0.0000 26477.2067 26477.2067 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 1.01291e+07 TO 10129.1 PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 3681.5105 7418.1982 4440.8489 504.1922 -25.1520 3344.5486 0.0000 7035.3089 0.0000 26399.4553 0.0000 26399.4553 26399.4553 0.0000 PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 3671.4264 7332.6585 5025.3453 521.0537 -25.0383 3274.9808 0.0000 7036.6932 0.0000 26837.1196 0.0000 26837.1196 26837.1196 0.0000 LINE MINIMIZER BRACKET: DX 6.7661e-05 6.7661e-05 DU -77.7515 437.664 DUDX -1.01291e+07 5.31928e+06 6.88654e+06 PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 3711.6605 7463.2956 4236.1771 502.1362 -25.1979 3382.4361 0.0000 7034.7453 0.0000 26305.2530 0.0000 26305.2530 26305.2530 0.0000 LINE MINIMIZER BRACKET: DX 3.98406e-05 2.78204e-05 DU -171.954 94.2023 DUDX -1.01291e+07 739506 5.31928e+06 PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 3717.2094 7470.1510 4216.7479 502.3599 -25.2042 3388.3104 0.0000 7034.6649 0.0000 26304.2394 0.0000 26304.2394 26304.2394 0.0000 LINE MINIMIZER BRACKET: DX 3.58565e-05 3.98406e-06 DU -172.967 1.01356 DUDX -1.01291e+07 -241158 739506 PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 3715.8309 7468.4742 4221.1754 502.2916 -25.2028 3386.8689 0.0000 7034.6844 0.0000 26304.1225 0.0000 26304.1225 26304.1225 0.0000 LINE MINIMIZER BRACKET: DX 9.69396e-07 3.01466e-06 DU -0.116859 1.13041 DUDX -241158 2585.52 739506 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 2.28031e+07 TO 22803.1 PRESSURE: 280 0 0 0 0 0 0 0 0 0 GPRESSURE: 280 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 280 3653.1210 7422.8041 4271.7051 503.8699 -25.1820 3350.4181 0.0000 7034.6801 0.0000 26211.4163 0.0000 26211.4163 26211.4163 0.0000 PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 3602.0167 7375.1089 4522.4986 504.0871 -25.1607 3320.5278 0.0000 7034.6782 0.0000 26333.7566 0.0000 26333.7566 26333.7566 0.0000 LINE MINIMIZER BRACKET: DX 3.23776e-05 3.23776e-05 DU -92.7062 122.34 DUDX -2.28031e+07 4.43413e+06 3.3809e+06 PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 3670.9670 7437.6612 4187.9667 502.4539 -25.1884 3360.7234 0.0000 7034.6812 0.0000 26169.2650 0.0000 26169.2650 26169.2650 0.0000 LINE MINIMIZER BRACKET: DX 2.25408e-05 9.83681e-06 DU -134.858 42.1513 DUDX -2.28031e+07 3.75627e+06 4.43413e+06 PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 3679.1895 7444.1051 4155.8700 501.6066 -25.1911 3365.4711 0.0000 7034.6817 0.0000 26155.7328 0.0000 26155.7328 26155.7328 0.0000 LINE MINIMIZER BRACKET: DX 1.81939e-05 4.34688e-06 DU -148.39 13.5323 DUDX -2.28031e+07 2.25055e+06 3.75627e+06 PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 3682.9784 7446.9729 4144.0913 501.2249 -25.1923 3367.6692 0.0000 7034.6819 0.0000 26152.4264 0.0000 26152.4264 26152.4264 0.0000 LINE MINIMIZER BRACKET: DX 1.62266e-05 1.96733e-06 DU -151.696 3.30637 DUDX -2.28031e+07 1.0476e+06 2.25055e+06 PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 3686.1350 7449.3087 4136.3861 500.9325 -25.1933 3369.5021 0.0000 7034.6822 0.0000 26151.7532 0.0000 26151.7532 26151.7532 0.0000 LINE MINIMIZER BRACKET: DX 1.46039e-05 1.62266e-06 DU -152.369 0.67321 DUDX -2.28031e+07 -268848 1.0476e+06 PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 3685.5121 7448.8518 4137.7321 500.9876 -25.1933 3369.1377 0.0000 7034.6821 0.0000 26151.7101 0.0000 26151.7101 26151.7101 0.0000 LINE MINIMIZER BRACKET: DX 3.19022e-07 1.30364e-06 DU -0.0431182 0.716328 DUDX -268848 15365.4 1.0476e+06 LINE MINIMIZER REDUCING GRADIENT FROM 9.95353e+06 TO 9953.53 PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 3541.9311 7326.8986 4037.5843 483.3598 -25.1702 3312.0862 0.0000 7034.6400 0.0000 25711.3298 0.0000 25711.3298 25711.3298 0.0000 PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 3441.7442 7218.8976 4192.9780 481.1956 -25.1477 3278.2885 0.0000 7034.6019 0.0000 25622.5581 0.0000 25622.5581 25622.5581 0.0000 PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 3384.0065 7125.8263 4561.8266 491.4613 -25.1257 3265.3705 0.0000 7034.5679 0.0000 25837.9334 0.0000 25837.9334 25837.9334 0.0000 LINE MINIMIZER BRACKET: DX 6.9516e-05 6.9516e-05 DU -88.7717 215.375 DUDX -3.61817e+06 977793 5.14227e+06 PRESSURE: 290 0 0 0 0 0 0 0 0 0 GPRESSURE: 290 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 290 3459.8416 7241.0736 4140.2937 480.5524 -25.1527 3283.7945 0.0000 7034.6098 0.0000 25615.0130 0.0000 25615.0130 25615.0130 0.0000 LINE MINIMIZER BRACKET: DX 5.44431e-05 1.50729e-05 DU -96.3168 7.54507 DUDX -3.61817e+06 20468.1 977793 PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 3466.8695 7249.2549 4123.7785 480.4659 -25.1543 3286.0294 0.0000 7034.6127 0.0000 25615.8566 0.0000 25615.8566 25615.8566 0.0000 LINE MINIMIZER BRACKET: DX 5.44431e-06 1.50729e-05 DU -0.843577 7.54507 DUDX -329396 20468.1 977793 PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 3460.5326 7241.8877 4138.5817 480.5403 -25.1527 3284.0192 0.0000 7034.6101 0.0000 25615.0189 0.0000 25615.0189 25615.0189 0.0000 LINE MINIMIZER BRACKET: DX 5.44431e-07 1.50729e-05 DU -0.0058049 7.54507 DUDX -14419 20468.1 977793 PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 3460.0685 7241.3412 4139.7294 480.5484 -25.1526 3283.8692 0.0000 7034.6099 0.0000 25615.0139 0.0000 25615.0139 25615.0139 0.0000 LINE MINIMIZER BRACKET: DX 1.78981e-07 1.50729e-05 DU -0.000823315 7.54507 DUDX 8999.17 20468.1 977793 PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 3459.8416 7241.0736 4140.2937 480.5524 -25.1527 3283.7945 0.0000 7034.6098 0.0000 25615.0131 0.0000 25615.0131 25615.0131 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 7.88859e+06 TO 7888.59 PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 3306.0867 7098.7800 4049.9430 474.3232 -25.1883 3217.0851 0.0000 7034.5625 0.0000 25155.5922 0.0000 25155.5922 25155.5922 0.0000 PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 3215.3722 6974.2202 4082.6307 475.5562 -25.2239 3168.0266 0.0000 7034.5217 0.0000 24925.1037 0.0000 24925.1037 24925.1037 0.0000 PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 3188.5619 6867.5679 4227.8372 484.2185 -25.2586 3133.9115 0.0000 7034.4876 0.0000 24911.3260 0.0000 24911.3260 24911.3260 0.0000 PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 3226.3400 6778.9689 4478.9666 500.4614 -25.2934 3113.4243 0.0000 7034.4602 0.0000 25107.3279 0.0000 25107.3279 25107.3279 0.0000 LINE MINIMIZER BRACKET: DX 7.78058e-05 7.78058e-05 DU -13.7777 196.002 DUDX -1.54883e+06 1.17949e+06 3.85748e+06 PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 3192.3173 6911.7227 4151.4175 479.5345 -25.2435 3147.0122 0.0000 7034.5016 0.0000 24891.2624 0.0000 24891.2624 24891.2624 0.0000 LDB: ============= START OF LOAD BALANCING ============== 44.3945 LDB: Largest compute 1187 load 0.008360 is 4.6% of average load 0.181111 LDB: Average compute 0.000447 is 0.2% of average load 0.181111 LDB: TIME 44.3948 LOAD: AVG 0.181111 MAX 0.200613 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 128.637 MB LDB: TIME 44.3949 LOAD: AVG 0.181111 MAX 0.200613 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 RefineTorusLB MEM: 128.656 MB LDB: TIME 44.396 LOAD: AVG 0.181111 MAX 0.184013 PROXIES: TOTAL 102 MAXPE 33 MAXPATCH 2 RefineTorusLB MEM: 128.656 MB LDB: ============== END OF LOAD BALANCING =============== 44.3963 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44.397 LINE MINIMIZER BRACKET: DX 4.39811e-05 3.38247e-05 DU -33.8414 20.0636 DUDX -1.54883e+06 4481.62 1.17949e+06 LINE MINIMIZER REDUCING GRADIENT FROM 7.15939e+06 TO 7159.39 PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 Info: Initial time: 4 CPUs 0.00219739 s/step 0.0254328 days/ns 129.41 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 3119.6437 6773.2745 3994.5181 464.5880 -25.3177 3120.0798 0.0000 7034.4733 0.0000 24481.2597 0.0000 24481.2597 24481.2597 0.0000 PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 3095.7909 6650.1610 4011.7905 459.2663 -25.3923 3109.1757 0.0000 7034.4510 0.0000 24335.2431 0.0000 24335.2431 24335.2431 0.0000 PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 3122.2441 6542.6493 4189.1947 463.2788 -25.4680 3114.9142 0.0000 7034.4344 0.0000 24441.2474 0.0000 24441.2474 24441.2474 0.0000 LINE MINIMIZER BRACKET: DX 7.79454e-05 7.79454e-05 DU -146.017 106.004 DUDX -3.56777e+06 -207274 2.86876e+06 PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 3096.1516 6638.6996 4022.7504 459.2569 -25.3999 3108.9805 0.0000 7034.4491 0.0000 24334.8881 0.0000 24334.8881 24334.8881 0.0000 LINE MINIMIZER BRACKET: DX 7.79454e-06 7.01509e-05 DU -0.35497 106.359 DUDX -207274 115976 2.86876e+06 PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 3095.9641 6642.7966 4018.6316 459.2495 -25.3973 3109.0283 0.0000 7034.4497 0.0000 24334.7226 0.0000 24334.7226 24334.7226 0.0000 LINE MINIMIZER BRACKET: DX 4.99614e-06 2.7984e-06 DU -0.520473 0.165503 DUDX -207274 288.549 115976 LINE MINIMIZER REDUCING GRADIENT FROM 5.66809e+06 TO 5668.09 PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 2991.2632 6480.2767 3926.5284 438.0113 -25.4195 3084.0647 0.0000 7034.3844 0.0000 23929.1091 0.0000 23929.1091 23929.1091 0.0000 PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 2938.3487 6340.6143 3999.2125 429.4641 -25.4428 3079.1048 0.0000 7034.3245 0.0000 23795.6261 0.0000 23795.6261 23795.6261 0.0000 PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 2937.8507 6224.1567 4247.6736 434.6343 -25.4678 3094.3896 0.0000 7034.2700 0.0000 23947.5070 0.0000 23947.5070 23947.5070 0.0000 LINE MINIMIZER BRACKET: DX 0.000100331 0.000100331 DU -133.483 151.881 DUDX -2.70485e+06 70088.8 2.97611e+06 PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 2941.2938 6353.5406 3984.2046 429.7209 -25.4404 3078.7070 0.0000 7034.3303 0.0000 23796.3567 0.0000 23796.3567 23796.3567 0.0000 LINE MINIMIZER BRACKET: DX 1.00331e-05 0.000100331 DU -0.730595 151.881 DUDX -214269 70088.8 2.97611e+06 PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 2939.0224 6343.7626 3995.3693 429.5144 -25.4422 3078.9900 0.0000 7034.3259 0.0000 23795.5426 0.0000 23795.5426 23795.5426 0.0000 LINE MINIMIZER BRACKET: DX 7.57274e-06 2.46036e-06 DU -0.814054 0.0834587 DUDX -214269 241.459 70088.8 LINE MINIMIZER REDUCING GRADIENT FROM 6.09857e+06 TO 6098.57 PRESSURE: 310 0 0 0 0 0 0 0 0 0 GPRESSURE: 310 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 310 2847.5207 6172.1972 3966.2556 428.2297 -25.4391 3062.8076 0.0000 7034.1865 0.0000 23485.7582 0.0000 23485.7582 23485.7582 0.0000 PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 2816.8014 6027.5213 4164.5995 442.2305 -25.4379 3063.3115 0.0000 7034.0521 0.0000 23523.0783 0.0000 23523.0783 23523.0783 0.0000 LINE MINIMIZER BRACKET: DX 9.57865e-05 9.57865e-05 DU -309.784 37.3202 DUDX -6.09857e+06 -1.05186e+06 1.6359e+06 PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 2829.2665 6116.0463 4022.1038 432.1964 -25.4385 3061.0549 0.0000 7034.1369 0.0000 23469.3662 0.0000 23469.3662 23469.3662 0.0000 LINE MINIMIZER BRACKET: DX 3.49482e-05 6.08384e-05 DU -16.392 53.7121 DUDX -1.05186e+06 70198.3 1.6359e+06 PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 2830.7278 6121.4934 4015.5149 431.7292 -25.4385 3061.1239 0.0000 7034.1418 0.0000 23469.2926 0.0000 23469.2926 23469.2926 0.0000 LINE MINIMIZER BRACKET: DX 3.14533e-05 3.49482e-06 DU -16.4656 0.0736458 DUDX -1.05186e+06 -32017.2 70198.3 PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 2830.2787 6119.8469 4017.4803 431.8686 -25.4386 3061.1083 0.0000 7034.1403 0.0000 23469.2846 0.0000 23469.2846 23469.2846 0.0000 LINE MINIMIZER BRACKET: DX 1.05382e-06 2.441e-06 DU -0.00800842 0.0816542 DUDX -32017.2 -1026.76 70198.3 LINE MINIMIZER REDUCING GRADIENT FROM 8.8994e+06 TO 8899.4 PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 2772.8710 5955.3368 3905.5880 426.2738 -25.4350 3053.7364 0.0000 7033.9928 0.0000 23122.3639 0.0000 23122.3639 23122.3639 0.0000 PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 2778.0354 5823.7207 3971.3869 433.4693 -25.4377 3077.6852 0.0000 7033.8518 0.0000 23092.7116 0.0000 23092.7116 23092.7116 0.0000 PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 2845.8456 5726.8701 4153.9177 450.5444 -25.4467 3135.6890 0.0000 7033.7169 0.0000 23321.1369 0.0000 23321.1369 23321.1369 0.0000 LINE MINIMIZER BRACKET: DX 6.5249e-05 6.5249e-05 DU -29.6523 228.425 DUDX -2.57757e+06 1.55269e+06 5.4622e+06 PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 2768.6189 5870.5408 3930.8712 429.5144 -25.4359 3064.6448 0.0000 7033.9056 0.0000 23072.6598 0.0000 23072.6598 23072.6598 0.0000 LINE MINIMIZER BRACKET: DX 4.00112e-05 2.52378e-05 DU -49.7041 20.0517 DUDX -2.57757e+06 29786.2 1.55269e+06 PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 2767.9858 5878.4407 3926.0861 429.0198 -25.4358 3063.0227 0.0000 7033.9142 0.0000 23073.0335 0.0000 23073.0335 23073.0335 0.0000 LINE MINIMIZER BRACKET: DX 4.00112e-06 2.52378e-05 DU -0.373636 20.0517 DUDX -216613 29786.2 1.55269e+06 PRESSURE: 320 0 0 0 0 0 0 0 0 0 GPRESSURE: 320 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 320 2768.5298 5871.4891 3930.2680 429.4527 -25.4358 3064.4411 0.0000 7033.9066 0.0000 23072.6516 0.0000 23072.6516 23072.6516 0.0000 LINE MINIMIZER BRACKET: DX 3.51732e-06 4.83799e-07 DU -0.381835 0.00819868 DUDX -216613 92.3844 29786.2 LINE MINIMIZER REDUCING GRADIENT FROM 5.03259e+06 TO 5032.59 PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 2706.0565 5697.4181 3836.6386 416.4802 -25.3776 3068.3686 0.0000 7033.7289 0.0000 22733.3132 0.0000 22733.3132 22733.3132 0.0000 PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 2704.1169 5558.2287 3984.5437 423.0523 -25.3285 3102.7918 0.0000 7033.5649 0.0000 22780.9699 0.0000 22780.9699 22780.9699 0.0000 LINE MINIMIZER BRACKET: DX 0.000116478 0.000116478 DU -339.338 47.6566 DUDX -5.03259e+06 -1.18959e+06 1.95434e+06 PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 2698.2285 5641.4715 3865.8095 416.7020 -25.3581 3077.6324 0.0000 7033.6664 0.0000 22708.1523 0.0000 22708.1523 22708.1523 0.0000 LINE MINIMIZER BRACKET: DX 4.33343e-05 7.31432e-05 DU -25.161 72.8176 DUDX -1.18959e+06 19464.7 1.95434e+06 PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 2698.6336 5646.8462 3861.4525 416.5600 -25.3602 3076.5209 0.0000 7033.6726 0.0000 22708.3255 0.0000 22708.3255 22708.3255 0.0000 LINE MINIMIZER BRACKET: DX 4.33343e-06 7.31432e-05 DU -0.173251 72.8176 DUDX -99046.8 19464.7 1.95434e+06 PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 2698.2891 5642.3481 3865.0748 416.6770 -25.3586 3077.4442 0.0000 7033.6674 0.0000 22708.1420 0.0000 22708.1420 22708.1420 0.0000 LINE MINIMIZER BRACKET: DX 3.62396e-06 7.09473e-07 DU -0.183476 0.0102256 DUDX -99046.8 104.242 19464.7 LINE MINIMIZER REDUCING GRADIENT FROM 3.96994e+06 TO 3969.94 PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 2610.2134 5448.1971 3850.0004 410.4311 -25.3144 3071.6145 0.0000 7033.4004 0.0000 22398.5426 0.0000 22398.5426 22398.5426 0.0000 PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 2603.4582 5302.9647 4102.8186 424.7475 -25.2739 3102.0585 0.0000 7033.1466 0.0000 22543.9202 0.0000 22543.9202 22543.9202 0.0000 LINE MINIMIZER BRACKET: DX 0.000151096 0.000151096 DU -309.599 145.378 DUDX -3.96994e+06 -479994 2.35255e+06 PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 2603.4205 5420.5861 3875.0738 411.4700 -25.3076 3074.0871 0.0000 7033.3574 0.0000 22392.6873 0.0000 22392.6873 22392.6873 0.0000 LINE MINIMIZER BRACKET: DX 2.51448e-05 0.000125951 DU -5.85533 151.233 DUDX -479994 13122.4 2.35255e+06 PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 2603.9984 5423.2859 3872.2428 411.3409 -25.3084 3073.7989 0.0000 7033.3617 0.0000 22392.7204 0.0000 22392.7204 22392.7204 0.0000 LINE MINIMIZER BRACKET: DX 2.51448e-06 0.000125951 DU -0.0330813 151.233 DUDX -35781.5 13122.4 2.35255e+06 PRESSURE: 330 0 0 0 0 0 0 0 0 0 GPRESSURE: 330 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 330 2603.5627 5421.2589 3874.3603 411.4372 -25.3078 3074.0172 0.0000 7033.3585 0.0000 22392.6871 0.0000 22392.6871 22392.6871 0.0000 LINE MINIMIZER BRACKET: DX 1.88667e-06 6.27811e-07 DU -0.0332931 0.000211844 DUDX -35781.5 922.437 13122.4 LINE MINIMIZER REDUCING GRADIENT FROM 4.66248e+06 TO 4662.48 PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 2537.7985 5231.9795 3846.5554 407.4640 -25.2434 3058.4380 0.0000 7033.1165 0.0000 22090.1085 0.0000 22090.1085 22090.1085 0.0000 PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 2578.0914 5094.4073 4136.6218 423.8931 -25.1764 3092.2145 0.0000 7032.8838 0.0000 22332.9355 0.0000 22332.9355 22332.9355 0.0000 LINE MINIMIZER BRACKET: DX 0.000130865 0.000130865 DU -302.579 242.827 DUDX -4.66248e+06 -200128 3.87472e+06 PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 2537.0316 5215.8768 3861.7930 408.1744 -25.2366 3059.5036 0.0000 7033.0929 0.0000 22090.2356 0.0000 22090.2356 22090.2356 0.0000 LINE MINIMIZER BRACKET: DX 0.000130865 1.30865e-05 DU -302.579 0.12717 DUDX -4.66248e+06 -200128 218871 PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 2537.3005 5224.2363 3853.4209 407.7775 -25.2401 3058.8858 0.0000 7033.1052 0.0000 22089.4861 0.0000 22089.4861 22089.4861 0.0000 LINE MINIMIZER BRACKET: DX 6.24023e-06 6.84625e-06 DU -0.622343 0.749512 DUDX -200128 27.6204 218871 LINE MINIMIZER REDUCING GRADIENT FROM 4.6699e+06 TO 4669.9 PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 2493.5028 5065.4317 3799.5731 401.2563 -25.1946 3043.4985 0.0000 7032.9460 0.0000 21811.0138 0.0000 21811.0138 21811.0138 0.0000 PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 2523.7080 4947.5367 3965.4958 411.7246 -25.1657 3073.9118 0.0000 7032.7937 0.0000 21930.0049 0.0000 21930.0049 21930.0049 0.0000 LINE MINIMIZER BRACKET: DX 0.000113191 0.000113191 DU -278.472 118.991 DUDX -4.6699e+06 -612184 2.67765e+06 PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 2493.4937 5040.5974 3815.6463 401.9444 -25.1893 3045.4051 0.0000 7032.9175 0.0000 21804.8152 0.0000 21804.8152 21804.8152 0.0000 LINE MINIMIZER BRACKET: DX 2.08287e-05 9.23626e-05 DU -6.19862 125.19 DUDX -612184 14963.6 2.67765e+06 PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 2493.3818 5043.0179 3813.7246 401.8503 -25.1898 3045.1455 0.0000 7032.9204 0.0000 21804.8507 0.0000 21804.8507 21804.8507 0.0000 LINE MINIMIZER BRACKET: DX 2.08287e-06 9.23626e-05 DU -0.0354726 125.19 DUDX -47072.2 14963.6 2.67765e+06 PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 2493.4653 5041.1621 3815.1908 401.9219 -25.1895 3045.3417 0.0000 7032.9182 0.0000 21804.8105 0.0000 21804.8105 21804.8105 0.0000 LINE MINIMIZER BRACKET: DX 1.5958e-06 4.87076e-07 DU -0.0401515 0.00467888 DUDX -47072.2 470.814 14963.6 LINE MINIMIZER REDUCING GRADIENT FROM 4.16321e+06 TO 4163.21 PRESSURE: 340 0 0 0 0 0 0 0 0 0 GPRESSURE: 340 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 340 2435.1876 4897.7707 3779.5014 394.6200 -25.2017 3039.5585 0.0000 7032.7591 0.0000 21554.1955 0.0000 21554.1955 21554.1955 0.0000 PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 2438.0632 4796.8196 4010.0884 406.1625 -25.2189 3092.0346 0.0000 7032.6066 0.0000 21750.5560 0.0000 21750.5560 21750.5560 0.0000 LINE MINIMIZER BRACKET: DX 0.000127562 0.000127562 DU -250.615 196.36 DUDX -4.16321e+06 -159868 3.14124e+06 PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 2432.7092 4885.7413 3791.4636 394.9908 -25.2039 3041.9885 0.0000 7032.7436 0.0000 21554.4331 0.0000 21554.4331 21554.4331 0.0000 LINE MINIMIZER BRACKET: DX 0.000127562 1.27562e-05 DU -250.615 0.237619 DUDX -4.16321e+06 -159868 196154 PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 2434.0022 4892.3315 3784.5204 394.7619 -25.2027 3040.5785 0.0000 7032.7521 0.0000 21553.7439 0.0000 21553.7439 21553.7439 0.0000 LINE MINIMIZER BRACKET: DX 5.71248e-06 7.04371e-06 DU -0.451568 0.689187 DUDX -159868 246.566 196154 LINE MINIMIZER REDUCING GRADIENT FROM 4.91908e+06 TO 4919.08 PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 2362.1707 4772.3506 3754.0462 386.7309 -25.2690 3033.9843 0.0000 7032.6301 0.0000 21316.6438 0.0000 21316.6438 21316.6438 0.0000 PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 2341.0232 4692.0956 3895.2633 392.9981 -25.3273 3069.2358 0.0000 7032.5155 0.0000 21397.8042 0.0000 21397.8042 21397.8042 0.0000 LINE MINIMIZER BRACKET: DX 9.56431e-05 9.56431e-05 DU -237.1 81.1604 DUDX -4.91908e+06 -753706 2.39867e+06 PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 2352.6115 4749.8295 3773.3441 387.0218 -25.2834 3038.2665 0.0000 7032.6025 0.0000 21308.3925 0.0000 21308.3925 21308.3925 0.0000 LINE MINIMIZER BRACKET: DX 2.24951e-05 7.31481e-05 DU -8.25132 89.4117 DUDX -753706 17383.4 2.39867e+06 PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 2353.4411 4751.9819 3771.0027 386.9583 -25.2822 3037.7352 0.0000 7032.6053 0.0000 21308.4423 0.0000 21308.4423 21308.4423 0.0000 LINE MINIMIZER BRACKET: DX 2.24951e-06 7.31481e-05 DU -0.0498516 89.4117 DUDX -58836.7 17383.4 2.39867e+06 PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 2352.7914 4750.3007 3772.8217 387.0072 -25.2833 3038.1479 0.0000 7032.6032 0.0000 21308.3889 0.0000 21308.3889 21308.3889 0.0000 LINE MINIMIZER BRACKET: DX 1.75508e-06 4.9443e-07 DU -0.0534517 0.00360008 DUDX -58836.7 646.88 17383.4 LINE MINIMIZER REDUCING GRADIENT FROM 4.13676e+06 TO 4136.76 PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 2259.4436 4632.2355 3789.9859 391.6067 -25.3869 3019.3121 0.0000 7032.5427 0.0000 21099.7396 0.0000 21099.7396 21099.7396 0.0000 PRESSURE: 350 0 0 0 0 0 0 0 0 0 GPRESSURE: 350 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 350 2243.8921 4566.5273 4021.3491 415.6540 -25.4837 3040.5913 0.0000 7032.4896 0.0000 21295.0197 0.0000 21295.0197 21295.0197 0.0000 LINE MINIMIZER BRACKET: DX 0.000126169 0.000126169 DU -208.649 195.28 DUDX -4.13676e+06 3020.67 3.03844e+06 PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 2265.3063 4641.7149 3777.8233 390.2423 -25.3769 3019.4835 0.0000 7032.5484 0.0000 21101.7417 0.0000 21101.7417 21101.7417 0.0000 LINE MINIMIZER BRACKET: DX 1.26169e-05 0.000126169 DU -2.00207 195.28 DUDX -319912 3020.67 3.03844e+06 PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 2259.9949 4633.1599 3788.6716 391.4616 -25.3860 3019.3110 0.0000 7032.5433 0.0000 21099.7563 0.0000 21099.7563 21099.7563 0.0000 LINE MINIMIZER BRACKET: DX 1.26169e-06 0.000126169 DU -0.0166142 195.28 DUDX -29108.1 3020.67 3.03844e+06 PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 2259.4984 4632.3277 3789.8535 391.5921 -25.3868 3019.3126 0.0000 7032.5428 0.0000 21099.7403 0.0000 21099.7403 21099.7403 0.0000 LINE MINIMIZER BRACKET: DX 1.26169e-07 0.000126169 DU -0.000656468 195.28 DUDX -190.886 3020.67 3.03844e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.23617e+06 TO 4236.17 PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 2187.6132 4544.1425 3745.0576 402.8091 -25.4509 2984.6962 0.0000 7032.5338 0.0000 20871.4013 0.0000 20871.4013 20871.4013 0.0000 PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 2197.7936 4502.3700 3815.5412 426.2701 -25.5116 2981.2038 0.0000 7032.5336 0.0000 20930.2006 0.0000 20930.2006 20930.2006 0.0000 LINE MINIMIZER BRACKET: DX 0.00011191 0.00011191 DU -228.339 58.7993 DUDX -4.23617e+06 -745639 1.79044e+06 PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 2182.0043 4527.0709 3754.3582 408.4404 -25.4690 2980.2766 0.0000 7032.5328 0.0000 20859.2142 0.0000 20859.2142 20859.2142 0.0000 LINE MINIMIZER BRACKET: DX 3.28248e-05 7.9085e-05 DU -12.1871 70.9864 DUDX -745639 2761.53 1.79044e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.63102e+06 TO 3631.02 PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 2157.7575 4461.8292 3705.1975 419.7985 -25.4662 2886.8476 0.0000 7032.5930 0.0000 20638.5572 0.0000 20638.5572 20638.5572 0.0000 PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 2211.3378 4441.3792 3877.7543 447.1850 -25.4619 2855.8706 0.0000 7032.6665 0.0000 20840.7315 0.0000 20840.7315 20840.7315 0.0000 LINE MINIMIZER BRACKET: DX 0.00013207 0.00013207 DU -220.657 202.174 DUDX -3.63102e+06 -52356.2 3.11313e+06 PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 2159.5754 4457.7775 3712.4191 421.8185 -25.4659 2881.2385 0.0000 7032.5997 0.0000 20639.9628 0.0000 20639.9628 20639.9628 0.0000 LINE MINIMIZER BRACKET: DX 0.00013207 1.3207e-05 DU -220.657 1.40564 DUDX -3.63102e+06 -52356.2 265673 PRESSURE: 360 0 0 0 0 0 0 0 0 0 GPRESSURE: 360 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 360 2158.0037 4461.1304 3706.2352 420.1205 -25.4661 2885.8814 0.0000 7032.5941 0.0000 20638.4992 0.0000 20638.4992 20638.4992 0.0000 LINE MINIMIZER BRACKET: DX 2.17733e-06 1.10296e-05 DU -0.0579753 1.46361 DUDX -52356.2 141.708 265673 LINE MINIMIZER REDUCING GRADIENT FROM 3.13875e+06 TO 3138.75 PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 2104.5568 4393.4902 3697.4156 418.5683 -25.4217 2788.2538 0.0000 7032.7651 0.0000 20409.6281 0.0000 20409.6281 20409.6281 0.0000 PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 2117.2026 4365.1655 3855.1581 429.4920 -25.3770 2731.5271 0.0000 7032.9495 0.0000 20506.1177 0.0000 20506.1177 20506.1177 0.0000 LINE MINIMIZER BRACKET: DX 0.000134626 0.000134626 DU -228.871 96.4896 DUDX -3.13875e+06 -477711 1.89849e+06 PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 2101.7595 4384.6620 3715.6480 419.7495 -25.4130 2774.0534 0.0000 7032.8009 0.0000 20403.2603 0.0000 20403.2603 20403.2603 0.0000 LINE MINIMIZER BRACKET: DX 2.69216e-05 0.000107704 DU -6.36783 102.857 DUDX -477711 4120.87 1.89849e+06 PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 2101.9201 4385.4739 3713.5229 419.6089 -25.4139 2775.4027 0.0000 7032.7973 0.0000 20403.3120 0.0000 20403.3120 20403.3120 0.0000 LINE MINIMIZER BRACKET: DX 2.69216e-06 0.000107704 DU -0.0517058 102.857 DUDX -43924.7 4120.87 1.89849e+06 PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 2101.7744 4384.7425 3715.4325 419.7352 -25.4132 2774.1834 0.0000 7032.8005 0.0000 20403.2552 0.0000 20403.2552 20403.2552 0.0000 LINE MINIMIZER BRACKET: DX 2.42295e-06 2.69216e-07 DU -0.0567546 0.0050488 DUDX -43924.7 -678.325 4120.87 LINE MINIMIZER REDUCING GRADIENT FROM 3.52691e+06 TO 3526.91 PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 2048.8752 4324.7908 3687.7695 411.4463 -25.3570 2688.9836 0.0000 7033.0662 0.0000 20169.5746 0.0000 20169.5746 20169.5746 0.0000 PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 2062.6315 4305.3146 3798.5148 419.4210 -25.3011 2630.3489 0.0000 7033.3433 0.0000 20224.2730 0.0000 20224.2730 20224.2730 0.0000 LINE MINIMIZER BRACKET: DX 0.000111465 0.000111465 DU -233.681 54.6984 DUDX -3.52691e+06 -852678 1.95542e+06 PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 2046.1047 4314.2117 3706.0497 411.9257 -25.3392 2667.7077 0.0000 7033.1529 0.0000 20153.8133 0.0000 20153.8133 20153.8133 0.0000 LINE MINIMIZER BRACKET: DX 3.53745e-05 7.6091e-05 DU -15.7612 70.4597 DUDX -852678 -32255.2 1.95542e+06 PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 2046.3801 4312.4717 3711.8530 412.2542 -25.3354 2663.4618 0.0000 7033.1717 0.0000 20154.2571 0.0000 20154.2571 20154.2571 0.0000 LINE MINIMIZER BRACKET: DX 3.53745e-05 7.6091e-06 DU -15.7612 0.443783 DUDX -852678 -32255.2 149870 PRESSURE: 370 0 0 0 0 0 0 0 0 0 GPRESSURE: 370 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 370 2046.1312 4313.8880 3707.0327 411.9781 -25.3386 2666.9382 0.0000 7033.1562 0.0000 20153.7859 0.0000 20153.7859 20153.7859 0.0000 LINE MINIMIZER BRACKET: DX 1.35482e-06 6.25428e-06 DU -0.0274041 0.471187 DUDX -32255.2 -5.52589 149870 LINE MINIMIZER REDUCING GRADIENT FROM 2.84781e+06 TO 2847.81 PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 2004.1879 4269.3863 3656.4946 411.6617 -25.2790 2606.0945 0.0000 7033.4465 0.0000 19955.9926 0.0000 19955.9926 19955.9926 0.0000 PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 2019.5004 4262.8123 3746.5486 423.5328 -25.2190 2564.5359 0.0000 7033.7439 0.0000 20025.4550 0.0000 20025.4550 20025.4550 0.0000 LINE MINIMIZER BRACKET: DX 0.000125015 0.000125015 DU -197.793 69.4624 DUDX -2.84781e+06 -500026 1.60665e+06 PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 2002.7204 4264.3161 3665.4853 413.3359 -25.2649 2594.5411 0.0000 7033.5164 0.0000 19948.6503 0.0000 19948.6503 19948.6503 0.0000 LINE MINIMIZER BRACKET: DX 2.96076e-05 9.54078e-05 DU -7.34226 76.8047 DUDX -500026 3148.11 1.60665e+06 PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 2002.7236 4264.7265 3664.2356 413.1379 -25.2660 2595.6465 0.0000 7033.5094 0.0000 19948.7134 0.0000 19948.7134 19948.7134 0.0000 LINE MINIMIZER BRACKET: DX 2.96076e-06 9.54078e-05 DU -0.0631228 76.8047 DUDX -46954.7 3148.11 1.60665e+06 PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 2002.7193 4264.3562 3665.3568 413.3158 -25.2649 2594.6506 0.0000 7033.5157 0.0000 19948.6495 0.0000 19948.6495 19948.6495 0.0000 LINE MINIMIZER BRACKET: DX 2.66468e-06 2.96076e-07 DU -0.0639577 0.000834873 DUDX -46954.7 -1861.61 3148.11 LINE MINIMIZER REDUCING GRADIENT FROM 3.05487e+06 TO 3054.87 PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 1960.4717 4214.3204 3696.8161 407.3608 -25.2595 2547.3014 0.0000 7033.8144 0.0000 19834.8254 0.0000 19834.8254 19834.8254 0.0000 PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 1972.1479 4192.8667 3917.4114 421.5290 -25.2538 2519.4156 0.0000 7034.1197 0.0000 20032.2364 0.0000 20032.2364 20032.2364 0.0000 LINE MINIMIZER BRACKET: DX 0.000110725 0.000110725 DU -113.824 197.411 DUDX -3.05487e+06 766715 2.47595e+06 PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 1964.9117 4222.7559 3666.3087 406.5068 -25.2607 2555.8008 0.0000 7033.7500 0.0000 19824.7732 0.0000 19824.7732 19824.7732 0.0000 LINE MINIMIZER BRACKET: DX 8.70736e-05 2.36514e-05 DU -123.876 10.0521 DUDX -3.05487e+06 67393.5 766715 PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 1967.1685 4226.1755 3657.9567 406.4741 -25.2610 2559.1453 0.0000 7033.7263 0.0000 19825.3856 0.0000 19825.3856 19825.3856 0.0000 LINE MINIMIZER BRACKET: DX 8.70736e-06 2.36514e-05 DU -0.612338 10.0521 DUDX -210758 67393.5 766715 PRESSURE: 380 0 0 0 0 0 0 0 0 0 GPRESSURE: 380 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 380 1965.4329 4223.5772 3664.1140 406.4841 -25.2607 2556.6076 0.0000 7033.7442 0.0000 19824.6993 0.0000 19824.6993 19824.6993 0.0000 LINE MINIMIZER BRACKET: DX 6.57684e-06 2.13052e-06 DU -0.686241 0.0739032 DUDX -210758 119.873 67393.5 LINE MINIMIZER REDUCING GRADIENT FROM 5.93446e+06 TO 5934.46 PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 1937.3030 4152.5943 3616.3771 416.6244 -25.2701 2499.8251 0.0000 7034.0368 0.0000 19631.4905 0.0000 19631.4905 19631.4905 0.0000 PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 1965.1185 4114.7781 3757.6432 440.3657 -25.2790 2463.5616 0.0000 7034.3383 0.0000 19750.5265 0.0000 19750.5265 19750.5265 0.0000 LINE MINIMIZER BRACKET: DX 7.36593e-05 7.36593e-05 DU -193.209 119.036 DUDX -5.93446e+06 -179117 3.30719e+06 PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 1937.5991 4147.2421 3624.1379 418.5549 -25.2709 2495.2720 0.0000 7034.0666 0.0000 19631.6017 0.0000 19631.6017 19631.6017 0.0000 LINE MINIMIZER BRACKET: DX 7.36593e-05 7.36593e-06 DU -193.209 0.111194 DUDX -5.93446e+06 -179117 207131 PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 1937.3702 4150.0842 3619.7530 417.5006 -25.2704 2497.7050 0.0000 7034.0505 0.0000 19631.1932 0.0000 19631.1932 19631.1932 0.0000 LINE MINIMIZER BRACKET: DX 3.3967e-06 3.96923e-06 DU -0.297347 0.408542 DUDX -179117 840.774 207131 LINE MINIMIZER REDUCING GRADIENT FROM 2.57076e+06 TO 2570.76 PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 1885.6637 4036.2364 3623.2890 408.4666 -25.3444 2435.1518 0.0000 7034.4421 0.0000 19397.9052 0.0000 19397.9052 19397.9052 0.0000 PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 1907.8185 3972.5137 3810.9909 417.0415 -25.4207 2402.3034 0.0000 7034.8568 0.0000 19520.1041 0.0000 19520.1041 19520.1041 0.0000 LINE MINIMIZER BRACKET: DX 0.000184932 0.000184932 DU -233.288 122.199 DUDX -2.57076e+06 -279608 1.60466e+06 PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 1884.2708 4023.5686 3640.0494 408.7147 -25.3555 2428.3321 0.0000 7034.5022 0.0000 19394.0823 0.0000 19394.0823 19394.0823 0.0000 LINE MINIMIZER BRACKET: DX 2.74933e-05 0.000157439 DU -3.82291 126.022 DUDX -279608 943.95 1.60466e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.8492e+06 TO 2849.2 PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 1847.6702 3927.7493 3639.9126 409.6129 -25.3710 2377.5963 0.0000 7034.9065 0.0000 19212.0769 0.0000 19212.0769 19212.0769 0.0000 PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 1869.5200 3873.4899 3837.4470 419.7588 -25.3878 2354.3494 0.0000 7035.3345 0.0000 19364.5119 0.0000 19364.5119 19364.5119 0.0000 LINE MINIMIZER BRACKET: DX 0.000145027 0.000145027 DU -182.005 152.435 DUDX -2.8492e+06 37471.2 1.95707e+06 PRESSURE: 390 0 0 0 0 0 0 0 0 0 GPRESSURE: 390 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 390 1848.7307 3935.5125 3628.9639 409.0238 -25.3695 2381.4895 0.0000 7034.8651 0.0000 19213.2158 0.0000 19213.2158 19213.2158 0.0000 LINE MINIMIZER BRACKET: DX 1.45027e-05 0.000145027 DU -1.13895 152.435 DUDX -196513 37471.2 1.95707e+06 PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 1847.8021 3928.9751 3638.0078 409.5115 -25.3709 2378.2016 0.0000 7034.8998 0.0000 19212.0269 0.0000 19212.0269 19212.0269 0.0000 LINE MINIMIZER BRACKET: DX 1.21604e-05 2.34229e-06 DU -1.18892 0.0499746 DUDX -196513 330.181 37471.2 LINE MINIMIZER REDUCING GRADIENT FROM 2.95802e+06 TO 2958.02 PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 1817.1897 3851.8892 3614.8015 402.8043 -25.3929 2320.2392 0.0000 7035.3289 0.0000 19016.8598 0.0000 19016.8598 19016.8598 0.0000 PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 1836.4666 3811.9471 3713.6022 409.6363 -25.4164 2277.3808 0.0000 7035.7833 0.0000 19059.4000 0.0000 19059.4000 19059.4000 0.0000 LINE MINIMIZER BRACKET: DX 0.000120555 0.000120555 DU -195.167 42.5402 DUDX -2.95802e+06 -576345 1.24101e+06 PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 1817.7901 3835.5181 3634.1628 403.6030 -25.3999 2305.3209 0.0000 7035.4671 0.0000 19006.4621 0.0000 19006.4621 19006.4621 0.0000 LINE MINIMIZER BRACKET: DX 3.73872e-05 8.31681e-05 DU -10.3978 52.9379 DUDX -576345 14674.7 1.24101e+06 PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 1817.5137 3836.9939 3631.7380 403.4674 -25.3993 2306.7471 0.0000 7035.4532 0.0000 19006.5140 0.0000 19006.5140 19006.5140 0.0000 LINE MINIMIZER BRACKET: DX 3.73872e-06 8.31681e-05 DU -0.051971 52.9379 DUDX -43106.2 14674.7 1.24101e+06 PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 1817.7145 3835.8936 3633.5301 403.5670 -25.3998 2305.6833 0.0000 7035.4635 0.0000 19006.4523 0.0000 19006.4523 19006.4523 0.0000 LINE MINIMIZER BRACKET: DX 2.77873e-06 9.59999e-07 DU -0.061779 0.00980802 DUDX -43106.2 -135.688 14674.7 LINE MINIMIZER REDUCING GRADIENT FROM 2.26266e+06 TO 2262.66 PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 1787.3721 3783.1532 3610.2430 400.8742 -25.4002 2228.8470 0.0000 7035.9485 0.0000 18821.0379 0.0000 18821.0379 18821.0379 0.0000 PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 1795.8111 3757.4379 3683.0258 406.3214 -25.4025 2163.5306 0.0000 7036.4533 0.0000 18817.1777 0.0000 18817.1777 18817.1777 0.0000 PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 1844.6553 3759.1396 3841.5269 419.9017 -25.4281 2110.0594 0.0000 7036.9767 0.0000 18986.8316 0.0000 18986.8316 18986.8316 0.0000 LDB: ============= START OF LOAD BALANCING ============== 44.6128 LDB: Largest compute 1187 load 0.008122 is 4.5% of average load 0.180814 LDB: Average compute 0.000440 is 0.2% of average load 0.180814 LDB: TIME 44.6131 LOAD: AVG 0.180814 MAX 0.196819 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 129.672 MB LDB: TIME 44.6132 LOAD: AVG 0.180814 MAX 0.196819 PROXIES: TOTAL 102 MAXPE 33 MAXPATCH 2 RefineTorusLB MEM: 129.676 MB LDB: TIME 44.6132 LOAD: AVG 0.180814 MAX 0.183483 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 129.676 MB LDB: ============== END OF LOAD BALANCING =============== 44.6136 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44.6139 LINE MINIMIZER BRACKET: DX 0.000137781 0.000137781 DU -3.86015 169.654 DUDX -677413 610919 1.84374e+06 PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 4 CPUs 0.00215915 s/step 0.0249902 days/ns 129.934 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 1795.8111 3757.4379 3683.0258 406.3214 -25.4025 2163.5309 0.0000 7036.4533 0.0000 18817.1780 0.0000 18817.1780 18817.1780 0.0000 REINITIALIZING VELOCITIES AT STEP 400 TO 300 KELVIN. TCL: Running for 100000 steps PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 ENERGY: 400 1795.8111 3757.4379 3683.0258 406.3214 -25.4025 2163.5309 0.0000 7036.4533 3984.5158 22801.6937 298.3113 18817.1780 22741.2132 298.3113 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 PRESSAVG: 500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 4 CPUs 0.00162109 s/step 0.0187626 days/ns 129.98 MB memory ENERGY: 500 1683.0212 3068.4097 3263.2762 348.4072 -27.6052 -174.2088 0.0000 7120.1078 6170.3406 21451.7487 461.9589 15281.4082 21478.3044 400.8117 PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 PRESSAVG: 600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 600 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 4 CPUs 0.00163197 s/step 0.0188885 days/ns 130.23 MB memory ENERGY: 600 1608.8826 2782.6922 3258.4647 318.7853 -26.5941 -498.1950 0.0000 7148.7116 5264.6359 19857.3832 394.1509 14592.7474 19884.6066 424.6190 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 PRESSAVG: 700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 700 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 4 CPUs 0.00172117 s/step 0.0199209 days/ns 130.23 MB memory ENERGY: 700 1497.4864 2646.5602 3163.6056 270.4355 -26.8304 -572.4678 0.0000 7144.1424 4719.4160 18842.3479 353.3316 14122.9320 18868.2999 371.4302 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 PRESSAVG: 800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 800 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 4 CPUs 0.00163202 s/step 0.0188891 days/ns 130.23 MB memory ENERGY: 800 1469.1379 2511.1050 3088.3879 254.7755 -26.9270 -617.5844 0.0000 7141.7232 4333.0167 18153.6346 324.4028 13820.6179 18182.0341 335.3833 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 PRESSAVG: 900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 900 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 4 CPUs 0.00168736 s/step 0.0195296 days/ns 130.23 MB memory ENERGY: 900 1460.9043 2422.0728 3052.4275 255.3561 -27.7650 -669.3014 0.0000 7141.5928 4102.1884 17737.4754 307.1212 13635.2870 17765.7394 313.4743 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 PRESSAVG: 1000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1000 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 1463.1049 2420.9117 3028.2458 248.3592 -26.5536 -740.3105 0.0000 7123.5754 4017.5621 17534.8951 300.7854 13517.3329 17564.1891 306.1586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 The last velocity output (seq=1000) takes 0.000 seconds, 130.688 MB of memory in use PRESSURE: 1100 0 0 0 0 0 0 0 0 0 GPRESSURE: 1100 0 0 0 0 0 0 0 0 0 PRESSAVG: 1100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1100 0 0 0 0 0 0 0 0 0 ENERGY: 1100 1457.0767 2312.7698 2995.2899 222.2612 -25.8964 -744.5754 0.0000 7119.2130 3988.2777 17324.4164 298.5930 13336.1387 17353.9619 300.2528 PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 PRESSAVG: 1200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1200 0 0 0 0 0 0 0 0 0 ENERGY: 1200 1430.2971 2333.2175 2972.3955 234.4509 -24.8738 -758.1047 0.0000 7106.6075 4020.3457 17314.3356 300.9938 13293.9900 17348.3339 296.9536 PRESSURE: 1300 0 0 0 0 0 0 0 0 0 GPRESSURE: 1300 0 0 0 0 0 0 0 0 0 PRESSAVG: 1300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1300 0 0 0 0 0 0 0 0 0 ENERGY: 1300 1430.2768 2341.0752 2954.8390 237.6157 -26.2947 -764.8645 0.0000 7095.6772 3909.9878 17178.3127 292.7316 13268.3249 17202.5277 297.4983 PRESSURE: 1400 0 0 0 0 0 0 0 0 0 GPRESSURE: 1400 0 0 0 0 0 0 0 0 0 PRESSAVG: 1400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1400 0 0 0 0 0 0 0 0 0 ENERGY: 1400 1476.5224 2328.1310 2951.9318 223.1252 -24.9875 -784.1294 0.0000 7101.3329 3831.2275 17103.1540 286.8350 13271.9266 17127.7776 295.3514 PRESSURE: 1500 0 0 0 0 0 0 0 0 0 GPRESSURE: 1500 0 0 0 0 0 0 0 0 0 PRESSAVG: 1500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1500 0 0 0 0 0 0 0 0 0 ENERGY: 1500 1478.2058 2327.2612 2892.2144 232.1233 -25.2103 -835.2654 0.0000 7102.9305 3993.3441 17165.6036 298.9723 13172.2595 17194.5346 293.9105 PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 PRESSAVG: 1600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1600 0 0 0 0 0 0 0 0 0 ENERGY: 1600 1458.2136 2373.9662 2893.4916 244.0795 -26.2517 -833.1947 0.0000 7103.7877 3902.1247 17116.2170 292.1429 13214.0923 17145.1160 294.6477 PRESSURE: 1700 0 0 0 0 0 0 0 0 0 GPRESSURE: 1700 0 0 0 0 0 0 0 0 0 PRESSAVG: 1700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1700 0 0 0 0 0 0 0 0 0 ENERGY: 1700 1491.0263 2287.9118 2937.2678 213.4261 -26.2837 -829.9964 0.0000 7097.5038 3948.9643 17119.8201 295.6497 13170.8558 17147.8173 294.0113 PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 PRESSAVG: 1800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1800 0 0 0 0 0 0 0 0 0 ENERGY: 1800 1458.3353 2356.4741 2906.7913 239.6970 -27.1088 -843.8718 0.0000 7095.5702 3950.5249 17136.4122 295.7665 13185.8874 17165.5795 296.0472 PRESSURE: 1900 0 0 0 0 0 0 0 0 0 GPRESSURE: 1900 0 0 0 0 0 0 0 0 0 PRESSAVG: 1900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1900 0 0 0 0 0 0 0 0 0 ENERGY: 1900 1528.3020 2349.9153 2871.7492 214.4859 -26.4167 -815.5256 0.0000 7092.1117 3972.8302 17187.4519 297.4364 13214.6217 17217.4170 297.4146 PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 PRESSAVG: 2000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2000 0 0 0 0 0 0 0 0 0 TIMING: 2000 CPU: 46.4044, 0.00164554/step Wall: 46.4044, 0.00164554/step, 0.044978 hours remaining, 130.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 1516.6769 2324.7988 2845.5191 219.5625 -27.2383 -881.7849 0.0000 7097.3850 4024.6095 17119.5287 301.3130 13094.9192 17154.0760 298.7423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 The last velocity output (seq=2000) takes 0.000 seconds, 130.973 MB of memory in use PRESSURE: 2100 0 0 0 0 0 0 0 0 0 GPRESSURE: 2100 0 0 0 0 0 0 0 0 0 PRESSAVG: 2100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2100 0 0 0 0 0 0 0 0 0 ENERGY: 2100 1478.9436 2321.0142 2875.7448 228.9098 -27.4670 -829.0460 0.0000 7085.7213 4047.6199 17181.4405 303.0358 13133.8206 17214.4230 299.4299 PRESSURE: 2200 0 0 0 0 0 0 0 0 0 GPRESSURE: 2200 0 0 0 0 0 0 0 0 0 PRESSAVG: 2200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2200 0 0 0 0 0 0 0 0 0 ENERGY: 2200 1527.4490 2311.5033 2866.4826 234.3819 -27.1606 -861.3056 0.0000 7089.6254 3983.9201 17124.8960 298.2667 13140.9759 17153.9490 299.8152 PRESSURE: 2300 0 0 0 0 0 0 0 0 0 GPRESSURE: 2300 0 0 0 0 0 0 0 0 0 PRESSAVG: 2300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2300 0 0 0 0 0 0 0 0 0 ENERGY: 2300 1453.2873 2349.6003 2868.1375 208.7199 -26.2028 -856.4313 0.0000 7087.3283 3998.4367 17082.8759 299.3535 13084.4392 17115.3137 298.2155 PRESSURE: 2400 0 0 0 0 0 0 0 0 0 GPRESSURE: 2400 0 0 0 0 0 0 0 0 0 PRESSAVG: 2400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2400 0 0 0 0 0 0 0 0 0 ENERGY: 2400 1516.7485 2361.1058 2803.1753 213.9128 -25.9969 -858.0239 0.0000 7085.3819 3982.1333 17078.4368 298.1330 13096.3035 17110.2257 297.8769 PRESSURE: 2500 0 0 0 0 0 0 0 0 0 GPRESSURE: 2500 0 0 0 0 0 0 0 0 0 PRESSAVG: 2500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2500 0 0 0 0 0 0 0 0 0 ENERGY: 2500 1521.3702 2311.0453 2791.5677 204.6815 -24.6598 -878.6142 0.0000 7084.4801 3969.8939 16979.7646 297.2166 13009.8707 17009.8686 295.9986 PRESSURE: 2600 0 0 0 0 0 0 0 0 0 GPRESSURE: 2600 0 0 0 0 0 0 0 0 0 PRESSAVG: 2600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2600 0 0 0 0 0 0 0 0 0 ENERGY: 2600 1486.9726 2372.8261 2836.3109 221.5748 -25.7723 -885.2600 0.0000 7081.9165 3947.8938 17036.4625 295.5695 13088.5687 17066.1745 295.9428 PRESSURE: 2700 0 0 0 0 0 0 0 0 0 GPRESSURE: 2700 0 0 0 0 0 0 0 0 0 PRESSAVG: 2700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2700 0 0 0 0 0 0 0 0 0 ENERGY: 2700 1518.9720 2341.6232 2830.8129 216.2619 -26.1994 -865.9910 0.0000 7083.9979 3957.5913 17057.0688 296.2955 13099.4775 17090.0905 296.3520 PRESSURE: 2800 0 0 0 0 0 0 0 0 0 GPRESSURE: 2800 0 0 0 0 0 0 0 0 0 PRESSAVG: 2800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2800 0 0 0 0 0 0 0 0 0 ENERGY: 2800 1455.2557 2321.5341 2826.2422 209.4465 -25.8338 -826.2285 0.0000 7084.1603 4029.6050 17074.1815 301.6870 13044.5766 17109.5404 299.0874 PRESSURE: 2900 0 0 0 0 0 0 0 0 0 GPRESSURE: 2900 0 0 0 0 0 0 0 0 0 PRESSAVG: 2900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2900 0 0 0 0 0 0 0 0 0 ENERGY: 2900 1560.0939 2354.2361 2834.2134 215.7170 -25.0852 -878.9121 0.0000 7086.0174 3924.3680 17070.6484 293.8082 13146.2805 17099.9569 297.5835 PRESSURE: 3000 0 0 0 0 0 0 0 0 0 GPRESSURE: 3000 0 0 0 0 0 0 0 0 0 PRESSAVG: 3000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3000 0 0 0 0 0 0 0 0 0 TIMING: 3000 CPU: 48.111, 0.00170662/step Wall: 48.111, 0.00170662/step, 0.0461735 hours remaining, 131.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3000 1525.9289 2308.3066 2854.2738 229.5633 -24.2942 -867.1551 0.0000 7091.2763 3907.3091 17025.2088 292.5310 13117.8997 17057.6308 296.6355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=3000) takes 0.000 seconds, 131.012 MB of memory in use PRESSURE: 3100 0 0 0 0 0 0 0 0 0 GPRESSURE: 3100 0 0 0 0 0 0 0 0 0 PRESSAVG: 3100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3100 0 0 0 0 0 0 0 0 0 ENERGY: 3100 1492.4148 2327.7957 2872.0105 221.4954 -24.8032 -878.4734 0.0000 7097.6615 3946.7669 17054.8682 295.4852 13108.1013 17092.3737 296.6890 PRESSURE: 3200 0 0 0 0 0 0 0 0 0 GPRESSURE: 3200 0 0 0 0 0 0 0 0 0 PRESSAVG: 3200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3200 0 0 0 0 0 0 0 0 0 ENERGY: 3200 1506.2593 2348.4437 2840.1606 218.9433 -25.9203 -910.1690 0.0000 7089.6033 3928.2969 16995.6178 294.1023 13067.3209 17028.9557 296.9283 PRESSURE: 3300 0 0 0 0 0 0 0 0 0 GPRESSURE: 3300 0 0 0 0 0 0 0 0 0 PRESSAVG: 3300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3300 0 0 0 0 0 0 0 0 0 ENERGY: 3300 1524.2648 2297.1901 2851.2591 221.7263 -25.6081 -872.2711 0.0000 7081.8089 3931.2651 17009.6351 294.3246 13078.3700 17043.9154 294.2764 PRESSURE: 3400 0 0 0 0 0 0 0 0 0 GPRESSURE: 3400 0 0 0 0 0 0 0 0 0 PRESSAVG: 3400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3400 0 0 0 0 0 0 0 0 0 ENERGY: 3400 1514.7697 2330.1586 2845.1429 211.1951 -25.6178 -899.2998 0.0000 7096.4390 3931.0142 17003.8019 294.3058 13072.7877 17031.7418 295.7602 PRESSURE: 3500 0 0 0 0 0 0 0 0 0 GPRESSURE: 3500 0 0 0 0 0 0 0 0 0 PRESSAVG: 3500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3500 0 0 0 0 0 0 0 0 0 ENERGY: 3500 1517.2393 2312.2699 2852.4937 208.9728 -26.1324 -882.2734 0.0000 7092.8997 3960.2185 17035.6882 296.4922 13075.4697 17070.9791 296.8138 PRESSURE: 3600 0 0 0 0 0 0 0 0 0 GPRESSURE: 3600 0 0 0 0 0 0 0 0 0 PRESSAVG: 3600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3600 0 0 0 0 0 0 0 0 0 ENERGY: 3600 1517.0226 2279.7320 2845.9008 226.5470 -25.5298 -899.2244 0.0000 7097.5770 4008.2779 17050.3031 300.0903 13042.0252 17083.0074 296.2822 PRESSURE: 3700 0 0 0 0 0 0 0 0 0 GPRESSURE: 3700 0 0 0 0 0 0 0 0 0 PRESSAVG: 3700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3700 0 0 0 0 0 0 0 0 0 ENERGY: 3700 1467.0281 2401.6110 2842.4531 225.6952 -26.3860 -875.4390 0.0000 7095.7459 3948.8904 17079.5986 295.6441 13130.7082 17109.9898 297.7203 PRESSURE: 3800 0 0 0 0 0 0 0 0 0 GPRESSURE: 3800 0 0 0 0 0 0 0 0 0 PRESSAVG: 3800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3800 0 0 0 0 0 0 0 0 0 ENERGY: 3800 1534.2894 2291.6681 2820.5052 211.1240 -25.9679 -880.5391 0.0000 7094.0811 4034.1114 17079.2721 302.0244 13045.1608 17114.0959 297.1263 PRESSURE: 3900 0 0 0 0 0 0 0 0 0 GPRESSURE: 3900 0 0 0 0 0 0 0 0 0 PRESSAVG: 3900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3900 0 0 0 0 0 0 0 0 0 ENERGY: 3900 1497.5722 2344.3520 2830.8433 202.9750 -26.8483 -868.0226 0.0000 7090.3206 3903.3353 16974.5276 292.2335 13071.1923 17001.3526 296.1851 PRESSURE: 4000 0 0 0 0 0 0 0 0 0 GPRESSURE: 4000 0 0 0 0 0 0 0 0 0 PRESSAVG: 4000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4000 0 0 0 0 0 0 0 0 0 TIMING: 4000 CPU: 49.7389, 0.00162796/step Wall: 49.7389, 0.00162796/step, 0.0435933 hours remaining, 131.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 1529.9367 2311.3163 2807.1837 206.3504 -27.1701 -863.1171 0.0000 7090.3760 3898.3947 16953.2705 291.8636 13054.8759 16981.5748 292.0785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 The last velocity output (seq=4000) takes 0.000 seconds, 131.270 MB of memory in use PRESSURE: 4100 0 0 0 0 0 0 0 0 0 GPRESSURE: 4100 0 0 0 0 0 0 0 0 0 PRESSAVG: 4100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4100 0 0 0 0 0 0 0 0 0 ENERGY: 4100 1465.3271 2341.5141 2827.7479 211.4972 -27.2883 -904.9980 0.0000 7089.0825 3947.1823 16950.0648 295.5163 13002.8825 16982.7820 294.2667 PRESSURE: 4200 0 0 0 0 0 0 0 0 0 GPRESSURE: 4200 0 0 0 0 0 0 0 0 0 PRESSAVG: 4200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4200 0 0 0 0 0 0 0 0 0 ENERGY: 4200 1475.3694 2348.7689 2824.1875 213.3459 -26.8358 -881.3807 0.0000 7086.8204 3901.8256 16942.1011 292.1205 13040.2756 16970.2518 292.6787 LDB: ============= START OF LOAD BALANCING ============== 51.0598 LDB: ============== END OF LOAD BALANCING =============== 51.0598 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51.0601 PRESSURE: 4300 0 0 0 0 0 0 0 0 0 GPRESSURE: 4300 0 0 0 0 0 0 0 0 0 PRESSAVG: 4300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4300 0 0 0 0 0 0 0 0 0 ENERGY: 4300 1486.2834 2371.2762 2794.1673 232.2302 -26.0697 -902.0699 0.0000 7090.6524 3937.6590 16984.1290 294.8033 13046.4700 17019.1905 294.5415 LDB: ============= START OF LOAD BALANCING ============== 51.2157 LDB: Largest compute 1187 load 0.007243 is 5.0% of average load 0.145586 LDB: Average compute 0.000349 is 0.2% of average load 0.145586 LDB: TIME 51.2159 LOAD: AVG 0.145586 MAX 0.150509 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 131.27 MB LDB: TIME 51.216 LOAD: AVG 0.145586 MAX 0.150509 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 131.301 MB LDB: TIME 51.2183 LOAD: AVG 0.145586 MAX 0.148047 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 131.301 MB LDB: ============== END OF LOAD BALANCING =============== 51.2188 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51.2194 PRESSURE: 4400 0 0 0 0 0 0 0 0 0 GPRESSURE: 4400 0 0 0 0 0 0 0 0 0 PRESSAVG: 4400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4400 0 0 0 0 0 0 0 0 0 ENERGY: 4400 1494.5030 2351.2351 2808.0261 205.4511 -26.8070 -887.6065 0.0000 7088.5861 3961.9332 16995.3212 296.6206 13033.3880 17026.9821 294.0214 PRESSURE: 4500 0 0 0 0 0 0 0 0 0 GPRESSURE: 4500 0 0 0 0 0 0 0 0 0 PRESSAVG: 4500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4500 0 0 0 0 0 0 0 0 0 ENERGY: 4500 1535.8116 2310.3175 2781.0573 210.3996 -27.8412 -851.7875 0.0000 7081.2063 3926.3106 16965.4742 293.9536 13039.1635 16995.7237 295.4141 PRESSURE: 4600 0 0 0 0 0 0 0 0 0 GPRESSURE: 4600 0 0 0 0 0 0 0 0 0 PRESSAVG: 4600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4600 0 0 0 0 0 0 0 0 0 ENERGY: 4600 1493.4509 2302.4896 2821.4139 212.1084 -27.1092 -915.6200 0.0000 7087.7921 3926.2782 16900.8039 293.9512 12974.5257 16937.2654 293.2916 PRESSURE: 4700 0 0 0 0 0 0 0 0 0 GPRESSURE: 4700 0 0 0 0 0 0 0 0 0 PRESSAVG: 4700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4700 0 0 0 0 0 0 0 0 0 ENERGY: 4700 1503.7883 2314.6329 2816.7232 224.3993 -26.4736 -901.1492 0.0000 7088.7308 3882.4119 16903.0636 290.6670 13020.6516 16937.9438 292.9670 PRESSURE: 4800 0 0 0 0 0 0 0 0 0 GPRESSURE: 4800 0 0 0 0 0 0 0 0 0 PRESSAVG: 4800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4800 0 0 0 0 0 0 0 0 0 ENERGY: 4800 1516.5342 2280.4048 2840.2070 204.4643 -27.1198 -871.1679 0.0000 7083.6098 3899.1815 16926.1138 291.9225 13026.9323 16953.8791 292.5737 PRESSURE: 4900 0 0 0 0 0 0 0 0 0 GPRESSURE: 4900 0 0 0 0 0 0 0 0 0 PRESSAVG: 4900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4900 0 0 0 0 0 0 0 0 0 ENERGY: 4900 1510.5045 2299.5627 2789.5041 208.1977 -27.0746 -854.1055 0.0000 7086.0826 3912.6081 16925.2797 292.9278 13012.6716 16950.2431 292.5177 PRESSURE: 5000 0 0 0 0 0 0 0 0 0 GPRESSURE: 5000 0 0 0 0 0 0 0 0 0 PRESSAVG: 5000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5000 0 0 0 0 0 0 0 0 0 TIMING: 5000 CPU: 51.4031, 0.00166417/step Wall: 51.4031, 0.00166417/step, 0.0441004 hours remaining, 131.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5000 1488.2128 2326.8410 2834.9911 203.9551 -27.1866 -913.2473 0.0000 7088.7613 3912.8155 16915.1430 292.9433 13002.3275 16946.7093 292.1964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 The last velocity output (seq=5000) takes 0.000 seconds, 131.555 MB of memory in use PRESSURE: 5100 0 0 0 0 0 0 0 0 0 GPRESSURE: 5100 0 0 0 0 0 0 0 0 0 PRESSAVG: 5100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5100 0 0 0 0 0 0 0 0 0 ENERGY: 5100 1464.2549 2340.8863 2799.1361 214.6309 -27.5966 -919.5493 0.0000 7081.0267 3987.1851 16939.9742 298.5112 12952.7891 16969.9442 293.7295 PRESSURE: 5200 0 0 0 0 0 0 0 0 0 GPRESSURE: 5200 0 0 0 0 0 0 0 0 0 PRESSAVG: 5200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5200 0 0 0 0 0 0 0 0 0 ENERGY: 5200 1503.7237 2328.3506 2871.5924 213.6779 -27.0473 -898.6784 0.0000 7069.6095 3967.4094 17028.6377 297.0306 13061.2283 17058.0407 296.4414 PRESSURE: 5300 0 0 0 0 0 0 0 0 0 GPRESSURE: 5300 0 0 0 0 0 0 0 0 0 PRESSAVG: 5300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5300 0 0 0 0 0 0 0 0 0 ENERGY: 5300 1560.7659 2308.8018 2829.3218 231.2472 -26.4357 -882.6601 0.0000 7062.6132 3957.8978 17041.5520 296.3185 13083.6542 17072.7522 298.8222 PRESSURE: 5400 0 0 0 0 0 0 0 0 0 GPRESSURE: 5400 0 0 0 0 0 0 0 0 0 PRESSAVG: 5400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5400 0 0 0 0 0 0 0 0 0 ENERGY: 5400 1502.4123 2354.4533 2820.0286 210.6122 -27.2490 -887.3818 0.0000 7066.4982 3931.4951 16970.8689 294.3418 13039.3738 17003.2177 298.7817 PRESSURE: 5500 0 0 0 0 0 0 0 0 0 GPRESSURE: 5500 0 0 0 0 0 0 0 0 0 PRESSAVG: 5500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5500 0 0 0 0 0 0 0 0 0 ENERGY: 5500 1483.5787 2291.7590 2850.2758 198.2675 -27.8126 -877.1635 0.0000 7050.6596 3973.0496 16942.6141 297.4529 12969.5645 16979.7479 296.2230 PRESSURE: 5600 0 0 0 0 0 0 0 0 0 GPRESSURE: 5600 0 0 0 0 0 0 0 0 0 PRESSAVG: 5600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5600 0 0 0 0 0 0 0 0 0 ENERGY: 5600 1518.2895 2280.2380 2832.9358 213.1033 -27.4190 -889.2726 0.0000 7052.4486 3995.5768 16975.9003 299.1394 12980.3236 17011.7368 296.9786 PRESSURE: 5700 0 0 0 0 0 0 0 0 0 GPRESSURE: 5700 0 0 0 0 0 0 0 0 0 PRESSAVG: 5700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5700 0 0 0 0 0 0 0 0 0 ENERGY: 5700 1553.2084 2302.4605 2781.0423 211.6609 -27.4614 -870.9144 0.0000 7062.3375 3973.5009 16985.8348 297.4867 13012.3339 17014.2090 298.1621 PRESSURE: 5800 0 0 0 0 0 0 0 0 0 GPRESSURE: 5800 0 0 0 0 0 0 0 0 0 PRESSAVG: 5800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5800 0 0 0 0 0 0 0 0 0 ENERGY: 5800 1549.0613 2299.6330 2813.9912 223.5529 -27.0700 -892.9946 0.0000 7064.8476 3925.9573 16956.9786 293.9272 13031.0214 16990.7847 296.6185 PRESSURE: 5900 0 0 0 0 0 0 0 0 0 GPRESSURE: 5900 0 0 0 0 0 0 0 0 0 PRESSAVG: 5900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5900 0 0 0 0 0 0 0 0 0 ENERGY: 5900 1546.3781 2313.9942 2841.8967 228.4358 -25.8636 -899.0345 0.0000 7055.2261 3939.5146 17000.5475 294.9422 13061.0329 17033.3395 297.0394 PRESSURE: 6000 0 0 0 0 0 0 0 0 0 GPRESSURE: 6000 0 0 0 0 0 0 0 0 0 PRESSAVG: 6000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6000 0 0 0 0 0 0 0 0 0 TIMING: 6000 CPU: 53.0973, 0.00169415/step Wall: 53.0973, 0.00169415/step, 0.0444244 hours remaining, 131.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 1549.2547 2296.0878 2828.9234 210.4521 -26.4210 -915.8861 0.0000 7058.1704 4023.7369 17024.3182 301.2477 13000.5813 17058.1512 299.1240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 6100 0 0 0 0 0 0 0 0 0 GPRESSURE: 6100 0 0 0 0 0 0 0 0 0 PRESSAVG: 6100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6100 0 0 0 0 0 0 0 0 0 ENERGY: 6100 1486.8240 2305.7609 2881.0479 212.7293 -27.5396 -919.1083 0.0000 7055.6553 3950.4450 16945.8145 295.7605 12995.3695 16978.6586 296.4187 PRESSURE: 6200 0 0 0 0 0 0 0 0 0 GPRESSURE: 6200 0 0 0 0 0 0 0 0 0 PRESSAVG: 6200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6200 0 0 0 0 0 0 0 0 0 ENERGY: 6200 1492.9944 2318.7112 2847.3994 219.7479 -27.1048 -901.5102 0.0000 7051.5874 3932.3305 16934.1558 294.4043 13001.8254 16966.3849 295.2886 PRESSURE: 6300 0 0 0 0 0 0 0 0 0 GPRESSURE: 6300 0 0 0 0 0 0 0 0 0 PRESSAVG: 6300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6300 0 0 0 0 0 0 0 0 0 ENERGY: 6300 1484.7847 2293.3510 2826.3928 214.1111 -26.7595 -853.3453 0.0000 7053.4688 3931.3545 16923.3581 294.3313 12992.0036 16953.3441 295.8356 PRESSURE: 6400 0 0 0 0 0 0 0 0 0 GPRESSURE: 6400 0 0 0 0 0 0 0 0 0 PRESSAVG: 6400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6400 0 0 0 0 0 0 0 0 0 ENERGY: 6400 1545.4247 2303.5405 2803.7458 222.2917 -27.9416 -933.0379 0.0000 7066.6683 3952.1489 16932.8403 295.8881 12980.6915 16963.6993 295.2346 PRESSURE: 6500 0 0 0 0 0 0 0 0 0 GPRESSURE: 6500 0 0 0 0 0 0 0 0 0 PRESSAVG: 6500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6500 0 0 0 0 0 0 0 0 0 ENERGY: 6500 1504.4896 2303.4652 2816.9892 219.2925 -27.3156 -857.2290 0.0000 7059.7518 3936.4567 16955.9004 294.7133 13019.4437 16982.9653 295.7874 PRESSURE: 6600 0 0 0 0 0 0 0 0 0 GPRESSURE: 6600 0 0 0 0 0 0 0 0 0 PRESSAVG: 6600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6600 0 0 0 0 0 0 0 0 0 ENERGY: 6600 1526.4438 2332.9382 2799.8644 229.8860 -27.3674 -896.1275 0.0000 7069.7972 3939.9181 16975.3528 294.9724 13035.4347 17010.7063 296.0234 PRESSURE: 6700 0 0 0 0 0 0 0 0 0 GPRESSURE: 6700 0 0 0 0 0 0 0 0 0 PRESSAVG: 6700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6700 0 0 0 0 0 0 0 0 0 ENERGY: 6700 1481.0911 2273.6633 2825.2289 203.7858 -26.4250 -849.3587 0.0000 7068.8134 3940.2308 16917.0296 294.9958 12976.7988 16946.9284 296.9591 PRESSURE: 6800 0 0 0 0 0 0 0 0 0 GPRESSURE: 6800 0 0 0 0 0 0 0 0 0 PRESSAVG: 6800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6800 0 0 0 0 0 0 0 0 0 ENERGY: 6800 1532.1721 2324.0189 2783.3581 226.4233 -27.6551 -942.7524 0.0000 7076.8686 3975.2961 16947.7296 297.6211 12972.4335 16980.6545 295.9989 PRESSURE: 6900 0 0 0 0 0 0 0 0 0 GPRESSURE: 6900 0 0 0 0 0 0 0 0 0 PRESSAVG: 6900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6900 0 0 0 0 0 0 0 0 0 ENERGY: 6900 1540.8953 2331.4250 2782.1816 199.1759 -27.6523 -867.8981 0.0000 7067.7334 3953.5870 16979.4479 295.9958 13025.8608 17011.0299 295.8018 PRESSURE: 7000 0 0 0 0 0 0 0 0 0 GPRESSURE: 7000 0 0 0 0 0 0 0 0 0 PRESSAVG: 7000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7000 0 0 0 0 0 0 0 0 0 TIMING: 7000 CPU: 54.7998, 0.00170253/step Wall: 54.7998, 0.00170253/step, 0.0441713 hours remaining, 131.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7000 1505.7853 2279.6851 2793.6833 229.3970 -27.6008 -893.7427 0.0000 7074.4230 4030.0655 16991.6957 301.7215 12961.6302 17028.8138 297.4639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 7100 0 0 0 0 0 0 0 0 0 GPRESSURE: 7100 0 0 0 0 0 0 0 0 0 PRESSAVG: 7100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7100 0 0 0 0 0 0 0 0 0 ENERGY: 7100 1487.2232 2306.0997 2795.8133 226.5690 -26.5749 -885.2557 0.0000 7070.5882 4030.3257 17004.7885 301.7410 12974.4628 17039.9310 299.2368 PRESSURE: 7200 0 0 0 0 0 0 0 0 0 GPRESSURE: 7200 0 0 0 0 0 0 0 0 0 PRESSAVG: 7200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7200 0 0 0 0 0 0 0 0 0 ENERGY: 7200 1553.3183 2316.6639 2802.3600 222.9479 -27.4028 -901.8270 0.0000 7064.6419 4002.8932 17033.5955 299.6872 13030.7023 17066.1269 297.7516 PRESSURE: 7300 0 0 0 0 0 0 0 0 0 GPRESSURE: 7300 0 0 0 0 0 0 0 0 0 PRESSAVG: 7300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7300 0 0 0 0 0 0 0 0 0 ENERGY: 7300 1517.9380 2290.7017 2820.5203 213.6479 -26.1164 -864.5592 0.0000 7061.9813 4035.9070 17050.0206 302.1589 13014.1136 17082.4441 297.8316 PRESSURE: 7400 0 0 0 0 0 0 0 0 0 GPRESSURE: 7400 0 0 0 0 0 0 0 0 0 PRESSAVG: 7400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7400 0 0 0 0 0 0 0 0 0 ENERGY: 7400 1565.9354 2322.4253 2819.8240 221.3119 -26.8948 -918.6536 0.0000 7062.4713 3989.7540 17036.1735 298.7035 13046.4194 17071.0410 296.3691 PRESSURE: 7500 0 0 0 0 0 0 0 0 0 GPRESSURE: 7500 0 0 0 0 0 0 0 0 0 PRESSAVG: 7500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7500 0 0 0 0 0 0 0 0 0 ENERGY: 7500 1513.4133 2324.0509 2827.4382 214.1707 -26.2245 -873.8469 0.0000 7060.6045 4033.1841 17072.7902 301.9550 13039.6061 17106.5753 299.9840 PRESSURE: 7600 0 0 0 0 0 0 0 0 0 GPRESSURE: 7600 0 0 0 0 0 0 0 0 0 PRESSAVG: 7600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7600 0 0 0 0 0 0 0 0 0 ENERGY: 7600 1568.6657 2284.4337 2823.5648 206.0368 -25.3194 -879.9671 0.0000 7067.2920 3931.5358 16976.2423 294.3448 13044.7064 17003.6876 297.2655 PRESSURE: 7700 0 0 0 0 0 0 0 0 0 GPRESSURE: 7700 0 0 0 0 0 0 0 0 0 PRESSAVG: 7700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7700 0 0 0 0 0 0 0 0 0 ENERGY: 7700 1533.0919 2307.7392 2820.4642 212.9241 -24.5918 -904.3059 0.0000 7068.5929 3915.4374 16929.3520 293.1396 13013.9146 16961.2857 294.7308 PRESSURE: 7800 0 0 0 0 0 0 0 0 0 GPRESSURE: 7800 0 0 0 0 0 0 0 0 0 PRESSAVG: 7800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7800 0 0 0 0 0 0 0 0 0 ENERGY: 7800 1525.4299 2340.0015 2789.3078 213.8446 -26.8816 -891.4215 0.0000 7066.3036 3968.3306 16984.9149 297.0996 13016.5843 17016.8523 295.8595 PRESSURE: 7900 0 0 0 0 0 0 0 0 0 GPRESSURE: 7900 0 0 0 0 0 0 0 0 0 PRESSAVG: 7900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7900 0 0 0 0 0 0 0 0 0 ENERGY: 7900 1516.4112 2329.5545 2826.7161 212.0057 -25.1543 -901.9620 0.0000 7061.2860 3951.9248 16970.7820 295.8713 13018.8573 17000.3720 295.6753 PRESSURE: 8000 0 0 0 0 0 0 0 0 0 GPRESSURE: 8000 0 0 0 0 0 0 0 0 0 PRESSAVG: 8000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8000 0 0 0 0 0 0 0 0 0 TIMING: 8000 CPU: 56.5157, 0.00171589/step Wall: 56.5157, 0.00171589/step, 0.0440413 hours remaining, 131.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 1533.4377 2285.1867 2821.8826 212.9011 -25.3441 -864.9624 0.0000 7059.2654 3940.8472 16963.2141 295.0420 13022.3669 16998.3820 297.2605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 8100 0 0 0 0 0 0 0 0 0 GPRESSURE: 8100 0 0 0 0 0 0 0 0 0 PRESSAVG: 8100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8100 0 0 0 0 0 0 0 0 0 ENERGY: 8100 1478.5789 2331.9530 2813.5206 227.5056 -25.5888 -895.6666 0.0000 7058.1326 4010.7638 16999.1991 300.2764 12988.4353 17028.4839 297.6952 PRESSURE: 8200 0 0 0 0 0 0 0 0 0 GPRESSURE: 8200 0 0 0 0 0 0 0 0 0 PRESSAVG: 8200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8200 0 0 0 0 0 0 0 0 0 ENERGY: 8200 1521.0026 2330.8570 2843.2883 219.3323 -26.2457 -903.2784 0.0000 7055.9034 3983.3302 17024.1898 298.2226 13040.8596 17052.7087 299.3076 LDB: ============= START OF LOAD BALANCING ============== 57.8641 LDB: ============== END OF LOAD BALANCING =============== 57.8641 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57.8644 PRESSURE: 8300 0 0 0 0 0 0 0 0 0 GPRESSURE: 8300 0 0 0 0 0 0 0 0 0 PRESSAVG: 8300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8300 0 0 0 0 0 0 0 0 0 ENERGY: 8300 1515.7719 2294.3199 2801.3417 208.9818 -26.3017 -854.6842 0.0000 7052.1604 4029.4986 17021.0883 301.6791 12991.5898 17052.4280 299.0036 LDB: ============= START OF LOAD BALANCING ============== 58.0182 LDB: Largest compute 1187 load 0.006732 is 4.6% of average load 0.146309 LDB: Average compute 0.000349 is 0.2% of average load 0.146309 LDB: TIME 58.0186 LOAD: AVG 0.146309 MAX 0.152146 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 131.82 MB LDB: TIME 58.0187 LOAD: AVG 0.146309 MAX 0.152146 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 131.824 MB LDB: TIME 58.0187 LOAD: AVG 0.146309 MAX 0.148518 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 131.824 MB LDB: ============== END OF LOAD BALANCING =============== 58.0191 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58.0194 PRESSURE: 8400 0 0 0 0 0 0 0 0 0 GPRESSURE: 8400 0 0 0 0 0 0 0 0 0 PRESSAVG: 8400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8400 0 0 0 0 0 0 0 0 0 ENERGY: 8400 1525.0373 2268.6583 2837.5445 216.8955 -26.2881 -890.1693 0.0000 7059.6410 4007.5052 16998.8244 300.0325 12991.3192 17034.9558 297.9876 PRESSURE: 8500 0 0 0 0 0 0 0 0 0 GPRESSURE: 8500 0 0 0 0 0 0 0 0 0 PRESSAVG: 8500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8500 0 0 0 0 0 0 0 0 0 ENERGY: 8500 1529.6842 2308.6686 2791.2148 203.2005 -26.3611 -888.6680 0.0000 7056.7580 3965.7175 16940.2145 296.9039 12974.4970 16973.2230 297.1598 PRESSURE: 8600 0 0 0 0 0 0 0 0 0 GPRESSURE: 8600 0 0 0 0 0 0 0 0 0 PRESSAVG: 8600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8600 0 0 0 0 0 0 0 0 0 ENERGY: 8600 1507.8641 2307.0140 2806.6881 224.1806 -26.1209 -903.7535 0.0000 7051.9136 4004.4492 16972.2351 299.8037 12967.7859 17007.2295 297.9995 PRESSURE: 8700 0 0 0 0 0 0 0 0 0 GPRESSURE: 8700 0 0 0 0 0 0 0 0 0 PRESSAVG: 8700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8700 0 0 0 0 0 0 0 0 0 ENERGY: 8700 1521.0164 2266.6564 2773.7106 225.0401 -27.0208 -890.2015 0.0000 7053.3989 3987.5323 16910.1324 298.5372 12922.6001 16945.1891 298.0622 PRESSURE: 8800 0 0 0 0 0 0 0 0 0 GPRESSURE: 8800 0 0 0 0 0 0 0 0 0 PRESSAVG: 8800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8800 0 0 0 0 0 0 0 0 0 ENERGY: 8800 1512.0227 2315.4073 2796.8640 221.8655 -26.4756 -900.0348 0.0000 7061.0349 3921.0018 16901.6858 293.5562 12980.6841 16937.1636 295.1153 PRESSURE: 8900 0 0 0 0 0 0 0 0 0 GPRESSURE: 8900 0 0 0 0 0 0 0 0 0 PRESSAVG: 8900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8900 0 0 0 0 0 0 0 0 0 ENERGY: 8900 1505.4479 2323.7018 2791.0788 215.7535 -26.2358 -916.9039 0.0000 7058.4481 3942.9151 16894.2055 295.1968 12951.2904 16928.0879 293.2427 PRESSURE: 9000 0 0 0 0 0 0 0 0 0 GPRESSURE: 9000 0 0 0 0 0 0 0 0 0 PRESSAVG: 9000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9000 0 0 0 0 0 0 0 0 0 TIMING: 9000 CPU: 58.1892, 0.00167354/step Wall: 58.1892, 0.00167354/step, 0.0424892 hours remaining, 131.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9000 1530.2798 2302.7288 2819.0752 218.4418 -24.9171 -896.6899 0.0000 7053.8693 3948.4521 16951.2401 295.6113 13002.7879 16985.0633 295.9281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 9100 0 0 0 0 0 0 0 0 0 GPRESSURE: 9100 0 0 0 0 0 0 0 0 0 PRESSAVG: 9100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9100 0 0 0 0 0 0 0 0 0 ENERGY: 9100 1570.6891 2299.2256 2843.4822 213.2698 -25.4524 -930.1135 0.0000 7048.9270 3973.7601 16993.7879 297.5061 13020.0278 17021.4641 297.3625 PRESSURE: 9200 0 0 0 0 0 0 0 0 0 GPRESSURE: 9200 0 0 0 0 0 0 0 0 0 PRESSAVG: 9200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9200 0 0 0 0 0 0 0 0 0 ENERGY: 9200 1549.2477 2311.5628 2774.2846 229.4495 -25.4830 -891.1235 0.0000 7048.6734 3946.0347 16942.6461 295.4303 12996.6114 16971.7437 295.3534 PRESSURE: 9300 0 0 0 0 0 0 0 0 0 GPRESSURE: 9300 0 0 0 0 0 0 0 0 0 PRESSAVG: 9300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9300 0 0 0 0 0 0 0 0 0 ENERGY: 9300 1564.9606 2288.3120 2784.4255 214.1210 -26.3597 -874.8459 0.0000 7042.3103 3960.4181 16953.3418 296.5072 12992.9237 16986.5537 296.7004 PRESSURE: 9400 0 0 0 0 0 0 0 0 0 GPRESSURE: 9400 0 0 0 0 0 0 0 0 0 PRESSAVG: 9400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9400 0 0 0 0 0 0 0 0 0 ENERGY: 9400 1511.3993 2318.7233 2818.3664 206.6521 -25.8898 -878.3052 0.0000 7046.7198 4015.6389 17013.3047 300.6414 12997.6658 17048.1887 298.3701 PRESSURE: 9500 0 0 0 0 0 0 0 0 0 GPRESSURE: 9500 0 0 0 0 0 0 0 0 0 PRESSAVG: 9500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9500 0 0 0 0 0 0 0 0 0 ENERGY: 9500 1516.5868 2312.2735 2833.6481 213.4572 -26.1604 -848.4095 0.0000 7050.9524 3960.8326 17013.1807 296.5382 13052.3481 17044.2891 298.5845 PRESSURE: 9600 0 0 0 0 0 0 0 0 0 GPRESSURE: 9600 0 0 0 0 0 0 0 0 0 PRESSAVG: 9600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9600 0 0 0 0 0 0 0 0 0 ENERGY: 9600 1513.3844 2316.5842 2847.5090 212.0336 -25.9621 -913.6354 0.0000 7055.7119 4021.0118 17026.6374 301.0437 13005.6256 17057.3229 300.3055 PRESSURE: 9700 0 0 0 0 0 0 0 0 0 GPRESSURE: 9700 0 0 0 0 0 0 0 0 0 PRESSAVG: 9700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9700 0 0 0 0 0 0 0 0 0 ENERGY: 9700 1529.3218 2329.8056 2823.4225 218.8890 -26.4969 -873.8202 0.0000 7051.8139 3964.0334 17016.9692 296.7779 13052.9358 17049.7352 297.5043 PRESSURE: 9800 0 0 0 0 0 0 0 0 0 GPRESSURE: 9800 0 0 0 0 0 0 0 0 0 PRESSAVG: 9800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9800 0 0 0 0 0 0 0 0 0 ENERGY: 9800 1520.9624 2324.5887 2802.8175 225.7155 -27.2617 -912.1651 0.0000 7062.6374 4057.5647 17054.8595 303.7803 12997.2947 17089.7542 299.3862 PRESSURE: 9900 0 0 0 0 0 0 0 0 0 GPRESSURE: 9900 0 0 0 0 0 0 0 0 0 PRESSAVG: 9900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9900 0 0 0 0 0 0 0 0 0 ENERGY: 9900 1563.6354 2326.1563 2842.8472 225.9333 -25.5871 -893.3005 0.0000 7062.8515 3991.1895 17093.7255 298.8110 13102.5360 17125.0980 301.3394 PRESSURE: 10000 0 0 0 0 0 0 0 0 0 GPRESSURE: 10000 0 0 0 0 0 0 0 0 0 PRESSAVG: 10000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10000 0 0 0 0 0 0 0 0 0 TIMING: 10000 CPU: 59.9433, 0.0017541/step Wall: 59.9433, 0.0017541/step, 0.0440473 hours remaining, 131.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 1538.7951 2298.8160 2824.2540 234.8442 -25.0266 -876.0832 0.0000 7074.9573 3968.8570 17039.4138 297.1390 13070.5568 17071.8301 299.3627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 10100 0 0 0 0 0 0 0 0 0 GPRESSURE: 10100 0 0 0 0 0 0 0 0 0 PRESSAVG: 10100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10100 0 0 0 0 0 0 0 0 0 ENERGY: 10100 1567.2279 2340.0967 2822.6475 204.9118 -25.7584 -911.8627 0.0000 7090.9139 3949.1790 17037.3557 295.6657 13088.1767 17066.1944 297.4060 PRESSURE: 10200 0 0 0 0 0 0 0 0 0 GPRESSURE: 10200 0 0 0 0 0 0 0 0 0 PRESSAVG: 10200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10200 0 0 0 0 0 0 0 0 0 ENERGY: 10200 1553.3427 2347.5541 2824.2314 220.8159 -26.8591 -897.8891 0.0000 7080.5841 3908.3254 17010.1054 292.6071 13101.7800 17041.8425 297.2585 PRESSURE: 10300 0 0 0 0 0 0 0 0 0 GPRESSURE: 10300 0 0 0 0 0 0 0 0 0 PRESSAVG: 10300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10300 0 0 0 0 0 0 0 0 0 ENERGY: 10300 1533.7385 2317.5136 2801.8418 224.4598 -25.8500 -897.4238 0.0000 7080.3760 3955.4074 16990.0632 296.1320 13034.6559 17024.9630 297.5477 PRESSURE: 10400 0 0 0 0 0 0 0 0 0 GPRESSURE: 10400 0 0 0 0 0 0 0 0 0 PRESSAVG: 10400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10400 0 0 0 0 0 0 0 0 0 ENERGY: 10400 1470.9806 2314.9776 2795.8074 204.9162 -25.0250 -891.6453 0.0000 7078.2364 3992.0294 16940.2773 298.8739 12948.2479 16971.5103 296.9846 PRESSURE: 10500 0 0 0 0 0 0 0 0 0 GPRESSURE: 10500 0 0 0 0 0 0 0 0 0 PRESSAVG: 10500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10500 0 0 0 0 0 0 0 0 0 ENERGY: 10500 1486.8152 2296.3326 2827.1778 240.3145 -25.1968 -916.3525 0.0000 7084.1811 4017.9827 17011.2546 300.8169 12993.2719 17041.6696 296.8530 PRESSURE: 10600 0 0 0 0 0 0 0 0 0 GPRESSURE: 10600 0 0 0 0 0 0 0 0 0 PRESSAVG: 10600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10600 0 0 0 0 0 0 0 0 0 ENERGY: 10600 1553.5895 2314.4066 2840.2053 228.0955 -26.0699 -938.7977 0.0000 7083.1121 3922.6347 16977.1760 293.6784 13054.5413 17005.0767 298.1938 PRESSURE: 10700 0 0 0 0 0 0 0 0 0 GPRESSURE: 10700 0 0 0 0 0 0 0 0 0 PRESSAVG: 10700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10700 0 0 0 0 0 0 0 0 0 ENERGY: 10700 1485.9337 2329.8015 2847.6556 229.1062 -25.4949 -918.4545 0.0000 7074.5836 3964.7833 16987.9146 296.8340 13023.1312 17017.7221 295.7745 PRESSURE: 10800 0 0 0 0 0 0 0 0 0 GPRESSURE: 10800 0 0 0 0 0 0 0 0 0 PRESSAVG: 10800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10800 0 0 0 0 0 0 0 0 0 ENERGY: 10800 1546.8509 2309.4542 2829.9911 203.0329 -27.1452 -914.3921 0.0000 7074.8399 3937.0965 16959.7283 294.7612 13022.6318 16991.4882 295.2967 PRESSURE: 10900 0 0 0 0 0 0 0 0 0 GPRESSURE: 10900 0 0 0 0 0 0 0 0 0 PRESSAVG: 10900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10900 0 0 0 0 0 0 0 0 0 ENERGY: 10900 1528.2761 2298.4339 2820.3686 215.5098 -26.6082 -910.9640 0.0000 7071.0968 3959.3764 16955.4893 296.4292 12996.1129 16988.8870 296.5115 PRESSURE: 11000 0 0 0 0 0 0 0 0 0 GPRESSURE: 11000 0 0 0 0 0 0 0 0 0 PRESSAVG: 11000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11000 0 0 0 0 0 0 0 0 0 TIMING: 11000 CPU: 61.6521, 0.00170875/step Wall: 61.6521, 0.00170875/step, 0.0424339 hours remaining, 131.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11000 1490.1789 2255.3684 2826.8460 205.7499 -27.0479 -880.0392 0.0000 7069.6083 3982.3550 16923.0195 298.1495 12940.6645 16957.5292 296.7744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11100 0 0 0 0 0 0 0 0 0 GPRESSURE: 11100 0 0 0 0 0 0 0 0 0 PRESSAVG: 11100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11100 0 0 0 0 0 0 0 0 0 ENERGY: 11100 1567.4749 2308.3299 2825.4992 214.2274 -27.2134 -915.5427 0.0000 7074.9898 3829.5140 16877.2791 286.7067 13047.7651 16906.4748 294.2780 PRESSURE: 11200 0 0 0 0 0 0 0 0 0 GPRESSURE: 11200 0 0 0 0 0 0 0 0 0 PRESSAVG: 11200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11200 0 0 0 0 0 0 0 0 0 ENERGY: 11200 1527.6947 2294.1884 2828.2014 225.2369 -26.3262 -908.8187 0.0000 7061.6512 3853.6506 16855.4783 288.5138 13001.8277 16886.1404 291.7446 PRESSURE: 11300 0 0 0 0 0 0 0 0 0 GPRESSURE: 11300 0 0 0 0 0 0 0 0 0 PRESSAVG: 11300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11300 0 0 0 0 0 0 0 0 0 ENERGY: 11300 1450.4384 2300.6406 2819.1332 214.8796 -26.3890 -886.3833 0.0000 7057.9036 3945.9274 16876.1505 295.4223 12930.2231 16906.8726 293.4909 PRESSURE: 11400 0 0 0 0 0 0 0 0 0 GPRESSURE: 11400 0 0 0 0 0 0 0 0 0 PRESSAVG: 11400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11400 0 0 0 0 0 0 0 0 0 ENERGY: 11400 1487.5672 2301.4069 2849.9574 209.4294 -25.5584 -922.4853 0.0000 7056.7657 3924.0113 16881.0942 293.7815 12957.0829 16916.3291 293.9786 PRESSURE: 11500 0 0 0 0 0 0 0 0 0 GPRESSURE: 11500 0 0 0 0 0 0 0 0 0 PRESSAVG: 11500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11500 0 0 0 0 0 0 0 0 0 ENERGY: 11500 1538.1794 2248.9285 2808.7876 233.4807 -27.4243 -882.4637 0.0000 7062.8244 3925.5154 16907.8280 293.8941 12982.3126 16940.2704 294.6903 PRESSURE: 11600 0 0 0 0 0 0 0 0 0 GPRESSURE: 11600 0 0 0 0 0 0 0 0 0 PRESSAVG: 11600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11600 0 0 0 0 0 0 0 0 0 ENERGY: 11600 1546.3819 2307.1685 2795.8541 214.5511 -26.3751 -935.8025 0.0000 7064.4774 3935.3068 16901.5621 294.6272 12966.2553 16932.1449 295.1374 PRESSURE: 11700 0 0 0 0 0 0 0 0 0 GPRESSURE: 11700 0 0 0 0 0 0 0 0 0 PRESSAVG: 11700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11700 0 0 0 0 0 0 0 0 0 ENERGY: 11700 1482.9340 2311.6565 2820.4440 223.6939 -26.1074 -918.7252 0.0000 7066.3515 3963.5769 16923.8242 296.7437 12960.2472 16953.6365 295.1959 PRESSURE: 11800 0 0 0 0 0 0 0 0 0 GPRESSURE: 11800 0 0 0 0 0 0 0 0 0 PRESSAVG: 11800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11800 0 0 0 0 0 0 0 0 0 ENERGY: 11800 1496.1101 2288.9871 2813.1563 215.2499 -26.8207 -910.0318 0.0000 7060.3095 3959.4180 16896.3784 296.4323 12936.9603 16928.1734 296.2291 PRESSURE: 11900 0 0 0 0 0 0 0 0 0 GPRESSURE: 11900 0 0 0 0 0 0 0 0 0 PRESSAVG: 11900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11900 0 0 0 0 0 0 0 0 0 ENERGY: 11900 1454.2197 2340.4245 2804.9254 211.3331 -25.9366 -956.4208 0.0000 7068.0459 3979.3825 16875.9737 297.9270 12896.5912 16911.2530 295.0554 PRESSURE: 12000 0 0 0 0 0 0 0 0 0 GPRESSURE: 12000 0 0 0 0 0 0 0 0 0 PRESSAVG: 12000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12000 0 0 0 0 0 0 0 0 0 TIMING: 12000 CPU: 63.4122, 0.00176013/step Wall: 63.4122, 0.00176013/step, 0.0432211 hours remaining, 131.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 1498.9290 2294.4033 2812.5980 198.4805 -25.5710 -886.9670 0.0000 7069.9229 3960.7653 16922.5611 296.5332 12961.7958 16951.9121 295.0254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 12100 0 0 0 0 0 0 0 0 0 GPRESSURE: 12100 0 0 0 0 0 0 0 0 0 PRESSAVG: 12100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12100 0 0 0 0 0 0 0 0 0 ENERGY: 12100 1500.8307 2298.5893 2772.2014 225.6908 -25.9959 -880.1909 0.0000 7069.9275 3938.7892 16899.8420 294.8879 12961.0528 16934.2208 295.2813 PRESSURE: 12200 0 0 0 0 0 0 0 0 0 GPRESSURE: 12200 0 0 0 0 0 0 0 0 0 PRESSAVG: 12200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12200 0 0 0 0 0 0 0 0 0 ENERGY: 12200 1545.5007 2248.8275 2819.5542 234.6241 -27.4795 -905.7907 0.0000 7067.7068 3929.6681 16912.6113 294.2050 12982.9431 16944.6994 295.3623 LDB: ============= START OF LOAD BALANCING ============== 64.7886 LDB: ============== END OF LOAD BALANCING =============== 64.7887 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64.789 PRESSURE: 12300 0 0 0 0 0 0 0 0 0 GPRESSURE: 12300 0 0 0 0 0 0 0 0 0 PRESSAVG: 12300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12300 0 0 0 0 0 0 0 0 0 ENERGY: 12300 1483.3370 2247.9268 2803.8079 219.8819 -27.2088 -882.3165 0.0000 7060.5746 3960.7999 16866.8028 296.5358 12906.0029 16900.0378 294.9706 LDB: ============= START OF LOAD BALANCING ============== 64.9607 LDB: Largest compute 1187 load 0.007008 is 4.7% of average load 0.148424 LDB: Average compute 0.000356 is 0.2% of average load 0.148424 LDB: TIME 64.9609 LOAD: AVG 0.148424 MAX 0.170901 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 131.824 MB LDB: TIME 64.961 LOAD: AVG 0.148424 MAX 0.170901 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 131.824 MB LDB: TIME 64.9612 LOAD: AVG 0.148424 MAX 0.150481 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 131.824 MB LDB: ============== END OF LOAD BALANCING =============== 64.9615 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64.9619 PRESSURE: 12400 0 0 0 0 0 0 0 0 0 GPRESSURE: 12400 0 0 0 0 0 0 0 0 0 PRESSAVG: 12400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12400 0 0 0 0 0 0 0 0 0 ENERGY: 12400 1472.5537 2291.9648 2795.5680 218.3362 -27.1020 -875.4804 0.0000 7070.2545 3971.5225 16917.6172 297.3385 12946.0948 16951.1325 295.1371 PRESSURE: 12500 0 0 0 0 0 0 0 0 0 GPRESSURE: 12500 0 0 0 0 0 0 0 0 0 PRESSAVG: 12500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12500 0 0 0 0 0 0 0 0 0 ENERGY: 12500 1536.1613 2300.1806 2808.1521 207.9457 -26.7764 -891.7308 0.0000 7079.6371 3947.7712 16961.3408 295.5603 13013.5696 16995.2066 295.3658 PRESSURE: 12600 0 0 0 0 0 0 0 0 0 GPRESSURE: 12600 0 0 0 0 0 0 0 0 0 PRESSAVG: 12600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12600 0 0 0 0 0 0 0 0 0 ENERGY: 12600 1524.7170 2295.3768 2794.5196 216.3954 -27.7158 -834.1484 0.0000 7074.3212 3957.4300 17000.8957 296.2835 13043.4657 17030.7556 297.9232 PRESSURE: 12700 0 0 0 0 0 0 0 0 0 GPRESSURE: 12700 0 0 0 0 0 0 0 0 0 PRESSAVG: 12700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12700 0 0 0 0 0 0 0 0 0 ENERGY: 12700 1520.1364 2255.0485 2823.0409 232.2680 -27.0710 -895.0333 0.0000 7085.8356 3999.8146 16994.0398 299.4567 12994.2252 17026.4061 296.5833 PRESSURE: 12800 0 0 0 0 0 0 0 0 0 GPRESSURE: 12800 0 0 0 0 0 0 0 0 0 PRESSAVG: 12800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12800 0 0 0 0 0 0 0 0 0 ENERGY: 12800 1530.2430 2263.4254 2849.6415 223.6448 -26.8906 -898.2462 0.0000 7092.5681 3936.5538 16970.9399 294.7205 13034.3860 17001.9758 296.7706 PRESSURE: 12900 0 0 0 0 0 0 0 0 0 GPRESSURE: 12900 0 0 0 0 0 0 0 0 0 PRESSAVG: 12900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12900 0 0 0 0 0 0 0 0 0 ENERGY: 12900 1567.0167 2235.6379 2808.4325 208.6422 -27.7964 -871.0807 0.0000 7092.8292 3985.2672 16998.9485 298.3676 13013.6813 17034.4508 297.2133 PRESSURE: 13000 0 0 0 0 0 0 0 0 0 GPRESSURE: 13000 0 0 0 0 0 0 0 0 0 PRESSAVG: 13000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13000 0 0 0 0 0 0 0 0 0 TIMING: 13000 CPU: 65.1787, 0.00176654/step Wall: 65.1787, 0.00176654/step, 0.0428875 hours remaining, 131.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13000 1518.5388 2321.5778 2805.7168 218.8597 -27.6760 -868.9613 0.0000 7090.6052 3990.2465 17048.9074 298.7404 13058.6610 17081.7751 298.1654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 13100 0 0 0 0 0 0 0 0 0 GPRESSURE: 13100 0 0 0 0 0 0 0 0 0 PRESSAVG: 13100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13100 0 0 0 0 0 0 0 0 0 ENERGY: 13100 1534.8503 2356.6918 2828.3563 225.8935 -26.8375 -875.4178 0.0000 7092.8682 3946.6355 17083.0403 295.4753 13136.4049 17115.5348 299.9598 PRESSURE: 13200 0 0 0 0 0 0 0 0 0 GPRESSURE: 13200 0 0 0 0 0 0 0 0 0 PRESSAVG: 13200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13200 0 0 0 0 0 0 0 0 0 ENERGY: 13200 1561.6897 2275.8924 2835.3581 217.9064 -27.5551 -907.9562 0.0000 7088.9465 4012.8216 17057.1034 300.4305 13044.2818 17090.6489 300.2529 PRESSURE: 13300 0 0 0 0 0 0 0 0 0 GPRESSURE: 13300 0 0 0 0 0 0 0 0 0 PRESSAVG: 13300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13300 0 0 0 0 0 0 0 0 0 ENERGY: 13300 1551.8045 2355.8793 2795.9456 210.3734 -28.1070 -880.9229 0.0000 7088.1972 4023.7588 17116.9289 301.2494 13093.1701 17149.2659 299.9519 PRESSURE: 13400 0 0 0 0 0 0 0 0 0 GPRESSURE: 13400 0 0 0 0 0 0 0 0 0 PRESSAVG: 13400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13400 0 0 0 0 0 0 0 0 0 ENERGY: 13400 1506.6708 2327.5484 2821.3971 207.7028 -26.8903 -917.9322 0.0000 7091.7799 4161.8328 17172.1092 311.5866 13010.2765 17206.3525 302.3413 PRESSURE: 13500 0 0 0 0 0 0 0 0 0 GPRESSURE: 13500 0 0 0 0 0 0 0 0 0 PRESSAVG: 13500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13500 0 0 0 0 0 0 0 0 0 ENERGY: 13500 1567.5965 2358.1751 2816.7441 215.8514 -27.3470 -897.6482 0.0000 7092.1053 4015.3777 17140.8549 300.6219 13125.4772 17175.5721 303.0505 PRESSURE: 13600 0 0 0 0 0 0 0 0 0 GPRESSURE: 13600 0 0 0 0 0 0 0 0 0 PRESSAVG: 13600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13600 0 0 0 0 0 0 0 0 0 ENERGY: 13600 1562.7429 2324.9112 2808.4877 216.2386 -26.1364 -893.9609 0.0000 7086.5626 4117.1020 17195.9477 308.2377 13078.8457 17233.6844 303.2026 PRESSURE: 13700 0 0 0 0 0 0 0 0 0 GPRESSURE: 13700 0 0 0 0 0 0 0 0 0 PRESSAVG: 13700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13700 0 0 0 0 0 0 0 0 0 ENERGY: 13700 1548.7286 2333.3805 2788.3425 218.7297 -25.1406 -871.1362 0.0000 7085.3685 4042.4012 17120.6743 302.6451 13078.2731 17155.6887 302.7111 PRESSURE: 13800 0 0 0 0 0 0 0 0 0 GPRESSURE: 13800 0 0 0 0 0 0 0 0 0 PRESSAVG: 13800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13800 0 0 0 0 0 0 0 0 0 ENERGY: 13800 1544.1258 2361.8027 2852.8240 210.9162 -26.1282 -917.8168 0.0000 7089.8883 4048.4159 17164.0279 303.0954 13115.6120 17201.7796 303.4567 PRESSURE: 13900 0 0 0 0 0 0 0 0 0 GPRESSURE: 13900 0 0 0 0 0 0 0 0 0 PRESSAVG: 13900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13900 0 0 0 0 0 0 0 0 0 ENERGY: 13900 1564.8042 2284.3418 2854.3513 198.5685 -25.9021 -924.7258 0.0000 7086.8295 4108.4656 17146.7331 307.5912 13038.2675 17172.3449 303.4377 PRESSURE: 14000 0 0 0 0 0 0 0 0 0 GPRESSURE: 14000 0 0 0 0 0 0 0 0 0 PRESSAVG: 14000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14000 0 0 0 0 0 0 0 0 0 TIMING: 14000 CPU: 66.9293, 0.0017506/step Wall: 66.9293, 0.0017506/step, 0.0420144 hours remaining, 132.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 1569.7641 2379.5979 2841.9045 214.7103 -26.7753 -903.7651 0.0000 7087.1177 3954.6412 17117.1953 296.0747 13162.5541 17147.7088 302.0331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 14100 0 0 0 0 0 0 0 0 0 GPRESSURE: 14100 0 0 0 0 0 0 0 0 0 PRESSAVG: 14100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14100 0 0 0 0 0 0 0 0 0 ENERGY: 14100 1572.4380 2286.7887 2808.7378 220.6966 -27.4643 -902.8884 0.0000 7089.4099 4046.1306 17093.8488 302.9243 13047.7183 17123.9208 301.4356 PRESSURE: 14200 0 0 0 0 0 0 0 0 0 GPRESSURE: 14200 0 0 0 0 0 0 0 0 0 PRESSAVG: 14200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14200 0 0 0 0 0 0 0 0 0 ENERGY: 14200 1535.7162 2268.1953 2810.6034 202.4674 -28.4574 -906.5385 0.0000 7084.3231 4007.5367 16973.8461 300.0348 12966.3095 17009.8666 297.8105 PRESSURE: 14300 0 0 0 0 0 0 0 0 0 GPRESSURE: 14300 0 0 0 0 0 0 0 0 0 PRESSAVG: 14300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14300 0 0 0 0 0 0 0 0 0 ENERGY: 14300 1570.3617 2323.0871 2808.0458 214.8703 -29.3932 -952.1476 0.0000 7089.8405 4031.8053 17056.4700 301.8518 13024.6647 17087.7409 299.6037 PRESSURE: 14400 0 0 0 0 0 0 0 0 0 GPRESSURE: 14400 0 0 0 0 0 0 0 0 0 PRESSAVG: 14400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14400 0 0 0 0 0 0 0 0 0 ENERGY: 14400 1515.1321 2331.2394 2791.7235 206.9157 -28.4242 -842.8989 0.0000 7086.6954 3919.8582 16980.2411 293.4706 13060.3830 17010.1051 298.5336 PRESSURE: 14500 0 0 0 0 0 0 0 0 0 GPRESSURE: 14500 0 0 0 0 0 0 0 0 0 PRESSAVG: 14500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14500 0 0 0 0 0 0 0 0 0 ENERGY: 14500 1533.9440 2268.6433 2827.0014 217.6856 -28.4248 -908.2861 0.0000 7085.4077 3989.8053 16985.7763 298.7073 12995.9711 17019.4452 296.5395 PRESSURE: 14600 0 0 0 0 0 0 0 0 0 GPRESSURE: 14600 0 0 0 0 0 0 0 0 0 PRESSAVG: 14600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14600 0 0 0 0 0 0 0 0 0 ENERGY: 14600 1531.5472 2277.9658 2813.4870 200.3034 -28.6159 -844.8198 0.0000 7094.5607 3898.2210 16942.6494 291.8506 13044.4284 16971.6046 296.1930 PRESSURE: 14700 0 0 0 0 0 0 0 0 0 GPRESSURE: 14700 0 0 0 0 0 0 0 0 0 PRESSAVG: 14700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14700 0 0 0 0 0 0 0 0 0 ENERGY: 14700 1522.6075 2336.1110 2827.0684 212.3974 -27.9804 -922.9810 0.0000 7093.5599 3919.4389 16960.2217 293.4392 13040.7828 17000.7195 295.7664 PRESSURE: 14800 0 0 0 0 0 0 0 0 0 GPRESSURE: 14800 0 0 0 0 0 0 0 0 0 PRESSAVG: 14800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14800 0 0 0 0 0 0 0 0 0 ENERGY: 14800 1523.7130 2319.5301 2826.6977 207.6346 -29.0769 -886.3739 0.0000 7088.7566 3967.0966 17017.9778 297.0072 13050.8812 17051.3943 297.5448 PRESSURE: 14900 0 0 0 0 0 0 0 0 0 GPRESSURE: 14900 0 0 0 0 0 0 0 0 0 PRESSAVG: 14900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14900 0 0 0 0 0 0 0 0 0 ENERGY: 14900 1538.5086 2318.5055 2831.8707 213.7983 -27.3165 -876.5486 0.0000 7082.8470 3937.9460 17019.6109 294.8248 13081.6649 17047.0039 296.6758 PRESSURE: 15000 0 0 0 0 0 0 0 0 0 GPRESSURE: 15000 0 0 0 0 0 0 0 0 0 PRESSAVG: 15000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15000 0 0 0 0 0 0 0 0 0 TIMING: 15000 CPU: 68.6534, 0.00172402/step Wall: 68.6534, 0.00172402/step, 0.0408976 hours remaining, 132.105469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15000 1518.4286 2367.5897 2859.2367 225.2004 -26.9051 -929.9951 0.0000 7085.1494 3945.7596 17044.4644 295.4097 13098.7048 17076.4992 299.2492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 15100 0 0 0 0 0 0 0 0 0 GPRESSURE: 15100 0 0 0 0 0 0 0 0 0 PRESSAVG: 15100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15100 0 0 0 0 0 0 0 0 0 ENERGY: 15100 1560.4275 2322.4774 2835.6316 211.1340 -27.0120 -904.2809 0.0000 7082.8863 3956.5509 17037.8149 296.2177 13081.2639 17065.9143 299.1565 PRESSURE: 15200 0 0 0 0 0 0 0 0 0 GPRESSURE: 15200 0 0 0 0 0 0 0 0 0 PRESSAVG: 15200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15200 0 0 0 0 0 0 0 0 0 ENERGY: 15200 1521.7762 2352.3198 2822.9971 229.5600 -27.4955 -884.2781 0.0000 7085.8296 3954.7490 17055.4581 296.0828 13100.7091 17087.6581 297.9418 PRESSURE: 15300 0 0 0 0 0 0 0 0 0 GPRESSURE: 15300 0 0 0 0 0 0 0 0 0 PRESSAVG: 15300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15300 0 0 0 0 0 0 0 0 0 ENERGY: 15300 1546.7460 2277.5007 2857.4267 219.0759 -27.3971 -918.0624 0.0000 7086.3321 4025.5728 17067.1947 301.3852 13041.6218 17104.0918 298.5757 PRESSURE: 15400 0 0 0 0 0 0 0 0 0 GPRESSURE: 15400 0 0 0 0 0 0 0 0 0 PRESSAVG: 15400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15400 0 0 0 0 0 0 0 0 0 ENERGY: 15400 1602.7831 2322.1894 2832.2367 215.6918 -28.9830 -884.7101 0.0000 7088.0912 3982.1608 17129.4598 298.1350 13147.2990 17156.1322 301.3700 PRESSURE: 15500 0 0 0 0 0 0 0 0 0 GPRESSURE: 15500 0 0 0 0 0 0 0 0 0 PRESSAVG: 15500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15500 0 0 0 0 0 0 0 0 0 ENERGY: 15500 1534.7071 2312.7874 2825.3824 230.7520 -28.6357 -899.2849 0.0000 7080.6916 4012.3516 17068.7515 300.3953 13056.3999 17100.3239 299.9394 PRESSURE: 15600 0 0 0 0 0 0 0 0 0 GPRESSURE: 15600 0 0 0 0 0 0 0 0 0 PRESSAVG: 15600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15600 0 0 0 0 0 0 0 0 0 ENERGY: 15600 1529.4823 2359.3698 2805.7923 217.5452 -27.8985 -932.5090 0.0000 7092.4937 3997.9724 17042.2482 299.3188 13044.2758 17075.3814 299.1997 PRESSURE: 15700 0 0 0 0 0 0 0 0 0 GPRESSURE: 15700 0 0 0 0 0 0 0 0 0 PRESSAVG: 15700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15700 0 0 0 0 0 0 0 0 0 ENERGY: 15700 1560.0947 2284.2757 2785.3380 229.1871 -28.6368 -886.1362 0.0000 7088.5056 4009.8295 17042.4574 300.2065 13032.6280 17073.2987 300.5679 PRESSURE: 15800 0 0 0 0 0 0 0 0 0 GPRESSURE: 15800 0 0 0 0 0 0 0 0 0 PRESSAVG: 15800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15800 0 0 0 0 0 0 0 0 0 ENERGY: 15800 1517.6770 2271.0623 2817.3716 215.1516 -29.1228 -911.8322 0.0000 7096.3881 3987.1447 16963.8403 298.5081 12976.6956 17000.3590 298.7116 PRESSURE: 15900 0 0 0 0 0 0 0 0 0 GPRESSURE: 15900 0 0 0 0 0 0 0 0 0 PRESSAVG: 15900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15900 0 0 0 0 0 0 0 0 0 ENERGY: 15900 1548.2032 2312.9948 2829.5460 212.7230 -28.2937 -918.8659 0.0000 7096.7084 3954.0149 17007.0307 296.0278 13053.0157 17039.7848 296.7048 PRESSURE: 16000 0 0 0 0 0 0 0 0 0 GPRESSURE: 16000 0 0 0 0 0 0 0 0 0 PRESSAVG: 16000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16000 0 0 0 0 0 0 0 0 0 TIMING: 16000 CPU: 70.3925, 0.00173917/step Wall: 70.3925, 0.00173917/step, 0.0407738 hours remaining, 132.105469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 1470.5451 2322.7213 2837.7183 205.7934 -27.7648 -904.3129 0.0000 7095.1610 3975.2556 16975.1168 297.6180 12999.8612 17008.1806 296.4086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16100 0 0 0 0 0 0 0 0 0 GPRESSURE: 16100 0 0 0 0 0 0 0 0 0 PRESSAVG: 16100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16100 0 0 0 0 0 0 0 0 0 ENERGY: 16100 1507.7209 2316.4405 2835.0269 199.4460 -28.5908 -895.1309 0.0000 7092.1973 3973.1676 17000.2774 297.4617 13027.1098 17037.2567 298.1125 PRESSURE: 16200 0 0 0 0 0 0 0 0 0 GPRESSURE: 16200 0 0 0 0 0 0 0 0 0 PRESSAVG: 16200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16200 0 0 0 0 0 0 0 0 0 ENERGY: 16200 1560.2410 2249.4620 2829.6528 201.0250 -28.7896 -890.5967 0.0000 7092.4663 3997.9261 17011.3869 299.3153 13013.4608 17039.2479 299.1134 LDB: ============= START OF LOAD BALANCING ============== 71.768 LDB: ============== END OF LOAD BALANCING =============== 71.7682 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71.7685 PRESSURE: 16300 0 0 0 0 0 0 0 0 0 GPRESSURE: 16300 0 0 0 0 0 0 0 0 0 PRESSAVG: 16300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16300 0 0 0 0 0 0 0 0 0 ENERGY: 16300 1592.9591 2325.4746 2808.2278 189.5091 -27.6773 -904.6226 0.0000 7091.9459 3938.1840 17014.0007 294.8426 13075.8167 17043.1706 298.0434 LDB: ============= START OF LOAD BALANCING ============== 71.9432 LDB: Largest compute 1187 load 0.007090 is 4.6% of average load 0.154682 LDB: Average compute 0.000363 is 0.2% of average load 0.154682 LDB: TIME 71.9434 LOAD: AVG 0.154682 MAX 0.174353 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 132.105 MB LDB: TIME 71.9435 LOAD: AVG 0.154682 MAX 0.174353 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.133 MB LDB: TIME 71.9435 LOAD: AVG 0.154682 MAX 0.15714 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.133 MB LDB: ============== END OF LOAD BALANCING =============== 71.9438 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71.9441 PRESSURE: 16400 0 0 0 0 0 0 0 0 0 GPRESSURE: 16400 0 0 0 0 0 0 0 0 0 PRESSAVG: 16400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16400 0 0 0 0 0 0 0 0 0 ENERGY: 16400 1526.3281 2329.3467 2795.8946 210.5450 -28.2992 -909.7532 0.0000 7096.9741 3970.3981 16991.4343 297.2544 13021.0361 17028.8664 297.7442 PRESSURE: 16500 0 0 0 0 0 0 0 0 0 GPRESSURE: 16500 0 0 0 0 0 0 0 0 0 PRESSAVG: 16500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16500 0 0 0 0 0 0 0 0 0 ENERGY: 16500 1503.5323 2296.1137 2810.1552 209.7688 -26.9080 -931.5498 0.0000 7091.7124 3944.8104 16897.6350 295.3387 12952.8246 16929.1416 295.7522 PRESSURE: 16600 0 0 0 0 0 0 0 0 0 GPRESSURE: 16600 0 0 0 0 0 0 0 0 0 PRESSAVG: 16600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16600 0 0 0 0 0 0 0 0 0 ENERGY: 16600 1526.8859 2274.3523 2805.7692 203.4359 -27.2353 -890.1513 0.0000 7091.7560 3964.5723 16949.3850 296.8182 12984.8127 16981.3719 295.9314 PRESSURE: 16700 0 0 0 0 0 0 0 0 0 GPRESSURE: 16700 0 0 0 0 0 0 0 0 0 PRESSAVG: 16700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16700 0 0 0 0 0 0 0 0 0 ENERGY: 16700 1481.2074 2282.4423 2779.4035 197.3248 -27.0952 -904.0521 0.0000 7100.0427 3971.3663 16880.6397 297.3269 12909.2734 16913.5477 296.7679 PRESSURE: 16800 0 0 0 0 0 0 0 0 0 GPRESSURE: 16800 0 0 0 0 0 0 0 0 0 PRESSAVG: 16800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16800 0 0 0 0 0 0 0 0 0 ENERGY: 16800 1506.2459 2285.4343 2814.3232 213.4501 -27.2404 -918.9558 0.0000 7091.7738 3885.8528 16850.8841 290.9247 12965.0313 16881.6231 292.7362 PRESSURE: 16900 0 0 0 0 0 0 0 0 0 GPRESSURE: 16900 0 0 0 0 0 0 0 0 0 PRESSAVG: 16900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16900 0 0 0 0 0 0 0 0 0 ENERGY: 16900 1575.1464 2288.1136 2807.8458 213.1650 -26.8593 -922.4489 0.0000 7093.1087 3908.5278 16936.5991 292.6223 13028.0713 16968.8179 294.8387 PRESSURE: 17000 0 0 0 0 0 0 0 0 0 GPRESSURE: 17000 0 0 0 0 0 0 0 0 0 PRESSAVG: 17000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17000 0 0 0 0 0 0 0 0 0 TIMING: 17000 CPU: 72.1198, 0.00172724/step Wall: 72.1198, 0.00172724/step, 0.0400145 hours remaining, 132.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17000 1535.0155 2269.3571 2803.1658 213.3782 -26.7883 -877.0053 0.0000 7084.9524 3929.6186 16931.6939 294.2013 13002.0753 16963.5812 295.3621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 17100 0 0 0 0 0 0 0 0 0 GPRESSURE: 17100 0 0 0 0 0 0 0 0 0 PRESSAVG: 17100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17100 0 0 0 0 0 0 0 0 0 ENERGY: 17100 1537.8583 2299.0160 2806.1206 216.6595 -26.2288 -917.7379 0.0000 7088.5821 3919.1018 16923.3716 293.4139 13004.2698 16956.6849 295.5235 PRESSURE: 17200 0 0 0 0 0 0 0 0 0 GPRESSURE: 17200 0 0 0 0 0 0 0 0 0 PRESSAVG: 17200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17200 0 0 0 0 0 0 0 0 0 ENERGY: 17200 1503.5048 2266.4321 2827.8497 194.0288 -26.2390 -898.3117 0.0000 7085.9319 3964.3050 16917.5017 296.7982 12953.1967 16952.2415 294.5736 PRESSURE: 17300 0 0 0 0 0 0 0 0 0 GPRESSURE: 17300 0 0 0 0 0 0 0 0 0 PRESSAVG: 17300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17300 0 0 0 0 0 0 0 0 0 ENERGY: 17300 1512.8610 2303.8173 2800.8691 216.6409 -26.5020 -875.9587 0.0000 7085.5030 3917.1447 16934.3754 293.2674 13017.2307 16967.9477 295.0305 PRESSURE: 17400 0 0 0 0 0 0 0 0 0 GPRESSURE: 17400 0 0 0 0 0 0 0 0 0 PRESSAVG: 17400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17400 0 0 0 0 0 0 0 0 0 ENERGY: 17400 1509.6761 2283.4937 2806.3396 205.9545 -26.7868 -931.4615 0.0000 7092.4189 3938.9272 16878.5617 294.8982 12939.6345 16915.9818 295.3086 PRESSURE: 17500 0 0 0 0 0 0 0 0 0 GPRESSURE: 17500 0 0 0 0 0 0 0 0 0 PRESSAVG: 17500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17500 0 0 0 0 0 0 0 0 0 ENERGY: 17500 1547.5328 2326.6875 2799.1902 207.7028 -28.0300 -936.7466 0.0000 7093.1562 3870.1647 16879.6576 289.7501 13009.4929 16904.5899 295.0476 PRESSURE: 17600 0 0 0 0 0 0 0 0 0 GPRESSURE: 17600 0 0 0 0 0 0 0 0 0 PRESSAVG: 17600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17600 0 0 0 0 0 0 0 0 0 ENERGY: 17600 1484.9318 2274.9568 2818.3037 196.5785 -27.3468 -899.3739 0.0000 7095.7137 3980.8403 16924.6039 298.0361 12943.7637 16955.8487 293.8965 PRESSURE: 17700 0 0 0 0 0 0 0 0 0 GPRESSURE: 17700 0 0 0 0 0 0 0 0 0 PRESSAVG: 17700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17700 0 0 0 0 0 0 0 0 0 ENERGY: 17700 1471.7714 2301.8470 2825.5582 204.5850 -26.6263 -942.4994 0.0000 7096.6087 3992.0484 16923.2930 298.8753 12931.2446 16958.7305 295.1950 PRESSURE: 17800 0 0 0 0 0 0 0 0 0 GPRESSURE: 17800 0 0 0 0 0 0 0 0 0 PRESSAVG: 17800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17800 0 0 0 0 0 0 0 0 0 ENERGY: 17800 1615.3158 2274.3621 2816.4089 191.0437 -26.9886 -947.2337 0.0000 7090.9693 3960.1197 16973.9973 296.4848 13013.8776 17003.4409 296.1087 PRESSURE: 17900 0 0 0 0 0 0 0 0 0 GPRESSURE: 17900 0 0 0 0 0 0 0 0 0 PRESSAVG: 17900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17900 0 0 0 0 0 0 0 0 0 ENERGY: 17900 1528.0051 2323.7762 2790.3312 211.5632 -27.2149 -903.9314 0.0000 7091.2964 3942.5430 16956.3688 295.1689 13013.8258 16988.3473 297.0821 PRESSURE: 18000 0 0 0 0 0 0 0 0 0 GPRESSURE: 18000 0 0 0 0 0 0 0 0 0 PRESSAVG: 18000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18000 0 0 0 0 0 0 0 0 0 TIMING: 18000 CPU: 73.8491, 0.00172936/step Wall: 73.8491, 0.00172936/step, 0.039583 hours remaining, 132.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 1548.2907 2267.7238 2825.7198 208.0601 -27.0042 -912.8028 0.0000 7092.5804 3994.1922 16996.7599 299.0358 13002.5677 17022.5508 297.0518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 18100 0 0 0 0 0 0 0 0 0 GPRESSURE: 18100 0 0 0 0 0 0 0 0 0 PRESSAVG: 18100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18100 0 0 0 0 0 0 0 0 0 ENERGY: 18100 1556.4093 2273.3300 2843.8275 200.7557 -26.7166 -896.0264 0.0000 7094.7044 3956.3704 17002.6543 296.2041 13046.2839 17036.6754 298.7172 PRESSURE: 18200 0 0 0 0 0 0 0 0 0 GPRESSURE: 18200 0 0 0 0 0 0 0 0 0 PRESSAVG: 18200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18200 0 0 0 0 0 0 0 0 0 ENERGY: 18200 1563.2243 2344.1562 2794.3363 193.2241 -26.3380 -891.3065 0.0000 7093.6225 3912.3373 16983.2561 292.9075 13070.9188 17010.6781 299.4646 PRESSURE: 18300 0 0 0 0 0 0 0 0 0 GPRESSURE: 18300 0 0 0 0 0 0 0 0 0 PRESSAVG: 18300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18300 0 0 0 0 0 0 0 0 0 ENERGY: 18300 1548.7505 2356.9475 2841.3739 213.8813 -25.8684 -943.9916 0.0000 7093.3146 3926.8264 17011.2342 293.9923 13084.4078 17043.7352 299.0492 PRESSURE: 18400 0 0 0 0 0 0 0 0 0 GPRESSURE: 18400 0 0 0 0 0 0 0 0 0 PRESSAVG: 18400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18400 0 0 0 0 0 0 0 0 0 ENERGY: 18400 1570.0488 2286.1385 2792.0997 211.6144 -25.9800 -944.3753 0.0000 7092.4922 4009.7893 16991.8275 300.2035 12982.0382 17023.6381 299.9183 PRESSURE: 18500 0 0 0 0 0 0 0 0 0 GPRESSURE: 18500 0 0 0 0 0 0 0 0 0 PRESSAVG: 18500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18500 0 0 0 0 0 0 0 0 0 ENERGY: 18500 1538.5001 2327.8560 2830.2498 210.2865 -26.6734 -940.4200 0.0000 7094.8932 3975.4259 17010.1183 297.6308 13034.6923 17044.1450 298.2022 PRESSURE: 18600 0 0 0 0 0 0 0 0 0 GPRESSURE: 18600 0 0 0 0 0 0 0 0 0 PRESSAVG: 18600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18600 0 0 0 0 0 0 0 0 0 ENERGY: 18600 1580.0161 2264.4380 2792.1033 207.6572 -27.0307 -935.9593 0.0000 7089.9795 4122.6576 17093.8616 308.6537 12971.2040 17128.6773 300.0135 PRESSURE: 18700 0 0 0 0 0 0 0 0 0 GPRESSURE: 18700 0 0 0 0 0 0 0 0 0 PRESSAVG: 18700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18700 0 0 0 0 0 0 0 0 0 ENERGY: 18700 1536.7803 2339.4023 2804.9033 220.0450 -26.7618 -947.2802 0.0000 7096.4870 4052.1873 17075.7632 303.3777 13023.5758 17109.7790 301.0558 PRESSURE: 18800 0 0 0 0 0 0 0 0 0 GPRESSURE: 18800 0 0 0 0 0 0 0 0 0 PRESSAVG: 18800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18800 0 0 0 0 0 0 0 0 0 ENERGY: 18800 1499.8557 2326.1316 2827.0900 209.2814 -26.3351 -886.0033 0.0000 7095.0887 4018.5411 17063.6501 300.8587 13045.1090 17101.4707 301.1687 PRESSURE: 18900 0 0 0 0 0 0 0 0 0 GPRESSURE: 18900 0 0 0 0 0 0 0 0 0 PRESSAVG: 18900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18900 0 0 0 0 0 0 0 0 0 ENERGY: 18900 1548.0243 2367.1700 2825.0795 222.2381 -26.6123 -911.1819 0.0000 7097.0641 3996.8059 17118.5878 299.2315 13121.7818 17147.2552 302.1650 PRESSURE: 19000 0 0 0 0 0 0 0 0 0 GPRESSURE: 19000 0 0 0 0 0 0 0 0 0 PRESSAVG: 19000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19000 0 0 0 0 0 0 0 0 0 TIMING: 19000 CPU: 75.5522, 0.00170306/step Wall: 75.5522, 0.00170306/step, 0.0385081 hours remaining, 132.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19000 1539.6489 2354.8338 2798.0862 213.4218 -27.0660 -921.9532 0.0000 7095.5654 4062.5301 17115.0670 304.1521 13052.5369 17147.8371 303.0079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 19100 0 0 0 0 0 0 0 0 0 GPRESSURE: 19100 0 0 0 0 0 0 0 0 0 PRESSAVG: 19100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19100 0 0 0 0 0 0 0 0 0 ENERGY: 19100 1507.9912 2373.4465 2802.2159 215.0344 -26.6865 -908.0744 0.0000 7095.7751 3992.0436 17051.7457 298.8749 13059.7021 17082.9239 302.4380 PRESSURE: 19200 0 0 0 0 0 0 0 0 0 GPRESSURE: 19200 0 0 0 0 0 0 0 0 0 PRESSAVG: 19200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19200 0 0 0 0 0 0 0 0 0 ENERGY: 19200 1548.5844 2317.9775 2801.3163 210.6091 -25.6898 -897.5768 0.0000 7098.2032 4057.9905 17111.4145 303.8122 13053.4239 17140.8266 302.0063 PRESSURE: 19300 0 0 0 0 0 0 0 0 0 GPRESSURE: 19300 0 0 0 0 0 0 0 0 0 PRESSAVG: 19300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19300 0 0 0 0 0 0 0 0 0 ENERGY: 19300 1532.5983 2293.0434 2814.4166 211.2717 -25.8568 -918.7728 0.0000 7091.3016 4029.8661 17027.8680 301.7066 12998.0019 17061.9002 301.0209 PRESSURE: 19400 0 0 0 0 0 0 0 0 0 GPRESSURE: 19400 0 0 0 0 0 0 0 0 0 PRESSAVG: 19400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19400 0 0 0 0 0 0 0 0 0 ENERGY: 19400 1511.6138 2364.0576 2802.0728 225.4392 -25.7538 -929.8433 0.0000 7090.8464 4012.7553 17051.1881 300.4256 13038.4328 17087.2745 299.3331 PRESSURE: 19500 0 0 0 0 0 0 0 0 0 GPRESSURE: 19500 0 0 0 0 0 0 0 0 0 PRESSAVG: 19500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19500 0 0 0 0 0 0 0 0 0 ENERGY: 19500 1535.0852 2315.9926 2799.3344 223.8093 -25.5317 -878.7784 0.0000 7091.9019 3984.7192 17046.5324 298.3265 13061.8132 17078.0578 299.0536 PRESSURE: 19600 0 0 0 0 0 0 0 0 0 GPRESSURE: 19600 0 0 0 0 0 0 0 0 0 PRESSAVG: 19600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19600 0 0 0 0 0 0 0 0 0 ENERGY: 19600 1532.8591 2290.6066 2825.3018 217.6291 -25.0246 -890.5362 0.0000 7089.6451 3995.3822 17035.8631 299.1249 13040.4809 17066.9845 298.3102 PRESSURE: 19700 0 0 0 0 0 0 0 0 0 GPRESSURE: 19700 0 0 0 0 0 0 0 0 0 PRESSAVG: 19700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19700 0 0 0 0 0 0 0 0 0 ENERGY: 19700 1579.3921 2331.5243 2835.8656 204.7966 -25.5075 -908.6492 0.0000 7093.5016 3970.2879 17081.2114 297.2461 13110.9235 17113.9069 299.2325 PRESSURE: 19800 0 0 0 0 0 0 0 0 0 GPRESSURE: 19800 0 0 0 0 0 0 0 0 0 PRESSAVG: 19800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19800 0 0 0 0 0 0 0 0 0 ENERGY: 19800 1531.6540 2302.5780 2807.0046 200.0189 -25.1068 -885.4686 0.0000 7094.1411 3987.3395 17012.1607 298.5227 13024.8212 17044.1133 300.3763 PRESSURE: 19900 0 0 0 0 0 0 0 0 0 GPRESSURE: 19900 0 0 0 0 0 0 0 0 0 PRESSAVG: 19900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19900 0 0 0 0 0 0 0 0 0 ENERGY: 19900 1580.2426 2306.5788 2781.1973 218.9060 -24.9760 -930.9520 0.0000 7093.8116 3993.1619 17017.9703 298.9586 13024.8084 17048.4833 300.1699 PRESSURE: 20000 0 0 0 0 0 0 0 0 0 GPRESSURE: 20000 0 0 0 0 0 0 0 0 0 PRESSAVG: 20000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20000 0 0 0 0 0 0 0 0 0 TIMING: 20000 CPU: 77.3218, 0.00176959/step Wall: 77.3218, 0.00176959/step, 0.0395208 hours remaining, 132.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 1566.0000 2329.3941 2810.2994 208.0402 -24.3810 -906.5933 0.0000 7086.5970 4015.3230 17084.6793 300.6178 13069.3563 17123.3938 300.4518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd 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 PRESSURE: 20100 0 0 0 0 0 0 0 0 0 GPRESSURE: 20100 0 0 0 0 0 0 0 0 0 PRESSAVG: 20100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20100 0 0 0 0 0 0 0 0 0 ENERGY: 20100 1610.3383 2342.8685 2790.9359 218.1755 -25.0350 -891.5475 0.0000 7087.5958 4011.4034 17144.7350 300.3243 13133.3316 17177.9084 302.5925 PRESSURE: 20200 0 0 0 0 0 0 0 0 0 GPRESSURE: 20200 0 0 0 0 0 0 0 0 0 PRESSAVG: 20200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20200 0 0 0 0 0 0 0 0 0 ENERGY: 20200 1605.7793 2311.0729 2813.9159 213.1004 -24.7320 -934.0785 0.0000 7090.0180 4013.4089 17088.4849 300.4745 13075.0760 17123.6912 302.5198 LDB: ============= START OF LOAD BALANCING ============== 78.6838 LDB: ============== END OF LOAD BALANCING =============== 78.6839 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78.6842 PRESSURE: 20300 0 0 0 0 0 0 0 0 0 GPRESSURE: 20300 0 0 0 0 0 0 0 0 0 PRESSAVG: 20300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20300 0 0 0 0 0 0 0 0 0 ENERGY: 20300 1543.8177 2282.2430 2817.9949 200.5827 -24.5090 -910.8602 0.0000 7086.2938 4019.2302 17014.7931 300.9103 12995.5629 17050.5946 300.1136 LDB: ============= START OF LOAD BALANCING ============== 78.8518 LDB: Largest compute 1187 load 0.007175 is 4.8% of average load 0.149128 LDB: Average compute 0.000353 is 0.2% of average load 0.149128 LDB: TIME 78.8521 LOAD: AVG 0.149128 MAX 0.166752 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 132.133 MB LDB: TIME 78.8522 LOAD: AVG 0.149128 MAX 0.166752 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.133 MB LDB: TIME 78.8523 LOAD: AVG 0.149128 MAX 0.150323 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.133 MB LDB: ============== END OF LOAD BALANCING =============== 78.8527 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78.8531 PRESSURE: 20400 0 0 0 0 0 0 0 0 0 GPRESSURE: 20400 0 0 0 0 0 0 0 0 0 PRESSAVG: 20400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20400 0 0 0 0 0 0 0 0 0 ENERGY: 20400 1537.0202 2309.9508 2833.6550 218.7023 -24.6197 -878.6800 0.0000 7082.6512 4014.1210 17092.8009 300.5278 13078.6798 17125.3550 301.8098 PRESSURE: 20500 0 0 0 0 0 0 0 0 0 GPRESSURE: 20500 0 0 0 0 0 0 0 0 0 PRESSAVG: 20500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20500 0 0 0 0 0 0 0 0 0 ENERGY: 20500 1555.4903 2316.9006 2841.4163 219.6609 -24.6163 -936.1293 0.0000 7081.9441 4080.3259 17134.9925 305.4844 13054.6666 17169.4056 300.1981 PRESSURE: 20600 0 0 0 0 0 0 0 0 0 GPRESSURE: 20600 0 0 0 0 0 0 0 0 0 PRESSAVG: 20600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20600 0 0 0 0 0 0 0 0 0 ENERGY: 20600 1577.0888 2283.5869 2831.2196 212.3023 -24.8749 -929.4185 0.0000 7087.0147 4126.8419 17163.7608 308.9669 13036.9189 17203.9898 304.7711 PRESSURE: 20700 0 0 0 0 0 0 0 0 0 GPRESSURE: 20700 0 0 0 0 0 0 0 0 0 PRESSAVG: 20700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20700 0 0 0 0 0 0 0 0 0 ENERGY: 20700 1631.1180 2275.9630 2851.4613 212.5787 -25.2420 -925.8792 0.0000 7090.6790 4045.6165 17156.2954 302.8858 13110.6789 17184.3397 304.4123 PRESSURE: 20800 0 0 0 0 0 0 0 0 0 GPRESSURE: 20800 0 0 0 0 0 0 0 0 0 PRESSAVG: 20800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20800 0 0 0 0 0 0 0 0 0 ENERGY: 20800 1577.4307 2305.1028 2832.3912 209.3086 -24.8864 -904.6584 0.0000 7089.0452 4046.2365 17129.9702 302.9322 13083.7336 17164.8145 304.1585 PRESSURE: 20900 0 0 0 0 0 0 0 0 0 GPRESSURE: 20900 0 0 0 0 0 0 0 0 0 PRESSAVG: 20900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20900 0 0 0 0 0 0 0 0 0 ENERGY: 20900 1544.7819 2348.1700 2838.2151 217.9576 -25.1938 -900.2949 0.0000 7086.1207 4038.9169 17148.6735 302.3842 13109.7566 17185.2545 304.1869 PRESSURE: 21000 0 0 0 0 0 0 0 0 0 GPRESSURE: 21000 0 0 0 0 0 0 0 0 0 PRESSAVG: 21000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21000 0 0 0 0 0 0 0 0 0 TIMING: 21000 CPU: 79.0858, 0.00176407/step Wall: 79.0858, 0.00176407/step, 0.0389076 hours remaining, 132.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21000 1603.6564 2373.3938 2816.0852 244.1831 -25.5105 -931.4158 0.0000 7085.7746 4006.7779 17172.9446 299.9780 13166.1667 17203.1170 304.5194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21100 0 0 0 0 0 0 0 0 0 GPRESSURE: 21100 0 0 0 0 0 0 0 0 0 PRESSAVG: 21100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21100 0 0 0 0 0 0 0 0 0 ENERGY: 21100 1516.4202 2304.1927 2828.2145 223.4091 -24.5772 -875.4067 0.0000 7079.6481 4135.8739 17187.7746 309.6432 13051.9007 17221.4293 305.5096 PRESSURE: 21200 0 0 0 0 0 0 0 0 0 GPRESSURE: 21200 0 0 0 0 0 0 0 0 0 PRESSAVG: 21200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21200 0 0 0 0 0 0 0 0 0 ENERGY: 21200 1558.8221 2380.9889 2798.7101 217.1459 -25.2498 -880.6955 0.0000 7084.3340 3965.5933 17099.6489 296.8946 13134.0557 17133.3750 303.8784 PRESSURE: 21300 0 0 0 0 0 0 0 0 0 GPRESSURE: 21300 0 0 0 0 0 0 0 0 0 PRESSAVG: 21300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21300 0 0 0 0 0 0 0 0 0 ENERGY: 21300 1532.1926 2298.9730 2816.9292 234.8296 -24.9293 -919.9273 0.0000 7093.0077 4104.2021 17135.2776 307.2720 13031.0755 17168.3707 302.9521 PRESSURE: 21400 0 0 0 0 0 0 0 0 0 GPRESSURE: 21400 0 0 0 0 0 0 0 0 0 PRESSAVG: 21400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21400 0 0 0 0 0 0 0 0 0 ENERGY: 21400 1552.6827 2332.7664 2830.8978 220.7878 -25.9151 -889.7674 0.0000 7092.3062 4002.5543 17116.3128 299.6618 13113.7585 17146.8857 301.3130 PRESSURE: 21500 0 0 0 0 0 0 0 0 0 GPRESSURE: 21500 0 0 0 0 0 0 0 0 0 PRESSAVG: 21500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21500 0 0 0 0 0 0 0 0 0 ENERGY: 21500 1565.5039 2321.2344 2831.9990 224.8720 -25.9538 -930.5592 0.0000 7088.8071 4009.6501 17085.5536 300.1931 13075.9035 17117.2719 302.1742 PRESSURE: 21600 0 0 0 0 0 0 0 0 0 GPRESSURE: 21600 0 0 0 0 0 0 0 0 0 PRESSAVG: 21600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21600 0 0 0 0 0 0 0 0 0 ENERGY: 21600 1520.4447 2306.9642 2839.6094 200.7025 -25.7975 -891.8948 0.0000 7080.9410 4038.5522 17069.5217 302.3569 13030.9695 17096.5265 301.4461 PRESSURE: 21700 0 0 0 0 0 0 0 0 0 GPRESSURE: 21700 0 0 0 0 0 0 0 0 0 PRESSAVG: 21700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21700 0 0 0 0 0 0 0 0 0 ENERGY: 21700 1526.2737 2358.6193 2836.6562 206.2385 -26.2424 -918.7806 0.0000 7085.5380 3966.9349 17035.2376 296.9951 13068.3027 17067.3016 300.2077 PRESSURE: 21800 0 0 0 0 0 0 0 0 0 GPRESSURE: 21800 0 0 0 0 0 0 0 0 0 PRESSAVG: 21800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21800 0 0 0 0 0 0 0 0 0 ENERGY: 21800 1589.2723 2268.0513 2831.6061 209.1784 -25.5275 -918.7616 0.0000 7082.7668 3951.6987 16988.2845 295.8544 13036.5858 17022.1093 297.6334 PRESSURE: 21900 0 0 0 0 0 0 0 0 0 GPRESSURE: 21900 0 0 0 0 0 0 0 0 0 PRESSAVG: 21900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21900 0 0 0 0 0 0 0 0 0 ENERGY: 21900 1580.1366 2327.6709 2811.9914 206.5029 -25.5858 -899.9509 0.0000 7078.1772 4013.5430 17092.4853 300.4845 13078.9423 17120.6426 300.1683 PRESSURE: 22000 0 0 0 0 0 0 0 0 0 GPRESSURE: 22000 0 0 0 0 0 0 0 0 0 PRESSAVG: 22000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22000 0 0 0 0 0 0 0 0 0 TIMING: 22000 CPU: 80.8578, 0.00177195/step Wall: 80.8578, 0.00177195/step, 0.0385891 hours remaining, 132.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 1563.0145 2261.1009 2850.6208 209.5786 -25.7500 -930.3738 0.0000 7083.0901 4126.6690 17137.9501 308.9540 13011.2811 17170.7456 302.3366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22100 0 0 0 0 0 0 0 0 0 GPRESSURE: 22100 0 0 0 0 0 0 0 0 0 PRESSAVG: 22100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22100 0 0 0 0 0 0 0 0 0 ENERGY: 22100 1544.9335 2327.2645 2840.2928 224.0097 -25.5813 -876.4554 0.0000 7084.5883 3985.1083 17104.1603 298.3557 13119.0520 17131.0926 302.9090 PRESSURE: 22200 0 0 0 0 0 0 0 0 0 GPRESSURE: 22200 0 0 0 0 0 0 0 0 0 PRESSAVG: 22200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22200 0 0 0 0 0 0 0 0 0 ENERGY: 22200 1586.8322 2270.1545 2811.5738 234.5329 -25.7889 -903.6154 0.0000 7084.3915 4050.9852 17109.0658 303.2877 13058.0806 17140.8395 302.4740 PRESSURE: 22300 0 0 0 0 0 0 0 0 0 GPRESSURE: 22300 0 0 0 0 0 0 0 0 0 PRESSAVG: 22300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22300 0 0 0 0 0 0 0 0 0 ENERGY: 22300 1577.3898 2318.8216 2839.3870 230.1398 -26.4990 -904.6202 0.0000 7086.6629 3974.7828 17096.0647 297.5826 13121.2819 17127.2882 302.1719 PRESSURE: 22400 0 0 0 0 0 0 0 0 0 GPRESSURE: 22400 0 0 0 0 0 0 0 0 0 PRESSAVG: 22400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22400 0 0 0 0 0 0 0 0 0 ENERGY: 22400 1530.5715 2273.0498 2872.2694 208.8911 -26.6315 -934.5800 0.0000 7084.1372 4013.1073 17020.8149 300.4519 13007.7075 17055.5529 299.7050 PRESSURE: 22500 0 0 0 0 0 0 0 0 0 GPRESSURE: 22500 0 0 0 0 0 0 0 0 0 PRESSAVG: 22500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22500 0 0 0 0 0 0 0 0 0 ENERGY: 22500 1546.0539 2312.1141 2838.2890 213.2074 -26.3893 -894.4299 0.0000 7081.1695 3985.5308 17055.5454 298.3873 13070.0146 17087.2528 299.2381 PRESSURE: 22600 0 0 0 0 0 0 0 0 0 GPRESSURE: 22600 0 0 0 0 0 0 0 0 0 PRESSAVG: 22600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22600 0 0 0 0 0 0 0 0 0 ENERGY: 22600 1628.5557 2220.1278 2854.5116 210.1025 -27.4106 -878.4462 0.0000 7083.8379 3979.1175 17070.3965 297.9072 13091.2789 17104.6994 300.9330 PRESSURE: 22700 0 0 0 0 0 0 0 0 0 GPRESSURE: 22700 0 0 0 0 0 0 0 0 0 PRESSAVG: 22700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22700 0 0 0 0 0 0 0 0 0 ENERGY: 22700 1632.0779 2227.0863 2816.1073 206.5352 -26.4799 -935.7734 0.0000 7091.5177 4012.6760 17023.7470 300.4196 13011.0710 17054.0446 299.0695 PRESSURE: 22800 0 0 0 0 0 0 0 0 0 GPRESSURE: 22800 0 0 0 0 0 0 0 0 0 PRESSAVG: 22800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22800 0 0 0 0 0 0 0 0 0 ENERGY: 22800 1546.6949 2336.3535 2785.7905 194.1080 -25.3346 -884.5230 0.0000 7083.1791 3924.8047 16961.0730 293.8409 13036.2683 16990.5116 297.3953 PRESSURE: 22900 0 0 0 0 0 0 0 0 0 GPRESSURE: 22900 0 0 0 0 0 0 0 0 0 PRESSAVG: 22900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22900 0 0 0 0 0 0 0 0 0 ENERGY: 22900 1558.9077 2298.4549 2823.4770 199.5375 -25.6212 -921.9728 0.0000 7088.1190 3943.0935 16963.9957 295.2101 13020.9021 16998.2151 296.9992 PRESSURE: 23000 0 0 0 0 0 0 0 0 0 GPRESSURE: 23000 0 0 0 0 0 0 0 0 0 PRESSAVG: 23000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23000 0 0 0 0 0 0 0 0 0 TIMING: 23000 CPU: 82.5863, 0.00172847/step Wall: 82.5863, 0.00172847/step, 0.0371621 hours remaining, 132.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23000 1561.4371 2283.1374 2783.3561 224.2380 -26.1237 -966.1035 0.0000 7092.7411 4060.2172 17012.8998 303.9789 12952.6826 17045.6791 299.3040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23100 0 0 0 0 0 0 0 0 0 GPRESSURE: 23100 0 0 0 0 0 0 0 0 0 PRESSAVG: 23100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23100 0 0 0 0 0 0 0 0 0 ENERGY: 23100 1568.0584 2266.1299 2758.7750 210.4382 -26.5421 -939.6019 0.0000 7088.4402 4051.4420 16977.1398 303.3219 12925.6978 17012.5691 299.1240 PRESSURE: 23200 0 0 0 0 0 0 0 0 0 GPRESSURE: 23200 0 0 0 0 0 0 0 0 0 PRESSAVG: 23200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23200 0 0 0 0 0 0 0 0 0 ENERGY: 23200 1508.0634 2275.5463 2790.4224 218.1372 -25.8302 -912.5442 0.0000 7083.6718 3975.2011 16912.6679 297.6140 12937.4668 16949.6428 294.8637 PRESSURE: 23300 0 0 0 0 0 0 0 0 0 GPRESSURE: 23300 0 0 0 0 0 0 0 0 0 PRESSAVG: 23300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23300 0 0 0 0 0 0 0 0 0 ENERGY: 23300 1545.6954 2286.1297 2805.6242 206.5098 -25.7218 -903.9473 0.0000 7086.2102 3963.8192 16964.3192 296.7618 13000.5000 16994.9965 297.0265 PRESSURE: 23400 0 0 0 0 0 0 0 0 0 GPRESSURE: 23400 0 0 0 0 0 0 0 0 0 PRESSAVG: 23400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23400 0 0 0 0 0 0 0 0 0 ENERGY: 23400 1522.1275 2346.5485 2795.7323 211.1210 -24.1760 -893.6041 0.0000 7085.7100 3959.2674 17002.7266 296.4210 13043.4592 17030.7425 297.2177 PRESSURE: 23500 0 0 0 0 0 0 0 0 0 GPRESSURE: 23500 0 0 0 0 0 0 0 0 0 PRESSAVG: 23500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23500 0 0 0 0 0 0 0 0 0 ENERGY: 23500 1550.6158 2274.9238 2840.3951 234.2342 -25.1046 -874.8173 0.0000 7091.7316 4027.9643 17119.9429 301.5642 13091.9786 17150.9104 300.5490 PRESSURE: 23600 0 0 0 0 0 0 0 0 0 GPRESSURE: 23600 0 0 0 0 0 0 0 0 0 PRESSAVG: 23600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23600 0 0 0 0 0 0 0 0 0 ENERGY: 23600 1551.3272 2361.9857 2821.2693 213.3780 -24.8944 -891.6748 0.0000 7087.3318 3991.8852 17110.6080 298.8630 13118.7228 17144.3020 301.5611 PRESSURE: 23700 0 0 0 0 0 0 0 0 0 GPRESSURE: 23700 0 0 0 0 0 0 0 0 0 PRESSAVG: 23700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23700 0 0 0 0 0 0 0 0 0 ENERGY: 23700 1589.4119 2321.8123 2817.8310 218.4755 -24.8067 -931.7112 0.0000 7092.2463 3961.3632 17044.6222 296.5779 13083.2591 17074.1490 301.8692 PRESSURE: 23800 0 0 0 0 0 0 0 0 0 GPRESSURE: 23800 0 0 0 0 0 0 0 0 0 PRESSAVG: 23800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23800 0 0 0 0 0 0 0 0 0 ENERGY: 23800 1565.1519 2333.1775 2810.7222 209.7826 -25.6967 -940.7391 0.0000 7093.7697 3987.1521 17033.3202 298.5087 13046.1681 17065.5503 299.1557 PRESSURE: 23900 0 0 0 0 0 0 0 0 0 GPRESSURE: 23900 0 0 0 0 0 0 0 0 0 PRESSAVG: 23900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23900 0 0 0 0 0 0 0 0 0 ENERGY: 23900 1516.3871 2305.4224 2826.4827 211.5931 -26.6209 -912.4969 0.0000 7089.4392 4041.9152 17052.1219 302.6087 13010.2067 17089.9551 299.7795 PRESSURE: 24000 0 0 0 0 0 0 0 0 0 GPRESSURE: 24000 0 0 0 0 0 0 0 0 0 PRESSAVG: 24000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24000 0 0 0 0 0 0 0 0 0 TIMING: 24000 CPU: 84.3475, 0.00176123/step Wall: 84.3475, 0.00176123/step, 0.0373773 hours remaining, 132.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 1509.9019 2269.6464 2822.5272 215.9230 -26.7817 -887.1764 0.0000 7090.2576 4016.1430 17010.4412 300.6792 12994.2981 17044.8485 298.1999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24100 0 0 0 0 0 0 0 0 0 GPRESSURE: 24100 0 0 0 0 0 0 0 0 0 PRESSAVG: 24100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24100 0 0 0 0 0 0 0 0 0 ENERGY: 24100 1543.0369 2345.5033 2831.1904 203.4556 -27.3793 -946.8647 0.0000 7094.0969 4005.1908 17048.2300 299.8592 13043.0391 17079.9508 299.6675 PRESSURE: 24200 0 0 0 0 0 0 0 0 0 GPRESSURE: 24200 0 0 0 0 0 0 0 0 0 PRESSAVG: 24200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24200 0 0 0 0 0 0 0 0 0 ENERGY: 24200 1549.3375 2331.8710 2851.4272 213.1493 -26.0978 -923.0711 0.0000 7081.1633 3921.5979 16999.3772 293.6008 13077.7794 17031.2974 299.4155 LDB: ============= START OF LOAD BALANCING ============== 85.7146 LDB: ============== END OF LOAD BALANCING =============== 85.7146 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85.7149 PRESSURE: 24300 0 0 0 0 0 0 0 0 0 GPRESSURE: 24300 0 0 0 0 0 0 0 0 0 PRESSAVG: 24300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24300 0 0 0 0 0 0 0 0 0 ENERGY: 24300 1524.7216 2317.0036 2843.6276 195.4172 -24.4615 -948.9628 0.0000 7084.1174 4015.5470 17007.0101 300.6346 12991.4631 17040.0504 297.8316 LDB: ============= START OF LOAD BALANCING ============== 85.8974 LDB: Largest compute 1187 load 0.007169 is 4.8% of average load 0.150669 LDB: Average compute 0.000359 is 0.2% of average load 0.150669 LDB: TIME 85.8976 LOAD: AVG 0.150669 MAX 0.182574 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 132.137 MB LDB: TIME 85.8977 LOAD: AVG 0.150669 MAX 0.182574 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.156 MB LDB: TIME 85.8985 LOAD: AVG 0.150669 MAX 0.153177 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.156 MB LDB: ============== END OF LOAD BALANCING =============== 85.8989 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85.8993 PRESSURE: 24400 0 0 0 0 0 0 0 0 0 GPRESSURE: 24400 0 0 0 0 0 0 0 0 0 PRESSAVG: 24400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24400 0 0 0 0 0 0 0 0 0 ENERGY: 24400 1582.5766 2307.3168 2816.9590 197.6182 -25.5492 -921.8002 0.0000 7090.8988 3962.5475 17010.5673 296.6666 13048.0198 17040.5786 299.8698 PRESSURE: 24500 0 0 0 0 0 0 0 0 0 GPRESSURE: 24500 0 0 0 0 0 0 0 0 0 PRESSAVG: 24500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24500 0 0 0 0 0 0 0 0 0 ENERGY: 24500 1541.0404 2274.0238 2793.0066 213.3283 -25.7970 -908.8721 0.0000 7091.4160 3984.9641 16963.1100 298.3449 12978.1459 16998.5286 297.4413 PRESSURE: 24600 0 0 0 0 0 0 0 0 0 GPRESSURE: 24600 0 0 0 0 0 0 0 0 0 PRESSAVG: 24600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24600 0 0 0 0 0 0 0 0 0 ENERGY: 24600 1573.3859 2257.5475 2787.3898 203.8281 -25.1242 -921.5437 0.0000 7089.9416 3968.9145 16934.3394 297.1433 12965.4249 16967.4719 297.1669 PRESSURE: 24700 0 0 0 0 0 0 0 0 0 GPRESSURE: 24700 0 0 0 0 0 0 0 0 0 PRESSAVG: 24700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24700 0 0 0 0 0 0 0 0 0 ENERGY: 24700 1547.9742 2338.1259 2782.0805 199.3344 -26.3288 -926.6630 0.0000 7086.1073 4017.8436 17018.4741 300.8065 13000.6305 17052.9744 298.6162 PRESSURE: 24800 0 0 0 0 0 0 0 0 0 GPRESSURE: 24800 0 0 0 0 0 0 0 0 0 PRESSAVG: 24800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24800 0 0 0 0 0 0 0 0 0 ENERGY: 24800 1536.9578 2304.2049 2795.3720 218.7347 -26.9341 -937.2624 0.0000 7086.9051 4031.5737 17009.5517 301.8344 12977.9779 17045.3017 298.9537 PRESSURE: 24900 0 0 0 0 0 0 0 0 0 GPRESSURE: 24900 0 0 0 0 0 0 0 0 0 PRESSAVG: 24900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24900 0 0 0 0 0 0 0 0 0 ENERGY: 24900 1606.9076 2324.2366 2807.3558 213.4791 -26.7877 -931.8177 0.0000 7090.3961 3961.5502 17045.3201 296.5919 13083.7699 17076.0653 300.2029 PRESSURE: 25000 0 0 0 0 0 0 0 0 0 GPRESSURE: 25000 0 0 0 0 0 0 0 0 0 PRESSAVG: 25000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25000 0 0 0 0 0 0 0 0 0 TIMING: 25000 CPU: 86.0946, 0.00174707/step Wall: 86.0946, 0.00174707/step, 0.0365915 hours remaining, 132.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25000 1521.0805 2327.2192 2799.3874 203.7403 -26.8373 -895.7432 0.0000 7093.7777 3968.0418 16990.6665 297.0780 13022.6246 17025.4825 300.1826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25100 0 0 0 0 0 0 0 0 0 GPRESSURE: 25100 0 0 0 0 0 0 0 0 0 PRESSAVG: 25100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25100 0 0 0 0 0 0 0 0 0 ENERGY: 25100 1526.9907 2274.1596 2855.1135 213.1820 -26.0823 -899.2482 0.0000 7087.8513 3989.4780 17021.4447 298.6828 13031.9667 17054.7821 298.7606 PRESSURE: 25200 0 0 0 0 0 0 0 0 0 GPRESSURE: 25200 0 0 0 0 0 0 0 0 0 PRESSAVG: 25200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25200 0 0 0 0 0 0 0 0 0 ENERGY: 25200 1585.4885 2321.5786 2803.6233 222.8325 -26.5945 -915.6166 0.0000 7087.5089 4041.4757 17120.2964 302.5758 13078.8206 17151.9046 300.7927 PRESSURE: 25300 0 0 0 0 0 0 0 0 0 GPRESSURE: 25300 0 0 0 0 0 0 0 0 0 PRESSAVG: 25300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25300 0 0 0 0 0 0 0 0 0 ENERGY: 25300 1532.6742 2329.5455 2777.4387 215.8098 -26.2257 -881.5066 0.0000 7081.8105 4009.1836 17038.7299 300.1581 13029.5463 17065.3212 300.4703 PRESSURE: 25400 0 0 0 0 0 0 0 0 0 GPRESSURE: 25400 0 0 0 0 0 0 0 0 0 PRESSAVG: 25400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25400 0 0 0 0 0 0 0 0 0 ENERGY: 25400 1558.7621 2295.8486 2769.6437 215.4331 -26.1834 -905.1718 0.0000 7085.0610 3973.6570 16967.0503 297.4984 12993.3933 17002.8510 299.4443 PRESSURE: 25500 0 0 0 0 0 0 0 0 0 GPRESSURE: 25500 0 0 0 0 0 0 0 0 0 PRESSAVG: 25500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25500 0 0 0 0 0 0 0 0 0 ENERGY: 25500 1541.4994 2322.3820 2780.1990 209.7883 -26.4741 -912.3158 0.0000 7080.3089 3995.6100 16990.9979 299.1419 12995.3878 17024.7859 298.8438 PRESSURE: 25600 0 0 0 0 0 0 0 0 0 GPRESSURE: 25600 0 0 0 0 0 0 0 0 0 PRESSAVG: 25600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25600 0 0 0 0 0 0 0 0 0 ENERGY: 25600 1541.0031 2332.3459 2779.5401 219.2293 -27.4135 -908.0415 0.0000 7091.2589 3984.7209 17012.6431 298.3267 13027.9222 17040.9259 299.3629 PRESSURE: 25700 0 0 0 0 0 0 0 0 0 GPRESSURE: 25700 0 0 0 0 0 0 0 0 0 PRESSAVG: 25700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25700 0 0 0 0 0 0 0 0 0 ENERGY: 25700 1549.9640 2351.0306 2776.8756 219.8057 -26.7947 -924.4973 0.0000 7089.6880 4022.1503 17058.2222 301.1289 13036.0720 17087.6150 300.3588 PRESSURE: 25800 0 0 0 0 0 0 0 0 0 GPRESSURE: 25800 0 0 0 0 0 0 0 0 0 PRESSAVG: 25800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25800 0 0 0 0 0 0 0 0 0 ENERGY: 25800 1542.3816 2278.7768 2792.8916 212.0590 -25.7571 -902.4354 0.0000 7078.2662 4021.8939 16998.0765 301.1097 12976.1826 17030.8950 299.2238 PRESSURE: 25900 0 0 0 0 0 0 0 0 0 GPRESSURE: 25900 0 0 0 0 0 0 0 0 0 PRESSAVG: 25900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25900 0 0 0 0 0 0 0 0 0 ENERGY: 25900 1549.3672 2295.0926 2777.1956 205.9566 -26.5252 -930.8543 0.0000 7085.5895 4031.3381 16987.1601 301.8168 12955.8220 17021.8187 298.9866 PRESSURE: 26000 0 0 0 0 0 0 0 0 0 GPRESSURE: 26000 0 0 0 0 0 0 0 0 0 PRESSAVG: 26000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26000 0 0 0 0 0 0 0 0 0 TIMING: 26000 CPU: 87.8818, 0.00178725/step Wall: 87.8818, 0.00178725/step, 0.0369364 hours remaining, 132.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 1570.7101 2334.6300 2790.8801 205.8058 -26.9980 -873.5405 0.0000 7080.3515 3927.0844 17008.9233 294.0116 13081.8390 17037.2174 298.3811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26100 0 0 0 0 0 0 0 0 0 GPRESSURE: 26100 0 0 0 0 0 0 0 0 0 PRESSAVG: 26100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26100 0 0 0 0 0 0 0 0 0 ENERGY: 26100 1507.1676 2293.1821 2773.2650 224.0291 -26.5769 -881.1905 0.0000 7086.1130 4022.3027 16998.2922 301.1403 12975.9895 17029.2493 299.7600 PRESSURE: 26200 0 0 0 0 0 0 0 0 0 GPRESSURE: 26200 0 0 0 0 0 0 0 0 0 PRESSAVG: 26200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26200 0 0 0 0 0 0 0 0 0 ENERGY: 26200 1549.8122 2261.2138 2804.4185 197.1270 -26.7781 -938.2553 0.0000 7083.1752 4015.9935 16946.7067 300.6680 12930.7133 16979.3725 297.4513 PRESSURE: 26300 0 0 0 0 0 0 0 0 0 GPRESSURE: 26300 0 0 0 0 0 0 0 0 0 PRESSAVG: 26300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26300 0 0 0 0 0 0 0 0 0 ENERGY: 26300 1507.0233 2299.6167 2762.1068 204.5627 -26.4242 -865.6999 0.0000 7075.3147 4046.5066 17003.0067 302.9524 12956.5001 17038.1013 297.1135 PRESSURE: 26400 0 0 0 0 0 0 0 0 0 GPRESSURE: 26400 0 0 0 0 0 0 0 0 0 PRESSAVG: 26400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26400 0 0 0 0 0 0 0 0 0 ENERGY: 26400 1546.4197 2343.9969 2798.7295 213.5311 -26.0786 -903.5322 0.0000 7073.8995 3919.2118 16966.1777 293.4222 13046.9658 16995.5935 297.8430 PRESSURE: 26500 0 0 0 0 0 0 0 0 0 GPRESSURE: 26500 0 0 0 0 0 0 0 0 0 PRESSAVG: 26500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26500 0 0 0 0 0 0 0 0 0 ENERGY: 26500 1592.3436 2276.2997 2824.2260 214.7532 -26.5655 -916.2160 0.0000 7070.8597 3973.2836 17008.9842 297.4704 13035.7007 17037.2649 298.3322 PRESSURE: 26600 0 0 0 0 0 0 0 0 0 GPRESSURE: 26600 0 0 0 0 0 0 0 0 0 PRESSAVG: 26600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26600 0 0 0 0 0 0 0 0 0 ENERGY: 26600 1521.3894 2305.5677 2810.7583 198.8882 -26.9286 -873.2566 0.0000 7074.2624 3943.1881 16953.8690 295.2172 13010.6809 16982.0613 298.2403 PRESSURE: 26700 0 0 0 0 0 0 0 0 0 GPRESSURE: 26700 0 0 0 0 0 0 0 0 0 PRESSAVG: 26700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26700 0 0 0 0 0 0 0 0 0 ENERGY: 26700 1569.4617 2288.5404 2799.5458 221.4101 -26.4535 -911.6002 0.0000 7086.1418 3948.1177 16975.1637 295.5863 13027.0460 17000.9158 298.3507 PRESSURE: 26800 0 0 0 0 0 0 0 0 0 GPRESSURE: 26800 0 0 0 0 0 0 0 0 0 PRESSAVG: 26800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26800 0 0 0 0 0 0 0 0 0 ENERGY: 26800 1544.0329 2301.6129 2783.1005 209.9877 -27.6588 -906.0040 0.0000 7082.8708 4002.0638 16990.0058 299.6251 12987.9420 17022.0616 298.8749 PRESSURE: 26900 0 0 0 0 0 0 0 0 0 GPRESSURE: 26900 0 0 0 0 0 0 0 0 0 PRESSAVG: 26900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26900 0 0 0 0 0 0 0 0 0 ENERGY: 26900 1512.1159 2289.9174 2791.4927 221.9860 -27.9647 -918.6338 0.0000 7083.6943 3990.6101 16943.2180 298.7676 12952.6079 16973.2230 297.3795 PRESSURE: 27000 0 0 0 0 0 0 0 0 0 GPRESSURE: 27000 0 0 0 0 0 0 0 0 0 PRESSAVG: 27000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27000 0 0 0 0 0 0 0 0 0 TIMING: 27000 CPU: 89.7017, 0.00181988/step Wall: 89.7017, 0.00181988/step, 0.0371054 hours remaining, 132.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27000 1531.2303 2279.4983 2795.7872 211.7710 -26.8698 -895.2066 0.0000 7078.6499 3942.0293 16916.8894 295.1305 12974.8602 16945.9373 296.5703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27100 0 0 0 0 0 0 0 0 0 GPRESSURE: 27100 0 0 0 0 0 0 0 0 0 PRESSAVG: 27100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27100 0 0 0 0 0 0 0 0 0 ENERGY: 27100 1490.1751 2257.9455 2809.6580 215.1446 -25.0236 -918.2581 0.0000 7080.9827 3956.3650 16866.9892 296.2037 12910.6243 16903.7934 294.9679 PRESSURE: 27200 0 0 0 0 0 0 0 0 0 GPRESSURE: 27200 0 0 0 0 0 0 0 0 0 PRESSAVG: 27200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27200 0 0 0 0 0 0 0 0 0 ENERGY: 27200 1544.4054 2286.2107 2791.2210 223.1796 -25.4318 -880.3246 0.0000 7082.0046 3859.6515 16880.9165 288.9630 13021.2650 16913.0490 293.3412 PRESSURE: 27300 0 0 0 0 0 0 0 0 0 GPRESSURE: 27300 0 0 0 0 0 0 0 0 0 PRESSAVG: 27300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27300 0 0 0 0 0 0 0 0 0 ENERGY: 27300 1496.7512 2263.0418 2787.0598 209.5117 -26.5710 -872.5971 0.0000 7077.9404 3903.9528 16839.0897 292.2798 12935.1369 16872.8088 294.5200 PRESSURE: 27400 0 0 0 0 0 0 0 0 0 GPRESSURE: 27400 0 0 0 0 0 0 0 0 0 PRESSAVG: 27400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27400 0 0 0 0 0 0 0 0 0 ENERGY: 27400 1544.0190 2337.1290 2767.8911 206.6711 -27.4548 -932.9006 0.0000 7079.8542 3946.5418 16921.7508 295.4683 12975.2090 16950.3537 295.2625 PRESSURE: 27500 0 0 0 0 0 0 0 0 0 GPRESSURE: 27500 0 0 0 0 0 0 0 0 0 PRESSAVG: 27500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27500 0 0 0 0 0 0 0 0 0 ENERGY: 27500 1544.2571 2233.2954 2791.4196 198.8934 -27.3625 -853.0752 0.0000 7078.8705 3935.9561 16902.2544 294.6758 12966.2983 16932.5342 294.1804 PRESSURE: 27600 0 0 0 0 0 0 0 0 0 GPRESSURE: 27600 0 0 0 0 0 0 0 0 0 PRESSAVG: 27600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27600 0 0 0 0 0 0 0 0 0 ENERGY: 27600 1522.8986 2314.4659 2769.9315 222.4833 -26.2440 -903.2372 0.0000 7086.1116 3935.0988 16921.5085 294.6116 12986.4097 16954.6241 294.9096 PRESSURE: 27700 0 0 0 0 0 0 0 0 0 GPRESSURE: 27700 0 0 0 0 0 0 0 0 0 PRESSAVG: 27700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27700 0 0 0 0 0 0 0 0 0 ENERGY: 27700 1518.8357 2228.4453 2769.7453 232.2004 -26.5903 -890.8499 0.0000 7086.8635 3949.8181 16868.4681 295.7136 12918.6500 16899.0620 293.4158 PRESSURE: 27800 0 0 0 0 0 0 0 0 0 GPRESSURE: 27800 0 0 0 0 0 0 0 0 0 PRESSAVG: 27800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27800 0 0 0 0 0 0 0 0 0 ENERGY: 27800 1491.8708 2275.2290 2779.6073 212.3370 -25.2397 -909.6967 0.0000 7083.7231 3963.3809 16871.2117 296.7290 12907.8309 16904.9999 293.7809 PRESSURE: 27900 0 0 0 0 0 0 0 0 0 GPRESSURE: 27900 0 0 0 0 0 0 0 0 0 PRESSAVG: 27900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27900 0 0 0 0 0 0 0 0 0 ENERGY: 27900 1507.2907 2259.5083 2789.9750 200.3784 -23.9697 -866.1691 0.0000 7075.3939 3915.0989 16857.5065 293.1142 12942.4076 16888.6780 294.5075 PRESSURE: 28000 0 0 0 0 0 0 0 0 0 GPRESSURE: 28000 0 0 0 0 0 0 0 0 0 PRESSAVG: 28000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28000 0 0 0 0 0 0 0 0 0 TIMING: 28000 CPU: 91.4535, 0.0017518/step Wall: 91.4535, 0.0017518/step, 0.0352307 hours remaining, 132.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 1501.3694 2279.7602 2780.3692 206.7513 -25.6995 -922.7224 0.0000 7075.2169 4010.6785 16905.7236 300.2701 12895.0451 16940.4115 294.3736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28100 0 0 0 0 0 0 0 0 0 GPRESSURE: 28100 0 0 0 0 0 0 0 0 0 PRESSAVG: 28100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28100 0 0 0 0 0 0 0 0 0 ENERGY: 28100 1569.0096 2317.4528 2784.2625 206.7102 -26.2964 -877.1373 0.0000 7081.0750 3868.6460 16923.7225 289.6364 13055.0764 16954.7224 295.3911 PRESSURE: 28200 0 0 0 0 0 0 0 0 0 GPRESSURE: 28200 0 0 0 0 0 0 0 0 0 PRESSAVG: 28200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28200 0 0 0 0 0 0 0 0 0 ENERGY: 28200 1511.9435 2291.3984 2775.4822 216.8899 -26.6102 -929.4021 0.0000 7085.2632 3933.0246 16857.9896 294.4563 12924.9650 16891.7502 295.3728 LDB: ============= START OF LOAD BALANCING ============== 92.8613 LDB: ============== END OF LOAD BALANCING =============== 92.8614 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92.8616 PRESSURE: 28300 0 0 0 0 0 0 0 0 0 GPRESSURE: 28300 0 0 0 0 0 0 0 0 0 PRESSAVG: 28300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28300 0 0 0 0 0 0 0 0 0 ENERGY: 28300 1541.6646 2292.5294 2785.1019 196.7419 -26.5552 -878.2967 0.0000 7081.2286 3958.7183 16951.1328 296.3799 12992.4145 16982.0951 294.9884 LDB: ============= START OF LOAD BALANCING ============== 93.0433 LDB: Largest compute 1187 load 0.006997 is 4.5% of average load 0.154664 LDB: Average compute 0.000368 is 0.2% of average load 0.154664 LDB: TIME 93.0435 LOAD: AVG 0.154664 MAX 0.179606 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 132.363 MB LDB: TIME 93.0437 LOAD: AVG 0.154664 MAX 0.179606 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.367 MB LDB: TIME 93.0442 LOAD: AVG 0.154664 MAX 0.157149 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.367 MB LDB: ============== END OF LOAD BALANCING =============== 93.0446 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93.0451 PRESSURE: 28400 0 0 0 0 0 0 0 0 0 GPRESSURE: 28400 0 0 0 0 0 0 0 0 0 PRESSAVG: 28400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28400 0 0 0 0 0 0 0 0 0 ENERGY: 28400 1490.0636 2339.2063 2778.6377 215.4211 -27.0245 -933.3202 0.0000 7084.5282 4072.2738 17019.7859 304.8816 12947.5121 17051.8497 298.1102 PRESSURE: 28500 0 0 0 0 0 0 0 0 0 GPRESSURE: 28500 0 0 0 0 0 0 0 0 0 PRESSAVG: 28500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28500 0 0 0 0 0 0 0 0 0 ENERGY: 28500 1543.1526 2333.3909 2811.9835 218.0598 -26.9812 -886.1186 0.0000 7077.6577 3998.4999 17069.6448 299.3583 13071.1449 17101.6803 301.5816 PRESSURE: 28600 0 0 0 0 0 0 0 0 0 GPRESSURE: 28600 0 0 0 0 0 0 0 0 0 PRESSAVG: 28600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28600 0 0 0 0 0 0 0 0 0 ENERGY: 28600 1564.9586 2336.7815 2852.7643 212.9573 -26.8499 -896.0730 0.0000 7081.4634 3981.2436 17107.2456 298.0663 13126.0021 17139.0172 301.5080 PRESSURE: 28700 0 0 0 0 0 0 0 0 0 GPRESSURE: 28700 0 0 0 0 0 0 0 0 0 PRESSAVG: 28700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28700 0 0 0 0 0 0 0 0 0 ENERGY: 28700 1541.8444 2327.5148 2802.8906 210.6742 -26.7356 -929.9735 0.0000 7085.4617 4049.8347 17061.5112 303.2016 13011.6765 17092.5441 301.6040 PRESSURE: 28800 0 0 0 0 0 0 0 0 0 GPRESSURE: 28800 0 0 0 0 0 0 0 0 0 PRESSAVG: 28800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28800 0 0 0 0 0 0 0 0 0 ENERGY: 28800 1527.2505 2250.7473 2813.4812 225.1125 -26.7909 -893.5619 0.0000 7078.8149 4062.0133 17037.0669 304.1134 12975.0536 17071.6737 300.9207 PRESSURE: 28900 0 0 0 0 0 0 0 0 0 GPRESSURE: 28900 0 0 0 0 0 0 0 0 0 PRESSAVG: 28900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28900 0 0 0 0 0 0 0 0 0 ENERGY: 28900 1530.7279 2344.5077 2794.2922 219.7290 -25.8463 -897.8261 0.0000 7076.4235 3946.5974 16988.6054 295.4725 13042.0080 17017.6915 299.5014 PRESSURE: 29000 0 0 0 0 0 0 0 0 0 GPRESSURE: 29000 0 0 0 0 0 0 0 0 0 PRESSAVG: 29000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29000 0 0 0 0 0 0 0 0 0 TIMING: 29000 CPU: 93.2505, 0.00179703/step Wall: 93.2505, 0.00179703/step, 0.0356411 hours remaining, 132.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29000 1571.3223 2315.2895 2818.3203 206.3633 -25.5523 -947.7454 0.0000 7076.8361 4018.1616 17032.9954 300.8303 13014.8338 17064.8212 300.0502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29100 0 0 0 0 0 0 0 0 0 GPRESSURE: 29100 0 0 0 0 0 0 0 0 0 PRESSAVG: 29100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29100 0 0 0 0 0 0 0 0 0 ENERGY: 29100 1549.8652 2343.7011 2830.0994 196.8019 -25.6875 -906.1179 0.0000 7072.7930 3954.9306 17016.3859 296.0964 13061.4552 17047.8342 299.8192 PRESSURE: 29200 0 0 0 0 0 0 0 0 0 GPRESSURE: 29200 0 0 0 0 0 0 0 0 0 PRESSAVG: 29200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29200 0 0 0 0 0 0 0 0 0 ENERGY: 29200 1521.7257 2291.4083 2806.9618 206.7395 -26.1323 -871.0405 0.0000 7070.7043 4026.4291 17026.7959 301.4493 13000.3668 17059.1855 299.4220 PRESSURE: 29300 0 0 0 0 0 0 0 0 0 GPRESSURE: 29300 0 0 0 0 0 0 0 0 0 PRESSAVG: 29300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29300 0 0 0 0 0 0 0 0 0 ENERGY: 29300 1546.5450 2346.1454 2818.0348 219.2370 -25.8236 -929.0600 0.0000 7070.6461 3998.4472 17044.1718 299.3543 13045.7246 17076.0381 301.5408 PRESSURE: 29400 0 0 0 0 0 0 0 0 0 GPRESSURE: 29400 0 0 0 0 0 0 0 0 0 PRESSAVG: 29400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29400 0 0 0 0 0 0 0 0 0 ENERGY: 29400 1556.4473 2303.8625 2789.6589 204.2863 -24.6654 -928.7964 0.0000 7066.0446 4041.4796 17008.3175 302.5761 12966.8379 17043.5474 300.8943 PRESSURE: 29500 0 0 0 0 0 0 0 0 0 GPRESSURE: 29500 0 0 0 0 0 0 0 0 0 PRESSAVG: 29500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29500 0 0 0 0 0 0 0 0 0 ENERGY: 29500 1530.9615 2330.4042 2811.0648 211.9180 -24.4404 -912.2569 0.0000 7073.7842 3983.2562 17004.6916 298.2170 13021.4354 17034.9021 299.5319 PRESSURE: 29600 0 0 0 0 0 0 0 0 0 GPRESSURE: 29600 0 0 0 0 0 0 0 0 0 PRESSAVG: 29600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29600 0 0 0 0 0 0 0 0 0 ENERGY: 29600 1553.4760 2332.5431 2792.5984 192.3674 -25.6847 -881.5367 0.0000 7074.9650 4012.4462 17051.1748 300.4024 13038.7286 17081.7061 301.5611 PRESSURE: 29700 0 0 0 0 0 0 0 0 0 GPRESSURE: 29700 0 0 0 0 0 0 0 0 0 PRESSAVG: 29700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29700 0 0 0 0 0 0 0 0 0 ENERGY: 29700 1540.6130 2320.1378 2795.2425 212.9121 -25.0859 -912.5330 0.0000 7075.8931 4094.2760 17101.4556 306.5288 13007.1796 17137.3307 301.4174 PRESSURE: 29800 0 0 0 0 0 0 0 0 0 GPRESSURE: 29800 0 0 0 0 0 0 0 0 0 PRESSAVG: 29800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29800 0 0 0 0 0 0 0 0 0 ENERGY: 29800 1534.6726 2393.3666 2832.4107 218.3711 -24.8104 -930.1637 0.0000 7080.4958 4013.4618 17117.8044 300.4784 13104.3426 17150.9019 302.6324 PRESSURE: 29900 0 0 0 0 0 0 0 0 0 GPRESSURE: 29900 0 0 0 0 0 0 0 0 0 PRESSAVG: 29900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29900 0 0 0 0 0 0 0 0 0 ENERGY: 29900 1527.8618 2311.2373 2818.7960 211.9136 -24.2902 -944.2265 0.0000 7082.2977 4099.3314 17082.9211 306.9073 12983.5897 17120.4317 302.2416 PRESSURE: 30000 0 0 0 0 0 0 0 0 0 GPRESSURE: 30000 0 0 0 0 0 0 0 0 0 PRESSAVG: 30000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30000 0 0 0 0 0 0 0 0 0 TIMING: 30000 CPU: 94.9674, 0.00171684/step Wall: 94.9674, 0.00171684/step, 0.0335738 hours remaining, 132.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 1542.2462 2368.3934 2813.2012 226.4765 -25.9225 -962.0261 0.0000 7079.0120 3963.4862 17004.8669 296.7369 13041.3807 17040.9198 300.9458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30100 0 0 0 0 0 0 0 0 0 GPRESSURE: 30100 0 0 0 0 0 0 0 0 0 PRESSAVG: 30100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30100 0 0 0 0 0 0 0 0 0 ENERGY: 30100 1528.3996 2358.0468 2805.5123 220.2925 -26.6114 -937.3560 0.0000 7079.7605 3902.9167 16930.9610 292.2022 13028.0443 16961.5647 297.7344 PRESSURE: 30200 0 0 0 0 0 0 0 0 0 GPRESSURE: 30200 0 0 0 0 0 0 0 0 0 PRESSAVG: 30200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30200 0 0 0 0 0 0 0 0 0 ENERGY: 30200 1521.2714 2303.7069 2820.1631 207.7912 -26.2795 -905.9837 0.0000 7075.1709 3958.3049 16954.1452 296.3490 12995.8403 16983.8983 296.6378 PRESSURE: 30300 0 0 0 0 0 0 0 0 0 GPRESSURE: 30300 0 0 0 0 0 0 0 0 0 PRESSAVG: 30300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30300 0 0 0 0 0 0 0 0 0 ENERGY: 30300 1567.3679 2291.2224 2815.2830 215.0204 -26.0702 -932.7076 0.0000 7078.4760 3943.6045 16952.1964 295.2484 13008.5920 16986.5529 298.8947 PRESSURE: 30400 0 0 0 0 0 0 0 0 0 GPRESSURE: 30400 0 0 0 0 0 0 0 0 0 PRESSAVG: 30400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30400 0 0 0 0 0 0 0 0 0 ENERGY: 30400 1532.9414 2337.3911 2820.2511 217.3557 -26.8916 -925.0813 0.0000 7081.9461 3973.2518 17011.1642 297.4680 13037.9125 17043.2916 297.2665 PRESSURE: 30500 0 0 0 0 0 0 0 0 0 GPRESSURE: 30500 0 0 0 0 0 0 0 0 0 PRESSAVG: 30500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30500 0 0 0 0 0 0 0 0 0 ENERGY: 30500 1518.4759 2326.3701 2786.2464 212.1993 -27.8012 -898.8916 0.0000 7078.8768 4007.4305 17002.9063 300.0269 12995.4757 17038.9342 299.1113 PRESSURE: 30600 0 0 0 0 0 0 0 0 0 GPRESSURE: 30600 0 0 0 0 0 0 0 0 0 PRESSAVG: 30600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30600 0 0 0 0 0 0 0 0 0 ENERGY: 30600 1510.5982 2301.8002 2783.9160 211.1267 -27.6341 -927.6386 0.0000 7078.3283 4062.9947 16993.4913 304.1869 12930.4966 17028.7393 300.0609 PRESSURE: 30700 0 0 0 0 0 0 0 0 0 GPRESSURE: 30700 0 0 0 0 0 0 0 0 0 PRESSAVG: 30700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30700 0 0 0 0 0 0 0 0 0 ENERGY: 30700 1568.3904 2360.3650 2833.4398 218.7865 -28.2150 -923.8591 0.0000 7075.1639 3838.9226 16942.9941 287.4111 13104.0715 16970.9711 296.9372 PRESSURE: 30800 0 0 0 0 0 0 0 0 0 GPRESSURE: 30800 0 0 0 0 0 0 0 0 0 PRESSAVG: 30800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30800 0 0 0 0 0 0 0 0 0 ENERGY: 30800 1539.6622 2315.7843 2773.4079 207.8944 -27.2892 -895.3069 0.0000 7066.9899 3922.5178 16903.6603 293.6697 12981.1426 16936.5209 295.1684 PRESSURE: 30900 0 0 0 0 0 0 0 0 0 GPRESSURE: 30900 0 0 0 0 0 0 0 0 0 PRESSAVG: 30900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30900 0 0 0 0 0 0 0 0 0 ENERGY: 30900 1515.3750 2319.4597 2786.9218 193.0650 -26.8070 -933.9293 0.0000 7077.3588 3984.5472 16915.9911 298.3137 12931.4439 16948.1148 295.7773 PRESSURE: 31000 0 0 0 0 0 0 0 0 0 GPRESSURE: 31000 0 0 0 0 0 0 0 0 0 PRESSAVG: 31000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31000 0 0 0 0 0 0 0 0 0 TIMING: 31000 CPU: 96.6439, 0.00167656/step Wall: 96.6439, 0.00167656/step, 0.0323203 hours remaining, 132.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31000 1580.9223 2307.6547 2784.7233 192.8886 -26.3743 -955.0574 0.0000 7081.5615 3945.2362 16911.5549 295.3705 12966.3188 16943.0378 295.4691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31100 0 0 0 0 0 0 0 0 0 GPRESSURE: 31100 0 0 0 0 0 0 0 0 0 PRESSAVG: 31100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31100 0 0 0 0 0 0 0 0 0 ENERGY: 31100 1524.0674 2320.8461 2787.0431 204.8268 -27.3215 -877.9411 0.0000 7079.0852 3959.5931 16970.1991 296.4454 13010.6060 17002.9609 296.0023 PRESSURE: 31200 0 0 0 0 0 0 0 0 0 GPRESSURE: 31200 0 0 0 0 0 0 0 0 0 PRESSAVG: 31200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31200 0 0 0 0 0 0 0 0 0 ENERGY: 31200 1562.8313 2280.6422 2810.7630 194.9280 -27.0292 -941.1573 0.0000 7083.5727 4014.1322 16978.6828 300.5286 12964.5506 17009.3268 298.9857 PRESSURE: 31300 0 0 0 0 0 0 0 0 0 GPRESSURE: 31300 0 0 0 0 0 0 0 0 0 PRESSAVG: 31300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31300 0 0 0 0 0 0 0 0 0 ENERGY: 31300 1526.4098 2313.6099 2837.4886 226.3155 -26.9603 -932.5156 0.0000 7080.3905 3917.1396 16941.8781 293.2670 13024.7384 16976.5076 297.3179 PRESSURE: 31400 0 0 0 0 0 0 0 0 0 GPRESSURE: 31400 0 0 0 0 0 0 0 0 0 PRESSAVG: 31400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31400 0 0 0 0 0 0 0 0 0 ENERGY: 31400 1560.6632 2276.3974 2787.5403 233.6942 -27.3220 -925.6011 0.0000 7078.3720 3953.8920 16937.6361 296.0186 12983.7440 16967.0974 298.3084 PRESSURE: 31500 0 0 0 0 0 0 0 0 0 GPRESSURE: 31500 0 0 0 0 0 0 0 0 0 PRESSAVG: 31500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31500 0 0 0 0 0 0 0 0 0 ENERGY: 31500 1504.7740 2303.8846 2802.3525 199.7514 -26.3288 -895.4988 0.0000 7077.0107 3965.3411 16931.2867 296.8758 12965.9456 16958.2930 298.9206 PRESSURE: 31600 0 0 0 0 0 0 0 0 0 GPRESSURE: 31600 0 0 0 0 0 0 0 0 0 PRESSAVG: 31600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31600 0 0 0 0 0 0 0 0 0 ENERGY: 31600 1533.3513 2269.0571 2798.6246 226.1528 -26.8007 -905.7933 0.0000 7077.8888 4053.5872 17026.0678 303.4825 12972.4806 17060.5696 299.1946 PRESSURE: 31700 0 0 0 0 0 0 0 0 0 GPRESSURE: 31700 0 0 0 0 0 0 0 0 0 PRESSAVG: 31700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31700 0 0 0 0 0 0 0 0 0 ENERGY: 31700 1533.4025 2293.8439 2805.9157 216.0911 -26.2936 -897.0057 0.0000 7077.0789 3995.0853 16998.1181 299.1026 13003.0329 17030.1279 298.6412 PRESSURE: 31800 0 0 0 0 0 0 0 0 0 GPRESSURE: 31800 0 0 0 0 0 0 0 0 0 PRESSAVG: 31800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31800 0 0 0 0 0 0 0 0 0 ENERGY: 31800 1556.7527 2288.1879 2804.3593 218.1076 -26.6562 -942.5359 0.0000 7077.3600 3981.0954 16956.6709 298.0552 12975.5755 16990.1118 299.6873 PRESSURE: 31900 0 0 0 0 0 0 0 0 0 GPRESSURE: 31900 0 0 0 0 0 0 0 0 0 PRESSAVG: 31900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31900 0 0 0 0 0 0 0 0 0 ENERGY: 31900 1549.7768 2297.0198 2839.8746 194.2512 -27.4415 -897.6372 0.0000 7074.6947 3962.3489 16992.8874 296.6517 13030.5385 17026.8208 298.4473 PRESSURE: 32000 0 0 0 0 0 0 0 0 0 GPRESSURE: 32000 0 0 0 0 0 0 0 0 0 PRESSAVG: 32000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32000 0 0 0 0 0 0 0 0 0 TIMING: 32000 CPU: 98.3599, 0.00171597/step Wall: 98.3599, 0.00171597/step, 0.0326034 hours remaining, 132.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 1527.4164 2281.1046 2826.4618 229.6202 -27.1966 -892.3331 0.0000 7077.8397 3970.5983 16993.5113 297.2694 13022.9130 17028.7178 298.3548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32100 0 0 0 0 0 0 0 0 0 GPRESSURE: 32100 0 0 0 0 0 0 0 0 0 PRESSAVG: 32100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32100 0 0 0 0 0 0 0 0 0 ENERGY: 32100 1518.7085 2263.1060 2834.5600 215.1572 -26.6273 -909.3085 0.0000 7086.6250 4037.4219 17019.6428 302.2723 12982.2208 17055.4911 299.8335 PRESSURE: 32200 0 0 0 0 0 0 0 0 0 GPRESSURE: 32200 0 0 0 0 0 0 0 0 0 PRESSAVG: 32200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32200 0 0 0 0 0 0 0 0 0 ENERGY: 32200 1533.1572 2270.8334 2829.9015 214.0089 -26.3937 -915.9355 0.0000 7084.8134 3988.1422 16978.5274 298.5828 12990.3852 17012.6320 299.0794 LDB: ============= START OF LOAD BALANCING ============== 99.7357 LDB: ============== END OF LOAD BALANCING =============== 99.7358 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99.736 PRESSURE: 32300 0 0 0 0 0 0 0 0 0 GPRESSURE: 32300 0 0 0 0 0 0 0 0 0 PRESSAVG: 32300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32300 0 0 0 0 0 0 0 0 0 ENERGY: 32300 1548.1337 2300.4572 2796.7191 196.2204 -26.4871 -881.7779 0.0000 7077.2713 3972.6916 16983.2281 297.4261 13010.5365 17010.6770 298.8819 LDB: ============= START OF LOAD BALANCING ============== 99.9213 LDB: Largest compute 1187 load 0.008159 is 5.3% of average load 0.154724 LDB: Average compute 0.000374 is 0.2% of average load 0.154724 LDB: TIME 99.9216 LOAD: AVG 0.154724 MAX 0.173157 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 132.367 MB LDB: TIME 99.9217 LOAD: AVG 0.154724 MAX 0.173157 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.367 MB LDB: TIME 99.9225 LOAD: AVG 0.154724 MAX 0.157338 PROXIES: TOTAL 94 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.367 MB LDB: ============== END OF LOAD BALANCING =============== 99.9229 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99.9234 PRESSURE: 32400 0 0 0 0 0 0 0 0 0 GPRESSURE: 32400 0 0 0 0 0 0 0 0 0 PRESSAVG: 32400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32400 0 0 0 0 0 0 0 0 0 ENERGY: 32400 1575.8075 2285.9194 2786.8759 207.7242 -27.5724 -902.0073 0.0000 7070.2139 3920.9012 16917.8625 293.5486 12996.9612 16946.8461 297.1432 PRESSURE: 32500 0 0 0 0 0 0 0 0 0 GPRESSURE: 32500 0 0 0 0 0 0 0 0 0 PRESSAVG: 32500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32500 0 0 0 0 0 0 0 0 0 ENERGY: 32500 1571.1056 2246.9582 2826.8667 216.2322 -27.1784 -912.4433 0.0000 7076.8627 3978.7607 16977.1643 297.8805 12998.4036 17006.1341 297.3190 PRESSURE: 32600 0 0 0 0 0 0 0 0 0 GPRESSURE: 32600 0 0 0 0 0 0 0 0 0 PRESSAVG: 32600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32600 0 0 0 0 0 0 0 0 0 ENERGY: 32600 1616.9833 2251.5587 2821.5252 212.8383 -27.7353 -949.7182 0.0000 7071.8490 4007.3177 17004.6186 300.0184 12997.3009 17039.6022 298.4390 PRESSURE: 32700 0 0 0 0 0 0 0 0 0 GPRESSURE: 32700 0 0 0 0 0 0 0 0 0 PRESSAVG: 32700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32700 0 0 0 0 0 0 0 0 0 ENERGY: 32700 1577.6631 2280.9075 2796.4481 200.0998 -27.7245 -893.8278 0.0000 7071.3375 3994.7359 16999.6397 299.0765 13004.9037 17031.1288 298.9194 PRESSURE: 32800 0 0 0 0 0 0 0 0 0 GPRESSURE: 32800 0 0 0 0 0 0 0 0 0 PRESSAVG: 32800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32800 0 0 0 0 0 0 0 0 0 ENERGY: 32800 1542.1000 2297.3646 2814.4672 216.6080 -27.4077 -979.8333 0.0000 7076.4772 4086.0869 17025.8629 305.9157 12939.7760 17060.6790 300.1704 PRESSURE: 32900 0 0 0 0 0 0 0 0 0 GPRESSURE: 32900 0 0 0 0 0 0 0 0 0 PRESSAVG: 32900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32900 0 0 0 0 0 0 0 0 0 ENERGY: 32900 1551.9788 2325.2153 2777.0444 208.0721 -27.6146 -912.4815 0.0000 7077.2582 4048.3426 17047.8153 303.0899 12999.4727 17077.0431 301.0834 PRESSURE: 33000 0 0 0 0 0 0 0 0 0 GPRESSURE: 33000 0 0 0 0 0 0 0 0 0 PRESSAVG: 33000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33000 0 0 0 0 0 0 0 0 0 TIMING: 33000 CPU: 100.112, 0.00175232/step Wall: 100.112, 0.00175232/step, 0.0328074 hours remaining, 132.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33000 1603.1562 2322.6496 2797.7861 227.9373 -27.0983 -959.9512 0.0000 7076.5406 3991.6799 17032.7002 298.8477 13041.0203 17063.2453 300.0844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33100 0 0 0 0 0 0 0 0 0 GPRESSURE: 33100 0 0 0 0 0 0 0 0 0 PRESSAVG: 33100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33100 0 0 0 0 0 0 0 0 0 ENERGY: 33100 1478.6969 2355.0785 2767.1026 221.7958 -26.3500 -901.6892 0.0000 7073.6534 4032.0719 17000.3598 301.8717 12968.2879 17035.4026 301.0269 PRESSURE: 33200 0 0 0 0 0 0 0 0 0 GPRESSURE: 33200 0 0 0 0 0 0 0 0 0 PRESSAVG: 33200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33200 0 0 0 0 0 0 0 0 0 ENERGY: 33200 1521.2745 2289.3198 2799.2982 210.8285 -25.6878 -879.4298 0.0000 7071.3736 3997.7637 16984.7408 299.3032 12986.9770 17019.3182 298.8338 PRESSURE: 33300 0 0 0 0 0 0 0 0 0 GPRESSURE: 33300 0 0 0 0 0 0 0 0 0 PRESSAVG: 33300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33300 0 0 0 0 0 0 0 0 0 ENERGY: 33300 1575.1464 2346.7394 2787.8625 217.7174 -25.5372 -909.5741 0.0000 7076.9059 3948.7251 17017.9854 295.6318 13069.2603 17048.9530 300.1707 PRESSURE: 33400 0 0 0 0 0 0 0 0 0 GPRESSURE: 33400 0 0 0 0 0 0 0 0 0 PRESSAVG: 33400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33400 0 0 0 0 0 0 0 0 0 ENERGY: 33400 1549.0033 2329.6734 2815.6272 223.0684 -26.2875 -904.4842 0.0000 7075.3500 4034.5105 17096.4612 302.0543 13061.9507 17130.9402 301.2005 PRESSURE: 33500 0 0 0 0 0 0 0 0 0 GPRESSURE: 33500 0 0 0 0 0 0 0 0 0 PRESSAVG: 33500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33500 0 0 0 0 0 0 0 0 0 ENERGY: 33500 1604.4749 2312.5901 2781.2929 206.0619 -25.6913 -942.1913 0.0000 7076.0183 4099.4743 17112.0298 306.9180 13012.5555 17141.2273 304.5519 PRESSURE: 33600 0 0 0 0 0 0 0 0 0 GPRESSURE: 33600 0 0 0 0 0 0 0 0 0 PRESSAVG: 33600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33600 0 0 0 0 0 0 0 0 0 ENERGY: 33600 1595.1492 2315.6377 2782.9866 207.1651 -25.6597 -885.2134 0.0000 7076.6297 4018.4787 17085.1739 300.8540 13066.6952 17121.6249 303.4950 PRESSURE: 33700 0 0 0 0 0 0 0 0 0 GPRESSURE: 33700 0 0 0 0 0 0 0 0 0 PRESSAVG: 33700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33700 0 0 0 0 0 0 0 0 0 ENERGY: 33700 1556.7079 2311.2950 2793.8381 219.1913 -25.5784 -950.4749 0.0000 7092.6454 4036.3493 17033.9737 302.1920 12997.6243 17069.1096 301.2257 PRESSURE: 33800 0 0 0 0 0 0 0 0 0 GPRESSURE: 33800 0 0 0 0 0 0 0 0 0 PRESSAVG: 33800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33800 0 0 0 0 0 0 0 0 0 ENERGY: 33800 1532.7455 2274.3773 2784.6460 207.7829 -25.1336 -924.5824 0.0000 7087.3940 3995.7622 16932.9918 299.1533 12937.2296 16968.0045 298.6593 PRESSURE: 33900 0 0 0 0 0 0 0 0 0 GPRESSURE: 33900 0 0 0 0 0 0 0 0 0 PRESSAVG: 33900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33900 0 0 0 0 0 0 0 0 0 ENERGY: 33900 1565.0530 2260.9483 2824.9653 235.5793 -25.4733 -904.6291 0.0000 7086.8551 3985.9072 17029.2059 298.4155 13043.2987 17059.7228 296.6706 PRESSURE: 34000 0 0 0 0 0 0 0 0 0 GPRESSURE: 34000 0 0 0 0 0 0 0 0 0 PRESSAVG: 34000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34000 0 0 0 0 0 0 0 0 0 TIMING: 34000 CPU: 101.849, 0.00173655/step Wall: 101.849, 0.00173655/step, 0.0320298 hours remaining, 132.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 1581.0810 2333.1095 2786.8963 220.9652 -25.4974 -897.2926 0.0000 7080.2142 3978.4738 17057.9501 297.8590 13079.4763 17087.1387 302.2119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34100 0 0 0 0 0 0 0 0 0 GPRESSURE: 34100 0 0 0 0 0 0 0 0 0 PRESSAVG: 34100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34100 0 0 0 0 0 0 0 0 0 ENERGY: 34100 1535.7425 2305.6345 2804.3327 211.4244 -26.1102 -924.5827 0.0000 7082.7056 4040.2650 17029.4119 302.4851 12989.1469 17064.0229 300.3343 PRESSURE: 34200 0 0 0 0 0 0 0 0 0 GPRESSURE: 34200 0 0 0 0 0 0 0 0 0 PRESSAVG: 34200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34200 0 0 0 0 0 0 0 0 0 ENERGY: 34200 1542.7462 2293.4009 2812.6426 217.6345 -26.3219 -895.8469 0.0000 7083.6741 4013.7988 17041.7284 300.5037 13027.9296 17074.4945 300.0518 PRESSURE: 34300 0 0 0 0 0 0 0 0 0 GPRESSURE: 34300 0 0 0 0 0 0 0 0 0 PRESSAVG: 34300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34300 0 0 0 0 0 0 0 0 0 ENERGY: 34300 1552.9115 2308.3461 2808.5231 220.3864 -27.1626 -893.3482 0.0000 7087.1090 4032.9450 17089.7103 301.9371 13056.7653 17121.2441 302.1424 PRESSURE: 34400 0 0 0 0 0 0 0 0 0 GPRESSURE: 34400 0 0 0 0 0 0 0 0 0 PRESSAVG: 34400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34400 0 0 0 0 0 0 0 0 0 ENERGY: 34400 1547.7470 2303.2893 2835.5337 212.4934 -27.5669 -902.1175 0.0000 7089.5489 4049.5537 17108.4815 303.1806 13058.9278 17140.3058 302.4627 PRESSURE: 34500 0 0 0 0 0 0 0 0 0 GPRESSURE: 34500 0 0 0 0 0 0 0 0 0 PRESSAVG: 34500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34500 0 0 0 0 0 0 0 0 0 ENERGY: 34500 1572.6336 2285.1822 2828.8461 209.4679 -27.1774 -942.5616 0.0000 7093.1688 4025.8315 17045.3910 301.4045 13019.5595 17080.0751 300.0844 PRESSURE: 34600 0 0 0 0 0 0 0 0 0 GPRESSURE: 34600 0 0 0 0 0 0 0 0 0 PRESSAVG: 34600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34600 0 0 0 0 0 0 0 0 0 ENERGY: 34600 1548.5915 2291.4626 2819.3983 207.5230 -26.5731 -881.7727 0.0000 7084.0828 3962.9666 17005.6790 296.6980 13042.7125 17036.0755 299.9146 PRESSURE: 34700 0 0 0 0 0 0 0 0 0 GPRESSURE: 34700 0 0 0 0 0 0 0 0 0 PRESSAVG: 34700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34700 0 0 0 0 0 0 0 0 0 ENERGY: 34700 1526.8474 2325.6633 2796.0729 228.2856 -26.6997 -920.8870 0.0000 7087.8425 4026.6418 17043.7669 301.4652 13017.1251 17074.6205 299.9135 PRESSURE: 34800 0 0 0 0 0 0 0 0 0 GPRESSURE: 34800 0 0 0 0 0 0 0 0 0 PRESSAVG: 34800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34800 0 0 0 0 0 0 0 0 0 ENERGY: 34800 1529.4765 2312.7043 2804.4397 222.9899 -27.2825 -894.3574 0.0000 7086.0312 4013.1855 17047.1873 300.4578 13034.0018 17083.3483 299.9332 PRESSURE: 34900 0 0 0 0 0 0 0 0 0 GPRESSURE: 34900 0 0 0 0 0 0 0 0 0 PRESSAVG: 34900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34900 0 0 0 0 0 0 0 0 0 ENERGY: 34900 1503.1627 2342.1440 2842.5534 218.6066 -25.4016 -918.7622 0.0000 7093.8317 3984.6267 17040.7612 298.3196 13056.1346 17075.5798 300.1763 PRESSURE: 35000 0 0 0 0 0 0 0 0 0 GPRESSURE: 35000 0 0 0 0 0 0 0 0 0 PRESSAVG: 35000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35000 0 0 0 0 0 0 0 0 0 TIMING: 35000 CPU: 103.586, 0.00173686/step Wall: 103.586, 0.00173686/step, 0.031553 hours remaining, 132.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35000 1543.9233 2281.7141 2828.0682 209.9555 -27.0304 -901.9879 0.0000 7096.4504 4004.4696 17035.5629 299.8052 13031.0933 17068.6420 299.5105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35100 0 0 0 0 0 0 0 0 0 GPRESSURE: 35100 0 0 0 0 0 0 0 0 0 PRESSAVG: 35100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35100 0 0 0 0 0 0 0 0 0 ENERGY: 35100 1527.1079 2270.0463 2822.7325 205.7758 -25.9912 -865.3257 0.0000 7088.6192 3963.5547 16986.5196 296.7420 13022.9649 17016.9756 299.2253 PRESSURE: 35200 0 0 0 0 0 0 0 0 0 GPRESSURE: 35200 0 0 0 0 0 0 0 0 0 PRESSAVG: 35200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35200 0 0 0 0 0 0 0 0 0 ENERGY: 35200 1538.3208 2307.1066 2783.3136 205.1339 -26.8402 -905.6250 0.0000 7079.5923 4010.8109 16991.8130 300.2800 12981.0021 17020.6630 299.0272 PRESSURE: 35300 0 0 0 0 0 0 0 0 0 GPRESSURE: 35300 0 0 0 0 0 0 0 0 0 PRESSAVG: 35300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35300 0 0 0 0 0 0 0 0 0 ENERGY: 35300 1522.1138 2319.7110 2773.9650 200.9780 -26.1778 -894.4535 0.0000 7066.2453 4016.0306 16978.4123 300.6708 12962.3818 17015.1591 301.0127 PRESSURE: 35400 0 0 0 0 0 0 0 0 0 GPRESSURE: 35400 0 0 0 0 0 0 0 0 0 PRESSAVG: 35400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35400 0 0 0 0 0 0 0 0 0 ENERGY: 35400 1563.1900 2251.4113 2791.2597 222.6389 -24.8156 -876.1683 0.0000 7069.8565 4076.6790 17074.0514 305.2114 12997.3724 17107.9452 300.5594 PRESSURE: 35500 0 0 0 0 0 0 0 0 0 GPRESSURE: 35500 0 0 0 0 0 0 0 0 0 PRESSAVG: 35500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35500 0 0 0 0 0 0 0 0 0 ENERGY: 35500 1598.3796 2283.4163 2809.1410 221.8763 -25.1985 -869.3445 0.0000 7070.4412 4022.8167 17111.5281 301.1788 13088.7114 17140.5910 302.6641 PRESSURE: 35600 0 0 0 0 0 0 0 0 0 GPRESSURE: 35600 0 0 0 0 0 0 0 0 0 PRESSAVG: 35600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35600 0 0 0 0 0 0 0 0 0 ENERGY: 35600 1514.1653 2315.1765 2842.9277 226.8599 -25.6181 -903.6651 0.0000 7073.4286 3981.4365 17024.7113 298.0808 13043.2748 17057.2690 300.2470 PRESSURE: 35700 0 0 0 0 0 0 0 0 0 GPRESSURE: 35700 0 0 0 0 0 0 0 0 0 PRESSAVG: 35700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35700 0 0 0 0 0 0 0 0 0 ENERGY: 35700 1590.1176 2314.2212 2809.9614 214.2725 -26.1001 -925.7705 0.0000 7068.2259 3979.4892 17024.4171 297.9350 13044.9280 17057.8782 299.7695 PRESSURE: 35800 0 0 0 0 0 0 0 0 0 GPRESSURE: 35800 0 0 0 0 0 0 0 0 0 PRESSAVG: 35800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35800 0 0 0 0 0 0 0 0 0 ENERGY: 35800 1575.3129 2304.3469 2803.1307 218.1387 -25.9455 -875.2961 0.0000 7069.8164 3897.8316 16967.3357 291.8215 13069.5041 17000.0633 297.3812 PRESSURE: 35900 0 0 0 0 0 0 0 0 0 GPRESSURE: 35900 0 0 0 0 0 0 0 0 0 PRESSAVG: 35900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35900 0 0 0 0 0 0 0 0 0 ENERGY: 35900 1534.3995 2299.6678 2817.1237 216.3192 -25.6107 -881.6674 0.0000 7071.9396 3976.3105 17008.4822 297.6970 13032.1717 17039.0572 298.1807 PRESSURE: 36000 0 0 0 0 0 0 0 0 0 GPRESSURE: 36000 0 0 0 0 0 0 0 0 0 PRESSAVG: 36000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36000 0 0 0 0 0 0 0 0 0 TIMING: 36000 CPU: 105.327, 0.00174165/step Wall: 105.327, 0.00174165/step, 0.0311562 hours remaining, 132.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 1531.5340 2363.7099 2809.2659 209.9298 -24.6503 -896.9808 0.0000 7075.3410 3977.7195 17045.8690 297.8025 13068.1495 17077.8410 300.4373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36100 0 0 0 0 0 0 0 0 0 GPRESSURE: 36100 0 0 0 0 0 0 0 0 0 PRESSAVG: 36100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36100 0 0 0 0 0 0 0 0 0 ENERGY: 36100 1539.2481 2335.2040 2803.0286 208.1836 -25.8594 -910.1441 0.0000 7079.2133 4019.9965 17048.8707 300.9677 13028.8742 17077.9163 300.0114 PRESSURE: 36200 0 0 0 0 0 0 0 0 0 GPRESSURE: 36200 0 0 0 0 0 0 0 0 0 PRESSAVG: 36200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36200 0 0 0 0 0 0 0 0 0 ENERGY: 36200 1553.2548 2254.9593 2804.9822 203.3061 -25.5678 -892.6808 0.0000 7074.3353 4051.7719 17024.3609 303.3466 12972.5890 17056.7590 298.8858 LDB: ============= START OF LOAD BALANCING ============== 106.725 LDB: ============== END OF LOAD BALANCING =============== 106.725 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 106.725 PRESSURE: 36300 0 0 0 0 0 0 0 0 0 GPRESSURE: 36300 0 0 0 0 0 0 0 0 0 PRESSAVG: 36300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36300 0 0 0 0 0 0 0 0 0 ENERGY: 36300 1540.3623 2292.7311 2799.9560 211.9496 -25.9538 -889.4640 0.0000 7077.8293 4078.6804 17086.0910 305.3612 13007.4106 17120.9682 300.5069 LDB: ============= START OF LOAD BALANCING ============== 106.907 LDB: Largest compute 1187 load 0.007127 is 4.6% of average load 0.153541 LDB: Average compute 0.000366 is 0.2% of average load 0.153541 LDB: TIME 106.907 LOAD: AVG 0.153541 MAX 0.179838 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 132.367 MB LDB: TIME 106.907 LOAD: AVG 0.153541 MAX 0.179838 PROXIES: TOTAL 94 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.367 MB LDB: TIME 106.907 LOAD: AVG 0.153541 MAX 0.155759 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.367 MB LDB: ============== END OF LOAD BALANCING =============== 106.908 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 106.908 PRESSURE: 36400 0 0 0 0 0 0 0 0 0 GPRESSURE: 36400 0 0 0 0 0 0 0 0 0 PRESSAVG: 36400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36400 0 0 0 0 0 0 0 0 0 ENERGY: 36400 1611.4325 2336.4334 2804.7972 199.9106 -26.2778 -883.5095 0.0000 7079.7317 3968.1678 17090.6860 297.0874 13122.5182 17120.3172 301.8320 PRESSURE: 36500 0 0 0 0 0 0 0 0 0 GPRESSURE: 36500 0 0 0 0 0 0 0 0 0 PRESSAVG: 36500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36500 0 0 0 0 0 0 0 0 0 ENERGY: 36500 1546.7934 2309.7278 2818.1370 198.8392 -26.9600 -907.5620 0.0000 7085.4305 4062.6960 17087.1019 304.1645 13024.4059 17119.2032 302.5467 PRESSURE: 36600 0 0 0 0 0 0 0 0 0 GPRESSURE: 36600 0 0 0 0 0 0 0 0 0 PRESSAVG: 36600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36600 0 0 0 0 0 0 0 0 0 ENERGY: 36600 1553.7511 2312.5022 2835.5448 220.7562 -26.2610 -889.2683 0.0000 7085.4936 3932.6352 17025.1539 294.4271 13092.5187 17054.2399 300.1767 PRESSURE: 36700 0 0 0 0 0 0 0 0 0 GPRESSURE: 36700 0 0 0 0 0 0 0 0 0 PRESSAVG: 36700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36700 0 0 0 0 0 0 0 0 0 ENERGY: 36700 1576.0468 2289.3776 2772.0361 222.6156 -26.5560 -916.7388 0.0000 7089.4769 4019.6280 17025.8863 300.9401 13006.2583 17057.3411 300.7774 PRESSURE: 36800 0 0 0 0 0 0 0 0 0 GPRESSURE: 36800 0 0 0 0 0 0 0 0 0 PRESSAVG: 36800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36800 0 0 0 0 0 0 0 0 0 ENERGY: 36800 1564.6023 2228.3607 2788.3236 211.8313 -26.2181 -873.9594 0.0000 7081.6954 4016.9844 16991.6202 300.7422 12974.6358 17024.5247 299.2251 PRESSURE: 36900 0 0 0 0 0 0 0 0 0 GPRESSURE: 36900 0 0 0 0 0 0 0 0 0 PRESSAVG: 36900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36900 0 0 0 0 0 0 0 0 0 ENERGY: 36900 1565.5084 2287.6493 2833.7852 217.4946 -25.3773 -909.9525 0.0000 7086.1337 3966.3575 17021.5989 296.9519 13055.2414 17051.8898 300.4652 PRESSURE: 37000 0 0 0 0 0 0 0 0 0 GPRESSURE: 37000 0 0 0 0 0 0 0 0 0 PRESSAVG: 37000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37000 0 0 0 0 0 0 0 0 0 TIMING: 37000 CPU: 107.08, 0.00175279/step Wall: 107.08, 0.00175279/step, 0.0308686 hours remaining, 132.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37000 1584.0946 2290.5946 2823.6095 220.4966 -24.6929 -937.5532 0.0000 7085.5636 4004.7202 17046.8331 299.8240 13042.1129 17080.7773 299.0791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37100 0 0 0 0 0 0 0 0 0 GPRESSURE: 37100 0 0 0 0 0 0 0 0 0 PRESSAVG: 37100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37100 0 0 0 0 0 0 0 0 0 ENERGY: 37100 1541.4855 2273.5768 2824.4258 216.7126 -25.0475 -904.8776 0.0000 7085.5103 4054.3105 17066.0965 303.5367 13011.7860 17100.7526 300.6158 PRESSURE: 37200 0 0 0 0 0 0 0 0 0 GPRESSURE: 37200 0 0 0 0 0 0 0 0 0 PRESSAVG: 37200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37200 0 0 0 0 0 0 0 0 0 ENERGY: 37200 1575.5844 2265.2337 2815.3431 216.1941 -25.4872 -897.2204 0.0000 7075.7958 3965.2764 16990.7199 296.8709 13025.4435 17022.7289 299.8176 PRESSURE: 37300 0 0 0 0 0 0 0 0 0 GPRESSURE: 37300 0 0 0 0 0 0 0 0 0 PRESSAVG: 37300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37300 0 0 0 0 0 0 0 0 0 ENERGY: 37300 1604.7044 2250.6613 2838.0922 215.7763 -25.2739 -944.5907 0.0000 7081.2211 3968.5714 16989.1621 297.1176 13020.5906 17021.0247 298.2483 PRESSURE: 37400 0 0 0 0 0 0 0 0 0 GPRESSURE: 37400 0 0 0 0 0 0 0 0 0 PRESSAVG: 37400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37400 0 0 0 0 0 0 0 0 0 ENERGY: 37400 1552.1387 2348.2626 2831.9122 214.6066 -26.0072 -896.2575 0.0000 7077.5245 3944.8800 17047.0600 295.3439 13102.1800 17077.6027 298.6380 PRESSURE: 37500 0 0 0 0 0 0 0 0 0 GPRESSURE: 37500 0 0 0 0 0 0 0 0 0 PRESSAVG: 37500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37500 0 0 0 0 0 0 0 0 0 ENERGY: 37500 1524.0232 2334.8881 2813.0212 208.8710 -25.8192 -924.6006 0.0000 7080.6033 4010.2290 17021.2160 300.2364 13010.9870 17057.1176 300.5391 PRESSURE: 37600 0 0 0 0 0 0 0 0 0 GPRESSURE: 37600 0 0 0 0 0 0 0 0 0 PRESSAVG: 37600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37600 0 0 0 0 0 0 0 0 0 ENERGY: 37600 1593.0626 2311.1314 2792.3946 209.0691 -24.9953 -961.9160 0.0000 7084.6762 4046.8508 17050.2735 302.9782 13003.4227 17079.1436 301.1333 PRESSURE: 37700 0 0 0 0 0 0 0 0 0 GPRESSURE: 37700 0 0 0 0 0 0 0 0 0 PRESSAVG: 37700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37700 0 0 0 0 0 0 0 0 0 ENERGY: 37700 1471.7251 2313.2075 2821.1087 212.8152 -26.0734 -899.8093 0.0000 7081.0395 4070.6903 17044.7036 304.7630 12974.0133 17078.1902 301.6366 PRESSURE: 37800 0 0 0 0 0 0 0 0 0 GPRESSURE: 37800 0 0 0 0 0 0 0 0 0 PRESSAVG: 37800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37800 0 0 0 0 0 0 0 0 0 ENERGY: 37800 1524.7805 2279.2911 2829.0790 219.1008 -25.9738 -883.1534 0.0000 7086.4357 4033.4601 17063.0200 301.9757 13029.5599 17099.1187 301.9078 PRESSURE: 37900 0 0 0 0 0 0 0 0 0 GPRESSURE: 37900 0 0 0 0 0 0 0 0 0 PRESSAVG: 37900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37900 0 0 0 0 0 0 0 0 0 ENERGY: 37900 1574.9536 2266.0305 2772.7477 211.9460 -26.3826 -959.2623 0.0000 7091.6648 4134.4860 17066.1838 309.5392 12931.6978 17097.7375 302.1765 PRESSURE: 38000 0 0 0 0 0 0 0 0 0 GPRESSURE: 38000 0 0 0 0 0 0 0 0 0 PRESSAVG: 38000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38000 0 0 0 0 0 0 0 0 0 TIMING: 38000 CPU: 108.83, 0.00174947/step Wall: 108.83, 0.00174947/step, 0.0303241 hours remaining, 132.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 1569.6262 2324.9640 2782.7626 210.7313 -26.2419 -944.6310 0.0000 7081.2932 4031.7555 17030.2600 301.8480 12998.5045 17064.9386 302.5405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38100 0 0 0 0 0 0 0 0 0 GPRESSURE: 38100 0 0 0 0 0 0 0 0 0 PRESSAVG: 38100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38100 0 0 0 0 0 0 0 0 0 ENERGY: 38100 1495.2327 2349.6258 2825.0823 221.2026 -26.2617 -928.0864 0.0000 7082.6362 4047.4663 17066.8978 303.0243 13019.4315 17096.9493 302.5384 PRESSURE: 38200 0 0 0 0 0 0 0 0 0 GPRESSURE: 38200 0 0 0 0 0 0 0 0 0 PRESSAVG: 38200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38200 0 0 0 0 0 0 0 0 0 ENERGY: 38200 1610.1687 2368.0540 2832.5236 185.5024 -25.1616 -904.3546 0.0000 7083.9006 4002.8120 17153.4451 299.6811 13150.6332 17181.5684 303.7944 PRESSURE: 38300 0 0 0 0 0 0 0 0 0 GPRESSURE: 38300 0 0 0 0 0 0 0 0 0 PRESSAVG: 38300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38300 0 0 0 0 0 0 0 0 0 ENERGY: 38300 1618.9207 2340.1108 2813.6132 212.4925 -24.8610 -910.8316 0.0000 7076.4855 3998.8090 17124.7393 299.3814 13125.9303 17156.2750 305.2191 PRESSURE: 38400 0 0 0 0 0 0 0 0 0 GPRESSURE: 38400 0 0 0 0 0 0 0 0 0 PRESSAVG: 38400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38400 0 0 0 0 0 0 0 0 0 ENERGY: 38400 1550.7065 2334.9005 2820.8536 208.2971 -25.3773 -933.1624 0.0000 7082.8828 3983.9480 17023.0489 298.2688 13039.1009 17058.8308 301.8837 PRESSURE: 38500 0 0 0 0 0 0 0 0 0 GPRESSURE: 38500 0 0 0 0 0 0 0 0 0 PRESSAVG: 38500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38500 0 0 0 0 0 0 0 0 0 ENERGY: 38500 1537.6094 2338.7245 2820.8550 207.2892 -24.7259 -950.5136 0.0000 7078.6204 4007.0205 17014.8794 299.9962 13007.8589 17049.5902 299.9638 PRESSURE: 38600 0 0 0 0 0 0 0 0 0 GPRESSURE: 38600 0 0 0 0 0 0 0 0 0 PRESSAVG: 38600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38600 0 0 0 0 0 0 0 0 0 ENERGY: 38600 1592.2237 2335.2302 2821.9099 225.4820 -23.7496 -943.3791 0.0000 7078.6177 4008.4691 17094.8038 300.1046 13086.3347 17127.0826 301.6663 PRESSURE: 38700 0 0 0 0 0 0 0 0 0 GPRESSURE: 38700 0 0 0 0 0 0 0 0 0 PRESSAVG: 38700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38700 0 0 0 0 0 0 0 0 0 ENERGY: 38700 1587.4389 2288.3623 2796.8540 206.7659 -23.6690 -901.9985 0.0000 7075.3065 3968.1006 16997.1608 297.0824 13029.0602 17026.9704 301.4448 PRESSURE: 38800 0 0 0 0 0 0 0 0 0 GPRESSURE: 38800 0 0 0 0 0 0 0 0 0 PRESSAVG: 38800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38800 0 0 0 0 0 0 0 0 0 ENERGY: 38800 1565.5208 2325.7415 2817.5315 221.4384 -23.9050 -938.8364 0.0000 7074.4809 3990.8172 17032.7889 298.7831 13041.9717 17067.5813 299.3688 PRESSURE: 38900 0 0 0 0 0 0 0 0 0 GPRESSURE: 38900 0 0 0 0 0 0 0 0 0 PRESSAVG: 38900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38900 0 0 0 0 0 0 0 0 0 ENERGY: 38900 1543.5408 2347.8507 2780.2268 203.9445 -25.2250 -914.0432 0.0000 7075.9469 4050.7907 17063.0322 303.2732 13012.2414 17097.6345 301.5928 PRESSURE: 39000 0 0 0 0 0 0 0 0 0 GPRESSURE: 39000 0 0 0 0 0 0 0 0 0 PRESSAVG: 39000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39000 0 0 0 0 0 0 0 0 0 TIMING: 39000 CPU: 110.648, 0.00181818/step Wall: 110.648, 0.00181818/step, 0.0310101 hours remaining, 132.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39000 1450.0092 2332.3292 2797.5803 224.9542 -25.0603 -916.9783 0.0000 7074.5727 4102.2074 17039.6145 307.1226 12937.4070 17075.1120 302.8056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39100 0 0 0 0 0 0 0 0 0 GPRESSURE: 39100 0 0 0 0 0 0 0 0 0 PRESSAVG: 39100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39100 0 0 0 0 0 0 0 0 0 ENERGY: 39100 1563.8798 2309.9214 2804.5091 212.8316 -26.1004 -920.0131 0.0000 7069.3483 4083.2668 17097.6435 305.7046 13014.3767 17126.7187 302.3835 PRESSURE: 39200 0 0 0 0 0 0 0 0 0 GPRESSURE: 39200 0 0 0 0 0 0 0 0 0 PRESSAVG: 39200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39200 0 0 0 0 0 0 0 0 0 ENERGY: 39200 1508.8584 2388.3388 2792.8625 214.4527 -26.7387 -915.6354 0.0000 7070.4965 4026.7144 17059.3492 301.4706 13032.6348 17091.7905 302.7031 PRESSURE: 39300 0 0 0 0 0 0 0 0 0 GPRESSURE: 39300 0 0 0 0 0 0 0 0 0 PRESSAVG: 39300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39300 0 0 0 0 0 0 0 0 0 ENERGY: 39300 1547.2786 2326.0240 2781.3405 210.3751 -26.1985 -908.7716 0.0000 7074.6424 3992.7561 16997.4465 298.9283 13004.6904 17029.7689 301.4182 PRESSURE: 39400 0 0 0 0 0 0 0 0 0 GPRESSURE: 39400 0 0 0 0 0 0 0 0 0 PRESSAVG: 39400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39400 0 0 0 0 0 0 0 0 0 ENERGY: 39400 1570.1649 2323.3424 2745.4820 219.9271 -27.1500 -981.9045 0.0000 7066.6189 3985.7580 16902.2387 298.4043 12916.4807 16934.7579 298.7934 PRESSURE: 39500 0 0 0 0 0 0 0 0 0 GPRESSURE: 39500 0 0 0 0 0 0 0 0 0 PRESSAVG: 39500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39500 0 0 0 0 0 0 0 0 0 ENERGY: 39500 1576.9558 2340.6383 2739.5972 223.8759 -27.0558 -914.4958 0.0000 7068.4676 3892.9568 16900.9400 291.4565 13007.9832 16931.6783 297.4968 PRESSURE: 39600 0 0 0 0 0 0 0 0 0 GPRESSURE: 39600 0 0 0 0 0 0 0 0 0 PRESSAVG: 39600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39600 0 0 0 0 0 0 0 0 0 ENERGY: 39600 1573.0497 2292.0389 2771.5959 208.3796 -27.4875 -939.4299 0.0000 7075.6523 3994.8640 16948.6629 299.0861 12953.7990 16981.8688 296.8048 PRESSURE: 39700 0 0 0 0 0 0 0 0 0 GPRESSURE: 39700 0 0 0 0 0 0 0 0 0 PRESSAVG: 39700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39700 0 0 0 0 0 0 0 0 0 ENERGY: 39700 1555.1876 2310.4123 2765.1073 212.8259 -26.9902 -905.9691 0.0000 7074.4404 3979.3133 16964.3276 297.9218 12985.0142 16999.2517 298.7749 PRESSURE: 39800 0 0 0 0 0 0 0 0 0 GPRESSURE: 39800 0 0 0 0 0 0 0 0 0 PRESSAVG: 39800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39800 0 0 0 0 0 0 0 0 0 ENERGY: 39800 1571.7374 2325.8197 2782.5896 202.0656 -25.9793 -936.8977 0.0000 7073.6213 3968.1610 16961.1176 297.0869 12992.9565 16994.0330 298.8862 PRESSURE: 39900 0 0 0 0 0 0 0 0 0 GPRESSURE: 39900 0 0 0 0 0 0 0 0 0 PRESSAVG: 39900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39900 0 0 0 0 0 0 0 0 0 ENERGY: 39900 1562.9675 2341.6091 2806.5699 206.9125 -25.3836 -944.6601 0.0000 7074.1489 4038.0583 17060.2225 302.3199 13022.1642 17090.3990 300.6614 PRESSURE: 40000 0 0 0 0 0 0 0 0 0 GPRESSURE: 40000 0 0 0 0 0 0 0 0 0 PRESSAVG: 40000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40000 0 0 0 0 0 0 0 0 0 TIMING: 40000 CPU: 112.434, 0.00178665/step Wall: 112.434, 0.00178665/step, 0.029976 hours remaining, 132.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 1531.6875 2320.2928 2798.2086 212.6369 -25.2698 -909.6308 0.0000 7086.6272 4077.2824 17091.8348 305.2565 13014.5524 17122.0563 303.3990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40100 0 0 0 0 0 0 0 0 0 GPRESSURE: 40100 0 0 0 0 0 0 0 0 0 PRESSAVG: 40100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40100 0 0 0 0 0 0 0 0 0 ENERGY: 40100 1552.2679 2314.1423 2787.6732 219.7387 -25.4851 -910.8048 0.0000 7076.3967 4009.4229 17023.3520 300.1761 13013.9291 17058.6340 301.0183 PRESSURE: 40200 0 0 0 0 0 0 0 0 0 GPRESSURE: 40200 0 0 0 0 0 0 0 0 0 PRESSAVG: 40200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40200 0 0 0 0 0 0 0 0 0 ENERGY: 40200 1547.8379 2326.8015 2780.2153 202.3326 -25.8086 -881.8604 0.0000 7071.7689 4022.4028 17043.6899 301.1478 13021.2871 17077.7083 302.0175 LDB: ============= START OF LOAD BALANCING ============== 113.827 LDB: ============== END OF LOAD BALANCING =============== 113.827 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 113.827 PRESSURE: 40300 0 0 0 0 0 0 0 0 0 GPRESSURE: 40300 0 0 0 0 0 0 0 0 0 PRESSAVG: 40300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40300 0 0 0 0 0 0 0 0 0 ENERGY: 40300 1604.7004 2336.3940 2782.2259 203.1722 -26.5558 -967.6744 0.0000 7074.2083 4014.5736 17021.0441 300.5617 13006.4705 17052.0129 300.8055 LDB: ============= START OF LOAD BALANCING ============== 114.006 LDB: Largest compute 1187 load 0.007605 is 4.9% of average load 0.155858 LDB: Average compute 0.000370 is 0.2% of average load 0.155858 LDB: TIME 114.006 LOAD: AVG 0.155858 MAX 0.165767 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 132.371 MB LDB: TIME 114.006 LOAD: AVG 0.155858 MAX 0.165767 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.371 MB LDB: TIME 114.008 LOAD: AVG 0.155858 MAX 0.158344 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.371 MB LDB: ============== END OF LOAD BALANCING =============== 114.008 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 114.009 PRESSURE: 40400 0 0 0 0 0 0 0 0 0 GPRESSURE: 40400 0 0 0 0 0 0 0 0 0 PRESSAVG: 40400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40400 0 0 0 0 0 0 0 0 0 ENERGY: 40400 1515.9753 2365.3408 2773.2695 209.1849 -25.8961 -939.6592 0.0000 7072.2209 3949.6188 16920.0549 295.6987 12970.4362 16952.1143 300.5972 PRESSURE: 40500 0 0 0 0 0 0 0 0 0 GPRESSURE: 40500 0 0 0 0 0 0 0 0 0 PRESSAVG: 40500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40500 0 0 0 0 0 0 0 0 0 ENERGY: 40500 1559.2447 2343.1060 2801.0345 205.1739 -26.3276 -971.1510 0.0000 7076.8386 3920.4350 16908.3541 293.5137 12987.9191 16936.1036 296.2645 PRESSURE: 40600 0 0 0 0 0 0 0 0 0 GPRESSURE: 40600 0 0 0 0 0 0 0 0 0 PRESSAVG: 40600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40600 0 0 0 0 0 0 0 0 0 ENERGY: 40600 1529.8143 2348.7478 2773.6696 218.2063 -27.3240 -957.5586 0.0000 7072.9386 4002.6954 16961.1894 299.6724 12958.4941 16994.2196 298.2284 PRESSURE: 40700 0 0 0 0 0 0 0 0 0 GPRESSURE: 40700 0 0 0 0 0 0 0 0 0 PRESSAVG: 40700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40700 0 0 0 0 0 0 0 0 0 ENERGY: 40700 1565.4025 2283.0173 2767.3212 205.3804 -26.6154 -898.0253 0.0000 7068.2575 3980.7441 16945.4823 298.0289 12964.7381 16976.4690 298.3563 PRESSURE: 40800 0 0 0 0 0 0 0 0 0 GPRESSURE: 40800 0 0 0 0 0 0 0 0 0 PRESSAVG: 40800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40800 0 0 0 0 0 0 0 0 0 ENERGY: 40800 1581.9848 2311.9534 2781.4075 213.4168 -25.5086 -982.2972 0.0000 7070.4272 3977.3652 16928.7491 297.7760 12951.3839 16962.8318 297.0279 PRESSURE: 40900 0 0 0 0 0 0 0 0 0 GPRESSURE: 40900 0 0 0 0 0 0 0 0 0 PRESSAVG: 40900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40900 0 0 0 0 0 0 0 0 0 ENERGY: 40900 1556.6035 2317.6799 2773.8445 207.9025 -26.1294 -972.5400 0.0000 7081.1496 3958.2425 16896.7530 296.3443 12938.5105 16929.5297 297.1773 PRESSURE: 41000 0 0 0 0 0 0 0 0 0 GPRESSURE: 41000 0 0 0 0 0 0 0 0 0 PRESSAVG: 41000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41000 0 0 0 0 0 0 0 0 0 TIMING: 41000 CPU: 114.205, 0.00177053/step Wall: 114.205, 0.00177053/step, 0.0292137 hours remaining, 132.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41000 1494.9321 2321.2318 2782.1021 199.1947 -26.3328 -914.5594 0.0000 7080.8335 3926.6088 16864.0108 293.9760 12937.4020 16893.4809 295.9395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41100 0 0 0 0 0 0 0 0 0 GPRESSURE: 41100 0 0 0 0 0 0 0 0 0 PRESSAVG: 41100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41100 0 0 0 0 0 0 0 0 0 ENERGY: 41100 1534.0721 2384.6858 2814.9884 214.3140 -25.6889 -965.7001 0.0000 7075.8865 3892.2921 16924.8499 291.4068 13032.5578 16954.5573 295.9583 PRESSURE: 41200 0 0 0 0 0 0 0 0 0 GPRESSURE: 41200 0 0 0 0 0 0 0 0 0 PRESSAVG: 41200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41200 0 0 0 0 0 0 0 0 0 ENERGY: 41200 1509.2868 2297.8451 2795.3157 218.6860 -26.4109 -925.1738 0.0000 7078.5231 3986.1151 16934.1871 298.4311 12948.0720 16971.8404 296.5871 PRESSURE: 41300 0 0 0 0 0 0 0 0 0 GPRESSURE: 41300 0 0 0 0 0 0 0 0 0 PRESSAVG: 41300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41300 0 0 0 0 0 0 0 0 0 ENERGY: 41300 1550.9805 2304.6756 2767.8657 215.7348 -25.9158 -933.9313 0.0000 7076.8477 4015.6561 16971.9133 300.6427 12956.2572 17005.2212 298.5690 PRESSURE: 41400 0 0 0 0 0 0 0 0 0 GPRESSURE: 41400 0 0 0 0 0 0 0 0 0 PRESSAVG: 41400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41400 0 0 0 0 0 0 0 0 0 ENERGY: 41400 1525.3735 2320.7302 2793.7226 214.7519 -26.3742 -907.5457 0.0000 7074.1111 4021.8410 17016.6105 301.1058 12994.7695 17048.0589 300.4574 PRESSURE: 41500 0 0 0 0 0 0 0 0 0 GPRESSURE: 41500 0 0 0 0 0 0 0 0 0 PRESSAVG: 41500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41500 0 0 0 0 0 0 0 0 0 ENERGY: 41500 1577.5916 2323.7836 2833.2479 209.3027 -26.5179 -925.5856 0.0000 7088.2279 3913.9210 16993.9712 293.0261 13080.0502 17025.8711 298.2247 PRESSURE: 41600 0 0 0 0 0 0 0 0 0 GPRESSURE: 41600 0 0 0 0 0 0 0 0 0 PRESSAVG: 41600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41600 0 0 0 0 0 0 0 0 0 ENERGY: 41600 1521.6019 2278.1151 2794.6549 203.5751 -26.5490 -935.1611 0.0000 7082.7209 3979.5639 16898.5217 297.9406 12918.9578 16931.2538 296.0814 PRESSURE: 41700 0 0 0 0 0 0 0 0 0 GPRESSURE: 41700 0 0 0 0 0 0 0 0 0 PRESSAVG: 41700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41700 0 0 0 0 0 0 0 0 0 ENERGY: 41700 1526.9887 2248.8009 2798.0890 219.5649 -26.2206 -920.1519 0.0000 7083.0693 3975.3168 16905.4570 297.6226 12930.1403 16938.1332 295.5711 PRESSURE: 41800 0 0 0 0 0 0 0 0 0 GPRESSURE: 41800 0 0 0 0 0 0 0 0 0 PRESSAVG: 41800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41800 0 0 0 0 0 0 0 0 0 ENERGY: 41800 1568.2188 2326.0299 2773.2678 219.2173 -26.5810 -906.9100 0.0000 7084.2060 3914.3909 16951.8398 293.0612 13037.4489 16981.3705 298.2854 PRESSURE: 41900 0 0 0 0 0 0 0 0 0 GPRESSURE: 41900 0 0 0 0 0 0 0 0 0 PRESSAVG: 41900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41900 0 0 0 0 0 0 0 0 0 ENERGY: 41900 1560.8840 2310.1198 2780.6340 222.7379 -27.0757 -872.2037 0.0000 7085.9786 3977.4985 17038.5734 297.7860 13061.0749 17069.9409 299.6457 PRESSURE: 42000 0 0 0 0 0 0 0 0 0 GPRESSURE: 42000 0 0 0 0 0 0 0 0 0 PRESSAVG: 42000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42000 0 0 0 0 0 0 0 0 0 TIMING: 42000 CPU: 115.976, 0.00177079/step Wall: 115.976, 0.00177079/step, 0.0287261 hours remaining, 132.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 1496.6807 2350.2286 2789.6626 208.5328 -27.5438 -929.4371 0.0000 7087.8207 4055.4447 17031.3892 303.6216 12975.9445 17063.5336 301.9766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100 0 0 0 0 0 0 0 0 0 GPRESSURE: 42100 0 0 0 0 0 0 0 0 0 PRESSAVG: 42100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42100 0 0 0 0 0 0 0 0 0 ENERGY: 42100 1579.9640 2282.4398 2765.7414 226.4118 -27.6841 -955.6782 0.0000 7094.6530 3989.9204 16955.7682 298.7160 12965.8478 16992.4843 299.3719 PRESSURE: 42200 0 0 0 0 0 0 0 0 0 GPRESSURE: 42200 0 0 0 0 0 0 0 0 0 PRESSAVG: 42200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42200 0 0 0 0 0 0 0 0 0 ENERGY: 42200 1600.6131 2238.4654 2775.6617 209.8258 -28.4560 -890.0676 0.0000 7085.0811 3991.9809 16983.1045 298.8702 12991.1236 17014.7585 300.3490 PRESSURE: 42300 0 0 0 0 0 0 0 0 0 GPRESSURE: 42300 0 0 0 0 0 0 0 0 0 PRESSAVG: 42300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42300 0 0 0 0 0 0 0 0 0 ENERGY: 42300 1556.1155 2375.4284 2796.2540 211.0350 -27.7260 -929.7931 0.0000 7080.9995 3910.1732 16972.4866 292.7455 13062.3134 17001.2801 298.5944 PRESSURE: 42400 0 0 0 0 0 0 0 0 0 GPRESSURE: 42400 0 0 0 0 0 0 0 0 0 PRESSAVG: 42400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42400 0 0 0 0 0 0 0 0 0 ENERGY: 42400 1560.4223 2319.3101 2796.8306 214.6207 -27.3579 -917.1000 0.0000 7071.2479 4058.0839 17076.0577 303.8192 13017.9738 17112.9836 300.6067 PRESSURE: 42500 0 0 0 0 0 0 0 0 0 GPRESSURE: 42500 0 0 0 0 0 0 0 0 0 PRESSAVG: 42500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42500 0 0 0 0 0 0 0 0 0 ENERGY: 42500 1562.9142 2296.7318 2780.9263 216.5417 -28.6485 -885.6452 0.0000 7059.1546 4041.0126 17042.9875 302.5411 13001.9749 17079.3372 302.1778 PRESSURE: 42600 0 0 0 0 0 0 0 0 0 GPRESSURE: 42600 0 0 0 0 0 0 0 0 0 PRESSAVG: 42600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42600 0 0 0 0 0 0 0 0 0 ENERGY: 42600 1564.2046 2304.2972 2799.7889 205.8525 -27.2781 -892.1191 0.0000 7069.3522 3994.9195 17019.0178 299.0902 13024.0983 17050.7369 301.6797 PRESSURE: 42700 0 0 0 0 0 0 0 0 0 GPRESSURE: 42700 0 0 0 0 0 0 0 0 0 PRESSAVG: 42700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42700 0 0 0 0 0 0 0 0 0 ENERGY: 42700 1542.1859 2301.3802 2785.6363 213.5609 -26.6802 -920.5224 0.0000 7069.7563 4031.9083 16997.2254 301.8595 12965.3170 17030.4715 300.2717 PRESSURE: 42800 0 0 0 0 0 0 0 0 0 GPRESSURE: 42800 0 0 0 0 0 0 0 0 0 PRESSAVG: 42800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42800 0 0 0 0 0 0 0 0 0 ENERGY: 42800 1536.4586 2287.9788 2778.7567 212.1872 -27.1356 -924.8103 0.0000 7069.4635 4005.6999 16938.5989 299.8973 12932.8989 16976.5059 298.1550 PRESSURE: 42900 0 0 0 0 0 0 0 0 0 GPRESSURE: 42900 0 0 0 0 0 0 0 0 0 PRESSAVG: 42900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42900 0 0 0 0 0 0 0 0 0 ENERGY: 42900 1533.1337 2258.5919 2788.4505 218.6196 -26.9022 -934.3720 0.0000 7076.1016 4005.0885 16918.7116 299.8515 12913.6231 16948.7136 297.6766 PRESSURE: 43000 0 0 0 0 0 0 0 0 0 GPRESSURE: 43000 0 0 0 0 0 0 0 0 0 PRESSAVG: 43000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43000 0 0 0 0 0 0 0 0 0 TIMING: 43000 CPU: 117.733, 0.00175685/step Wall: 117.733, 0.00175685/step, 0.028012 hours remaining, 132.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43000 1520.9466 2278.7149 2778.2582 222.2353 -27.9618 -882.0380 0.0000 7065.0702 3975.3500 16930.5753 297.6251 12955.2253 16963.8713 297.9767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43100 0 0 0 0 0 0 0 0 0 GPRESSURE: 43100 0 0 0 0 0 0 0 0 0 PRESSAVG: 43100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43100 0 0 0 0 0 0 0 0 0 ENERGY: 43100 1528.0548 2320.6285 2789.9583 210.7467 -27.4695 -925.6863 0.0000 7071.4684 3982.6713 16950.3721 298.1732 12967.7008 16987.7116 297.8344 PRESSURE: 43200 0 0 0 0 0 0 0 0 0 GPRESSURE: 43200 0 0 0 0 0 0 0 0 0 PRESSAVG: 43200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43200 0 0 0 0 0 0 0 0 0 ENERGY: 43200 1576.0627 2293.5355 2780.9755 215.8505 -26.9969 -948.5394 0.0000 7071.9160 4014.0384 16976.8422 300.5216 12962.8038 17008.8216 297.8313 PRESSURE: 43300 0 0 0 0 0 0 0 0 0 GPRESSURE: 43300 0 0 0 0 0 0 0 0 0 PRESSAVG: 43300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43300 0 0 0 0 0 0 0 0 0 ENERGY: 43300 1528.6872 2287.7135 2793.4174 213.9408 -26.8124 -895.8066 0.0000 7074.8923 4060.4670 17036.4991 303.9976 12976.0321 17069.5852 301.5133 PRESSURE: 43400 0 0 0 0 0 0 0 0 0 GPRESSURE: 43400 0 0 0 0 0 0 0 0 0 PRESSAVG: 43400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43400 0 0 0 0 0 0 0 0 0 ENERGY: 43400 1547.2640 2345.5743 2750.2295 213.0836 -27.3285 -928.3605 0.0000 7081.6090 3995.9585 16978.0300 299.1680 12982.0715 17006.9776 301.7381 PRESSURE: 43500 0 0 0 0 0 0 0 0 0 GPRESSURE: 43500 0 0 0 0 0 0 0 0 0 PRESSAVG: 43500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43500 0 0 0 0 0 0 0 0 0 ENERGY: 43500 1518.4637 2295.7013 2797.1955 200.0110 -26.8449 -902.4101 0.0000 7084.5531 3988.1626 16954.8323 298.5843 12966.6697 16986.9590 297.9342 PRESSURE: 43600 0 0 0 0 0 0 0 0 0 GPRESSURE: 43600 0 0 0 0 0 0 0 0 0 PRESSAVG: 43600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43600 0 0 0 0 0 0 0 0 0 ENERGY: 43600 1506.0167 2268.9226 2788.1842 210.8946 -26.1531 -873.7733 0.0000 7076.6078 3988.0382 16938.7378 298.5750 12950.6996 16969.8524 298.0465 PRESSURE: 43700 0 0 0 0 0 0 0 0 0 GPRESSURE: 43700 0 0 0 0 0 0 0 0 0 PRESSAVG: 43700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43700 0 0 0 0 0 0 0 0 0 ENERGY: 43700 1536.4584 2285.5480 2798.3365 235.4830 -25.9427 -934.6351 0.0000 7080.3435 3953.8161 16929.4078 296.0129 12975.5918 16960.8444 296.4757 PRESSURE: 43800 0 0 0 0 0 0 0 0 0 GPRESSURE: 43800 0 0 0 0 0 0 0 0 0 PRESSAVG: 43800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43800 0 0 0 0 0 0 0 0 0 ENERGY: 43800 1558.3999 2266.0407 2765.8332 205.1931 -26.5275 -901.4275 0.0000 7072.1179 3902.6295 16842.2593 292.1807 12939.6297 16871.2187 295.7484 PRESSURE: 43900 0 0 0 0 0 0 0 0 0 GPRESSURE: 43900 0 0 0 0 0 0 0 0 0 PRESSAVG: 43900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43900 0 0 0 0 0 0 0 0 0 ENERGY: 43900 1565.7511 2313.1278 2771.6582 201.4385 -25.7343 -932.2783 0.0000 7072.5902 3869.9605 16836.5137 289.7348 12966.5532 16866.8801 292.8647 PRESSURE: 44000 0 0 0 0 0 0 0 0 0 GPRESSURE: 44000 0 0 0 0 0 0 0 0 0 PRESSAVG: 44000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44000 0 0 0 0 0 0 0 0 0 TIMING: 44000 CPU: 119.47, 0.00173765/step Wall: 119.47, 0.00173765/step, 0.0272231 hours remaining, 132.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 1511.1070 2298.5881 2752.7027 201.3943 -26.3452 -921.6787 0.0000 7075.6550 3952.0943 16843.5175 295.8840 12891.4232 16879.2918 294.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44100 0 0 0 0 0 0 0 0 0 GPRESSURE: 44100 0 0 0 0 0 0 0 0 0 PRESSAVG: 44100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44100 0 0 0 0 0 0 0 0 0 ENERGY: 44100 1489.7211 2334.1216 2784.8462 201.7107 -27.8767 -925.3473 0.0000 7079.2475 3951.4222 16887.8453 295.8337 12936.4231 16915.8864 294.6506 PRESSURE: 44200 0 0 0 0 0 0 0 0 0 GPRESSURE: 44200 0 0 0 0 0 0 0 0 0 PRESSAVG: 44200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44200 0 0 0 0 0 0 0 0 0 ENERGY: 44200 1507.2147 2286.8597 2795.6080 212.0542 -27.6486 -919.8379 0.0000 7084.6000 3961.8752 16900.7253 296.6163 12938.8501 16932.6027 295.7982 LDB: ============= START OF LOAD BALANCING ============== 120.872 LDB: ============== END OF LOAD BALANCING =============== 120.872 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 120.872 PRESSURE: 44300 0 0 0 0 0 0 0 0 0 GPRESSURE: 44300 0 0 0 0 0 0 0 0 0 PRESSAVG: 44300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44300 0 0 0 0 0 0 0 0 0 ENERGY: 44300 1585.0775 2305.7284 2756.2253 224.0002 -26.4581 -952.1567 0.0000 7086.3538 3961.6416 16940.4119 296.5988 12978.7704 16967.9119 297.0264 LDB: ============= START OF LOAD BALANCING ============== 121.062 LDB: Largest compute 1187 load 0.007446 is 4.7% of average load 0.159428 LDB: Average compute 0.000383 is 0.2% of average load 0.159428 LDB: TIME 121.062 LOAD: AVG 0.159428 MAX 0.172384 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 132.375 MB LDB: TIME 121.062 LOAD: AVG 0.159428 MAX 0.172384 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.375 MB LDB: TIME 121.062 LOAD: AVG 0.159428 MAX 0.162113 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.375 MB LDB: ============== END OF LOAD BALANCING =============== 121.063 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 121.063 PRESSURE: 44400 0 0 0 0 0 0 0 0 0 GPRESSURE: 44400 0 0 0 0 0 0 0 0 0 PRESSAVG: 44400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44400 0 0 0 0 0 0 0 0 0 ENERGY: 44400 1520.5417 2242.0466 2810.7773 195.7851 -26.3051 -916.2788 0.0000 7081.3290 3993.8163 16901.7122 299.0076 12907.8958 16935.1215 298.2027 PRESSURE: 44500 0 0 0 0 0 0 0 0 0 GPRESSURE: 44500 0 0 0 0 0 0 0 0 0 PRESSAVG: 44500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44500 0 0 0 0 0 0 0 0 0 ENERGY: 44500 1562.7087 2282.8161 2778.2060 205.6975 -26.2117 -945.6315 0.0000 7082.3108 3982.4598 16922.3558 298.1574 12939.8960 16957.0867 297.8100 PRESSURE: 44600 0 0 0 0 0 0 0 0 0 GPRESSURE: 44600 0 0 0 0 0 0 0 0 0 PRESSAVG: 44600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44600 0 0 0 0 0 0 0 0 0 ENERGY: 44600 1581.4828 2282.6168 2775.4780 213.2458 -26.6505 -951.5435 0.0000 7073.5726 3929.5747 16877.7765 294.1980 12948.2018 16911.5578 296.4255 PRESSURE: 44700 0 0 0 0 0 0 0 0 0 GPRESSURE: 44700 0 0 0 0 0 0 0 0 0 PRESSAVG: 44700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44700 0 0 0 0 0 0 0 0 0 ENERGY: 44700 1543.7728 2305.9349 2777.6667 232.9772 -26.9792 -921.8536 0.0000 7075.1528 3893.5223 16880.1938 291.4989 12986.6715 16914.0485 296.2962 PRESSURE: 44800 0 0 0 0 0 0 0 0 0 GPRESSURE: 44800 0 0 0 0 0 0 0 0 0 PRESSAVG: 44800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44800 0 0 0 0 0 0 0 0 0 ENERGY: 44800 1551.9495 2282.7320 2774.5480 204.9799 -27.1594 -919.0726 0.0000 7074.0407 3877.9736 16819.9918 290.3348 12942.0182 16846.6046 293.9361 PRESSURE: 44900 0 0 0 0 0 0 0 0 0 GPRESSURE: 44900 0 0 0 0 0 0 0 0 0 PRESSAVG: 44900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44900 0 0 0 0 0 0 0 0 0 ENERGY: 44900 1583.1605 2288.4809 2769.1900 204.4306 -26.7715 -935.7342 0.0000 7087.1082 3941.8395 16911.7040 295.1162 12969.8645 16947.6944 295.4796 PRESSURE: 45000 0 0 0 0 0 0 0 0 0 GPRESSURE: 45000 0 0 0 0 0 0 0 0 0 PRESSAVG: 45000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45000 0 0 0 0 0 0 0 0 0 TIMING: 45000 CPU: 121.347, 0.00187694/step Wall: 121.347, 0.00187694/step, 0.028884 hours remaining, 132.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45000 1534.6839 2283.8682 2792.4227 213.1917 -25.9160 -938.2326 0.0000 7083.3811 3998.9157 16942.3148 299.3894 12943.3991 16976.0308 298.3028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45100 0 0 0 0 0 0 0 0 0 GPRESSURE: 45100 0 0 0 0 0 0 0 0 0 PRESSAVG: 45100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45100 0 0 0 0 0 0 0 0 0 ENERGY: 45100 1567.5414 2292.6053 2822.0599 213.4960 -26.3168 -888.8446 0.0000 7076.5893 3896.4137 16953.5442 291.7153 13057.1305 16983.4129 298.1499 PRESSURE: 45200 0 0 0 0 0 0 0 0 0 GPRESSURE: 45200 0 0 0 0 0 0 0 0 0 PRESSAVG: 45200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45200 0 0 0 0 0 0 0 0 0 ENERGY: 45200 1549.9491 2310.0922 2773.1885 211.1892 -26.2851 -935.1225 0.0000 7086.8406 3987.3472 16957.1992 298.5233 12969.8521 16986.7124 297.4334 PRESSURE: 45300 0 0 0 0 0 0 0 0 0 GPRESSURE: 45300 0 0 0 0 0 0 0 0 0 PRESSAVG: 45300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45300 0 0 0 0 0 0 0 0 0 ENERGY: 45300 1596.4156 2252.2365 2793.1391 227.1211 -26.1656 -948.4570 0.0000 7094.9831 3945.1808 16934.4536 295.3664 12989.2728 16970.8106 298.3705 PRESSURE: 45400 0 0 0 0 0 0 0 0 0 GPRESSURE: 45400 0 0 0 0 0 0 0 0 0 PRESSAVG: 45400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45400 0 0 0 0 0 0 0 0 0 ENERGY: 45400 1612.2778 2251.3599 2810.4232 220.4189 -25.7763 -931.4317 0.0000 7087.3195 3931.4293 16956.0208 294.3369 13024.5914 16985.7486 297.8782 PRESSURE: 45500 0 0 0 0 0 0 0 0 0 GPRESSURE: 45500 0 0 0 0 0 0 0 0 0 PRESSAVG: 45500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45500 0 0 0 0 0 0 0 0 0 ENERGY: 45500 1536.0018 2284.0872 2777.5336 202.1449 -26.3326 -910.8360 0.0000 7076.3094 4041.3446 16980.2529 302.5660 12938.9083 17011.7846 298.7489 PRESSURE: 45600 0 0 0 0 0 0 0 0 0 GPRESSURE: 45600 0 0 0 0 0 0 0 0 0 PRESSAVG: 45600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45600 0 0 0 0 0 0 0 0 0 ENERGY: 45600 1518.6794 2216.3438 2775.8490 211.4950 -26.0197 -900.6519 0.0000 7076.0164 4055.6472 16927.3593 303.6368 12871.7121 16962.2305 298.4405 PRESSURE: 45700 0 0 0 0 0 0 0 0 0 GPRESSURE: 45700 0 0 0 0 0 0 0 0 0 PRESSAVG: 45700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45700 0 0 0 0 0 0 0 0 0 ENERGY: 45700 1595.7271 2198.6390 2814.5497 219.5118 -25.5528 -914.9234 0.0000 7072.9177 3999.3416 16960.2108 299.4213 12960.8692 16990.5746 298.7862 PRESSURE: 45800 0 0 0 0 0 0 0 0 0 GPRESSURE: 45800 0 0 0 0 0 0 0 0 0 PRESSAVG: 45800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45800 0 0 0 0 0 0 0 0 0 ENERGY: 45800 1513.3938 2297.4224 2794.5194 236.8187 -26.9834 -956.8625 0.0000 7072.5430 3924.5431 16855.3945 293.8213 12930.8514 16889.3868 296.4329 PRESSURE: 45900 0 0 0 0 0 0 0 0 0 GPRESSURE: 45900 0 0 0 0 0 0 0 0 0 PRESSAVG: 45900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45900 0 0 0 0 0 0 0 0 0 ENERGY: 45900 1530.0448 2261.1285 2776.6635 207.4871 -27.1692 -912.2413 0.0000 7080.9119 3938.7937 16855.6190 294.8882 12916.8253 16887.8007 295.1543 PRESSURE: 46000 0 0 0 0 0 0 0 0 0 GPRESSURE: 46000 0 0 0 0 0 0 0 0 0 PRESSAVG: 46000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46000 0 0 0 0 0 0 0 0 0 TIMING: 46000 CPU: 123.279, 0.00193184/step Wall: 123.279, 0.00193184/step, 0.0291922 hours remaining, 132.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 1530.1190 2304.5793 2789.4666 212.2874 -26.0870 -955.2582 0.0000 7073.8363 3902.7456 16831.6890 292.1894 12928.9433 16859.6620 294.0529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100 0 0 0 0 0 0 0 0 0 GPRESSURE: 46100 0 0 0 0 0 0 0 0 0 PRESSAVG: 46100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46100 0 0 0 0 0 0 0 0 0 ENERGY: 46100 1581.3822 2273.0656 2752.2723 215.9153 -26.7274 -938.3051 0.0000 7071.8805 3926.5080 16855.9913 293.9684 12929.4834 16887.3652 295.9536 PRESSURE: 46200 0 0 0 0 0 0 0 0 0 GPRESSURE: 46200 0 0 0 0 0 0 0 0 0 PRESSAVG: 46200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46200 0 0 0 0 0 0 0 0 0 ENERGY: 46200 1551.6665 2237.3895 2777.9823 208.2715 -26.1320 -964.4264 0.0000 7071.1432 3936.5441 16792.4388 294.7198 12855.8947 16822.0076 293.5764 PRESSURE: 46300 0 0 0 0 0 0 0 0 0 GPRESSURE: 46300 0 0 0 0 0 0 0 0 0 PRESSAVG: 46300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46300 0 0 0 0 0 0 0 0 0 ENERGY: 46300 1523.1629 2275.2962 2806.2109 214.0193 -26.6293 -965.3893 0.0000 7066.9770 3910.0027 16803.6504 292.7327 12893.6477 16834.2347 293.2174 PRESSURE: 46400 0 0 0 0 0 0 0 0 0 GPRESSURE: 46400 0 0 0 0 0 0 0 0 0 PRESSAVG: 46400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46400 0 0 0 0 0 0 0 0 0 ENERGY: 46400 1488.7886 2317.2634 2793.1759 202.8941 -26.7770 -928.4104 0.0000 7072.6252 3918.9203 16838.4801 293.4003 12919.5598 16866.9957 292.7529 PRESSURE: 46500 0 0 0 0 0 0 0 0 0 GPRESSURE: 46500 0 0 0 0 0 0 0 0 0 PRESSAVG: 46500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46500 0 0 0 0 0 0 0 0 0 ENERGY: 46500 1511.7396 2284.6838 2786.4667 213.6720 -26.4934 -945.6211 0.0000 7074.2435 3957.7920 16856.4832 296.3106 12898.6911 16890.8867 294.2177 PRESSURE: 46600 0 0 0 0 0 0 0 0 0 GPRESSURE: 46600 0 0 0 0 0 0 0 0 0 PRESSAVG: 46600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46600 0 0 0 0 0 0 0 0 0 ENERGY: 46600 1588.7710 2282.5035 2784.3699 213.7973 -25.3025 -977.2365 0.0000 7083.8273 3947.5770 16898.3069 295.5458 12950.7299 16932.2522 295.3463 PRESSURE: 46700 0 0 0 0 0 0 0 0 0 GPRESSURE: 46700 0 0 0 0 0 0 0 0 0 PRESSAVG: 46700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46700 0 0 0 0 0 0 0 0 0 ENERGY: 46700 1556.6838 2311.5152 2788.0112 216.3132 -25.5253 -919.8052 0.0000 7084.5359 3967.8809 16979.6098 297.0659 13011.7290 17011.0226 297.3386 PRESSURE: 46800 0 0 0 0 0 0 0 0 0 GPRESSURE: 46800 0 0 0 0 0 0 0 0 0 PRESSAVG: 46800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46800 0 0 0 0 0 0 0 0 0 ENERGY: 46800 1575.1051 2323.2045 2787.0845 215.0654 -25.1244 -974.4948 0.0000 7087.3862 3919.1546 16907.3809 293.4179 12988.2263 16941.3368 297.2964 PRESSURE: 46900 0 0 0 0 0 0 0 0 0 GPRESSURE: 46900 0 0 0 0 0 0 0 0 0 PRESSAVG: 46900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46900 0 0 0 0 0 0 0 0 0 ENERGY: 46900 1530.4151 2300.0439 2796.3316 216.8385 -25.1700 -965.4282 0.0000 7077.4966 3953.7069 16884.2344 296.0047 12930.5275 16914.3770 296.4359 PRESSURE: 47000 0 0 0 0 0 0 0 0 0 GPRESSURE: 47000 0 0 0 0 0 0 0 0 0 PRESSAVG: 47000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47000 0 0 0 0 0 0 0 0 0 TIMING: 47000 CPU: 125.202, 0.00192335/step Wall: 125.202, 0.00192335/step, 0.0285296 hours remaining, 132.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47000 1538.0285 2271.1500 2836.8384 217.1548 -25.1289 -972.4414 0.0000 7077.4840 3942.8452 16885.9305 295.1915 12943.0854 16920.5477 295.8165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47100 0 0 0 0 0 0 0 0 0 GPRESSURE: 47100 0 0 0 0 0 0 0 0 0 PRESSAVG: 47100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47100 0 0 0 0 0 0 0 0 0 ENERGY: 47100 1565.1029 2302.9171 2788.7793 197.9373 -25.8887 -945.0738 0.0000 7084.0683 3993.0483 16960.8907 298.9501 12967.8424 16993.6706 297.9592 PRESSURE: 47200 0 0 0 0 0 0 0 0 0 GPRESSURE: 47200 0 0 0 0 0 0 0 0 0 PRESSAVG: 47200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47200 0 0 0 0 0 0 0 0 0 ENERGY: 47200 1541.1251 2290.1122 2782.2195 209.1043 -25.6782 -935.8961 0.0000 7084.2611 3936.8241 16882.0719 294.7408 12945.2478 16911.9820 298.8036 PRESSURE: 47300 0 0 0 0 0 0 0 0 0 GPRESSURE: 47300 0 0 0 0 0 0 0 0 0 PRESSAVG: 47300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47300 0 0 0 0 0 0 0 0 0 ENERGY: 47300 1557.0443 2264.9640 2800.1434 219.0152 -26.3832 -938.6663 0.0000 7080.4194 4012.8304 16969.3671 300.4312 12956.5367 17000.1527 297.0425 PRESSURE: 47400 0 0 0 0 0 0 0 0 0 GPRESSURE: 47400 0 0 0 0 0 0 0 0 0 PRESSAVG: 47400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47400 0 0 0 0 0 0 0 0 0 ENERGY: 47400 1528.6050 2338.5702 2829.5941 201.4867 -25.7650 -923.5284 0.0000 7076.0134 4010.1629 17035.1389 300.2315 13024.9760 17069.8767 300.0002 PRESSURE: 47500 0 0 0 0 0 0 0 0 0 GPRESSURE: 47500 0 0 0 0 0 0 0 0 0 PRESSAVG: 47500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47500 0 0 0 0 0 0 0 0 0 ENERGY: 47500 1569.2355 2314.4267 2815.8934 203.8892 -25.7179 -891.5945 0.0000 7067.9458 3965.7734 17019.8516 296.9081 13054.0782 17052.0144 300.1915 PRESSURE: 47600 0 0 0 0 0 0 0 0 0 GPRESSURE: 47600 0 0 0 0 0 0 0 0 0 PRESSAVG: 47600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47600 0 0 0 0 0 0 0 0 0 ENERGY: 47600 1539.7068 2307.9546 2794.1665 207.0207 -26.4395 -954.2419 0.0000 7074.4527 4039.3315 16981.9514 302.4152 12942.6199 17015.7381 300.4792 PRESSURE: 47700 0 0 0 0 0 0 0 0 0 GPRESSURE: 47700 0 0 0 0 0 0 0 0 0 PRESSAVG: 47700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47700 0 0 0 0 0 0 0 0 0 ENERGY: 47700 1514.9317 2327.4551 2776.9962 189.3786 -26.4564 -924.0597 0.0000 7073.5147 4021.2190 16952.9793 301.0592 12931.7603 16983.7110 300.0053 PRESSURE: 47800 0 0 0 0 0 0 0 0 0 GPRESSURE: 47800 0 0 0 0 0 0 0 0 0 PRESSAVG: 47800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47800 0 0 0 0 0 0 0 0 0 ENERGY: 47800 1548.5264 2367.8234 2804.4820 209.7404 -27.3503 -957.2582 0.0000 7077.2663 3946.4609 16969.6908 295.4622 13023.2299 17000.9027 299.7276 PRESSURE: 47900 0 0 0 0 0 0 0 0 0 GPRESSURE: 47900 0 0 0 0 0 0 0 0 0 PRESSAVG: 47900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47900 0 0 0 0 0 0 0 0 0 ENERGY: 47900 1531.9590 2370.4577 2754.3933 217.7239 -27.1068 -949.2128 0.0000 7081.6576 3999.1414 16979.0133 299.4063 12979.8719 17017.5345 298.3974 PRESSURE: 48000 0 0 0 0 0 0 0 0 0 GPRESSURE: 48000 0 0 0 0 0 0 0 0 0 PRESSAVG: 48000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48000 0 0 0 0 0 0 0 0 0 TIMING: 48000 CPU: 126.991, 0.00178826/step Wall: 126.991, 0.00178826/step, 0.0260291 hours remaining, 132.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 1576.2887 2275.9833 2755.2611 203.8480 -26.4851 -885.5472 0.0000 7078.2859 4054.8669 17032.5016 303.5783 12977.6347 17066.2566 300.5772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48100 0 0 0 0 0 0 0 0 0 GPRESSURE: 48100 0 0 0 0 0 0 0 0 0 PRESSAVG: 48100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48100 0 0 0 0 0 0 0 0 0 ENERGY: 48100 1591.7030 2340.3484 2760.3609 220.6015 -26.2427 -972.6258 0.0000 7085.4535 3954.2587 16953.8575 296.0460 12999.5988 16981.4435 300.5990 PRESSURE: 48200 0 0 0 0 0 0 0 0 0 GPRESSURE: 48200 0 0 0 0 0 0 0 0 0 PRESSAVG: 48200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48200 0 0 0 0 0 0 0 0 0 ENERGY: 48200 1525.2693 2345.3821 2785.7028 219.1670 -27.3536 -948.9455 0.0000 7080.5080 3985.2425 16964.9726 298.3657 12979.7301 16997.1355 299.8939 LDB: ============= START OF LOAD BALANCING ============== 128.377 LDB: ============== END OF LOAD BALANCING =============== 128.377 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 128.377 PRESSURE: 48300 0 0 0 0 0 0 0 0 0 GPRESSURE: 48300 0 0 0 0 0 0 0 0 0 PRESSAVG: 48300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48300 0 0 0 0 0 0 0 0 0 ENERGY: 48300 1569.2040 2331.4273 2800.3468 221.4633 -27.4001 -945.4043 0.0000 7082.6291 3988.7835 17021.0497 298.6308 13032.2662 17059.7437 299.7943 LDB: ============= START OF LOAD BALANCING ============== 128.555 LDB: Largest compute 1187 load 0.007351 is 4.6% of average load 0.161426 LDB: Average compute 0.000384 is 0.2% of average load 0.161426 LDB: TIME 128.555 LOAD: AVG 0.161426 MAX 0.1739 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 132.711 MB LDB: TIME 128.555 LOAD: AVG 0.161426 MAX 0.1739 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.715 MB LDB: TIME 128.556 LOAD: AVG 0.161426 MAX 0.164091 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.715 MB LDB: ============== END OF LOAD BALANCING =============== 128.556 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 128.557 PRESSURE: 48400 0 0 0 0 0 0 0 0 0 GPRESSURE: 48400 0 0 0 0 0 0 0 0 0 PRESSAVG: 48400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48400 0 0 0 0 0 0 0 0 0 ENERGY: 48400 1565.8495 2319.1983 2767.1893 210.5184 -27.6649 -937.4863 0.0000 7083.8828 4041.0813 17022.5684 302.5462 12981.4871 17056.0314 301.5474 PRESSURE: 48500 0 0 0 0 0 0 0 0 0 GPRESSURE: 48500 0 0 0 0 0 0 0 0 0 PRESSAVG: 48500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48500 0 0 0 0 0 0 0 0 0 ENERGY: 48500 1511.3521 2353.7973 2775.2221 223.4523 -27.5971 -919.2832 0.0000 7079.6553 4010.2475 17006.8464 300.2378 12996.5988 17041.6278 301.0715 PRESSURE: 48600 0 0 0 0 0 0 0 0 0 GPRESSURE: 48600 0 0 0 0 0 0 0 0 0 PRESSAVG: 48600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48600 0 0 0 0 0 0 0 0 0 ENERGY: 48600 1520.1260 2339.2726 2783.8658 227.2315 -26.0152 -942.2060 0.0000 7089.3970 4027.6461 17019.3176 301.5404 12991.6715 17054.1651 300.9928 PRESSURE: 48700 0 0 0 0 0 0 0 0 0 GPRESSURE: 48700 0 0 0 0 0 0 0 0 0 PRESSAVG: 48700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48700 0 0 0 0 0 0 0 0 0 ENERGY: 48700 1523.8504 2307.3911 2767.5813 202.0570 -26.1691 -919.4037 0.0000 7088.3937 4043.0053 16986.7060 302.6903 12943.7007 17019.8334 300.7046 PRESSURE: 48800 0 0 0 0 0 0 0 0 0 GPRESSURE: 48800 0 0 0 0 0 0 0 0 0 PRESSAVG: 48800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48800 0 0 0 0 0 0 0 0 0 ENERGY: 48800 1513.4270 2301.3562 2817.1711 203.6146 -27.0884 -959.1146 0.0000 7086.4325 4024.6324 16960.4308 301.3148 12935.7983 16991.4602 298.6310 PRESSURE: 48900 0 0 0 0 0 0 0 0 0 GPRESSURE: 48900 0 0 0 0 0 0 0 0 0 PRESSAVG: 48900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48900 0 0 0 0 0 0 0 0 0 ENERGY: 48900 1513.4972 2356.6862 2813.0693 217.6283 -27.1616 -965.6640 0.0000 7082.1038 3928.4886 16918.6479 294.1167 12990.1593 16949.9859 298.3320 PRESSURE: 49000 0 0 0 0 0 0 0 0 0 GPRESSURE: 49000 0 0 0 0 0 0 0 0 0 PRESSAVG: 49000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49000 0 0 0 0 0 0 0 0 0 TIMING: 49000 CPU: 128.777, 0.00178655/step Wall: 128.777, 0.00178655/step, 0.025508 hours remaining, 132.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49000 1532.7043 2329.8845 2798.8828 208.8251 -26.8660 -938.9579 0.0000 7084.2512 4018.7578 17007.4818 300.8749 12988.7240 17039.8894 298.6324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100 0 0 0 0 0 0 0 0 0 GPRESSURE: 49100 0 0 0 0 0 0 0 0 0 PRESSAVG: 49100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49100 0 0 0 0 0 0 0 0 0 ENERGY: 49100 1560.2603 2304.6152 2805.2072 229.2182 -26.0150 -966.0098 0.0000 7081.8723 4033.4871 17022.6354 301.9777 12989.1483 17051.5685 299.8756 PRESSURE: 49200 0 0 0 0 0 0 0 0 0 GPRESSURE: 49200 0 0 0 0 0 0 0 0 0 PRESSAVG: 49200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49200 0 0 0 0 0 0 0 0 0 ENERGY: 49200 1567.2813 2308.6864 2778.0355 218.6692 -25.8218 -933.8825 0.0000 7083.7676 4017.3409 17014.0767 300.7689 12996.7358 17044.1334 300.8096 PRESSURE: 49300 0 0 0 0 0 0 0 0 0 GPRESSURE: 49300 0 0 0 0 0 0 0 0 0 PRESSAVG: 49300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49300 0 0 0 0 0 0 0 0 0 ENERGY: 49300 1573.9740 2339.3795 2760.9713 207.5578 -26.3290 -914.2069 0.0000 7085.2122 3916.5105 16943.0694 293.2199 13026.5589 16974.8687 299.7065 PRESSURE: 49400 0 0 0 0 0 0 0 0 0 GPRESSURE: 49400 0 0 0 0 0 0 0 0 0 PRESSAVG: 49400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49400 0 0 0 0 0 0 0 0 0 ENERGY: 49400 1511.0718 2271.5967 2741.7812 196.3433 -26.5171 -934.9082 0.0000 7085.1138 4008.6230 16853.1046 300.1162 12844.4815 16886.1239 295.7447 PRESSURE: 49500 0 0 0 0 0 0 0 0 0 GPRESSURE: 49500 0 0 0 0 0 0 0 0 0 PRESSAVG: 49500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49500 0 0 0 0 0 0 0 0 0 ENERGY: 49500 1539.3569 2251.0341 2775.6620 218.4493 -26.0294 -900.9572 0.0000 7085.8291 3978.8975 16922.2425 297.8907 12943.3449 16952.8625 295.3198 PRESSURE: 49600 0 0 0 0 0 0 0 0 0 GPRESSURE: 49600 0 0 0 0 0 0 0 0 0 PRESSAVG: 49600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49600 0 0 0 0 0 0 0 0 0 ENERGY: 49600 1587.0945 2248.8036 2790.1856 213.7332 -26.2646 -942.5745 0.0000 7083.4345 3979.5776 16933.9900 297.9416 12954.4124 16968.5382 297.7494 PRESSURE: 49700 0 0 0 0 0 0 0 0 0 GPRESSURE: 49700 0 0 0 0 0 0 0 0 0 PRESSAVG: 49700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49700 0 0 0 0 0 0 0 0 0 ENERGY: 49700 1539.0376 2287.3161 2806.9649 201.9690 -26.4119 -907.2504 0.0000 7076.7157 3953.6895 16932.0306 296.0034 12978.3411 16962.8286 296.2416 PRESSURE: 49800 0 0 0 0 0 0 0 0 0 GPRESSURE: 49800 0 0 0 0 0 0 0 0 0 PRESSAVG: 49800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49800 0 0 0 0 0 0 0 0 0 ENERGY: 49800 1527.9504 2309.1983 2811.7045 206.2854 -26.8076 -919.9898 0.0000 7081.0840 3957.2545 16946.6798 296.2703 12989.4253 16978.4648 297.1391 PRESSURE: 49900 0 0 0 0 0 0 0 0 0 GPRESSURE: 49900 0 0 0 0 0 0 0 0 0 PRESSAVG: 49900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49900 0 0 0 0 0 0 0 0 0 ENERGY: 49900 1515.4054 2332.5391 2803.9324 207.5841 -26.9316 -903.0586 0.0000 7090.9909 3954.5472 16975.0089 296.0676 13020.4617 17009.0313 298.5375 PRESSURE: 50000 0 0 0 0 0 0 0 0 0 GPRESSURE: 50000 0 0 0 0 0 0 0 0 0 PRESSAVG: 50000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50000 0 0 0 0 0 0 0 0 0 TIMING: 50000 CPU: 130.577, 0.0017995/step Wall: 130.577, 0.0017995/step, 0.025193 hours remaining, 132.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 1547.2499 2319.7422 2773.5208 218.9065 -27.3195 -958.2022 0.0000 7098.0391 4028.5758 17000.5127 301.6100 12971.9369 17028.2769 299.6547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50100 0 0 0 0 0 0 0 0 0 GPRESSURE: 50100 0 0 0 0 0 0 0 0 0 PRESSAVG: 50100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50100 0 0 0 0 0 0 0 0 0 ENERGY: 50100 1549.1995 2293.1338 2793.4928 208.9386 -27.0769 -908.6443 0.0000 7086.6065 3997.2753 16992.9254 299.2666 12995.6501 17024.5718 297.9939 PRESSURE: 50200 0 0 0 0 0 0 0 0 0 GPRESSURE: 50200 0 0 0 0 0 0 0 0 0 PRESSAVG: 50200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50200 0 0 0 0 0 0 0 0 0 ENERGY: 50200 1529.6611 2252.9047 2805.3350 226.0516 -26.8450 -914.3012 0.0000 7082.2427 4023.1338 16978.1827 301.2026 12955.0489 17012.0533 300.1634 PRESSURE: 50300 0 0 0 0 0 0 0 0 0 GPRESSURE: 50300 0 0 0 0 0 0 0 0 0 PRESSAVG: 50300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50300 0 0 0 0 0 0 0 0 0 ENERGY: 50300 1468.1393 2306.7951 2829.1034 207.2106 -26.5668 -938.4625 0.0000 7084.3472 3993.2850 16923.8514 298.9679 12930.5664 16963.0228 297.2553 PRESSURE: 50400 0 0 0 0 0 0 0 0 0 GPRESSURE: 50400 0 0 0 0 0 0 0 0 0 PRESSAVG: 50400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50400 0 0 0 0 0 0 0 0 0 ENERGY: 50400 1538.8084 2284.5334 2814.5614 201.0919 -26.3907 -939.7568 0.0000 7085.3154 4006.0408 16964.2038 299.9228 12958.1630 16997.8848 298.2788 PRESSURE: 50500 0 0 0 0 0 0 0 0 0 GPRESSURE: 50500 0 0 0 0 0 0 0 0 0 PRESSAVG: 50500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50500 0 0 0 0 0 0 0 0 0 ENERGY: 50500 1549.9793 2243.3881 2819.2951 227.4537 -26.2424 -944.9966 0.0000 7082.8884 3984.7944 16936.5600 298.3322 12951.7656 16971.4191 298.2299 PRESSURE: 50600 0 0 0 0 0 0 0 0 0 GPRESSURE: 50600 0 0 0 0 0 0 0 0 0 PRESSAVG: 50600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50600 0 0 0 0 0 0 0 0 0 ENERGY: 50600 1539.3954 2259.6168 2790.9677 234.1404 -25.9377 -916.3320 0.0000 7072.3733 3983.6126 16937.8365 298.2437 12954.2239 16970.4673 297.9067 PRESSURE: 50700 0 0 0 0 0 0 0 0 0 GPRESSURE: 50700 0 0 0 0 0 0 0 0 0 PRESSAVG: 50700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50700 0 0 0 0 0 0 0 0 0 ENERGY: 50700 1545.9756 2205.1339 2792.6468 210.3293 -27.8364 -914.4665 0.0000 7074.4171 3988.2924 16874.4921 298.5941 12886.1997 16917.3602 297.8556 PRESSURE: 50800 0 0 0 0 0 0 0 0 0 GPRESSURE: 50800 0 0 0 0 0 0 0 0 0 PRESSAVG: 50800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50800 0 0 0 0 0 0 0 0 0 ENERGY: 50800 1513.5560 2306.1617 2806.6635 220.7235 -26.8209 -915.7783 0.0000 7081.6943 3981.9386 16968.1382 298.1184 12986.1996 17002.2705 297.5504 PRESSURE: 50900 0 0 0 0 0 0 0 0 0 GPRESSURE: 50900 0 0 0 0 0 0 0 0 0 PRESSAVG: 50900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50900 0 0 0 0 0 0 0 0 0 ENERGY: 50900 1572.2895 2278.9336 2778.7017 212.9819 -28.1618 -941.6675 0.0000 7083.2113 4044.9099 17001.1988 302.8329 12956.2888 17037.5844 300.2337 PRESSURE: 51000 0 0 0 0 0 0 0 0 0 GPRESSURE: 51000 0 0 0 0 0 0 0 0 0 PRESSAVG: 51000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51000 0 0 0 0 0 0 0 0 0 TIMING: 51000 CPU: 132.435, 0.00185853/step Wall: 132.435, 0.00185853/step, 0.0255031 hours remaining, 132.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51000 1568.8201 2312.7028 2771.8620 200.7294 -27.7498 -914.6664 0.0000 7084.5062 3998.9658 16995.1701 299.3932 12996.2043 17024.3360 299.4091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51100 0 0 0 0 0 0 0 0 0 GPRESSURE: 51100 0 0 0 0 0 0 0 0 0 PRESSAVG: 51100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51100 0 0 0 0 0 0 0 0 0 ENERGY: 51100 1546.6583 2363.1856 2775.1441 222.3924 -27.7064 -918.9430 0.0000 7085.0662 3937.6023 16983.3996 294.7990 13045.7973 17016.6140 299.6547 PRESSURE: 51200 0 0 0 0 0 0 0 0 0 GPRESSURE: 51200 0 0 0 0 0 0 0 0 0 PRESSAVG: 51200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51200 0 0 0 0 0 0 0 0 0 ENERGY: 51200 1539.2262 2277.0804 2818.4427 207.3701 -26.5246 -964.9973 0.0000 7086.6269 4023.7126 16960.9369 301.2459 12937.2243 16991.4490 298.3952 PRESSURE: 51300 0 0 0 0 0 0 0 0 0 GPRESSURE: 51300 0 0 0 0 0 0 0 0 0 PRESSAVG: 51300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51300 0 0 0 0 0 0 0 0 0 ENERGY: 51300 1539.4459 2311.8556 2805.3433 228.7726 -27.0217 -915.0023 0.0000 7081.8754 3968.4036 16993.6725 297.1050 13025.2688 17026.2172 299.2077 PRESSURE: 51400 0 0 0 0 0 0 0 0 0 GPRESSURE: 51400 0 0 0 0 0 0 0 0 0 PRESSAVG: 51400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51400 0 0 0 0 0 0 0 0 0 ENERGY: 51400 1528.5530 2274.6246 2796.4083 214.0477 -28.0005 -957.6420 0.0000 7086.0613 4038.1113 16952.1636 302.3239 12914.0523 16988.2005 299.9450 PRESSURE: 51500 0 0 0 0 0 0 0 0 0 GPRESSURE: 51500 0 0 0 0 0 0 0 0 0 PRESSAVG: 51500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51500 0 0 0 0 0 0 0 0 0 ENERGY: 51500 1525.4126 2350.6101 2826.7060 199.3829 -27.8541 -915.8102 0.0000 7086.7302 3988.4294 17033.6069 298.6043 13045.1774 17068.0469 298.7336 PRESSURE: 51600 0 0 0 0 0 0 0 0 0 GPRESSURE: 51600 0 0 0 0 0 0 0 0 0 PRESSAVG: 51600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51600 0 0 0 0 0 0 0 0 0 ENERGY: 51600 1539.6180 2306.5281 2805.8623 208.7281 -27.6886 -966.1428 0.0000 7083.3025 4071.0267 17021.2343 304.7882 12950.2077 17054.6837 300.1565 PRESSURE: 51700 0 0 0 0 0 0 0 0 0 GPRESSURE: 51700 0 0 0 0 0 0 0 0 0 PRESSAVG: 51700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51700 0 0 0 0 0 0 0 0 0 ENERGY: 51700 1557.8703 2326.2288 2811.7953 221.9381 -28.1191 -954.8942 0.0000 7087.3019 4037.1476 17059.2685 302.2517 13022.1209 17091.6792 302.0301 PRESSURE: 51800 0 0 0 0 0 0 0 0 0 GPRESSURE: 51800 0 0 0 0 0 0 0 0 0 PRESSAVG: 51800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51800 0 0 0 0 0 0 0 0 0 ENERGY: 51800 1529.9687 2316.4471 2787.7773 202.2988 -28.0675 -953.8196 0.0000 7090.7148 4023.8793 16969.1988 301.2584 12945.3195 17001.8484 300.4556 PRESSURE: 51900 0 0 0 0 0 0 0 0 0 GPRESSURE: 51900 0 0 0 0 0 0 0 0 0 PRESSAVG: 51900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51900 0 0 0 0 0 0 0 0 0 ENERGY: 51900 1553.5433 2303.9384 2802.8806 209.7541 -27.0110 -927.1130 0.0000 7091.4552 3946.0088 16953.4563 295.4284 13007.4476 16986.0038 299.0018 PRESSURE: 52000 0 0 0 0 0 0 0 0 0 GPRESSURE: 52000 0 0 0 0 0 0 0 0 0 PRESSAVG: 52000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52000 0 0 0 0 0 0 0 0 0 TIMING: 52000 CPU: 134.232, 0.00179672/step Wall: 134.232, 0.00179672/step, 0.0241559 hours remaining, 132.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 1547.6619 2309.5751 2792.2881 212.1505 -26.4827 -922.5057 0.0000 7087.0782 3991.1726 16990.9381 298.8097 12999.7655 17022.4376 297.7231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52100 0 0 0 0 0 0 0 0 0 GPRESSURE: 52100 0 0 0 0 0 0 0 0 0 PRESSAVG: 52100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52100 0 0 0 0 0 0 0 0 0 ENERGY: 52100 1535.3576 2301.2272 2817.5445 200.1910 -26.4749 -913.2687 0.0000 7090.3926 4042.5044 17047.4739 302.6528 13004.9694 17074.7162 300.1747 PRESSURE: 52200 0 0 0 0 0 0 0 0 0 GPRESSURE: 52200 0 0 0 0 0 0 0 0 0 PRESSAVG: 52200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52200 0 0 0 0 0 0 0 0 0 ENERGY: 52200 1562.3521 2301.9856 2851.8835 204.7917 -25.9674 -959.6867 0.0000 7090.8597 4018.2941 17044.5127 300.8402 13026.2186 17079.2179 299.3068 LDB: ============= START OF LOAD BALANCING ============== 135.643 LDB: ============== END OF LOAD BALANCING =============== 135.643 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 135.644 PRESSURE: 52300 0 0 0 0 0 0 0 0 0 GPRESSURE: 52300 0 0 0 0 0 0 0 0 0 PRESSAVG: 52300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52300 0 0 0 0 0 0 0 0 0 ENERGY: 52300 1530.8559 2266.7504 2861.2452 220.6074 -25.9785 -920.5596 0.0000 7088.7677 4061.5620 17083.2505 304.0796 13021.6884 17115.3525 304.1808 LDB: ============= START OF LOAD BALANCING ============== 135.839 LDB: Largest compute 1187 load 0.008878 is 5.8% of average load 0.153181 LDB: Average compute 0.000378 is 0.2% of average load 0.153181 LDB: TIME 135.839 LOAD: AVG 0.153181 MAX 0.194719 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 132.781 MB LDB: TIME 135.839 LOAD: AVG 0.153181 MAX 0.194719 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 2 RefineTorusLB MEM: 132.785 MB LDB: TIME 135.842 LOAD: AVG 0.153181 MAX 0.155776 PROXIES: TOTAL 105 MAXPE 38 MAXPATCH 2 RefineTorusLB MEM: 132.785 MB LDB: ============== END OF LOAD BALANCING =============== 135.842 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 135.843 PRESSURE: 52400 0 0 0 0 0 0 0 0 0 GPRESSURE: 52400 0 0 0 0 0 0 0 0 0 PRESSAVG: 52400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52400 0 0 0 0 0 0 0 0 0 ENERGY: 52400 1558.0085 2329.7913 2821.6246 218.7558 -27.7906 -937.3584 0.0000 7075.1973 3988.1659 17026.3943 298.5846 13038.2284 17058.5334 303.0772 PRESSURE: 52500 0 0 0 0 0 0 0 0 0 GPRESSURE: 52500 0 0 0 0 0 0 0 0 0 PRESSAVG: 52500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52500 0 0 0 0 0 0 0 0 0 ENERGY: 52500 1524.3087 2251.2487 2841.5051 226.4318 -26.7510 -971.7789 0.0000 7083.0282 4129.4650 17057.4575 309.1633 12927.9926 17086.9578 301.9970 PRESSURE: 52600 0 0 0 0 0 0 0 0 0 GPRESSURE: 52600 0 0 0 0 0 0 0 0 0 PRESSAVG: 52600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52600 0 0 0 0 0 0 0 0 0 ENERGY: 52600 1549.1253 2313.3186 2810.6490 220.5442 -25.4870 -938.4884 0.0000 7084.0869 4023.9229 17037.6716 301.2616 13013.7487 17068.8894 301.7485 PRESSURE: 52700 0 0 0 0 0 0 0 0 0 GPRESSURE: 52700 0 0 0 0 0 0 0 0 0 PRESSAVG: 52700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52700 0 0 0 0 0 0 0 0 0 ENERGY: 52700 1511.1053 2340.2217 2779.8700 231.0287 -26.8591 -897.9903 0.0000 7081.1927 3923.6658 16942.2347 293.7556 13018.5689 16977.0394 298.9339 PRESSURE: 52800 0 0 0 0 0 0 0 0 0 GPRESSURE: 52800 0 0 0 0 0 0 0 0 0 PRESSAVG: 52800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52800 0 0 0 0 0 0 0 0 0 ENERGY: 52800 1534.0849 2318.5127 2822.1758 206.3486 -26.7790 -958.9244 0.0000 7087.0442 3944.9555 16927.4184 295.3495 12982.4628 16966.2870 296.0973 PRESSURE: 52900 0 0 0 0 0 0 0 0 0 GPRESSURE: 52900 0 0 0 0 0 0 0 0 0 PRESSAVG: 52900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52900 0 0 0 0 0 0 0 0 0 ENERGY: 52900 1506.5934 2331.9181 2827.2068 213.0412 -26.2709 -925.7030 0.0000 7084.6827 3922.2114 16933.6796 293.6467 13011.4682 16965.1145 296.7867 PRESSURE: 53000 0 0 0 0 0 0 0 0 0 GPRESSURE: 53000 0 0 0 0 0 0 0 0 0 PRESSAVG: 53000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53000 0 0 0 0 0 0 0 0 0 TIMING: 53000 CPU: 136.066, 0.00183384/step Wall: 136.066, 0.00183384/step, 0.0241456 hours remaining, 133.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53000 1491.3198 2280.1661 2852.9318 212.9606 -26.1715 -943.1627 0.0000 7090.6221 4001.0225 16959.6887 299.5471 12958.6662 16989.3667 297.2535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53100 0 0 0 0 0 0 0 0 0 GPRESSURE: 53100 0 0 0 0 0 0 0 0 0 PRESSAVG: 53100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53100 0 0 0 0 0 0 0 0 0 ENERGY: 53100 1522.1985 2321.1819 2821.6050 225.1155 -26.9575 -917.8740 0.0000 7088.0993 3956.1916 16989.5603 296.1908 13033.3687 17020.3819 298.9338 PRESSURE: 53200 0 0 0 0 0 0 0 0 0 GPRESSURE: 53200 0 0 0 0 0 0 0 0 0 PRESSAVG: 53200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53200 0 0 0 0 0 0 0 0 0 ENERGY: 53200 1537.2877 2323.2516 2806.4198 205.3275 -26.5060 -950.4724 0.0000 7096.1458 3967.6029 16959.0571 297.0451 12991.4541 16991.9392 298.0989 PRESSURE: 53300 0 0 0 0 0 0 0 0 0 GPRESSURE: 53300 0 0 0 0 0 0 0 0 0 PRESSAVG: 53300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53300 0 0 0 0 0 0 0 0 0 ENERGY: 53300 1498.2905 2381.0238 2779.0181 212.4602 -25.5255 -945.7150 0.0000 7093.2359 3984.4916 16977.2795 298.3095 12992.7879 17007.3891 299.8425 PRESSURE: 53400 0 0 0 0 0 0 0 0 0 GPRESSURE: 53400 0 0 0 0 0 0 0 0 0 PRESSAVG: 53400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53400 0 0 0 0 0 0 0 0 0 ENERGY: 53400 1547.7206 2393.2892 2796.2651 206.5795 -26.0882 -921.4639 0.0000 7092.0835 3987.4505 17075.8363 298.5310 13088.3858 17105.5368 299.9488 PRESSURE: 53500 0 0 0 0 0 0 0 0 0 GPRESSURE: 53500 0 0 0 0 0 0 0 0 0 PRESSAVG: 53500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53500 0 0 0 0 0 0 0 0 0 ENERGY: 53500 1557.8837 2285.1623 2789.8599 222.7313 -26.9862 -893.5774 0.0000 7086.3532 4014.2955 17035.7222 300.5409 13021.4267 17068.1310 300.8892 PRESSURE: 53600 0 0 0 0 0 0 0 0 0 GPRESSURE: 53600 0 0 0 0 0 0 0 0 0 PRESSAVG: 53600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53600 0 0 0 0 0 0 0 0 0 ENERGY: 53600 1529.1999 2344.4875 2768.2199 196.0677 -27.2486 -940.7207 0.0000 7091.5390 4101.7011 17063.2458 307.0847 12961.5447 17095.5182 300.4525 PRESSURE: 53700 0 0 0 0 0 0 0 0 0 GPRESSURE: 53700 0 0 0 0 0 0 0 0 0 PRESSAVG: 53700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53700 0 0 0 0 0 0 0 0 0 ENERGY: 53700 1540.2815 2316.4547 2796.4102 216.1457 -27.1545 -934.5594 0.0000 7090.6461 4020.1309 17018.3552 300.9777 12998.2243 17051.9745 299.4441 PRESSURE: 53800 0 0 0 0 0 0 0 0 0 GPRESSURE: 53800 0 0 0 0 0 0 0 0 0 PRESSAVG: 53800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53800 0 0 0 0 0 0 0 0 0 ENERGY: 53800 1495.5842 2360.9056 2799.4242 207.7072 -26.7253 -879.3748 0.0000 7085.5810 4006.4208 17049.5229 299.9513 13043.1021 17084.0860 300.6870 PRESSURE: 53900 0 0 0 0 0 0 0 0 0 GPRESSURE: 53900 0 0 0 0 0 0 0 0 0 PRESSAVG: 53900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53900 0 0 0 0 0 0 0 0 0 ENERGY: 53900 1551.5618 2297.5764 2780.1024 200.3497 -26.9647 -932.4662 0.0000 7081.6945 4056.9291 17008.7831 303.7327 12951.8540 17041.8297 301.0749 PRESSURE: 54000 0 0 0 0 0 0 0 0 0 GPRESSURE: 54000 0 0 0 0 0 0 0 0 0 PRESSAVG: 54000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54000 0 0 0 0 0 0 0 0 0 TIMING: 54000 CPU: 137.967, 0.00190079/step Wall: 137.967, 0.00190079/step, 0.024499 hours remaining, 133.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 1538.7782 2336.9920 2783.4436 228.4927 -26.9256 -920.2658 0.0000 7080.3792 3969.5040 16990.3985 297.1874 13020.8944 17026.2729 300.0835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54100 0 0 0 0 0 0 0 0 0 GPRESSURE: 54100 0 0 0 0 0 0 0 0 0 PRESSAVG: 54100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54100 0 0 0 0 0 0 0 0 0 ENERGY: 54100 1514.5480 2308.2052 2790.1193 215.2201 -27.6573 -929.5157 0.0000 7083.5187 3952.9172 16907.3556 295.9456 12954.4384 16936.6897 298.8374 PRESSURE: 54200 0 0 0 0 0 0 0 0 0 GPRESSURE: 54200 0 0 0 0 0 0 0 0 0 PRESSAVG: 54200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54200 0 0 0 0 0 0 0 0 0 ENERGY: 54200 1522.0656 2287.5872 2810.0662 209.9433 -27.6586 -957.0917 0.0000 7082.9245 4089.8156 17017.6521 306.1949 12927.8365 17050.8256 298.4217 PRESSURE: 54300 0 0 0 0 0 0 0 0 0 GPRESSURE: 54300 0 0 0 0 0 0 0 0 0 PRESSAVG: 54300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54300 0 0 0 0 0 0 0 0 0 ENERGY: 54300 1557.5003 2321.6782 2800.1443 206.0141 -27.5113 -910.1066 0.0000 7081.1749 4054.9526 17083.8465 303.5848 13028.8940 17115.0988 301.4295 PRESSURE: 54400 0 0 0 0 0 0 0 0 0 GPRESSURE: 54400 0 0 0 0 0 0 0 0 0 PRESSAVG: 54400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54400 0 0 0 0 0 0 0 0 0 ENERGY: 54400 1523.4001 2325.3073 2820.2095 204.8305 -28.4053 -967.6057 0.0000 7078.3687 4030.7670 16986.8722 301.7740 12956.1052 17023.0015 299.6741 PRESSURE: 54500 0 0 0 0 0 0 0 0 0 GPRESSURE: 54500 0 0 0 0 0 0 0 0 0 PRESSAVG: 54500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54500 0 0 0 0 0 0 0 0 0 ENERGY: 54500 1531.9432 2397.7493 2795.0064 216.9910 -28.7032 -941.0802 0.0000 7079.3071 3992.8293 17044.0430 298.9337 13051.2137 17079.8467 301.5719 PRESSURE: 54600 0 0 0 0 0 0 0 0 0 GPRESSURE: 54600 0 0 0 0 0 0 0 0 0 PRESSAVG: 54600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54600 0 0 0 0 0 0 0 0 0 ENERGY: 54600 1546.0702 2339.2836 2789.4128 208.3882 -27.9523 -939.4725 0.0000 7081.9188 4012.9436 17010.5925 300.4396 12997.6489 17039.0395 300.3892 PRESSURE: 54700 0 0 0 0 0 0 0 0 0 GPRESSURE: 54700 0 0 0 0 0 0 0 0 0 PRESSAVG: 54700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54700 0 0 0 0 0 0 0 0 0 ENERGY: 54700 1542.6137 2317.0505 2780.2473 210.6956 -27.4450 -929.5861 0.0000 7084.3142 4057.7903 17035.6806 303.7972 12977.8903 17068.4685 301.4740 PRESSURE: 54800 0 0 0 0 0 0 0 0 0 GPRESSURE: 54800 0 0 0 0 0 0 0 0 0 PRESSAVG: 54800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54800 0 0 0 0 0 0 0 0 0 ENERGY: 54800 1554.1148 2312.1552 2788.4110 225.0963 -27.6072 -936.5364 0.0000 7083.3947 3994.7760 16993.8043 299.0795 12999.0283 17022.9142 299.7137 PRESSURE: 54900 0 0 0 0 0 0 0 0 0 GPRESSURE: 54900 0 0 0 0 0 0 0 0 0 PRESSAVG: 54900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54900 0 0 0 0 0 0 0 0 0 ENERGY: 54900 1534.3146 2266.6473 2791.1613 202.7706 -26.7554 -928.0952 0.0000 7084.3902 4001.4049 16925.8384 299.5758 12924.4335 16955.6579 298.2651 PRESSURE: 55000 0 0 0 0 0 0 0 0 0 GPRESSURE: 55000 0 0 0 0 0 0 0 0 0 PRESSAVG: 55000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55000 0 0 0 0 0 0 0 0 0 TIMING: 55000 CPU: 139.846, 0.00187967/step Wall: 139.846, 0.00187967/step, 0.0237047 hours remaining, 133.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55000 1537.3564 2270.8636 2740.8943 228.9901 -27.5473 -963.6968 0.0000 7081.1227 4033.6549 16901.6378 301.9903 12867.9829 16937.1814 297.0345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55100 0 0 0 0 0 0 0 0 0 GPRESSURE: 55100 0 0 0 0 0 0 0 0 0 PRESSAVG: 55100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55100 0 0 0 0 0 0 0 0 0 ENERGY: 55100 1576.3999 2287.1821 2730.3540 212.2030 -27.5724 -902.8195 0.0000 7076.7373 3965.6752 16918.1595 296.9008 12952.4844 16951.0397 297.0425 PRESSURE: 55200 0 0 0 0 0 0 0 0 0 GPRESSURE: 55200 0 0 0 0 0 0 0 0 0 PRESSAVG: 55200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55200 0 0 0 0 0 0 0 0 0 ENERGY: 55200 1563.7711 2294.3531 2771.7171 224.7276 -27.1413 -925.8316 0.0000 7077.3116 3974.5843 16953.4920 297.5678 12978.9077 16984.1622 297.1184 PRESSURE: 55300 0 0 0 0 0 0 0 0 0 GPRESSURE: 55300 0 0 0 0 0 0 0 0 0 PRESSAVG: 55300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55300 0 0 0 0 0 0 0 0 0 ENERGY: 55300 1577.8022 2338.0297 2738.6353 213.2700 -25.9293 -917.8159 0.0000 7080.6005 3933.9582 16938.5508 294.5262 13004.5926 16969.1930 297.6482 PRESSURE: 55400 0 0 0 0 0 0 0 0 0 GPRESSURE: 55400 0 0 0 0 0 0 0 0 0 PRESSAVG: 55400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55400 0 0 0 0 0 0 0 0 0 ENERGY: 55400 1553.5197 2321.7399 2782.2526 202.0672 -25.8587 -938.2456 0.0000 7085.6419 3957.1287 16938.2459 296.2609 12981.1171 16965.9218 298.2493 PRESSURE: 55500 0 0 0 0 0 0 0 0 0 GPRESSURE: 55500 0 0 0 0 0 0 0 0 0 PRESSAVG: 55500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55500 0 0 0 0 0 0 0 0 0 ENERGY: 55500 1524.7294 2252.2898 2782.8622 205.6285 -25.5365 -920.1802 0.0000 7084.6397 3990.3158 16894.7487 298.7456 12904.4329 16931.8251 297.0210 PRESSURE: 55600 0 0 0 0 0 0 0 0 0 GPRESSURE: 55600 0 0 0 0 0 0 0 0 0 PRESSAVG: 55600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55600 0 0 0 0 0 0 0 0 0 ENERGY: 55600 1494.6952 2256.7542 2790.1849 200.1259 -26.0611 -920.0747 0.0000 7076.9235 4007.8446 16880.3924 300.0579 12872.5478 16916.1520 297.2973 PRESSURE: 55700 0 0 0 0 0 0 0 0 0 GPRESSURE: 55700 0 0 0 0 0 0 0 0 0 PRESSAVG: 55700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55700 0 0 0 0 0 0 0 0 0 ENERGY: 55700 1551.9039 2299.7154 2768.4326 205.4883 -25.4283 -947.6822 0.0000 7076.5570 3973.9607 16902.9474 297.5211 12928.9868 16934.2786 296.7013 PRESSURE: 55800 0 0 0 0 0 0 0 0 0 GPRESSURE: 55800 0 0 0 0 0 0 0 0 0 PRESSAVG: 55800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55800 0 0 0 0 0 0 0 0 0 ENERGY: 55800 1519.0589 2292.5457 2788.4456 211.9965 -25.2909 -919.5204 0.0000 7072.7947 3983.5706 16923.6007 298.2406 12940.0301 16959.4080 296.7962 PRESSURE: 55900 0 0 0 0 0 0 0 0 0 GPRESSURE: 55900 0 0 0 0 0 0 0 0 0 PRESSAVG: 55900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55900 0 0 0 0 0 0 0 0 0 ENERGY: 55900 1537.8285 2300.7924 2810.0525 209.1331 -24.6577 -926.1955 0.0000 7069.9438 3919.4642 16896.3614 293.4411 12976.8972 16924.8556 297.1585 PRESSURE: 56000 0 0 0 0 0 0 0 0 0 GPRESSURE: 56000 0 0 0 0 0 0 0 0 0 PRESSAVG: 56000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56000 0 0 0 0 0 0 0 0 0 TIMING: 56000 CPU: 141.715, 0.00186864/step Wall: 141.715, 0.00186864/step, 0.0230466 hours remaining, 133.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 1566.3727 2300.0969 2776.0866 225.4951 -25.4845 -967.8807 0.0000 7072.8912 3953.4763 16901.0536 295.9875 12947.5773 16928.6074 296.4399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56100 0 0 0 0 0 0 0 0 0 GPRESSURE: 56100 0 0 0 0 0 0 0 0 0 PRESSAVG: 56100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56100 0 0 0 0 0 0 0 0 0 ENERGY: 56100 1524.3560 2313.4754 2773.8626 206.7792 -26.5174 -962.8319 0.0000 7069.6912 4014.4006 16913.2156 300.5487 12898.8150 16947.0332 296.9609 PRESSURE: 56200 0 0 0 0 0 0 0 0 0 GPRESSURE: 56200 0 0 0 0 0 0 0 0 0 PRESSAVG: 56200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56200 0 0 0 0 0 0 0 0 0 ENERGY: 56200 1590.0695 2286.0938 2782.5993 207.0964 -25.6138 -955.8445 0.0000 7066.1540 3984.7665 16935.3211 298.3301 12950.5546 16967.3858 298.1101 LDB: ============= START OF LOAD BALANCING ============== 143.115 LDB: ============== END OF LOAD BALANCING =============== 143.115 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 143.115 PRESSURE: 56300 0 0 0 0 0 0 0 0 0 GPRESSURE: 56300 0 0 0 0 0 0 0 0 0 PRESSAVG: 56300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56300 0 0 0 0 0 0 0 0 0 ENERGY: 56300 1544.6160 2268.9012 2768.7754 226.5925 -26.8676 -904.1100 0.0000 7064.1060 3933.4612 16875.4746 294.4890 12942.0134 16905.9672 297.4426 LDB: ============= START OF LOAD BALANCING ============== 143.312 LDB: Largest compute 1187 load 0.007132 is 4.6% of average load 0.156361 LDB: Average compute 0.000375 is 0.2% of average load 0.156361 LDB: TIME 143.312 LOAD: AVG 0.156361 MAX 0.195916 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.043 MB LDB: TIME 143.312 LOAD: AVG 0.156361 MAX 0.195916 PROXIES: TOTAL 105 MAXPE 38 MAXPATCH 2 RefineTorusLB MEM: 133.047 MB LDB: TIME 143.313 LOAD: AVG 0.156361 MAX 0.158916 PROXIES: TOTAL 118 MAXPE 38 MAXPATCH 3 RefineTorusLB MEM: 133.047 MB LDB: ============== END OF LOAD BALANCING =============== 143.313 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 143.314 PRESSURE: 56400 0 0 0 0 0 0 0 0 0 GPRESSURE: 56400 0 0 0 0 0 0 0 0 0 PRESSAVG: 56400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56400 0 0 0 0 0 0 0 0 0 ENERGY: 56400 1542.9059 2330.2747 2792.0896 217.0933 -27.3498 -936.1001 0.0000 7061.8897 3954.8011 16935.6045 296.0867 12980.8034 16971.9957 296.6996 PRESSURE: 56500 0 0 0 0 0 0 0 0 0 GPRESSURE: 56500 0 0 0 0 0 0 0 0 0 PRESSAVG: 56500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56500 0 0 0 0 0 0 0 0 0 ENERGY: 56500 1561.1357 2288.2976 2778.0950 212.9340 -28.2559 -940.9074 0.0000 7062.3920 3958.6025 16892.2935 296.3713 12933.6911 16928.1494 296.5384 PRESSURE: 56600 0 0 0 0 0 0 0 0 0 GPRESSURE: 56600 0 0 0 0 0 0 0 0 0 PRESSAVG: 56600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56600 0 0 0 0 0 0 0 0 0 ENERGY: 56600 1569.5174 2284.3541 2767.2636 214.6268 -27.9859 -942.1141 0.0000 7064.8713 3988.3955 16918.9287 298.6018 12930.5332 16951.2737 296.9572 PRESSURE: 56700 0 0 0 0 0 0 0 0 0 GPRESSURE: 56700 0 0 0 0 0 0 0 0 0 PRESSAVG: 56700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56700 0 0 0 0 0 0 0 0 0 ENERGY: 56700 1516.9712 2295.9062 2773.9112 204.6423 -26.5165 -914.7167 0.0000 7059.2979 3989.9557 16899.4513 298.7186 12909.4956 16935.8119 296.0975 PRESSURE: 56800 0 0 0 0 0 0 0 0 0 GPRESSURE: 56800 0 0 0 0 0 0 0 0 0 PRESSAVG: 56800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56800 0 0 0 0 0 0 0 0 0 ENERGY: 56800 1534.6590 2306.6539 2787.0409 222.7512 -27.5649 -930.5495 0.0000 7060.8002 3986.5684 16940.3591 298.4650 12953.7907 16975.0997 298.2546 PRESSURE: 56900 0 0 0 0 0 0 0 0 0 GPRESSURE: 56900 0 0 0 0 0 0 0 0 0 PRESSAVG: 56900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56900 0 0 0 0 0 0 0 0 0 ENERGY: 56900 1519.4573 2267.8579 2797.1203 223.3398 -28.3447 -940.7375 0.0000 7065.4935 4011.7482 16915.9348 300.3502 12904.1866 16945.5938 296.5400 PRESSURE: 57000 0 0 0 0 0 0 0 0 0 GPRESSURE: 57000 0 0 0 0 0 0 0 0 0 PRESSAVG: 57000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57000 0 0 0 0 0 0 0 0 0 TIMING: 57000 CPU: 143.503, 0.00178864/step Wall: 143.503, 0.00178864/step, 0.0215631 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57000 1524.9578 2358.6103 2790.6701 215.1363 -27.7071 -929.5338 0.0000 7074.7425 3981.1046 16987.9806 298.0559 13006.8760 17021.5280 298.6270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57100 0 0 0 0 0 0 0 0 0 GPRESSURE: 57100 0 0 0 0 0 0 0 0 0 PRESSAVG: 57100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57100 0 0 0 0 0 0 0 0 0 ENERGY: 57100 1541.8054 2364.9470 2806.9369 223.0383 -27.1475 -931.8287 0.0000 7074.1477 3943.2168 16995.1159 295.2194 13051.8991 17029.3585 298.0441 PRESSURE: 57200 0 0 0 0 0 0 0 0 0 GPRESSURE: 57200 0 0 0 0 0 0 0 0 0 PRESSAVG: 57200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57200 0 0 0 0 0 0 0 0 0 ENERGY: 57200 1556.5341 2300.8707 2785.4204 229.8024 -26.1476 -905.9526 0.0000 7074.1752 3945.0642 16959.7668 295.3577 13014.7026 16993.2424 296.4015 PRESSURE: 57300 0 0 0 0 0 0 0 0 0 GPRESSURE: 57300 0 0 0 0 0 0 0 0 0 PRESSAVG: 57300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57300 0 0 0 0 0 0 0 0 0 ENERGY: 57300 1535.0459 2279.8416 2784.7778 209.5898 -26.0132 -920.6045 0.0000 7065.5367 3985.0583 16913.2324 298.3519 12928.1741 16944.5676 299.5006 PRESSURE: 57400 0 0 0 0 0 0 0 0 0 GPRESSURE: 57400 0 0 0 0 0 0 0 0 0 PRESSAVG: 57400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57400 0 0 0 0 0 0 0 0 0 ENERGY: 57400 1504.2602 2256.5576 2796.7767 202.6798 -26.5515 -902.5629 0.0000 7072.5143 3949.1457 16852.8199 295.6632 12903.6742 16881.6288 295.7571 PRESSURE: 57500 0 0 0 0 0 0 0 0 0 GPRESSURE: 57500 0 0 0 0 0 0 0 0 0 PRESSAVG: 57500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57500 0 0 0 0 0 0 0 0 0 ENERGY: 57500 1577.2529 2295.4388 2780.6859 207.1778 -26.3659 -924.9893 0.0000 7071.3217 3917.6561 16898.1779 293.3057 12980.5218 16932.8554 295.5293 PRESSURE: 57600 0 0 0 0 0 0 0 0 0 GPRESSURE: 57600 0 0 0 0 0 0 0 0 0 PRESSAVG: 57600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57600 0 0 0 0 0 0 0 0 0 ENERGY: 57600 1516.6302 2318.8286 2787.3435 211.4576 -26.4776 -949.1527 0.0000 7076.8840 3974.4904 16910.0040 297.5607 12935.5136 16942.2255 297.0816 PRESSURE: 57700 0 0 0 0 0 0 0 0 0 GPRESSURE: 57700 0 0 0 0 0 0 0 0 0 PRESSAVG: 57700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57700 0 0 0 0 0 0 0 0 0 ENERGY: 57700 1507.9908 2350.7930 2790.0147 206.8573 -27.1594 -967.1733 0.0000 7077.9557 3949.1990 16888.4779 295.6672 12939.2788 16920.7247 296.2450 PRESSURE: 57800 0 0 0 0 0 0 0 0 0 GPRESSURE: 57800 0 0 0 0 0 0 0 0 0 PRESSAVG: 57800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57800 0 0 0 0 0 0 0 0 0 ENERGY: 57800 1543.5339 2291.9913 2771.7117 222.9437 -28.3925 -947.6270 0.0000 7074.3320 3940.6662 16869.1593 295.0284 12928.4931 16900.1504 294.9841 PRESSURE: 57900 0 0 0 0 0 0 0 0 0 GPRESSURE: 57900 0 0 0 0 0 0 0 0 0 PRESSAVG: 57900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57900 0 0 0 0 0 0 0 0 0 ENERGY: 57900 1558.6458 2323.8954 2777.8230 210.3185 -27.8528 -961.4358 0.0000 7080.7549 3945.8061 16907.9550 295.4132 12962.1489 16942.1780 297.3187 PRESSURE: 58000 0 0 0 0 0 0 0 0 0 GPRESSURE: 58000 0 0 0 0 0 0 0 0 0 PRESSAVG: 58000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58000 0 0 0 0 0 0 0 0 0 TIMING: 58000 CPU: 145.375, 0.00187128/step Wall: 145.375, 0.00187128/step, 0.0220395 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 1534.5934 2308.4067 2803.4585 212.8891 -28.0103 -909.7502 0.0000 7070.0014 3927.3588 16918.9474 294.0321 12991.5887 16953.9242 298.0952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58100 0 0 0 0 0 0 0 0 0 GPRESSURE: 58100 0 0 0 0 0 0 0 0 0 PRESSAVG: 58100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58100 0 0 0 0 0 0 0 0 0 ENERGY: 58100 1532.6770 2275.4511 2783.1520 204.6295 -27.7888 -914.3127 0.0000 7071.9588 4035.3538 16961.1206 302.1174 12925.7668 16993.8345 298.6610 PRESSURE: 58200 0 0 0 0 0 0 0 0 0 GPRESSURE: 58200 0 0 0 0 0 0 0 0 0 PRESSAVG: 58200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58200 0 0 0 0 0 0 0 0 0 ENERGY: 58200 1498.0013 2292.2177 2787.5161 193.7843 -28.1616 -908.4066 0.0000 7075.6696 4051.5105 16962.1313 303.3271 12910.6208 16996.2500 299.1344 PRESSURE: 58300 0 0 0 0 0 0 0 0 0 GPRESSURE: 58300 0 0 0 0 0 0 0 0 0 PRESSAVG: 58300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58300 0 0 0 0 0 0 0 0 0 ENERGY: 58300 1539.2575 2255.6849 2818.9652 209.1067 -27.7479 -953.1211 0.0000 7077.8873 4011.8349 16931.8675 300.3566 12920.0327 16965.1800 298.8650 PRESSURE: 58400 0 0 0 0 0 0 0 0 0 GPRESSURE: 58400 0 0 0 0 0 0 0 0 0 PRESSAVG: 58400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58400 0 0 0 0 0 0 0 0 0 ENERGY: 58400 1529.1111 2231.7596 2764.5076 216.7930 -27.8861 -930.6881 0.0000 7074.6625 4027.9521 16886.2118 301.5633 12858.2598 16922.4379 297.7232 PRESSURE: 58500 0 0 0 0 0 0 0 0 0 GPRESSURE: 58500 0 0 0 0 0 0 0 0 0 PRESSAVG: 58500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58500 0 0 0 0 0 0 0 0 0 ENERGY: 58500 1483.8922 2300.7985 2759.7257 202.2887 -28.0568 -898.6354 0.0000 7073.5827 3903.6420 16797.2377 292.2565 12893.5957 16829.0577 294.2206 PRESSURE: 58600 0 0 0 0 0 0 0 0 0 GPRESSURE: 58600 0 0 0 0 0 0 0 0 0 PRESSAVG: 58600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58600 0 0 0 0 0 0 0 0 0 ENERGY: 58600 1567.0227 2239.5532 2745.5618 206.9519 -26.4868 -931.2632 0.0000 7081.6256 3952.5615 16835.5267 295.9190 12882.9652 16867.4458 295.0856 PRESSURE: 58700 0 0 0 0 0 0 0 0 0 GPRESSURE: 58700 0 0 0 0 0 0 0 0 0 PRESSAVG: 58700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58700 0 0 0 0 0 0 0 0 0 ENERGY: 58700 1556.2875 2270.7652 2753.8570 206.1559 -27.6291 -932.1044 0.0000 7084.1852 3955.2368 16866.7541 296.1193 12911.5173 16899.2517 293.6335 PRESSURE: 58800 0 0 0 0 0 0 0 0 0 GPRESSURE: 58800 0 0 0 0 0 0 0 0 0 PRESSAVG: 58800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58800 0 0 0 0 0 0 0 0 0 ENERGY: 58800 1509.1245 2266.2346 2752.0092 221.7484 -27.4294 -874.0135 0.0000 7075.7640 3886.9052 16810.3429 291.0035 12923.4377 16839.5403 293.5397 PRESSURE: 58900 0 0 0 0 0 0 0 0 0 GPRESSURE: 58900 0 0 0 0 0 0 0 0 0 PRESSAVG: 58900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58900 0 0 0 0 0 0 0 0 0 ENERGY: 58900 1509.9546 2302.2275 2826.5299 212.5777 -27.0609 -917.5491 0.0000 7073.4029 3894.8688 16874.9513 291.5997 12980.0825 16904.3579 294.1416 PRESSURE: 59000 0 0 0 0 0 0 0 0 0 GPRESSURE: 59000 0 0 0 0 0 0 0 0 0 PRESSAVG: 59000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59000 0 0 0 0 0 0 0 0 0 TIMING: 59000 CPU: 147.317, 0.00194218/step Wall: 147.317, 0.00194218/step, 0.0223351 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59000 1517.6655 2284.3862 2774.7164 211.0821 -27.1617 -946.2980 0.0000 7083.1201 3930.2473 16827.7579 294.2484 12897.5106 16862.2539 294.0904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59100 0 0 0 0 0 0 0 0 0 GPRESSURE: 59100 0 0 0 0 0 0 0 0 0 PRESSAVG: 59100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59100 0 0 0 0 0 0 0 0 0 ENERGY: 59100 1543.0337 2266.5610 2755.6204 215.0529 -26.7955 -926.4209 0.0000 7085.0885 3873.9551 16786.0953 290.0339 12912.1402 16818.2295 292.2876 PRESSURE: 59200 0 0 0 0 0 0 0 0 0 GPRESSURE: 59200 0 0 0 0 0 0 0 0 0 PRESSAVG: 59200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59200 0 0 0 0 0 0 0 0 0 ENERGY: 59200 1502.3473 2220.4642 2761.5491 208.8835 -26.4930 -936.8988 0.0000 7083.4030 3944.2709 16757.5262 295.2983 12813.2554 16789.4120 292.7115 PRESSURE: 59300 0 0 0 0 0 0 0 0 0 GPRESSURE: 59300 0 0 0 0 0 0 0 0 0 PRESSAVG: 59300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59300 0 0 0 0 0 0 0 0 0 ENERGY: 59300 1505.5669 2300.6217 2745.0144 216.3933 -26.6388 -974.4650 0.0000 7083.8301 3906.6280 16756.9506 292.4800 12850.3226 16790.6838 290.9030 PRESSURE: 59400 0 0 0 0 0 0 0 0 0 GPRESSURE: 59400 0 0 0 0 0 0 0 0 0 PRESSAVG: 59400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59400 0 0 0 0 0 0 0 0 0 ENERGY: 59400 1513.5630 2280.5491 2768.6886 207.1928 -27.5348 -935.0878 0.0000 7079.6346 3885.4900 16772.4957 290.8975 12887.0057 16801.7482 290.9767 PRESSURE: 59500 0 0 0 0 0 0 0 0 0 GPRESSURE: 59500 0 0 0 0 0 0 0 0 0 PRESSAVG: 59500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59500 0 0 0 0 0 0 0 0 0 ENERGY: 59500 1523.3810 2316.6291 2775.8099 212.1771 -26.6477 -956.9179 0.0000 7078.1830 3844.0316 16766.6461 287.7936 12922.6145 16797.6181 291.1263 PRESSURE: 59600 0 0 0 0 0 0 0 0 0 GPRESSURE: 59600 0 0 0 0 0 0 0 0 0 PRESSAVG: 59600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59600 0 0 0 0 0 0 0 0 0 ENERGY: 59600 1463.1782 2274.0385 2772.5281 215.1677 -27.4932 -935.4278 0.0000 7075.1097 3969.7297 16806.8309 297.2043 12837.1012 16841.1160 292.1787 PRESSURE: 59700 0 0 0 0 0 0 0 0 0 GPRESSURE: 59700 0 0 0 0 0 0 0 0 0 PRESSAVG: 59700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59700 0 0 0 0 0 0 0 0 0 ENERGY: 59700 1518.9848 2311.2830 2784.2071 197.8692 -27.7022 -919.3720 0.0000 7075.6883 3969.8340 16910.7923 297.2121 12940.9582 16939.2820 294.5863 PRESSURE: 59800 0 0 0 0 0 0 0 0 0 GPRESSURE: 59800 0 0 0 0 0 0 0 0 0 PRESSAVG: 59800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59800 0 0 0 0 0 0 0 0 0 ENERGY: 59800 1553.4753 2284.1235 2794.6073 207.2493 -27.7311 -924.0743 0.0000 7074.2704 3990.5042 16952.4245 298.7597 12961.9203 16983.1508 298.7490 PRESSURE: 59900 0 0 0 0 0 0 0 0 0 GPRESSURE: 59900 0 0 0 0 0 0 0 0 0 PRESSAVG: 59900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59900 0 0 0 0 0 0 0 0 0 ENERGY: 59900 1547.0871 2309.0360 2796.4436 201.1813 -26.5674 -940.6854 0.0000 7072.4010 3982.3530 16941.2492 298.1494 12958.8962 16977.1489 299.3101 PRESSURE: 60000 0 0 0 0 0 0 0 0 0 GPRESSURE: 60000 0 0 0 0 0 0 0 0 0 PRESSAVG: 60000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60000 0 0 0 0 0 0 0 0 0 TIMING: 60000 CPU: 149.161, 0.00184377/step Wall: 149.161, 0.00184377/step, 0.0206911 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 1596.1760 2363.4120 2788.6798 206.9504 -25.8880 -951.8953 0.0000 7079.5107 3934.9728 16991.9184 294.6022 13056.9456 17020.1452 298.8530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60100 0 0 0 0 0 0 0 0 0 GPRESSURE: 60100 0 0 0 0 0 0 0 0 0 PRESSAVG: 60100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60100 0 0 0 0 0 0 0 0 0 ENERGY: 60100 1540.2008 2334.4360 2799.2295 214.6081 -26.0727 -884.2664 0.0000 7067.8071 3995.0845 17041.0268 299.1026 13045.9423 17072.7116 300.8234 PRESSURE: 60200 0 0 0 0 0 0 0 0 0 GPRESSURE: 60200 0 0 0 0 0 0 0 0 0 PRESSAVG: 60200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60200 0 0 0 0 0 0 0 0 0 ENERGY: 60200 1560.5062 2351.0522 2772.1759 234.0739 -25.8458 -903.1965 0.0000 7066.8648 3970.2829 17025.9137 297.2457 13055.6308 17057.0605 301.1398 LDB: ============= START OF LOAD BALANCING ============== 150.562 LDB: ============== END OF LOAD BALANCING =============== 150.562 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 150.562 PRESSURE: 60300 0 0 0 0 0 0 0 0 0 GPRESSURE: 60300 0 0 0 0 0 0 0 0 0 PRESSAVG: 60300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60300 0 0 0 0 0 0 0 0 0 ENERGY: 60300 1597.9947 2312.8813 2783.6718 209.2383 -26.3282 -965.1890 0.0000 7074.8811 4027.6798 17014.8297 301.5429 12987.1499 17049.2894 300.1030 LDB: ============= START OF LOAD BALANCING ============== 150.733 LDB: Largest compute 1187 load 0.007594 is 5.0% of average load 0.151603 LDB: Average compute 0.000357 is 0.2% of average load 0.151603 LDB: TIME 150.733 LOAD: AVG 0.151603 MAX 0.162129 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.305 MB LDB: TIME 150.733 LOAD: AVG 0.151603 MAX 0.162129 PROXIES: TOTAL 118 MAXPE 38 MAXPATCH 3 RefineTorusLB MEM: 133.305 MB LDB: TIME 150.735 LOAD: AVG 0.151603 MAX 0.154028 PROXIES: TOTAL 115 MAXPE 38 MAXPATCH 3 RefineTorusLB MEM: 133.305 MB LDB: ============== END OF LOAD BALANCING =============== 150.735 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 150.736 PRESSURE: 60400 0 0 0 0 0 0 0 0 0 GPRESSURE: 60400 0 0 0 0 0 0 0 0 0 PRESSAVG: 60400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60400 0 0 0 0 0 0 0 0 0 ENERGY: 60400 1608.5563 2382.3615 2770.2017 219.8199 -27.1158 -956.7418 0.0000 7075.8909 3994.0631 17067.0359 299.0261 13072.9727 17099.6785 302.3361 PRESSURE: 60500 0 0 0 0 0 0 0 0 0 GPRESSURE: 60500 0 0 0 0 0 0 0 0 0 PRESSAVG: 60500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60500 0 0 0 0 0 0 0 0 0 ENERGY: 60500 1581.7134 2287.9999 2766.0141 208.9845 -27.0423 -950.1291 0.0000 7083.8616 4003.8813 16955.2833 299.7612 12951.4020 16985.7412 300.2073 PRESSURE: 60600 0 0 0 0 0 0 0 0 0 GPRESSURE: 60600 0 0 0 0 0 0 0 0 0 PRESSAVG: 60600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60600 0 0 0 0 0 0 0 0 0 ENERGY: 60600 1564.8957 2319.0063 2785.9608 206.4974 -26.3280 -944.3542 0.0000 7079.7697 4041.2723 17026.7201 302.5606 12985.4477 17054.5152 299.1920 PRESSURE: 60700 0 0 0 0 0 0 0 0 0 GPRESSURE: 60700 0 0 0 0 0 0 0 0 0 PRESSAVG: 60700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60700 0 0 0 0 0 0 0 0 0 ENERGY: 60700 1571.2874 2281.1659 2784.9311 227.8702 -25.6731 -957.3007 0.0000 7074.0121 4010.3287 16966.6215 300.2439 12956.2928 16997.5982 300.0111 PRESSURE: 60800 0 0 0 0 0 0 0 0 0 GPRESSURE: 60800 0 0 0 0 0 0 0 0 0 PRESSAVG: 60800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60800 0 0 0 0 0 0 0 0 0 ENERGY: 60800 1520.3174 2307.3278 2797.7907 206.6556 -26.0633 -883.8092 0.0000 7075.9260 4041.2970 17039.4419 302.5624 12998.1449 17072.6541 300.6093 PRESSURE: 60900 0 0 0 0 0 0 0 0 0 GPRESSURE: 60900 0 0 0 0 0 0 0 0 0 PRESSAVG: 60900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60900 0 0 0 0 0 0 0 0 0 ENERGY: 60900 1536.8344 2409.7483 2802.8770 208.6798 -26.5363 -944.3280 0.0000 7074.6582 3986.9877 17048.9210 298.4964 13061.9333 17082.0344 302.7731 PRESSURE: 61000 0 0 0 0 0 0 0 0 0 GPRESSURE: 61000 0 0 0 0 0 0 0 0 0 PRESSAVG: 61000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61000 0 0 0 0 0 0 0 0 0 TIMING: 61000 CPU: 150.988, 0.00182758/step Wall: 150.988, 0.00182758/step, 0.0200018 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61000 1596.2155 2314.4407 2797.0776 208.0340 -27.8264 -913.0681 0.0000 7078.3376 3948.4874 17001.6983 295.6140 13053.2109 17030.4982 302.8624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61100 0 0 0 0 0 0 0 0 0 GPRESSURE: 61100 0 0 0 0 0 0 0 0 0 PRESSAVG: 61100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61100 0 0 0 0 0 0 0 0 0 ENERGY: 61100 1567.4957 2260.6457 2807.4222 220.2156 -27.1806 -906.0233 0.0000 7081.2316 3949.6288 16953.4357 295.6994 13003.8069 16983.5283 299.1696 PRESSURE: 61200 0 0 0 0 0 0 0 0 0 GPRESSURE: 61200 0 0 0 0 0 0 0 0 0 PRESSAVG: 61200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61200 0 0 0 0 0 0 0 0 0 ENERGY: 61200 1540.5827 2305.0632 2743.6706 225.6714 -26.7724 -943.7209 0.0000 7080.3338 3958.8927 16883.7212 296.3930 12924.8284 16914.8043 296.0862 PRESSURE: 61300 0 0 0 0 0 0 0 0 0 GPRESSURE: 61300 0 0 0 0 0 0 0 0 0 PRESSAVG: 61300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61300 0 0 0 0 0 0 0 0 0 ENERGY: 61300 1557.8957 2314.5963 2789.9537 210.6031 -26.4307 -960.4524 0.0000 7079.2557 4010.7769 16976.1983 300.2774 12965.4214 17005.7114 298.9723 PRESSURE: 61400 0 0 0 0 0 0 0 0 0 GPRESSURE: 61400 0 0 0 0 0 0 0 0 0 PRESSAVG: 61400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61400 0 0 0 0 0 0 0 0 0 ENERGY: 61400 1584.1388 2257.3117 2806.8526 227.6634 -27.1109 -953.7855 0.0000 7085.8415 3968.8676 16949.7792 297.1398 12980.9116 16980.9612 299.6375 PRESSURE: 61500 0 0 0 0 0 0 0 0 0 GPRESSURE: 61500 0 0 0 0 0 0 0 0 0 PRESSAVG: 61500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61500 0 0 0 0 0 0 0 0 0 ENERGY: 61500 1529.6600 2349.7822 2767.6057 221.6736 -26.3684 -923.0068 0.0000 7079.2461 3990.1812 16988.7734 298.7355 12998.5922 17018.9092 299.2148 PRESSURE: 61600 0 0 0 0 0 0 0 0 0 GPRESSURE: 61600 0 0 0 0 0 0 0 0 0 PRESSAVG: 61600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61600 0 0 0 0 0 0 0 0 0 ENERGY: 61600 1540.6696 2342.8265 2825.0169 207.3993 -26.1331 -938.8074 0.0000 7080.4946 3956.3347 16987.8012 296.2015 13031.4665 17012.8943 298.7948 PRESSURE: 61700 0 0 0 0 0 0 0 0 0 GPRESSURE: 61700 0 0 0 0 0 0 0 0 0 PRESSAVG: 61700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61700 0 0 0 0 0 0 0 0 0 ENERGY: 61700 1594.3461 2308.8030 2789.9307 215.9900 -26.7625 -915.0027 0.0000 7080.1763 3961.8017 17009.2825 296.6108 13047.4808 17042.3784 298.0195 PRESSURE: 61800 0 0 0 0 0 0 0 0 0 GPRESSURE: 61800 0 0 0 0 0 0 0 0 0 PRESSAVG: 61800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61800 0 0 0 0 0 0 0 0 0 ENERGY: 61800 1524.9207 2341.0970 2773.4587 219.4051 -25.8545 -969.3667 0.0000 7081.8109 4031.4106 16976.8818 301.8222 12945.4712 17006.3845 299.4034 PRESSURE: 61900 0 0 0 0 0 0 0 0 0 GPRESSURE: 61900 0 0 0 0 0 0 0 0 0 PRESSAVG: 61900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61900 0 0 0 0 0 0 0 0 0 ENERGY: 61900 1540.3484 2371.1100 2813.1845 222.2921 -27.2869 -916.1219 0.0000 7075.2125 3917.2368 16995.9756 293.2743 13078.7388 17024.4624 300.1642 PRESSURE: 62000 0 0 0 0 0 0 0 0 0 GPRESSURE: 62000 0 0 0 0 0 0 0 0 0 PRESSAVG: 62000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62000 0 0 0 0 0 0 0 0 0 TIMING: 62000 CPU: 152.79, 0.00180142/step Wall: 152.79, 0.00180142/step, 0.0192152 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 1500.3734 2299.7359 2817.7673 230.4448 -27.6284 -908.8208 0.0000 7077.5969 3999.7471 16989.2161 299.4517 12989.4690 17017.9070 299.0530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62100 0 0 0 0 0 0 0 0 0 GPRESSURE: 62100 0 0 0 0 0 0 0 0 0 PRESSAVG: 62100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62100 0 0 0 0 0 0 0 0 0 ENERGY: 62100 1517.6582 2300.5789 2816.6846 222.4025 -28.0400 -938.4139 0.0000 7086.6751 4091.8610 17069.4065 306.3480 12977.5454 17101.8209 300.7913 PRESSURE: 62200 0 0 0 0 0 0 0 0 0 GPRESSURE: 62200 0 0 0 0 0 0 0 0 0 PRESSAVG: 62200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62200 0 0 0 0 0 0 0 0 0 ENERGY: 62200 1548.8310 2339.0250 2811.5607 211.8194 -26.3357 -972.6134 0.0000 7087.4635 4053.2738 17053.0244 303.4591 12999.7506 17087.9857 301.0074 PRESSURE: 62300 0 0 0 0 0 0 0 0 0 GPRESSURE: 62300 0 0 0 0 0 0 0 0 0 PRESSAVG: 62300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62300 0 0 0 0 0 0 0 0 0 ENERGY: 62300 1564.6218 2274.0408 2815.6906 219.9927 -26.8296 -945.2490 0.0000 7081.7331 4069.7222 17053.7226 304.6905 12984.0004 17085.4350 301.7668 PRESSURE: 62400 0 0 0 0 0 0 0 0 0 GPRESSURE: 62400 0 0 0 0 0 0 0 0 0 PRESSAVG: 62400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62400 0 0 0 0 0 0 0 0 0 ENERGY: 62400 1542.9250 2251.7886 2837.6168 209.9698 -26.4831 -893.4390 0.0000 7077.4817 3956.8072 16956.6672 296.2368 12999.8600 16990.7059 298.5902 PRESSURE: 62500 0 0 0 0 0 0 0 0 0 GPRESSURE: 62500 0 0 0 0 0 0 0 0 0 PRESSAVG: 62500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62500 0 0 0 0 0 0 0 0 0 ENERGY: 62500 1518.8748 2350.1647 2798.1982 202.5972 -26.4836 -959.7685 0.0000 7083.8925 3957.1351 16924.6104 296.2614 12967.4753 16955.1378 297.6131 PRESSURE: 62600 0 0 0 0 0 0 0 0 0 GPRESSURE: 62600 0 0 0 0 0 0 0 0 0 PRESSAVG: 62600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62600 0 0 0 0 0 0 0 0 0 ENERGY: 62600 1554.9255 2298.1148 2801.5356 223.5650 -25.8992 -952.4932 0.0000 7091.5626 3953.9297 16945.2408 296.0214 12991.3111 16974.7231 297.3824 PRESSURE: 62700 0 0 0 0 0 0 0 0 0 GPRESSURE: 62700 0 0 0 0 0 0 0 0 0 PRESSAVG: 62700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62700 0 0 0 0 0 0 0 0 0 ENERGY: 62700 1530.5905 2321.3331 2816.0902 211.6851 -26.7451 -915.1796 0.0000 7085.6929 3947.9987 16971.4658 295.5774 13023.4671 17002.5176 298.4644 PRESSURE: 62800 0 0 0 0 0 0 0 0 0 GPRESSURE: 62800 0 0 0 0 0 0 0 0 0 PRESSAVG: 62800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62800 0 0 0 0 0 0 0 0 0 ENERGY: 62800 1494.9683 2243.7006 2809.1129 229.3297 -27.1495 -916.4031 0.0000 7083.9672 4019.6447 16937.1707 300.9413 12917.5260 16973.0997 296.6723 PRESSURE: 62900 0 0 0 0 0 0 0 0 0 GPRESSURE: 62900 0 0 0 0 0 0 0 0 0 PRESSAVG: 62900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62900 0 0 0 0 0 0 0 0 0 ENERGY: 62900 1517.5508 2374.6449 2807.4378 205.1125 -27.5788 -923.0675 0.0000 7082.8148 3935.4984 16972.4131 294.6415 13036.9147 17005.1727 299.5084 PRESSURE: 63000 0 0 0 0 0 0 0 0 0 GPRESSURE: 63000 0 0 0 0 0 0 0 0 0 PRESSAVG: 63000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63000 0 0 0 0 0 0 0 0 0 TIMING: 63000 CPU: 154.622, 0.00183206/step Wall: 154.622, 0.00183206/step, 0.019033 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63000 1541.4056 2324.1097 2773.3388 210.6414 -27.7623 -919.9444 0.0000 7079.0401 3927.0324 16907.8614 294.0077 12980.8290 16939.6074 298.0402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63100 0 0 0 0 0 0 0 0 0 GPRESSURE: 63100 0 0 0 0 0 0 0 0 0 PRESSAVG: 63100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63100 0 0 0 0 0 0 0 0 0 ENERGY: 63100 1482.9064 2287.7010 2793.4366 219.8711 -27.2555 -896.5870 0.0000 7071.7750 4007.0239 16938.8714 299.9965 12931.8476 16973.8342 297.4799 PRESSURE: 63200 0 0 0 0 0 0 0 0 0 GPRESSURE: 63200 0 0 0 0 0 0 0 0 0 PRESSAVG: 63200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63200 0 0 0 0 0 0 0 0 0 ENERGY: 63200 1529.7958 2323.8180 2822.5772 218.2411 -28.6176 -974.9588 0.0000 7077.7396 3934.1045 16902.6998 294.5371 12968.5953 16933.2858 297.6127 PRESSURE: 63300 0 0 0 0 0 0 0 0 0 GPRESSURE: 63300 0 0 0 0 0 0 0 0 0 PRESSAVG: 63300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63300 0 0 0 0 0 0 0 0 0 ENERGY: 63300 1491.5301 2267.4331 2830.0173 208.8016 -29.0349 -929.8036 0.0000 7073.3689 4067.3659 16979.6784 304.5141 12912.3125 17014.5180 297.6136 PRESSURE: 63400 0 0 0 0 0 0 0 0 0 GPRESSURE: 63400 0 0 0 0 0 0 0 0 0 PRESSAVG: 63400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63400 0 0 0 0 0 0 0 0 0 ENERGY: 63400 1502.5447 2300.5170 2820.0165 223.3692 -28.9247 -894.1052 0.0000 7074.9978 3944.2188 16942.6341 295.2944 12998.4153 16973.6468 297.3850 PRESSURE: 63500 0 0 0 0 0 0 0 0 0 GPRESSURE: 63500 0 0 0 0 0 0 0 0 0 PRESSAVG: 63500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63500 0 0 0 0 0 0 0 0 0 ENERGY: 63500 1506.3178 2307.4021 2810.8828 226.3368 -28.4868 -949.4101 0.0000 7075.7442 4007.1066 16955.8933 300.0026 12948.7867 16990.6408 298.4456 PRESSURE: 63600 0 0 0 0 0 0 0 0 0 GPRESSURE: 63600 0 0 0 0 0 0 0 0 0 PRESSAVG: 63600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63600 0 0 0 0 0 0 0 0 0 ENERGY: 63600 1493.2657 2305.0316 2792.5521 223.4774 -28.3961 -945.7079 0.0000 7078.1939 3992.4948 16910.9115 298.9087 12918.4167 16940.6585 297.8947 PRESSURE: 63700 0 0 0 0 0 0 0 0 0 GPRESSURE: 63700 0 0 0 0 0 0 0 0 0 PRESSAVG: 63700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63700 0 0 0 0 0 0 0 0 0 ENERGY: 63700 1526.1474 2317.2598 2789.3584 218.2532 -28.9025 -970.9266 0.0000 7083.5055 3917.7282 16852.4234 293.3111 12934.6952 16884.8673 296.8914 PRESSURE: 63800 0 0 0 0 0 0 0 0 0 GPRESSURE: 63800 0 0 0 0 0 0 0 0 0 PRESSAVG: 63800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63800 0 0 0 0 0 0 0 0 0 ENERGY: 63800 1490.6513 2262.2201 2787.1206 217.0371 -28.9659 -954.8054 0.0000 7074.2082 3930.7584 16778.2245 294.2866 12847.4660 16809.8469 292.8327 PRESSURE: 63900 0 0 0 0 0 0 0 0 0 GPRESSURE: 63900 0 0 0 0 0 0 0 0 0 PRESSAVG: 63900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63900 0 0 0 0 0 0 0 0 0 ENERGY: 63900 1517.7459 2285.1996 2795.7507 211.6326 -27.1458 -925.3829 0.0000 7070.4466 3963.4045 16891.6512 296.7308 12928.2467 16920.7284 292.6472 PRESSURE: 64000 0 0 0 0 0 0 0 0 0 GPRESSURE: 64000 0 0 0 0 0 0 0 0 0 PRESSAVG: 64000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64000 0 0 0 0 0 0 0 0 0 TIMING: 64000 CPU: 156.438, 0.00181607/step Wall: 156.438, 0.00181607/step, 0.0183625 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 1537.4464 2292.9996 2803.2005 226.2539 -26.6322 -940.5879 0.0000 7081.6959 3885.4181 16859.7942 290.8921 12974.3761 16892.3370 295.3575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64100 0 0 0 0 0 0 0 0 0 GPRESSURE: 64100 0 0 0 0 0 0 0 0 0 PRESSAVG: 64100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64100 0 0 0 0 0 0 0 0 0 ENERGY: 64100 1531.3432 2309.6151 2810.5181 202.7665 -26.8194 -924.1478 0.0000 7071.9106 3924.0107 16899.1971 293.7815 12975.1863 16930.2609 296.6969 PRESSURE: 64200 0 0 0 0 0 0 0 0 0 GPRESSURE: 64200 0 0 0 0 0 0 0 0 0 PRESSAVG: 64200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64200 0 0 0 0 0 0 0 0 0 ENERGY: 64200 1481.7384 2275.8999 2813.4735 216.9888 -27.9726 -923.2061 0.0000 7063.8090 4009.5871 16910.3179 300.1884 12900.7308 16942.9161 296.8380 LDB: ============= START OF LOAD BALANCING ============== 157.832 LDB: ============== END OF LOAD BALANCING =============== 157.832 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 157.833 PRESSURE: 64300 0 0 0 0 0 0 0 0 0 GPRESSURE: 64300 0 0 0 0 0 0 0 0 0 PRESSAVG: 64300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64300 0 0 0 0 0 0 0 0 0 ENERGY: 64300 1563.0875 2278.8161 2779.1847 217.2410 -27.7675 -948.3736 0.0000 7071.6533 3974.4409 16908.2823 297.5570 12933.8415 16939.7810 296.3277 LDB: ============= START OF LOAD BALANCING ============== 158.012 LDB: Largest compute 1187 load 0.007763 is 4.9% of average load 0.157977 LDB: Average compute 0.000367 is 0.2% of average load 0.157977 LDB: TIME 158.012 LOAD: AVG 0.157977 MAX 0.17118 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.305 MB LDB: TIME 158.012 LOAD: AVG 0.157977 MAX 0.17118 PROXIES: TOTAL 115 MAXPE 38 MAXPATCH 3 RefineTorusLB MEM: 133.305 MB LDB: TIME 158.013 LOAD: AVG 0.157977 MAX 0.160513 PROXIES: TOTAL 115 MAXPE 38 MAXPATCH 3 RefineTorusLB MEM: 133.305 MB LDB: ============== END OF LOAD BALANCING =============== 158.013 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 158.013 PRESSURE: 64400 0 0 0 0 0 0 0 0 0 GPRESSURE: 64400 0 0 0 0 0 0 0 0 0 PRESSAVG: 64400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64400 0 0 0 0 0 0 0 0 0 ENERGY: 64400 1546.6984 2328.6582 2810.9341 227.9944 -27.0866 -928.2326 0.0000 7066.7789 3888.5360 16914.2810 291.1255 13025.7450 16946.8505 296.0861 PRESSURE: 64500 0 0 0 0 0 0 0 0 0 GPRESSURE: 64500 0 0 0 0 0 0 0 0 0 PRESSAVG: 64500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64500 0 0 0 0 0 0 0 0 0 ENERGY: 64500 1534.1130 2282.9153 2781.7200 212.7238 -27.2622 -967.7349 0.0000 7068.8615 3975.7146 16861.0512 297.6524 12885.3365 16898.2684 296.3454 PRESSURE: 64600 0 0 0 0 0 0 0 0 0 GPRESSURE: 64600 0 0 0 0 0 0 0 0 0 PRESSAVG: 64600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64600 0 0 0 0 0 0 0 0 0 ENERGY: 64600 1557.1028 2294.2020 2812.9473 204.3406 -27.5555 -937.0166 0.0000 7066.7438 3969.8465 16940.6110 297.2131 12970.7645 16972.3024 296.0241 PRESSURE: 64700 0 0 0 0 0 0 0 0 0 GPRESSURE: 64700 0 0 0 0 0 0 0 0 0 PRESSAVG: 64700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64700 0 0 0 0 0 0 0 0 0 ENERGY: 64700 1564.6544 2224.1956 2787.0471 224.8007 -27.4360 -908.1288 0.0000 7067.1187 4009.9347 16942.1865 300.2144 12932.2517 16978.6995 298.4542 PRESSURE: 64800 0 0 0 0 0 0 0 0 0 GPRESSURE: 64800 0 0 0 0 0 0 0 0 0 PRESSAVG: 64800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64800 0 0 0 0 0 0 0 0 0 ENERGY: 64800 1579.6560 2339.9746 2774.7582 210.5077 -27.6299 -941.1078 0.0000 7072.5395 3933.4791 16942.1774 294.4903 13008.6983 16971.2386 298.3115 PRESSURE: 64900 0 0 0 0 0 0 0 0 0 GPRESSURE: 64900 0 0 0 0 0 0 0 0 0 PRESSAVG: 64900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64900 0 0 0 0 0 0 0 0 0 ENERGY: 64900 1567.1130 2331.7746 2782.4143 224.8201 -27.8028 -940.0430 0.0000 7078.8834 3915.5224 16932.6821 293.1460 13017.1596 16961.4136 298.7328 PRESSURE: 65000 0 0 0 0 0 0 0 0 0 GPRESSURE: 65000 0 0 0 0 0 0 0 0 0 PRESSAVG: 65000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65000 0 0 0 0 0 0 0 0 0 TIMING: 65000 CPU: 158.229, 0.0017916/step Wall: 158.229, 0.0017916/step, 0.0176174 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65000 1511.9341 2313.8555 2755.9521 212.1033 -27.8845 -921.3733 0.0000 7084.5749 3944.9276 16874.0896 295.3475 12929.1620 16906.6546 297.4311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65100 0 0 0 0 0 0 0 0 0 GPRESSURE: 65100 0 0 0 0 0 0 0 0 0 PRESSAVG: 65100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65100 0 0 0 0 0 0 0 0 0 ENERGY: 65100 1530.8769 2269.8514 2782.4642 202.6294 -28.5611 -955.8752 0.0000 7085.2654 3953.6739 16840.3249 296.0023 12886.6510 16867.8797 294.3515 PRESSURE: 65200 0 0 0 0 0 0 0 0 0 GPRESSURE: 65200 0 0 0 0 0 0 0 0 0 PRESSAVG: 65200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65200 0 0 0 0 0 0 0 0 0 ENERGY: 65200 1544.9582 2269.7461 2784.7894 216.5909 -27.3873 -932.6890 0.0000 7079.5753 3965.6025 16901.1861 296.8953 12935.5836 16932.7678 295.6998 PRESSURE: 65300 0 0 0 0 0 0 0 0 0 GPRESSURE: 65300 0 0 0 0 0 0 0 0 0 PRESSAVG: 65300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65300 0 0 0 0 0 0 0 0 0 ENERGY: 65300 1529.9773 2318.3147 2794.0677 215.1203 -28.3607 -918.1674 0.0000 7070.5842 3978.5916 16960.1276 297.8678 12981.5360 16995.9646 297.6213 PRESSURE: 65400 0 0 0 0 0 0 0 0 0 GPRESSURE: 65400 0 0 0 0 0 0 0 0 0 PRESSAVG: 65400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65400 0 0 0 0 0 0 0 0 0 ENERGY: 65400 1544.4969 2296.7299 2804.3045 211.4709 -27.4533 -988.0062 0.0000 7072.2163 4040.6053 16954.3643 302.5106 12913.7589 16984.6910 299.4864 PRESSURE: 65500 0 0 0 0 0 0 0 0 0 GPRESSURE: 65500 0 0 0 0 0 0 0 0 0 PRESSAVG: 65500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65500 0 0 0 0 0 0 0 0 0 ENERGY: 65500 1543.8811 2382.2925 2804.6667 224.5071 -26.8693 -955.7801 0.0000 7070.6617 3937.4760 16980.8357 294.7896 13043.3596 17012.6208 298.4136 PRESSURE: 65600 0 0 0 0 0 0 0 0 0 GPRESSURE: 65600 0 0 0 0 0 0 0 0 0 PRESSAVG: 65600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65600 0 0 0 0 0 0 0 0 0 ENERGY: 65600 1491.5960 2353.6647 2785.6632 221.4501 -27.6776 -969.4405 0.0000 7072.2620 4009.1904 16936.7084 300.1587 12927.5179 16969.4653 299.0934 PRESSURE: 65700 0 0 0 0 0 0 0 0 0 GPRESSURE: 65700 0 0 0 0 0 0 0 0 0 PRESSAVG: 65700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65700 0 0 0 0 0 0 0 0 0 ENERGY: 65700 1538.8612 2283.5240 2798.0281 201.6266 -27.1816 -960.3212 0.0000 7074.0921 4031.2888 16939.9180 301.8131 12908.6292 16973.9097 299.5258 PRESSURE: 65800 0 0 0 0 0 0 0 0 0 GPRESSURE: 65800 0 0 0 0 0 0 0 0 0 PRESSAVG: 65800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65800 0 0 0 0 0 0 0 0 0 ENERGY: 65800 1529.0681 2356.7195 2773.7157 214.3866 -27.3010 -966.4870 0.0000 7073.4462 3976.8461 16930.3942 297.7371 12953.5481 16963.9496 298.4981 PRESSURE: 65900 0 0 0 0 0 0 0 0 0 GPRESSURE: 65900 0 0 0 0 0 0 0 0 0 PRESSAVG: 65900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65900 0 0 0 0 0 0 0 0 0 ENERGY: 65900 1592.7079 2254.3863 2789.3286 224.1708 -27.9687 -907.3699 0.0000 7067.0475 4033.8463 17026.1488 302.0046 12992.3025 17059.2230 300.4148 PRESSURE: 66000 0 0 0 0 0 0 0 0 0 GPRESSURE: 66000 0 0 0 0 0 0 0 0 0 PRESSAVG: 66000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66000 0 0 0 0 0 0 0 0 0 TIMING: 66000 CPU: 160.078, 0.00184884/step Wall: 160.078, 0.00184884/step, 0.0176667 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 1509.6171 2335.6749 2831.5657 216.6920 -27.5575 -949.5476 0.0000 7068.6485 3951.3922 16936.4853 295.8314 12985.0931 16973.4491 300.3457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66100 0 0 0 0 0 0 0 0 0 GPRESSURE: 66100 0 0 0 0 0 0 0 0 0 PRESSAVG: 66100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66100 0 0 0 0 0 0 0 0 0 ENERGY: 66100 1526.7945 2365.9675 2812.0774 226.0053 -26.7763 -957.8085 0.0000 7074.0247 3963.9450 16984.2296 296.7712 13020.2847 17013.4175 299.8252 PRESSURE: 66200 0 0 0 0 0 0 0 0 0 GPRESSURE: 66200 0 0 0 0 0 0 0 0 0 PRESSAVG: 66200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66200 0 0 0 0 0 0 0 0 0 ENERGY: 66200 1566.4239 2334.0930 2790.0943 224.0410 -26.0255 -958.9723 0.0000 7073.4894 3981.4610 16984.6046 298.0826 13003.1437 17013.7019 300.2745 PRESSURE: 66300 0 0 0 0 0 0 0 0 0 GPRESSURE: 66300 0 0 0 0 0 0 0 0 0 PRESSAVG: 66300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66300 0 0 0 0 0 0 0 0 0 ENERGY: 66300 1611.1682 2275.0851 2781.4948 209.1789 -26.9828 -938.4395 0.0000 7074.4244 3991.6780 16977.6072 298.8475 12985.9292 17004.5509 298.7332 PRESSURE: 66400 0 0 0 0 0 0 0 0 0 GPRESSURE: 66400 0 0 0 0 0 0 0 0 0 PRESSAVG: 66400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66400 0 0 0 0 0 0 0 0 0 ENERGY: 66400 1580.2027 2265.3192 2802.8029 211.8027 -27.4079 -927.1179 0.0000 7079.3284 3960.2612 16945.1913 296.4954 12984.9301 16974.8483 298.6848 PRESSURE: 66500 0 0 0 0 0 0 0 0 0 GPRESSURE: 66500 0 0 0 0 0 0 0 0 0 PRESSAVG: 66500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66500 0 0 0 0 0 0 0 0 0 ENERGY: 66500 1524.8278 2307.2850 2787.8859 211.3995 -27.1888 -920.3942 0.0000 7081.4606 3978.1861 16943.4619 297.8374 12965.2758 16978.6080 297.5373 PRESSURE: 66600 0 0 0 0 0 0 0 0 0 GPRESSURE: 66600 0 0 0 0 0 0 0 0 0 PRESSAVG: 66600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66600 0 0 0 0 0 0 0 0 0 ENERGY: 66600 1532.8385 2314.5190 2808.7169 222.2924 -27.0437 -981.1766 0.0000 7079.1512 3976.4661 16925.7637 297.7087 12949.2977 16959.2078 298.7812 PRESSURE: 66700 0 0 0 0 0 0 0 0 0 GPRESSURE: 66700 0 0 0 0 0 0 0 0 0 PRESSAVG: 66700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66700 0 0 0 0 0 0 0 0 0 ENERGY: 66700 1517.8276 2311.2137 2779.2629 205.7684 -26.7466 -899.4441 0.0000 7075.7963 3979.4156 16943.0939 297.9295 12963.6782 16974.0372 298.3763 PRESSURE: 66800 0 0 0 0 0 0 0 0 0 GPRESSURE: 66800 0 0 0 0 0 0 0 0 0 PRESSAVG: 66800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66800 0 0 0 0 0 0 0 0 0 ENERGY: 66800 1514.7557 2327.0316 2829.0626 196.2982 -26.5753 -958.0646 0.0000 7084.2496 3970.0474 16936.8052 297.2281 12966.7579 16968.8438 298.4079 PRESSURE: 66900 0 0 0 0 0 0 0 0 0 GPRESSURE: 66900 0 0 0 0 0 0 0 0 0 PRESSAVG: 66900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66900 0 0 0 0 0 0 0 0 0 ENERGY: 66900 1568.9404 2391.3536 2771.9213 213.7248 -26.0415 -969.6529 0.0000 7079.4214 3897.2218 16926.8891 291.7758 13029.6672 16956.8923 297.7053 PRESSURE: 67000 0 0 0 0 0 0 0 0 0 GPRESSURE: 67000 0 0 0 0 0 0 0 0 0 PRESSAVG: 67000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67000 0 0 0 0 0 0 0 0 0 TIMING: 67000 CPU: 161.921, 0.0018431/step Wall: 161.921, 0.0018431/step, 0.0170999 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67000 1528.3397 2290.0132 2791.2494 203.7603 -25.2512 -943.3102 0.0000 7079.7748 4050.1397 16974.7157 303.2244 12924.5760 17005.5520 298.9399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67100 0 0 0 0 0 0 0 0 0 GPRESSURE: 67100 0 0 0 0 0 0 0 0 0 PRESSAVG: 67100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67100 0 0 0 0 0 0 0 0 0 ENERGY: 67100 1564.4552 2292.9704 2765.2320 209.2158 -26.8052 -933.8579 0.0000 7076.4054 3993.2976 16940.9132 298.9688 12947.6156 16970.4739 300.0288 PRESSURE: 67200 0 0 0 0 0 0 0 0 0 GPRESSURE: 67200 0 0 0 0 0 0 0 0 0 PRESSAVG: 67200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67200 0 0 0 0 0 0 0 0 0 ENERGY: 67200 1543.8205 2314.9482 2778.5290 207.3794 -27.4680 -916.6017 0.0000 7077.7267 3965.1751 16943.5092 296.8633 12978.3342 16973.7060 298.8612 PRESSURE: 67300 0 0 0 0 0 0 0 0 0 GPRESSURE: 67300 0 0 0 0 0 0 0 0 0 PRESSAVG: 67300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67300 0 0 0 0 0 0 0 0 0 ENERGY: 67300 1538.4297 2316.2874 2768.4359 211.8612 -27.1657 -960.8004 0.0000 7076.3902 3997.3747 16920.8132 299.2740 12923.4384 16956.2849 299.2408 PRESSURE: 67400 0 0 0 0 0 0 0 0 0 GPRESSURE: 67400 0 0 0 0 0 0 0 0 0 PRESSAVG: 67400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67400 0 0 0 0 0 0 0 0 0 ENERGY: 67400 1514.8289 2299.6813 2779.9716 205.3527 -26.9988 -897.7053 0.0000 7073.9593 3982.1634 16931.2531 298.1352 12949.0896 16966.0251 297.5163 PRESSURE: 67500 0 0 0 0 0 0 0 0 0 GPRESSURE: 67500 0 0 0 0 0 0 0 0 0 PRESSAVG: 67500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67500 0 0 0 0 0 0 0 0 0 ENERGY: 67500 1556.1517 2293.6419 2767.2988 224.1628 -28.0025 -996.7296 0.0000 7078.3196 4001.4301 16896.2727 299.5777 12894.8426 16931.9488 298.1327 PRESSURE: 67600 0 0 0 0 0 0 0 0 0 GPRESSURE: 67600 0 0 0 0 0 0 0 0 0 PRESSAVG: 67600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67600 0 0 0 0 0 0 0 0 0 ENERGY: 67600 1571.4178 2287.2270 2782.8069 214.1838 -27.1280 -934.2797 0.0000 7073.0253 3904.5123 16871.7654 292.3216 12967.2531 16903.0307 296.5832 PRESSURE: 67700 0 0 0 0 0 0 0 0 0 GPRESSURE: 67700 0 0 0 0 0 0 0 0 0 PRESSAVG: 67700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67700 0 0 0 0 0 0 0 0 0 ENERGY: 67700 1563.5805 2319.2232 2744.6192 210.1916 -28.1462 -952.9391 0.0000 7074.5611 3975.2651 16906.3553 297.6187 12931.0902 16940.8546 295.8692 PRESSURE: 67800 0 0 0 0 0 0 0 0 0 GPRESSURE: 67800 0 0 0 0 0 0 0 0 0 PRESSAVG: 67800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67800 0 0 0 0 0 0 0 0 0 ENERGY: 67800 1507.3946 2279.3064 2775.1505 211.4928 -27.9484 -943.8504 0.0000 7069.0086 3988.3168 16858.8709 298.5959 12870.5541 16888.7154 297.7227 PRESSURE: 67900 0 0 0 0 0 0 0 0 0 GPRESSURE: 67900 0 0 0 0 0 0 0 0 0 PRESSAVG: 67900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67900 0 0 0 0 0 0 0 0 0 ENERGY: 67900 1553.3830 2370.4823 2764.3697 196.8604 -27.9204 -950.6645 0.0000 7075.2404 3924.3604 16906.1112 293.8076 12981.7508 16932.9589 297.6193 PRESSURE: 68000 0 0 0 0 0 0 0 0 0 GPRESSURE: 68000 0 0 0 0 0 0 0 0 0 PRESSAVG: 68000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68000 0 0 0 0 0 0 0 0 0 TIMING: 68000 CPU: 163.734, 0.00181259/step Wall: 163.734, 0.00181259/step, 0.0163133 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 1554.8781 2332.1731 2779.2752 229.9233 -28.7094 -936.6583 0.0000 7075.4888 3982.9756 16989.3462 298.1960 13006.3706 17022.7029 299.6302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68100 0 0 0 0 0 0 0 0 0 GPRESSURE: 68100 0 0 0 0 0 0 0 0 0 PRESSAVG: 68100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68100 0 0 0 0 0 0 0 0 0 ENERGY: 68100 1584.4664 2294.2994 2796.9254 228.5545 -26.7874 -964.3000 0.0000 7082.9998 3992.7816 16988.9397 298.9302 12996.1581 17022.6127 299.9937 PRESSURE: 68200 0 0 0 0 0 0 0 0 0 GPRESSURE: 68200 0 0 0 0 0 0 0 0 0 PRESSAVG: 68200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68200 0 0 0 0 0 0 0 0 0 ENERGY: 68200 1536.5799 2297.2142 2751.0690 204.6985 -26.3100 -927.5996 0.0000 7083.1262 4062.8831 16981.6612 304.1785 12918.7781 17016.9970 301.6788 LDB: ============= START OF LOAD BALANCING ============== 165.17 LDB: ============== END OF LOAD BALANCING =============== 165.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 165.17 PRESSURE: 68300 0 0 0 0 0 0 0 0 0 GPRESSURE: 68300 0 0 0 0 0 0 0 0 0 PRESSAVG: 68300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68300 0 0 0 0 0 0 0 0 0 ENERGY: 68300 1532.2438 2266.7915 2775.3815 214.6675 -26.8058 -925.2700 0.0000 7077.6305 3971.9276 16886.5665 297.3689 12914.6389 16920.6224 298.4697 LDB: ============= START OF LOAD BALANCING ============== 165.365 LDB: Largest compute 1187 load 0.009882 is 6.2% of average load 0.160627 LDB: Average compute 0.000390 is 0.2% of average load 0.160627 LDB: TIME 165.366 LOAD: AVG 0.160627 MAX 0.194087 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.305 MB LDB: TIME 165.366 LOAD: AVG 0.160627 MAX 0.194087 PROXIES: TOTAL 115 MAXPE 38 MAXPATCH 3 RefineTorusLB MEM: 133.305 MB LDB: TIME 165.366 LOAD: AVG 0.160627 MAX 0.162908 PROXIES: TOTAL 107 MAXPE 38 MAXPATCH 3 RefineTorusLB MEM: 133.305 MB LDB: ============== END OF LOAD BALANCING =============== 165.366 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 165.367 PRESSURE: 68400 0 0 0 0 0 0 0 0 0 GPRESSURE: 68400 0 0 0 0 0 0 0 0 0 PRESSAVG: 68400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68400 0 0 0 0 0 0 0 0 0 ENERGY: 68400 1514.3434 2310.7064 2769.3118 219.3044 -26.8308 -932.3320 0.0000 7066.7835 3958.3092 16879.5959 296.3493 12921.2867 16913.3965 298.5438 PRESSURE: 68500 0 0 0 0 0 0 0 0 0 GPRESSURE: 68500 0 0 0 0 0 0 0 0 0 PRESSAVG: 68500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68500 0 0 0 0 0 0 0 0 0 ENERGY: 68500 1536.3232 2322.1619 2806.1540 200.5861 -27.1977 -995.4010 0.0000 7081.1122 3987.0433 16910.7821 298.5006 12923.7388 16944.1513 297.6773 PRESSURE: 68600 0 0 0 0 0 0 0 0 0 GPRESSURE: 68600 0 0 0 0 0 0 0 0 0 PRESSAVG: 68600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68600 0 0 0 0 0 0 0 0 0 ENERGY: 68600 1537.2257 2329.8047 2774.6803 208.7277 -27.2491 -956.1664 0.0000 7074.4084 3982.8072 16924.2385 298.1834 12941.4313 16960.1226 299.1005 PRESSURE: 68700 0 0 0 0 0 0 0 0 0 GPRESSURE: 68700 0 0 0 0 0 0 0 0 0 PRESSAVG: 68700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68700 0 0 0 0 0 0 0 0 0 ENERGY: 68700 1579.9834 2304.3207 2787.1375 219.9273 -27.6307 -956.8034 0.0000 7080.3470 3951.0973 16938.3790 295.8094 12987.2817 16970.9830 298.6845 PRESSURE: 68800 0 0 0 0 0 0 0 0 0 GPRESSURE: 68800 0 0 0 0 0 0 0 0 0 PRESSAVG: 68800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68800 0 0 0 0 0 0 0 0 0 ENERGY: 68800 1565.0647 2335.9104 2753.2474 210.1655 -27.9308 -929.1158 0.0000 7074.8481 3912.4901 16894.6795 292.9189 12982.1895 16925.4387 296.2111 PRESSURE: 68900 0 0 0 0 0 0 0 0 0 GPRESSURE: 68900 0 0 0 0 0 0 0 0 0 PRESSAVG: 68900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68900 0 0 0 0 0 0 0 0 0 ENERGY: 68900 1554.7599 2234.1161 2782.3290 209.5024 -28.3123 -958.6414 0.0000 7077.1074 4056.0155 16926.8765 303.6643 12870.8610 16961.3039 297.3089 PRESSURE: 69000 0 0 0 0 0 0 0 0 0 GPRESSURE: 69000 0 0 0 0 0 0 0 0 0 PRESSAVG: 69000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69000 0 0 0 0 0 0 0 0 0 TIMING: 69000 CPU: 165.564, 0.0018302/step Wall: 165.564, 0.0018302/step, 0.0159634 hours remaining, 133.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69000 1538.6669 2328.8359 2770.2270 209.0106 -27.7429 -965.1571 0.0000 7083.8037 3970.6102 16908.2543 297.2702 12937.6441 16937.6825 296.7126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 69100 0 0 0 0 0 0 0 0 0 GPRESSURE: 69100 0 0 0 0 0 0 0 0 0 PRESSAVG: 69100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69100 0 0 0 0 0 0 0 0 0 ENERGY: 69100 1594.6541 2314.8875 2779.7161 217.2363 -27.9945 -973.7538 0.0000 7089.8479 3907.8464 16902.4399 292.5713 12994.5936 16936.5034 296.3255 PRESSURE: 69200 0 0 0 0 0 0 0 0 0 GPRESSURE: 69200 0 0 0 0 0 0 0 0 0 PRESSAVG: 69200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69200 0 0 0 0 0 0 0 0 0 ENERGY: 69200 1560.9169 2318.7863 2779.3901 205.7245 -28.6603 -936.3457 0.0000 7084.2977 3963.1017 16947.2112 296.7081 12984.1095 16977.7316 297.8865 PRESSURE: 69300 0 0 0 0 0 0 0 0 0 GPRESSURE: 69300 0 0 0 0 0 0 0 0 0 PRESSAVG: 69300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69300 0 0 0 0 0 0 0 0 0 ENERGY: 69300 1567.9709 2278.4913 2801.4424 210.9342 -28.5436 -967.2817 0.0000 7085.4579 4010.8023 16959.2737 300.2793 12948.4714 16990.2632 298.2750 PRESSURE: 69400 0 0 0 0 0 0 0 0 0 GPRESSURE: 69400 0 0 0 0 0 0 0 0 0 PRESSAVG: 69400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69400 0 0 0 0 0 0 0 0 0 ENERGY: 69400 1513.1346 2279.3329 2778.4897 206.2318 -27.5749 -896.6179 0.0000 7083.6476 4035.7633 16972.4071 302.1481 12936.6438 17006.1218 300.0002 PRESSURE: 69500 0 0 0 0 0 0 0 0 0 GPRESSURE: 69500 0 0 0 0 0 0 0 0 0 PRESSAVG: 69500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69500 0 0 0 0 0 0 0 0 0 ENERGY: 69500 1527.2988 2350.4650 2795.9744 208.1659 -27.3800 -949.4761 0.0000 7077.9576 3986.7198 16969.7253 298.4763 12983.0056 17003.1839 299.1651 PRESSURE: 69600 0 0 0 0 0 0 0 0 0 GPRESSURE: 69600 0 0 0 0 0 0 0 0 0 PRESSAVG: 69600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69600 0 0 0 0 0 0 0 0 0 ENERGY: 69600 1556.8572 2308.2333 2802.0817 212.1978 -27.2125 -991.0237 0.0000 7072.8080 3985.9594 16919.9013 298.4194 12933.9419 16953.3023 297.1137 PRESSURE: 69700 0 0 0 0 0 0 0 0 0 GPRESSURE: 69700 0 0 0 0 0 0 0 0 0 PRESSAVG: 69700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69700 0 0 0 0 0 0 0 0 0 ENERGY: 69700 1505.8096 2295.5479 2803.3063 198.6014 -27.5147 -930.7770 0.0000 7074.7168 4040.4106 16960.1009 302.4960 12919.6902 16993.7305 299.1227 PRESSURE: 69800 0 0 0 0 0 0 0 0 0 GPRESSURE: 69800 0 0 0 0 0 0 0 0 0 PRESSAVG: 69800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69800 0 0 0 0 0 0 0 0 0 ENERGY: 69800 1523.2872 2250.2436 2799.8788 214.3781 -27.7287 -942.0771 0.0000 7072.8524 4025.1179 16915.9522 301.3511 12890.8343 16947.9000 298.7173 PRESSURE: 69900 0 0 0 0 0 0 0 0 0 GPRESSURE: 69900 0 0 0 0 0 0 0 0 0 PRESSAVG: 69900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69900 0 0 0 0 0 0 0 0 0 ENERGY: 69900 1471.1835 2304.8748 2826.6796 224.7099 -27.3018 -918.0636 0.0000 7075.1742 4006.2517 16963.5084 299.9386 12957.2567 17001.6229 297.6412 PRESSURE: 70000 0 0 0 0 0 0 0 0 0 GPRESSURE: 70000 0 0 0 0 0 0 0 0 0 PRESSAVG: 70000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70000 0 0 0 0 0 0 0 0 0 TIMING: 70000 CPU: 167.472, 0.0019079/step Wall: 167.472, 0.0019079/step, 0.0161111 hours remaining, 133.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 1518.1491 2354.2562 2770.9859 197.2757 -27.5167 -966.1897 0.0000 7080.3071 4038.6898 16965.9574 302.3672 12927.2676 17001.7790 299.8069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70100 0 0 0 0 0 0 0 0 0 GPRESSURE: 70100 0 0 0 0 0 0 0 0 0 PRESSAVG: 70100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70100 0 0 0 0 0 0 0 0 0 ENERGY: 70100 1512.3128 2292.8110 2795.4338 187.9331 -28.9057 -924.9171 0.0000 7074.7409 4021.4373 16930.8461 301.0756 12909.4088 16966.0057 299.3457 PRESSURE: 70200 0 0 0 0 0 0 0 0 0 GPRESSURE: 70200 0 0 0 0 0 0 0 0 0 PRESSAVG: 70200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70200 0 0 0 0 0 0 0 0 0 ENERGY: 70200 1549.5830 2308.2268 2790.9017 211.5434 -27.9232 -927.0372 0.0000 7070.5378 4013.0934 16988.9257 300.4509 12975.8323 17024.9604 297.4376 PRESSURE: 70300 0 0 0 0 0 0 0 0 0 GPRESSURE: 70300 0 0 0 0 0 0 0 0 0 PRESSAVG: 70300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70300 0 0 0 0 0 0 0 0 0 ENERGY: 70300 1533.7716 2329.5881 2769.6083 213.8424 -27.2442 -956.2760 0.0000 7069.4527 3980.5157 16913.2586 298.0118 12932.7429 16945.4202 298.8930 PRESSURE: 70400 0 0 0 0 0 0 0 0 0 GPRESSURE: 70400 0 0 0 0 0 0 0 0 0 PRESSAVG: 70400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70400 0 0 0 0 0 0 0 0 0 ENERGY: 70400 1510.1110 2393.2641 2808.1957 218.3578 -27.4724 -976.8362 0.0000 7077.0462 3937.1981 16939.8643 294.7688 13002.6662 16968.3692 298.8916 PRESSURE: 70500 0 0 0 0 0 0 0 0 0 GPRESSURE: 70500 0 0 0 0 0 0 0 0 0 PRESSAVG: 70500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70500 0 0 0 0 0 0 0 0 0 ENERGY: 70500 1575.8203 2296.7891 2805.3034 207.8197 -28.2136 -946.8953 0.0000 7069.4367 3962.1683 16942.2288 296.6382 12980.0605 16976.3034 299.4155 PRESSURE: 70600 0 0 0 0 0 0 0 0 0 GPRESSURE: 70600 0 0 0 0 0 0 0 0 0 PRESSAVG: 70600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70600 0 0 0 0 0 0 0 0 0 ENERGY: 70600 1555.5102 2262.1708 2835.9650 219.8892 -28.1053 -933.1663 0.0000 7060.2880 4019.0956 16991.6472 300.9002 12972.5516 17024.2500 298.7187 PRESSURE: 70700 0 0 0 0 0 0 0 0 0 GPRESSURE: 70700 0 0 0 0 0 0 0 0 0 PRESSAVG: 70700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70700 0 0 0 0 0 0 0 0 0 ENERGY: 70700 1551.1555 2284.5009 2813.2246 209.4575 -27.9540 -946.6222 0.0000 7062.0896 3957.8824 16903.7343 296.3173 12945.8519 16935.7299 298.2242 PRESSURE: 70800 0 0 0 0 0 0 0 0 0 GPRESSURE: 70800 0 0 0 0 0 0 0 0 0 PRESSAVG: 70800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70800 0 0 0 0 0 0 0 0 0 ENERGY: 70800 1506.2124 2335.8899 2803.7767 215.9226 -27.3301 -955.3991 0.0000 7057.6074 3960.2809 16896.9606 296.4969 12936.6797 16925.3966 297.2032 PRESSURE: 70900 0 0 0 0 0 0 0 0 0 GPRESSURE: 70900 0 0 0 0 0 0 0 0 0 PRESSAVG: 70900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70900 0 0 0 0 0 0 0 0 0 ENERGY: 70900 1553.6341 2261.3682 2782.3346 217.9794 -26.6527 -915.4873 0.0000 7059.4187 3967.1442 16899.7392 297.0108 12932.5949 16928.7273 298.1163 PRESSURE: 71000 0 0 0 0 0 0 0 0 0 GPRESSURE: 71000 0 0 0 0 0 0 0 0 0 PRESSAVG: 71000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71000 0 0 0 0 0 0 0 0 0 TIMING: 71000 CPU: 169.332, 0.00186026/step Wall: 169.332, 0.00186026/step, 0.0151921 hours remaining, 133.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71000 1558.6155 2293.5699 2770.7230 220.6793 -26.8690 -966.7660 0.0000 7066.9034 3948.7836 16865.6396 295.6361 12916.8560 16899.3550 296.0039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71100 0 0 0 0 0 0 0 0 0 GPRESSURE: 71100 0 0 0 0 0 0 0 0 0 PRESSAVG: 71100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71100 0 0 0 0 0 0 0 0 0 ENERGY: 71100 1544.7290 2271.2410 2778.1289 216.8763 -27.5155 -907.0129 0.0000 7059.7925 3973.9995 16910.2389 297.5240 12936.2394 16941.9034 297.7497 PRESSURE: 71200 0 0 0 0 0 0 0 0 0 GPRESSURE: 71200 0 0 0 0 0 0 0 0 0 PRESSAVG: 71200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71200 0 0 0 0 0 0 0 0 0 ENERGY: 71200 1530.7092 2302.8108 2802.1360 219.1717 -26.8212 -962.8935 0.0000 7074.3097 3940.1948 16879.6175 294.9931 12939.4227 16915.3289 297.4179 PRESSURE: 71300 0 0 0 0 0 0 0 0 0 GPRESSURE: 71300 0 0 0 0 0 0 0 0 0 PRESSAVG: 71300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71300 0 0 0 0 0 0 0 0 0 ENERGY: 71300 1533.9013 2302.4560 2785.8356 218.2194 -27.4333 -962.7281 0.0000 7071.9189 3951.1695 16873.3393 295.8148 12922.1699 16903.1753 296.5075 PRESSURE: 71400 0 0 0 0 0 0 0 0 0 GPRESSURE: 71400 0 0 0 0 0 0 0 0 0 PRESSAVG: 71400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71400 0 0 0 0 0 0 0 0 0 ENERGY: 71400 1554.5620 2311.7814 2817.4533 205.5564 -27.7324 -934.5693 0.0000 7071.5772 3941.3216 16939.9502 295.0775 12998.6286 16969.3380 297.6234 PRESSURE: 71500 0 0 0 0 0 0 0 0 0 GPRESSURE: 71500 0 0 0 0 0 0 0 0 0 PRESSAVG: 71500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71500 0 0 0 0 0 0 0 0 0 ENERGY: 71500 1492.7021 2288.3416 2786.2692 216.5334 -26.9149 -902.5532 0.0000 7068.0727 4006.1944 16928.6453 299.9344 12922.4509 16961.5128 297.6358 PRESSURE: 71600 0 0 0 0 0 0 0 0 0 GPRESSURE: 71600 0 0 0 0 0 0 0 0 0 PRESSAVG: 71600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71600 0 0 0 0 0 0 0 0 0 ENERGY: 71600 1504.9187 2289.2045 2802.0104 204.2577 -27.7580 -929.3072 0.0000 7058.8476 4014.7576 16916.9313 300.5755 12902.1738 16951.7109 297.2984 PRESSURE: 71700 0 0 0 0 0 0 0 0 0 GPRESSURE: 71700 0 0 0 0 0 0 0 0 0 PRESSAVG: 71700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71700 0 0 0 0 0 0 0 0 0 ENERGY: 71700 1532.3146 2310.3994 2784.3551 202.4163 -27.2759 -919.2669 0.0000 7055.9238 3966.7914 16905.6577 296.9843 12938.8663 16937.1838 298.9141 PRESSURE: 71800 0 0 0 0 0 0 0 0 0 GPRESSURE: 71800 0 0 0 0 0 0 0 0 0 PRESSAVG: 71800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71800 0 0 0 0 0 0 0 0 0 ENERGY: 71800 1531.4939 2344.8663 2800.2747 227.9238 -27.1097 -962.7599 0.0000 7064.2390 3921.6399 16900.5681 293.6040 12978.9282 16931.6483 298.6313 PRESSURE: 71900 0 0 0 0 0 0 0 0 0 GPRESSURE: 71900 0 0 0 0 0 0 0 0 0 PRESSAVG: 71900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71900 0 0 0 0 0 0 0 0 0 ENERGY: 71900 1523.3426 2261.3456 2800.8530 211.1549 -27.1735 -933.9373 0.0000 7064.5257 4010.3320 16910.4431 300.2441 12900.1111 16943.4169 298.3392 PRESSURE: 72000 0 0 0 0 0 0 0 0 0 GPRESSURE: 72000 0 0 0 0 0 0 0 0 0 PRESSAVG: 72000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72000 0 0 0 0 0 0 0 0 0 TIMING: 72000 CPU: 171.205, 0.00187318/step Wall: 171.205, 0.00187318/step, 0.0147773 hours remaining, 133.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 1543.8190 2308.0838 2745.7120 206.3092 -28.7775 -949.7313 0.0000 7068.2770 3944.4922 16838.1844 295.3149 12893.6922 16870.2880 296.3122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72100 0 0 0 0 0 0 0 0 0 GPRESSURE: 72100 0 0 0 0 0 0 0 0 0 PRESSAVG: 72100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72100 0 0 0 0 0 0 0 0 0 ENERGY: 72100 1493.2271 2314.4404 2755.7642 202.8362 -28.7207 -877.1046 0.0000 7064.2254 3999.6972 16924.3651 299.4479 12924.6680 16956.8062 297.2655 PRESSURE: 72200 0 0 0 0 0 0 0 0 0 GPRESSURE: 72200 0 0 0 0 0 0 0 0 0 PRESSAVG: 72200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72200 0 0 0 0 0 0 0 0 0 ENERGY: 72200 1569.9526 2341.8411 2781.1886 231.3664 -27.7511 -980.6255 0.0000 7075.6901 3958.4620 16950.1241 296.3607 12991.6621 16979.7892 298.7835 LDB: ============= START OF LOAD BALANCING ============== 172.646 LDB: ============== END OF LOAD BALANCING =============== 172.646 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 172.646 PRESSURE: 72300 0 0 0 0 0 0 0 0 0 GPRESSURE: 72300 0 0 0 0 0 0 0 0 0 PRESSAVG: 72300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72300 0 0 0 0 0 0 0 0 0 ENERGY: 72300 1551.9639 2276.6465 2835.0677 214.0322 -27.1373 -934.3777 0.0000 7075.8203 3971.4039 16963.4196 297.3297 12992.0158 16997.4588 299.5746 LDB: ============= START OF LOAD BALANCING ============== 172.825 LDB: Largest compute 1187 load 0.008027 is 5.2% of average load 0.155192 LDB: Average compute 0.000376 is 0.2% of average load 0.155192 LDB: TIME 172.825 LOAD: AVG 0.155192 MAX 0.165341 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.398 MB LDB: TIME 172.825 LOAD: AVG 0.155192 MAX 0.165341 PROXIES: TOTAL 107 MAXPE 38 MAXPATCH 3 RefineTorusLB MEM: 133.402 MB LDB: TIME 172.827 LOAD: AVG 0.155192 MAX 0.157815 PROXIES: TOTAL 107 MAXPE 38 MAXPATCH 3 RefineTorusLB MEM: 133.402 MB LDB: ============== END OF LOAD BALANCING =============== 172.827 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 172.828 PRESSURE: 72400 0 0 0 0 0 0 0 0 0 GPRESSURE: 72400 0 0 0 0 0 0 0 0 0 PRESSAVG: 72400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72400 0 0 0 0 0 0 0 0 0 ENERGY: 72400 1529.1047 2274.7066 2789.3227 213.8844 -27.0890 -945.9135 0.0000 7076.6280 3990.9949 16901.6387 298.7964 12910.6438 16935.8983 297.9376 PRESSURE: 72500 0 0 0 0 0 0 0 0 0 GPRESSURE: 72500 0 0 0 0 0 0 0 0 0 PRESSAVG: 72500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72500 0 0 0 0 0 0 0 0 0 ENERGY: 72500 1594.1281 2288.3438 2780.5317 201.4161 -26.9361 -1001.7123 0.0000 7069.6269 3947.4300 16852.8282 295.5348 12905.3982 16885.2236 296.7842 PRESSURE: 72600 0 0 0 0 0 0 0 0 0 GPRESSURE: 72600 0 0 0 0 0 0 0 0 0 PRESSAVG: 72600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72600 0 0 0 0 0 0 0 0 0 ENERGY: 72600 1520.5066 2285.2453 2782.1462 206.8315 -28.4533 -931.9304 0.0000 7063.2555 3917.1166 16814.7180 293.2653 12897.6015 16849.0402 294.3092 PRESSURE: 72700 0 0 0 0 0 0 0 0 0 GPRESSURE: 72700 0 0 0 0 0 0 0 0 0 PRESSAVG: 72700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72700 0 0 0 0 0 0 0 0 0 ENERGY: 72700 1552.5803 2287.6666 2774.2080 202.9468 -28.9584 -931.0232 0.0000 7068.8277 3928.7353 16854.9831 294.1352 12926.2477 16882.6962 294.1684 PRESSURE: 72800 0 0 0 0 0 0 0 0 0 GPRESSURE: 72800 0 0 0 0 0 0 0 0 0 PRESSAVG: 72800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72800 0 0 0 0 0 0 0 0 0 ENERGY: 72800 1539.2330 2347.9350 2809.2820 201.3600 -27.5986 -966.6174 0.0000 7073.4864 3930.5660 16907.6463 294.2722 12977.0803 16940.2639 296.6238 PRESSURE: 72900 0 0 0 0 0 0 0 0 0 GPRESSURE: 72900 0 0 0 0 0 0 0 0 0 PRESSAVG: 72900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72900 0 0 0 0 0 0 0 0 0 ENERGY: 72900 1519.1033 2260.4814 2811.4003 214.1178 -28.1528 -935.9134 0.0000 7080.5688 3942.9736 16864.5790 295.2012 12921.6054 16900.5043 296.1979 PRESSURE: 73000 0 0 0 0 0 0 0 0 0 GPRESSURE: 73000 0 0 0 0 0 0 0 0 0 PRESSAVG: 73000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73000 0 0 0 0 0 0 0 0 0 TIMING: 73000 CPU: 173.1, 0.00189482/step Wall: 173.1, 0.00189482/step, 0.0144217 hours remaining, 133.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73000 1554.3481 2316.5707 2807.8970 212.5109 -28.2059 -939.9982 0.0000 7073.2222 3938.2584 16934.6032 294.8481 12996.3448 16968.9849 296.9380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73100 0 0 0 0 0 0 0 0 0 GPRESSURE: 73100 0 0 0 0 0 0 0 0 0 PRESSAVG: 73100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73100 0 0 0 0 0 0 0 0 0 ENERGY: 73100 1545.3916 2268.7486 2806.8379 207.1209 -27.9840 -934.2105 0.0000 7070.0165 4006.3426 16942.2636 299.9454 12935.9210 16975.1109 299.0490 PRESSURE: 73200 0 0 0 0 0 0 0 0 0 GPRESSURE: 73200 0 0 0 0 0 0 0 0 0 PRESSAVG: 73200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73200 0 0 0 0 0 0 0 0 0 ENERGY: 73200 1562.7233 2283.8531 2826.0200 211.0047 -28.4861 -942.7342 0.0000 7067.5360 4000.4555 16980.3724 299.5047 12979.9169 17014.2460 298.6943 PRESSURE: 73300 0 0 0 0 0 0 0 0 0 GPRESSURE: 73300 0 0 0 0 0 0 0 0 0 PRESSAVG: 73300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73300 0 0 0 0 0 0 0 0 0 ENERGY: 73300 1623.7900 2301.5973 2786.3995 215.2021 -27.7275 -996.9599 0.0000 7071.0518 4027.4201 17000.7735 301.5235 12973.3534 17030.6216 300.4122 PRESSURE: 73400 0 0 0 0 0 0 0 0 0 GPRESSURE: 73400 0 0 0 0 0 0 0 0 0 PRESSAVG: 73400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73400 0 0 0 0 0 0 0 0 0 ENERGY: 73400 1521.1470 2306.3657 2829.2328 216.8111 -27.0773 -937.3077 0.0000 7063.1586 4034.0223 17006.3526 302.0178 12972.3303 17041.1372 302.4506 PRESSURE: 73500 0 0 0 0 0 0 0 0 0 GPRESSURE: 73500 0 0 0 0 0 0 0 0 0 PRESSAVG: 73500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73500 0 0 0 0 0 0 0 0 0 ENERGY: 73500 1601.8590 2370.4230 2842.7654 211.6634 -27.7886 -954.0848 0.0000 7062.8381 3916.7641 17024.4397 293.2389 13107.6756 17053.9674 301.0941 PRESSURE: 73600 0 0 0 0 0 0 0 0 0 GPRESSURE: 73600 0 0 0 0 0 0 0 0 0 PRESSAVG: 73600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73600 0 0 0 0 0 0 0 0 0 ENERGY: 73600 1588.3407 2307.9636 2790.6017 222.8687 -28.5614 -964.4249 0.0000 7065.1145 3989.7877 16971.6907 298.7060 12981.9030 17003.4066 300.4264 PRESSURE: 73700 0 0 0 0 0 0 0 0 0 GPRESSURE: 73700 0 0 0 0 0 0 0 0 0 PRESSAVG: 73700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73700 0 0 0 0 0 0 0 0 0 ENERGY: 73700 1547.4868 2373.8997 2797.0575 232.1943 -28.4261 -981.9767 0.0000 7068.5721 3986.1683 16994.9758 298.4350 13008.8075 17023.1918 302.1072 PRESSURE: 73800 0 0 0 0 0 0 0 0 0 GPRESSURE: 73800 0 0 0 0 0 0 0 0 0 PRESSAVG: 73800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73800 0 0 0 0 0 0 0 0 0 ENERGY: 73800 1578.9156 2277.8282 2811.5015 212.0170 -27.0371 -932.8388 0.0000 7061.8835 3969.6795 16951.9493 297.2006 12982.2698 16987.7792 299.9316 PRESSURE: 73900 0 0 0 0 0 0 0 0 0 GPRESSURE: 73900 0 0 0 0 0 0 0 0 0 PRESSAVG: 73900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73900 0 0 0 0 0 0 0 0 0 ENERGY: 73900 1572.4310 2307.3700 2800.3829 202.4297 -27.3432 -982.8067 0.0000 7055.6000 4026.7341 16954.7976 301.4721 12928.0635 16988.2464 300.5612 PRESSURE: 74000 0 0 0 0 0 0 0 0 0 GPRESSURE: 74000 0 0 0 0 0 0 0 0 0 PRESSAVG: 74000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74000 0 0 0 0 0 0 0 0 0 TIMING: 74000 CPU: 174.949, 0.00184914/step Wall: 174.949, 0.00184914/step, 0.0135603 hours remaining, 133.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 1521.3269 2347.8040 2784.9377 212.6816 -27.1201 -960.6228 0.0000 7059.1851 3983.9870 16922.1793 298.2717 12938.1924 16951.8743 300.4631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74100 0 0 0 0 0 0 0 0 0 GPRESSURE: 74100 0 0 0 0 0 0 0 0 0 PRESSAVG: 74100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74100 0 0 0 0 0 0 0 0 0 ENERGY: 74100 1563.0320 2298.4191 2772.9081 211.5625 -26.8762 -978.5456 0.0000 7064.8533 3973.0143 16878.3674 297.4502 12905.3532 16906.7376 298.9695 PRESSURE: 74200 0 0 0 0 0 0 0 0 0 GPRESSURE: 74200 0 0 0 0 0 0 0 0 0 PRESSAVG: 74200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74200 0 0 0 0 0 0 0 0 0 ENERGY: 74200 1525.1919 2328.7303 2761.9999 207.5647 -26.5945 -942.0813 0.0000 7061.8978 3949.8875 16866.5962 295.7188 12916.7088 16900.6258 297.8030 PRESSURE: 74300 0 0 0 0 0 0 0 0 0 GPRESSURE: 74300 0 0 0 0 0 0 0 0 0 PRESSAVG: 74300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74300 0 0 0 0 0 0 0 0 0 ENERGY: 74300 1544.5564 2340.7041 2790.2050 209.8840 -25.8654 -945.4407 0.0000 7061.8738 3920.6338 16896.5509 293.5286 12975.9171 16926.5776 298.1808 PRESSURE: 74400 0 0 0 0 0 0 0 0 0 GPRESSURE: 74400 0 0 0 0 0 0 0 0 0 PRESSAVG: 74400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74400 0 0 0 0 0 0 0 0 0 ENERGY: 74400 1543.6804 2368.2247 2755.3283 202.8620 -27.0248 -989.6531 0.0000 7059.7656 3926.6519 16839.8351 293.9792 12913.1831 16871.8338 297.1323 PRESSURE: 74500 0 0 0 0 0 0 0 0 0 GPRESSURE: 74500 0 0 0 0 0 0 0 0 0 PRESSAVG: 74500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74500 0 0 0 0 0 0 0 0 0 ENERGY: 74500 1588.3992 2286.2922 2769.0415 200.3192 -27.2422 -933.4817 0.0000 7053.7448 3941.9549 16879.0280 295.1249 12937.0731 16905.7793 296.9603 PRESSURE: 74600 0 0 0 0 0 0 0 0 0 GPRESSURE: 74600 0 0 0 0 0 0 0 0 0 PRESSAVG: 74600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74600 0 0 0 0 0 0 0 0 0 ENERGY: 74600 1529.6244 2340.4453 2774.8165 206.9052 -26.5676 -993.6290 0.0000 7057.6995 3994.3514 16883.6457 299.0477 12889.2943 16915.8153 296.8235 PRESSURE: 74700 0 0 0 0 0 0 0 0 0 GPRESSURE: 74700 0 0 0 0 0 0 0 0 0 PRESSAVG: 74700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74700 0 0 0 0 0 0 0 0 0 ENERGY: 74700 1518.1802 2340.3200 2801.0218 207.7892 -25.9234 -975.0520 0.0000 7056.7900 4051.0344 16974.1602 303.2914 12923.1258 17010.4438 300.1271 PRESSURE: 74800 0 0 0 0 0 0 0 0 0 GPRESSURE: 74800 0 0 0 0 0 0 0 0 0 PRESSAVG: 74800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74800 0 0 0 0 0 0 0 0 0 ENERGY: 74800 1498.4345 2343.0060 2807.5587 208.2291 -25.7143 -997.2948 0.0000 7066.3061 4034.8859 16935.4112 302.0824 12900.5253 16969.8949 300.6896 PRESSURE: 74900 0 0 0 0 0 0 0 0 0 GPRESSURE: 74900 0 0 0 0 0 0 0 0 0 PRESSAVG: 74900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74900 0 0 0 0 0 0 0 0 0 ENERGY: 74900 1551.7849 2328.1624 2797.0217 211.6878 -26.1663 -988.0384 0.0000 7065.9403 4022.6117 16963.0042 301.1635 12940.3925 16995.5463 300.7796 PRESSURE: 75000 0 0 0 0 0 0 0 0 0 GPRESSURE: 75000 0 0 0 0 0 0 0 0 0 PRESSAVG: 75000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75000 0 0 0 0 0 0 0 0 0 TIMING: 75000 CPU: 176.792, 0.00184278/step Wall: 176.792, 0.00184278/step, 0.0130018 hours remaining, 133.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75000 1501.1889 2350.7212 2823.8350 204.4025 -27.2244 -964.6329 0.0000 7061.8370 3953.2149 16903.3422 295.9679 12950.1273 16937.7643 297.6429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75100 0 0 0 0 0 0 0 0 0 GPRESSURE: 75100 0 0 0 0 0 0 0 0 0 PRESSAVG: 75100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75100 0 0 0 0 0 0 0 0 0 ENERGY: 75100 1569.5489 2267.2655 2789.3484 206.1385 -27.9546 -951.4864 0.0000 7066.2427 4007.8579 16926.9609 300.0589 12919.1031 16962.8829 299.8196 PRESSURE: 75200 0 0 0 0 0 0 0 0 0 GPRESSURE: 75200 0 0 0 0 0 0 0 0 0 PRESSAVG: 75200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75200 0 0 0 0 0 0 0 0 0 ENERGY: 75200 1552.1419 2259.5199 2781.7966 209.4337 -27.7452 -921.3339 0.0000 7052.8244 4022.7099 16929.3474 301.1708 12906.6376 16962.0273 298.8957 PRESSURE: 75300 0 0 0 0 0 0 0 0 0 GPRESSURE: 75300 0 0 0 0 0 0 0 0 0 PRESSAVG: 75300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75300 0 0 0 0 0 0 0 0 0 ENERGY: 75300 1522.8233 2361.2720 2832.3039 203.3678 -27.8334 -940.8561 0.0000 7055.6694 4004.0326 17010.7795 299.7725 13006.7469 17044.8861 299.8559 PRESSURE: 75400 0 0 0 0 0 0 0 0 0 GPRESSURE: 75400 0 0 0 0 0 0 0 0 0 PRESSAVG: 75400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75400 0 0 0 0 0 0 0 0 0 ENERGY: 75400 1558.4418 2296.1321 2813.9921 223.8175 -27.5966 -943.2074 0.0000 7056.2030 3965.5688 16943.3513 296.8928 12977.7825 16977.4046 299.8730 PRESSURE: 75500 0 0 0 0 0 0 0 0 0 GPRESSURE: 75500 0 0 0 0 0 0 0 0 0 PRESSAVG: 75500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75500 0 0 0 0 0 0 0 0 0 ENERGY: 75500 1497.0751 2323.0718 2799.7609 203.1281 -29.0111 -939.5032 0.0000 7064.2361 4025.2635 16944.0212 301.3620 12918.7577 16977.0104 300.0184 PRESSURE: 75600 0 0 0 0 0 0 0 0 0 GPRESSURE: 75600 0 0 0 0 0 0 0 0 0 PRESSAVG: 75600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75600 0 0 0 0 0 0 0 0 0 ENERGY: 75600 1566.0147 2295.8658 2786.7158 212.4947 -28.5699 -951.9440 0.0000 7067.7682 3984.8431 16933.1884 298.3358 12948.3454 16964.7968 300.2944 PRESSURE: 75700 0 0 0 0 0 0 0 0 0 GPRESSURE: 75700 0 0 0 0 0 0 0 0 0 PRESSAVG: 75700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75700 0 0 0 0 0 0 0 0 0 ENERGY: 75700 1543.6072 2293.3103 2792.0198 198.1634 -28.2924 -944.2138 0.0000 7065.8993 3993.8635 16914.3575 299.0112 12920.4940 16947.7169 299.0961 PRESSURE: 75800 0 0 0 0 0 0 0 0 0 GPRESSURE: 75800 0 0 0 0 0 0 0 0 0 PRESSAVG: 75800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75800 0 0 0 0 0 0 0 0 0 ENERGY: 75800 1550.5135 2257.2836 2810.5866 204.9652 -29.0067 -925.9536 0.0000 7065.5989 3959.1112 16893.0986 296.4093 12933.9874 16922.8879 296.9512 PRESSURE: 75900 0 0 0 0 0 0 0 0 0 GPRESSURE: 75900 0 0 0 0 0 0 0 0 0 PRESSAVG: 75900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75900 0 0 0 0 0 0 0 0 0 ENERGY: 75900 1572.0826 2299.1913 2778.8275 218.3875 -27.7909 -995.3886 0.0000 7064.7850 3973.4486 16883.5431 297.4828 12910.0945 16915.7441 296.6429 PRESSURE: 76000 0 0 0 0 0 0 0 0 0 GPRESSURE: 76000 0 0 0 0 0 0 0 0 0 PRESSAVG: 76000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76000 0 0 0 0 0 0 0 0 0 TIMING: 76000 CPU: 178.616, 0.00182345/step Wall: 178.616, 0.00182345/step, 0.012359 hours remaining, 133.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 1537.8900 2280.5288 2787.3638 203.4376 -28.3718 -942.7888 0.0000 7061.9874 3983.1994 16883.2464 298.2128 12900.0469 16915.7460 296.4471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76100 0 0 0 0 0 0 0 0 0 GPRESSURE: 76100 0 0 0 0 0 0 0 0 0 PRESSAVG: 76100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76100 0 0 0 0 0 0 0 0 0 ENERGY: 76100 1549.0018 2282.7156 2756.7339 211.6900 -28.8285 -941.3510 0.0000 7064.1895 4030.7066 16924.8579 301.7695 12894.1513 16962.0314 299.3619 PRESSURE: 76200 0 0 0 0 0 0 0 0 0 GPRESSURE: 76200 0 0 0 0 0 0 0 0 0 PRESSAVG: 76200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76200 0 0 0 0 0 0 0 0 0 ENERGY: 76200 1580.9631 2343.1064 2793.3264 222.6568 -29.7029 -988.9651 0.0000 7060.4436 3973.3168 16955.1450 297.4729 12981.8282 16984.8712 299.9894 LDB: ============= START OF LOAD BALANCING ============== 180.03 LDB: ============== END OF LOAD BALANCING =============== 180.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 180.031 PRESSURE: 76300 0 0 0 0 0 0 0 0 0 GPRESSURE: 76300 0 0 0 0 0 0 0 0 0 PRESSAVG: 76300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76300 0 0 0 0 0 0 0 0 0 ENERGY: 76300 1551.8656 2258.5633 2812.7147 206.2418 -28.5332 -966.2429 0.0000 7060.8384 4045.3556 16940.8033 302.8663 12895.4477 16975.3378 300.0051 LDB: ============= START OF LOAD BALANCING ============== 180.224 LDB: Largest compute 1187 load 0.007366 is 4.6% of average load 0.158767 LDB: Average compute 0.000381 is 0.2% of average load 0.158767 LDB: TIME 180.224 LOAD: AVG 0.158767 MAX 0.191103 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.402 MB LDB: TIME 180.225 LOAD: AVG 0.158767 MAX 0.191103 PROXIES: TOTAL 107 MAXPE 38 MAXPATCH 3 RefineTorusLB MEM: 133.402 MB LDB: TIME 180.225 LOAD: AVG 0.158767 MAX 0.161454 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 3 RefineTorusLB MEM: 133.402 MB LDB: ============== END OF LOAD BALANCING =============== 180.226 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 180.227 PRESSURE: 76400 0 0 0 0 0 0 0 0 0 GPRESSURE: 76400 0 0 0 0 0 0 0 0 0 PRESSAVG: 76400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76400 0 0 0 0 0 0 0 0 0 ENERGY: 76400 1541.9433 2325.7335 2798.3507 196.4989 -28.0999 -1006.1800 0.0000 7061.4368 4034.9300 16924.6133 302.0857 12889.6833 16959.1930 300.0349 PRESSURE: 76500 0 0 0 0 0 0 0 0 0 GPRESSURE: 76500 0 0 0 0 0 0 0 0 0 PRESSAVG: 76500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76500 0 0 0 0 0 0 0 0 0 ENERGY: 76500 1586.9415 2281.6505 2790.7680 211.6079 -28.5797 -965.1569 0.0000 7058.0697 4068.7640 17004.0650 304.6188 12935.3010 17035.5044 300.9153 PRESSURE: 76600 0 0 0 0 0 0 0 0 0 GPRESSURE: 76600 0 0 0 0 0 0 0 0 0 PRESSAVG: 76600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76600 0 0 0 0 0 0 0 0 0 ENERGY: 76600 1546.5873 2342.8952 2784.8413 210.2429 -28.8334 -984.0940 0.0000 7057.3501 4058.0981 16987.0875 303.8203 12928.9893 17022.9352 300.6069 PRESSURE: 76700 0 0 0 0 0 0 0 0 0 GPRESSURE: 76700 0 0 0 0 0 0 0 0 0 PRESSAVG: 76700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76700 0 0 0 0 0 0 0 0 0 ENERGY: 76700 1561.7969 2317.4871 2825.1154 215.4482 -28.3472 -992.0943 0.0000 7060.1710 3946.1791 16905.7562 295.4411 12959.5771 16941.3341 300.5812 PRESSURE: 76800 0 0 0 0 0 0 0 0 0 GPRESSURE: 76800 0 0 0 0 0 0 0 0 0 PRESSAVG: 76800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76800 0 0 0 0 0 0 0 0 0 ENERGY: 76800 1540.7832 2254.1980 2798.7907 196.4561 -27.7039 -973.2680 0.0000 7053.6971 4033.1389 16876.0921 301.9516 12842.9532 16908.1904 298.9762 PRESSURE: 76900 0 0 0 0 0 0 0 0 0 GPRESSURE: 76900 0 0 0 0 0 0 0 0 0 PRESSAVG: 76900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76900 0 0 0 0 0 0 0 0 0 ENERGY: 76900 1519.2963 2280.0555 2798.0845 211.5084 -28.4412 -945.7849 0.0000 7049.6922 3974.6885 16859.0994 297.5756 12884.4109 16888.4847 297.2148 PRESSURE: 77000 0 0 0 0 0 0 0 0 0 GPRESSURE: 77000 0 0 0 0 0 0 0 0 0 PRESSAVG: 77000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77000 0 0 0 0 0 0 0 0 0 TIMING: 77000 CPU: 180.448, 0.00183223/step Wall: 180.448, 0.00183223/step, 0.0119095 hours remaining, 133.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77000 1559.0030 2292.8955 2769.8590 218.1768 -28.4369 -953.4494 0.0000 7056.8136 3957.3341 16872.1957 296.2763 12914.8616 16909.1919 298.4316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77100 0 0 0 0 0 0 0 0 0 GPRESSURE: 77100 0 0 0 0 0 0 0 0 0 PRESSAVG: 77100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77100 0 0 0 0 0 0 0 0 0 ENERGY: 77100 1582.2162 2299.6695 2756.0527 206.7386 -27.6206 -964.0075 0.0000 7055.1745 3942.9160 16851.1394 295.1968 12908.2234 16879.5278 297.7049 PRESSURE: 77200 0 0 0 0 0 0 0 0 0 GPRESSURE: 77200 0 0 0 0 0 0 0 0 0 PRESSAVG: 77200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77200 0 0 0 0 0 0 0 0 0 ENERGY: 77200 1488.4372 2270.5645 2785.1587 219.2834 -27.6635 -942.3704 0.0000 7064.3478 3966.7509 16824.5086 296.9813 12857.7577 16858.4076 295.7508 PRESSURE: 77300 0 0 0 0 0 0 0 0 0 GPRESSURE: 77300 0 0 0 0 0 0 0 0 0 PRESSAVG: 77300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77300 0 0 0 0 0 0 0 0 0 ENERGY: 77300 1523.0927 2289.8630 2789.0461 210.2128 -27.9379 -937.4440 0.0000 7071.3784 3900.9300 16819.1412 292.0534 12918.2112 16855.5612 295.7563 PRESSURE: 77400 0 0 0 0 0 0 0 0 0 GPRESSURE: 77400 0 0 0 0 0 0 0 0 0 PRESSAVG: 77400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77400 0 0 0 0 0 0 0 0 0 ENERGY: 77400 1523.1290 2252.9144 2811.0874 209.8449 -29.0617 -915.1827 0.0000 7067.6063 3954.1842 16874.5220 296.0405 12920.3378 16903.1628 297.2977 PRESSURE: 77500 0 0 0 0 0 0 0 0 0 GPRESSURE: 77500 0 0 0 0 0 0 0 0 0 PRESSAVG: 77500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77500 0 0 0 0 0 0 0 0 0 ENERGY: 77500 1557.4890 2255.0156 2789.8918 221.2893 -28.2022 -939.4874 0.0000 7068.3216 3972.1805 16896.4982 297.3878 12924.3177 16921.9767 298.5347 PRESSURE: 77600 0 0 0 0 0 0 0 0 0 GPRESSURE: 77600 0 0 0 0 0 0 0 0 0 PRESSAVG: 77600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77600 0 0 0 0 0 0 0 0 0 ENERGY: 77600 1564.1457 2220.3522 2811.9567 221.8631 -28.7084 -997.9006 0.0000 7071.8969 3969.8794 16833.4850 297.2155 12863.6056 16865.1358 296.9955 PRESSURE: 77700 0 0 0 0 0 0 0 0 0 GPRESSURE: 77700 0 0 0 0 0 0 0 0 0 PRESSAVG: 77700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77700 0 0 0 0 0 0 0 0 0 ENERGY: 77700 1554.0803 2262.6523 2774.8364 203.7647 -28.6574 -946.1643 0.0000 7059.4973 3961.0180 16841.0273 296.5521 12880.0093 16872.5368 296.7529 PRESSURE: 77800 0 0 0 0 0 0 0 0 0 GPRESSURE: 77800 0 0 0 0 0 0 0 0 0 PRESSAVG: 77800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77800 0 0 0 0 0 0 0 0 0 ENERGY: 77800 1596.2123 2303.6820 2764.5997 209.5959 -28.0818 -987.6388 0.0000 7068.5554 3933.7672 16860.6918 294.5119 12926.9247 16889.1718 295.4750 PRESSURE: 77900 0 0 0 0 0 0 0 0 0 GPRESSURE: 77900 0 0 0 0 0 0 0 0 0 PRESSAVG: 77900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77900 0 0 0 0 0 0 0 0 0 ENERGY: 77900 1581.7210 2245.2007 2793.2068 196.7452 -27.8668 -932.3600 0.0000 7063.0449 3959.6873 16879.3791 296.4525 12919.6918 16908.6599 296.9849 PRESSURE: 78000 0 0 0 0 0 0 0 0 0 GPRESSURE: 78000 0 0 0 0 0 0 0 0 0 PRESSAVG: 78000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78000 0 0 0 0 0 0 0 0 0 TIMING: 78000 CPU: 182.323, 0.00187552/step Wall: 182.323, 0.00187552/step, 0.0116699 hours remaining, 133.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 1590.4129 2291.6867 2772.0343 206.8905 -27.8352 -910.4414 0.0000 7060.4430 3948.8306 16932.0214 295.6397 12983.1908 16962.9860 298.3809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 78100 0 0 0 0 0 0 0 0 0 GPRESSURE: 78100 0 0 0 0 0 0 0 0 0 PRESSAVG: 78100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78100 0 0 0 0 0 0 0 0 0 ENERGY: 78100 1611.9196 2250.1714 2804.0314 205.8950 -28.2927 -916.1332 0.0000 7061.3499 3957.7079 16946.6492 296.3043 12988.9413 16981.9463 299.3871 PRESSURE: 78200 0 0 0 0 0 0 0 0 0 GPRESSURE: 78200 0 0 0 0 0 0 0 0 0 PRESSAVG: 78200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78200 0 0 0 0 0 0 0 0 0 ENERGY: 78200 1576.9889 2317.2289 2805.4872 222.8517 -28.0416 -976.1020 0.0000 7060.2701 3981.0657 16959.7489 298.0530 12978.6831 16993.6653 299.7013 PRESSURE: 78300 0 0 0 0 0 0 0 0 0 GPRESSURE: 78300 0 0 0 0 0 0 0 0 0 PRESSAVG: 78300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78300 0 0 0 0 0 0 0 0 0 ENERGY: 78300 1610.6040 2357.0522 2783.3216 201.7235 -28.2727 -963.6232 0.0000 7056.4769 3966.2636 16983.5459 296.9448 13017.2824 17009.7696 301.7066 PRESSURE: 78400 0 0 0 0 0 0 0 0 0 GPRESSURE: 78400 0 0 0 0 0 0 0 0 0 PRESSAVG: 78400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78400 0 0 0 0 0 0 0 0 0 ENERGY: 78400 1509.9302 2332.8377 2763.6709 197.8672 -27.9579 -920.2316 0.0000 7048.6500 4020.0368 16924.8034 300.9707 12904.7666 16961.2758 300.8622 PRESSURE: 78500 0 0 0 0 0 0 0 0 0 GPRESSURE: 78500 0 0 0 0 0 0 0 0 0 PRESSAVG: 78500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78500 0 0 0 0 0 0 0 0 0 ENERGY: 78500 1553.4095 2323.6682 2807.4061 220.5369 -27.6404 -952.8281 0.0000 7051.7255 3948.6258 16924.9034 295.6243 12976.2777 16955.1149 299.4752 PRESSURE: 78600 0 0 0 0 0 0 0 0 0 GPRESSURE: 78600 0 0 0 0 0 0 0 0 0 PRESSAVG: 78600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78600 0 0 0 0 0 0 0 0 0 ENERGY: 78600 1555.0441 2298.8536 2796.4593 211.4805 -27.4916 -957.3343 0.0000 7055.0538 4014.9670 16947.0324 300.5911 12932.0654 16977.7786 300.4235 PRESSURE: 78700 0 0 0 0 0 0 0 0 0 GPRESSURE: 78700 0 0 0 0 0 0 0 0 0 PRESSAVG: 78700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78700 0 0 0 0 0 0 0 0 0 ENERGY: 78700 1557.3548 2330.9138 2744.8574 195.9112 -27.5301 -947.6535 0.0000 7053.1060 4020.7632 16927.7228 301.0251 12906.9596 16967.6946 300.0154 PRESSURE: 78800 0 0 0 0 0 0 0 0 0 GPRESSURE: 78800 0 0 0 0 0 0 0 0 0 PRESSAVG: 78800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78800 0 0 0 0 0 0 0 0 0 ENERGY: 78800 1542.6490 2366.5683 2800.3661 218.7104 -27.3274 -958.4580 0.0000 7055.6518 3984.1296 16982.2898 298.2824 12998.1602 17019.1631 299.6773 PRESSURE: 78900 0 0 0 0 0 0 0 0 0 GPRESSURE: 78900 0 0 0 0 0 0 0 0 0 PRESSAVG: 78900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78900 0 0 0 0 0 0 0 0 0 ENERGY: 78900 1601.8493 2346.3264 2771.7872 209.1048 -28.9170 -978.1542 0.0000 7059.8102 3991.9994 16973.8061 298.8716 12981.8067 17009.8838 300.5204 PRESSURE: 79000 0 0 0 0 0 0 0 0 0 GPRESSURE: 79000 0 0 0 0 0 0 0 0 0 PRESSAVG: 79000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79000 0 0 0 0 0 0 0 0 0 TIMING: 79000 CPU: 184.24, 0.00191633/step Wall: 184.24, 0.00191633/step, 0.0113915 hours remaining, 133.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79000 1556.4774 2314.3114 2781.2607 211.5268 -29.2431 -950.4126 0.0000 7053.9103 3988.2634 16926.0943 298.5919 12937.8309 16964.8428 300.0290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79100 0 0 0 0 0 0 0 0 0 GPRESSURE: 79100 0 0 0 0 0 0 0 0 0 PRESSAVG: 79100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79100 0 0 0 0 0 0 0 0 0 ENERGY: 79100 1509.8415 2315.5781 2794.1168 212.0527 -29.1237 -938.7558 0.0000 7056.1451 3999.2987 16919.1534 299.4181 12919.8547 16957.9444 299.6519 PRESSURE: 79200 0 0 0 0 0 0 0 0 0 GPRESSURE: 79200 0 0 0 0 0 0 0 0 0 PRESSAVG: 79200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79200 0 0 0 0 0 0 0 0 0 ENERGY: 79200 1607.5972 2283.8851 2763.8021 225.0520 -28.7353 -951.8049 0.0000 7061.6413 3987.6889 16949.1265 298.5489 12961.4376 16977.8560 299.6656 PRESSURE: 79300 0 0 0 0 0 0 0 0 0 GPRESSURE: 79300 0 0 0 0 0 0 0 0 0 PRESSAVG: 79300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79300 0 0 0 0 0 0 0 0 0 ENERGY: 79300 1526.8557 2327.5732 2771.6884 209.4853 -29.1339 -983.4922 0.0000 7057.1645 4000.0927 16880.2336 299.4775 12880.1409 16915.5454 299.2753 PRESSURE: 79400 0 0 0 0 0 0 0 0 0 GPRESSURE: 79400 0 0 0 0 0 0 0 0 0 PRESSAVG: 79400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79400 0 0 0 0 0 0 0 0 0 ENERGY: 79400 1559.7565 2265.0518 2776.7850 211.7140 -29.2244 -972.4211 0.0000 7057.0842 3908.0156 16776.7616 292.5839 12868.7461 16814.7598 295.8122 PRESSURE: 79500 0 0 0 0 0 0 0 0 0 GPRESSURE: 79500 0 0 0 0 0 0 0 0 0 PRESSAVG: 79500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79500 0 0 0 0 0 0 0 0 0 ENERGY: 79500 1521.2757 2276.6018 2778.0659 209.3887 -27.9806 -940.2010 0.0000 7053.2400 3952.3441 16822.7346 295.9027 12870.3906 16861.8292 294.7532 PRESSURE: 79600 0 0 0 0 0 0 0 0 0 GPRESSURE: 79600 0 0 0 0 0 0 0 0 0 PRESSAVG: 79600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79600 0 0 0 0 0 0 0 0 0 ENERGY: 79600 1558.1951 2295.0475 2763.9670 211.3083 -27.5346 -944.4640 0.0000 7054.2422 3979.2674 16890.0289 297.9184 12910.7615 16924.2112 297.2238 PRESSURE: 79700 0 0 0 0 0 0 0 0 0 GPRESSURE: 79700 0 0 0 0 0 0 0 0 0 PRESSAVG: 79700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79700 0 0 0 0 0 0 0 0 0 ENERGY: 79700 1523.2892 2332.7967 2787.8586 209.4346 -28.9417 -972.1901 0.0000 7057.9984 4000.6517 16910.8974 299.5194 12910.2457 16945.9745 297.8261 PRESSURE: 79800 0 0 0 0 0 0 0 0 0 GPRESSURE: 79800 0 0 0 0 0 0 0 0 0 PRESSAVG: 79800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79800 0 0 0 0 0 0 0 0 0 ENERGY: 79800 1598.8310 2280.7882 2761.0719 210.4685 -27.9089 -947.9547 0.0000 7057.2052 3983.6308 16916.1321 298.2451 12932.5012 16950.4923 298.2144 PRESSURE: 79900 0 0 0 0 0 0 0 0 0 GPRESSURE: 79900 0 0 0 0 0 0 0 0 0 PRESSAVG: 79900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79900 0 0 0 0 0 0 0 0 0 ENERGY: 79900 1534.5817 2341.6809 2767.8259 207.7906 -27.7866 -919.1202 0.0000 7039.0569 3980.5565 16924.5858 298.0149 12944.0293 16957.4812 298.4340 PRESSURE: 80000 0 0 0 0 0 0 0 0 0 GPRESSURE: 80000 0 0 0 0 0 0 0 0 0 PRESSAVG: 80000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80000 0 0 0 0 0 0 0 0 0 TIMING: 80000 CPU: 186.157, 0.00191734/step Wall: 186.157, 0.00191734/step, 0.0108649 hours remaining, 133.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 1580.3300 2282.4878 2768.6863 201.1321 -27.4831 -937.1545 0.0000 7039.4085 4000.1615 16907.5685 299.4827 12907.4071 16941.9078 299.5143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80100 0 0 0 0 0 0 0 0 0 GPRESSURE: 80100 0 0 0 0 0 0 0 0 0 PRESSAVG: 80100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80100 0 0 0 0 0 0 0 0 0 ENERGY: 80100 1541.8712 2291.8276 2810.6903 209.1488 -27.6565 -955.4025 0.0000 7042.3464 4002.8287 16915.6540 299.6824 12912.8253 16944.6065 299.4917 PRESSURE: 80200 0 0 0 0 0 0 0 0 0 GPRESSURE: 80200 0 0 0 0 0 0 0 0 0 PRESSAVG: 80200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80200 0 0 0 0 0 0 0 0 0 ENERGY: 80200 1512.3925 2270.2759 2812.9194 213.9649 -28.8950 -934.8285 0.0000 7041.3232 4049.0383 16936.1907 303.1420 12887.1524 16970.4349 298.9901 LDB: ============= START OF LOAD BALANCING ============== 187.499 LDB: ============== END OF LOAD BALANCING =============== 187.499 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 187.499 PRESSURE: 80300 0 0 0 0 0 0 0 0 0 GPRESSURE: 80300 0 0 0 0 0 0 0 0 0 PRESSAVG: 80300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80300 0 0 0 0 0 0 0 0 0 ENERGY: 80300 1567.6906 2297.7853 2805.4300 213.6408 -28.5293 -916.7971 0.0000 7037.0678 3907.5785 16883.8666 292.5512 12976.2881 16917.8817 297.4787 LDB: ============= START OF LOAD BALANCING ============== 187.701 LDB: Largest compute 1187 load 0.007514 is 4.4% of average load 0.170159 LDB: Average compute 0.000400 is 0.2% of average load 0.170159 LDB: TIME 187.702 LOAD: AVG 0.170159 MAX 0.200594 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.469 MB LDB: TIME 187.702 LOAD: AVG 0.170159 MAX 0.200594 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 3 RefineTorusLB MEM: 133.473 MB LDB: TIME 187.702 LOAD: AVG 0.170159 MAX 0.172996 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 3 RefineTorusLB MEM: 133.473 MB LDB: ============== END OF LOAD BALANCING =============== 187.702 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 187.703 PRESSURE: 80400 0 0 0 0 0 0 0 0 0 GPRESSURE: 80400 0 0 0 0 0 0 0 0 0 PRESSAVG: 80400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80400 0 0 0 0 0 0 0 0 0 ENERGY: 80400 1517.7446 2266.3322 2810.3764 200.5997 -29.0648 -906.5931 0.0000 7037.8973 4020.8346 16918.1268 301.0304 12897.2922 16954.1749 298.4379 PRESSURE: 80500 0 0 0 0 0 0 0 0 0 GPRESSURE: 80500 0 0 0 0 0 0 0 0 0 PRESSAVG: 80500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80500 0 0 0 0 0 0 0 0 0 ENERGY: 80500 1546.6636 2363.5869 2791.1440 214.3234 -29.0663 -942.1928 0.0000 7048.2415 3912.7643 16905.4646 292.9395 12992.7003 16934.3268 298.3361 PRESSURE: 80600 0 0 0 0 0 0 0 0 0 GPRESSURE: 80600 0 0 0 0 0 0 0 0 0 PRESSAVG: 80600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80600 0 0 0 0 0 0 0 0 0 ENERGY: 80600 1538.3139 2271.9447 2809.3966 203.9283 -28.6278 -924.5248 0.0000 7052.3176 3988.1056 16910.8541 298.5801 12922.7485 16945.2768 298.1728 PRESSURE: 80700 0 0 0 0 0 0 0 0 0 GPRESSURE: 80700 0 0 0 0 0 0 0 0 0 PRESSAVG: 80700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80700 0 0 0 0 0 0 0 0 0 ENERGY: 80700 1547.7188 2280.0213 2819.0551 202.2521 -29.0453 -965.0069 0.0000 7053.6363 3953.5125 16862.1439 295.9902 12908.6314 16897.8644 296.8152 PRESSURE: 80800 0 0 0 0 0 0 0 0 0 GPRESSURE: 80800 0 0 0 0 0 0 0 0 0 PRESSAVG: 80800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80800 0 0 0 0 0 0 0 0 0 ENERGY: 80800 1504.8608 2310.3905 2774.0069 208.2260 -28.8593 -946.6143 0.0000 7050.3386 4004.9350 16877.2843 299.8401 12872.3493 16908.4420 295.4664 PRESSURE: 80900 0 0 0 0 0 0 0 0 0 GPRESSURE: 80900 0 0 0 0 0 0 0 0 0 PRESSAVG: 80900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80900 0 0 0 0 0 0 0 0 0 ENERGY: 80900 1522.7552 2340.9252 2775.5581 206.1390 -28.9204 -953.8502 0.0000 7049.4605 3987.5472 16899.6146 298.5383 12912.0674 16936.1733 297.9941 PRESSURE: 81000 0 0 0 0 0 0 0 0 0 GPRESSURE: 81000 0 0 0 0 0 0 0 0 0 PRESSAVG: 81000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81000 0 0 0 0 0 0 0 0 0 TIMING: 81000 CPU: 187.943, 0.00178618/step Wall: 187.943, 0.00178618/step, 0.00962551 hours remaining, 133.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81000 1544.6762 2287.7366 2777.3402 215.8202 -28.9905 -958.3822 0.0000 7056.6500 3976.7592 16871.6096 297.7306 12894.8504 16902.0152 297.8055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81100 0 0 0 0 0 0 0 0 0 GPRESSURE: 81100 0 0 0 0 0 0 0 0 0 PRESSAVG: 81100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81100 0 0 0 0 0 0 0 0 0 ENERGY: 81100 1545.3818 2267.6283 2817.7263 211.2134 -28.2182 -997.8589 0.0000 7051.0183 3970.7752 16837.6663 297.2826 12866.8911 16872.9037 298.4588 PRESSURE: 81200 0 0 0 0 0 0 0 0 0 GPRESSURE: 81200 0 0 0 0 0 0 0 0 0 PRESSAVG: 81200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81200 0 0 0 0 0 0 0 0 0 ENERGY: 81200 1489.1334 2334.5370 2802.5227 212.5146 -27.6557 -948.3417 0.0000 7048.3676 3988.1351 16899.2131 298.5823 12911.0780 16929.2518 297.7621 PRESSURE: 81300 0 0 0 0 0 0 0 0 0 GPRESSURE: 81300 0 0 0 0 0 0 0 0 0 PRESSAVG: 81300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81300 0 0 0 0 0 0 0 0 0 ENERGY: 81300 1543.4961 2284.3825 2790.9685 198.8710 -27.4758 -919.9837 0.0000 7045.2669 3983.4708 16898.9963 298.2331 12915.5255 16931.6349 298.4451 PRESSURE: 81400 0 0 0 0 0 0 0 0 0 GPRESSURE: 81400 0 0 0 0 0 0 0 0 0 PRESSAVG: 81400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81400 0 0 0 0 0 0 0 0 0 ENERGY: 81400 1541.5479 2286.9474 2794.8018 217.9803 -27.9959 -947.6653 0.0000 7055.9032 3987.3505 16908.8698 298.5235 12921.5194 16940.9142 297.7771 PRESSURE: 81500 0 0 0 0 0 0 0 0 0 GPRESSURE: 81500 0 0 0 0 0 0 0 0 0 PRESSAVG: 81500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81500 0 0 0 0 0 0 0 0 0 ENERGY: 81500 1589.9732 2276.4678 2769.1342 210.2814 -27.2665 -938.3892 0.0000 7057.8999 4023.7450 16961.8458 301.2483 12938.1008 16995.5910 299.9096 PRESSURE: 81600 0 0 0 0 0 0 0 0 0 GPRESSURE: 81600 0 0 0 0 0 0 0 0 0 PRESSAVG: 81600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81600 0 0 0 0 0 0 0 0 0 ENERGY: 81600 1548.4554 2303.7521 2786.3016 206.1035 -26.7960 -933.7578 0.0000 7057.8239 3988.1193 16930.0022 298.5811 12941.8828 16962.5204 301.2853 PRESSURE: 81700 0 0 0 0 0 0 0 0 0 GPRESSURE: 81700 0 0 0 0 0 0 0 0 0 PRESSAVG: 81700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81700 0 0 0 0 0 0 0 0 0 ENERGY: 81700 1559.9537 2321.8286 2793.0680 208.6861 -27.1090 -929.9036 0.0000 7066.4862 3952.7158 16945.7258 295.9305 12993.0101 16981.4453 300.1332 PRESSURE: 81800 0 0 0 0 0 0 0 0 0 GPRESSURE: 81800 0 0 0 0 0 0 0 0 0 PRESSAVG: 81800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81800 0 0 0 0 0 0 0 0 0 ENERGY: 81800 1536.5435 2273.8455 2804.3673 209.4752 -28.0012 -937.4415 0.0000 7058.8927 4040.6861 16958.3676 302.5167 12917.6815 16991.6079 300.3294 PRESSURE: 81900 0 0 0 0 0 0 0 0 0 GPRESSURE: 81900 0 0 0 0 0 0 0 0 0 PRESSAVG: 81900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81900 0 0 0 0 0 0 0 0 0 ENERGY: 81900 1599.4181 2295.0445 2757.6874 224.6017 -28.7110 -949.8650 0.0000 7053.7204 3990.9857 16942.8819 298.7957 12951.8961 16972.9921 302.3208 PRESSURE: 82000 0 0 0 0 0 0 0 0 0 GPRESSURE: 82000 0 0 0 0 0 0 0 0 0 PRESSAVG: 82000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82000 0 0 0 0 0 0 0 0 0 TIMING: 82000 CPU: 189.819, 0.00187541/step Wall: 189.819, 0.00187541/step, 0.0095854 hours remaining, 133.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 1606.7316 2312.4479 2775.2368 210.0017 -27.7668 -967.5361 0.0000 7055.9504 3995.8927 16960.9582 299.1631 12965.0655 16988.5689 301.7786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82100 0 0 0 0 0 0 0 0 0 GPRESSURE: 82100 0 0 0 0 0 0 0 0 0 PRESSAVG: 82100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82100 0 0 0 0 0 0 0 0 0 ENERGY: 82100 1576.1545 2300.6472 2797.4380 214.7477 -28.5926 -982.9248 0.0000 7060.2752 4009.8747 16947.6199 300.2099 12937.7452 16979.1310 300.5076 PRESSURE: 82200 0 0 0 0 0 0 0 0 0 GPRESSURE: 82200 0 0 0 0 0 0 0 0 0 PRESSAVG: 82200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82200 0 0 0 0 0 0 0 0 0 ENERGY: 82200 1511.6928 2304.3991 2752.7634 197.5079 -28.8832 -962.2175 0.0000 7062.3094 4069.4086 16906.9807 304.6670 12837.5721 16942.5989 300.0410 PRESSURE: 82300 0 0 0 0 0 0 0 0 0 GPRESSURE: 82300 0 0 0 0 0 0 0 0 0 PRESSAVG: 82300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82300 0 0 0 0 0 0 0 0 0 ENERGY: 82300 1567.8867 2294.8469 2759.6323 200.3848 -27.7965 -977.7848 0.0000 7062.1139 3999.4973 16878.7805 299.4330 12879.2833 16911.4289 298.7954 PRESSURE: 82400 0 0 0 0 0 0 0 0 0 GPRESSURE: 82400 0 0 0 0 0 0 0 0 0 PRESSAVG: 82400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82400 0 0 0 0 0 0 0 0 0 ENERGY: 82400 1513.8363 2275.6062 2799.1113 210.2482 -26.9008 -964.6901 0.0000 7070.1989 4004.7375 16882.1474 299.8253 12877.4100 16917.0772 297.0486 PRESSURE: 82500 0 0 0 0 0 0 0 0 0 GPRESSURE: 82500 0 0 0 0 0 0 0 0 0 PRESSAVG: 82500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82500 0 0 0 0 0 0 0 0 0 ENERGY: 82500 1529.3761 2321.7431 2769.5098 217.0112 -27.9779 -944.6344 0.0000 7068.2835 3985.8807 16919.1920 298.4135 12933.3113 16953.8548 298.3113 PRESSURE: 82600 0 0 0 0 0 0 0 0 0 GPRESSURE: 82600 0 0 0 0 0 0 0 0 0 PRESSAVG: 82600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82600 0 0 0 0 0 0 0 0 0 ENERGY: 82600 1588.3863 2273.5582 2793.3609 205.4188 -27.9209 -960.5931 0.0000 7062.3747 4002.6926 16937.2777 299.6722 12934.5851 16966.5279 300.0493 PRESSURE: 82700 0 0 0 0 0 0 0 0 0 GPRESSURE: 82700 0 0 0 0 0 0 0 0 0 PRESSAVG: 82700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82700 0 0 0 0 0 0 0 0 0 ENERGY: 82700 1506.1602 2328.0961 2799.2775 215.0875 -27.5615 -984.9129 0.0000 7058.6977 3998.4122 16893.2568 299.3517 12894.8446 16928.2161 299.3485 PRESSURE: 82800 0 0 0 0 0 0 0 0 0 GPRESSURE: 82800 0 0 0 0 0 0 0 0 0 PRESSAVG: 82800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82800 0 0 0 0 0 0 0 0 0 ENERGY: 82800 1576.3988 2326.2185 2791.4728 199.5480 -26.4464 -956.8229 0.0000 7057.5635 3983.3205 16951.2529 298.2218 12967.9324 16987.2721 299.1324 PRESSURE: 82900 0 0 0 0 0 0 0 0 0 GPRESSURE: 82900 0 0 0 0 0 0 0 0 0 PRESSAVG: 82900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82900 0 0 0 0 0 0 0 0 0 ENERGY: 82900 1563.2367 2295.2024 2767.6407 205.3723 -26.8172 -915.0063 0.0000 7058.0039 3987.4022 16935.0347 298.5274 12947.6325 16964.7314 299.0041 PRESSURE: 83000 0 0 0 0 0 0 0 0 0 GPRESSURE: 83000 0 0 0 0 0 0 0 0 0 PRESSAVG: 83000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83000 0 0 0 0 0 0 0 0 0 TIMING: 83000 CPU: 191.654, 0.00183577/step Wall: 191.654, 0.00183577/step, 0.00887288 hours remaining, 133.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83000 1579.6068 2243.1297 2784.3048 209.4344 -27.2619 -947.3738 0.0000 7061.5850 4005.9843 16909.4093 299.9186 12903.4250 16944.0420 299.1865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83100 0 0 0 0 0 0 0 0 0 GPRESSURE: 83100 0 0 0 0 0 0 0 0 0 PRESSAVG: 83100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83100 0 0 0 0 0 0 0 0 0 ENERGY: 83100 1536.2204 2286.2282 2809.5074 214.3481 -26.7863 -948.8075 0.0000 7063.5266 3970.2117 16904.4487 297.2404 12934.2369 16934.1201 299.5941 PRESSURE: 83200 0 0 0 0 0 0 0 0 0 GPRESSURE: 83200 0 0 0 0 0 0 0 0 0 PRESSAVG: 83200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83200 0 0 0 0 0 0 0 0 0 ENERGY: 83200 1522.3698 2326.1593 2803.7155 222.4558 -26.5331 -941.9474 0.0000 7064.1069 3952.2060 16922.5329 295.8924 12970.3268 16953.7683 298.5121 PRESSURE: 83300 0 0 0 0 0 0 0 0 0 GPRESSURE: 83300 0 0 0 0 0 0 0 0 0 PRESSAVG: 83300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83300 0 0 0 0 0 0 0 0 0 ENERGY: 83300 1548.4328 2319.2574 2808.0612 209.5761 -26.0348 -960.7975 0.0000 7064.1728 3975.5903 16938.2582 297.6431 12962.6679 16972.5497 297.4002 PRESSURE: 83400 0 0 0 0 0 0 0 0 0 GPRESSURE: 83400 0 0 0 0 0 0 0 0 0 PRESSAVG: 83400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83400 0 0 0 0 0 0 0 0 0 ENERGY: 83400 1526.6099 2335.2044 2782.2249 219.1877 -27.2809 -978.4599 0.0000 7064.7896 3966.4011 16888.6767 296.9551 12922.2756 16923.1033 298.3968 PRESSURE: 83500 0 0 0 0 0 0 0 0 0 GPRESSURE: 83500 0 0 0 0 0 0 0 0 0 PRESSAVG: 83500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83500 0 0 0 0 0 0 0 0 0 ENERGY: 83500 1517.4565 2359.4790 2792.8983 199.9077 -26.3175 -966.1723 0.0000 7058.3740 3972.3893 16908.0149 297.4034 12935.6257 16939.0070 299.7151 PRESSURE: 83600 0 0 0 0 0 0 0 0 0 GPRESSURE: 83600 0 0 0 0 0 0 0 0 0 PRESSAVG: 83600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83600 0 0 0 0 0 0 0 0 0 ENERGY: 83600 1468.6657 2318.1409 2806.9098 199.3910 -26.9342 -948.4827 0.0000 7051.8800 3934.5319 16804.1024 294.5691 12869.5705 16836.0442 296.7365 PRESSURE: 83700 0 0 0 0 0 0 0 0 0 GPRESSURE: 83700 0 0 0 0 0 0 0 0 0 PRESSAVG: 83700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83700 0 0 0 0 0 0 0 0 0 ENERGY: 83700 1531.0452 2262.4844 2789.0551 211.1835 -27.0153 -984.0081 0.0000 7055.0956 3955.9367 16793.7770 296.1717 12837.8403 16828.4887 294.8380 PRESSURE: 83800 0 0 0 0 0 0 0 0 0 GPRESSURE: 83800 0 0 0 0 0 0 0 0 0 PRESSAVG: 83800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83800 0 0 0 0 0 0 0 0 0 ENERGY: 83800 1544.9416 2274.4843 2764.2075 212.3570 -27.3436 -946.5374 0.0000 7054.4524 3998.6553 16875.2171 299.3699 12876.5618 16903.0827 295.1666 PRESSURE: 83900 0 0 0 0 0 0 0 0 0 GPRESSURE: 83900 0 0 0 0 0 0 0 0 0 PRESSAVG: 83900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83900 0 0 0 0 0 0 0 0 0 ENERGY: 83900 1545.5891 2275.0834 2756.6994 196.7602 -26.9236 -966.8486 0.0000 7053.8293 4013.5274 16847.7165 300.4834 12834.1891 16877.9115 296.5504 PRESSURE: 84000 0 0 0 0 0 0 0 0 0 GPRESSURE: 84000 0 0 0 0 0 0 0 0 0 PRESSAVG: 84000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84000 0 0 0 0 0 0 0 0 0 TIMING: 84000 CPU: 193.556, 0.00190185/step Wall: 193.556, 0.00190185/step, 0.00866399 hours remaining, 133.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 1498.3373 2264.6064 2802.3293 207.7143 -25.7556 -977.9686 0.0000 7059.9006 3926.7091 16755.8728 293.9835 12829.1637 16788.1202 294.7264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 84100 0 0 0 0 0 0 0 0 0 GPRESSURE: 84100 0 0 0 0 0 0 0 0 0 PRESSAVG: 84100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84100 0 0 0 0 0 0 0 0 0 ENERGY: 84100 1515.2322 2261.1021 2753.3038 215.1736 -26.4513 -974.9474 0.0000 7065.5760 3988.5088 16797.4978 298.6103 12808.9890 16834.5428 294.1679 PRESSURE: 84200 0 0 0 0 0 0 0 0 0 GPRESSURE: 84200 0 0 0 0 0 0 0 0 0 PRESSAVG: 84200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84200 0 0 0 0 0 0 0 0 0 ENERGY: 84200 1532.2724 2362.1707 2748.4608 211.4098 -27.4183 -951.6271 0.0000 7059.4562 3874.7781 16809.5026 290.0955 12934.7244 16840.6469 294.5465 LDB: ============= START OF LOAD BALANCING ============== 194.981 LDB: ============== END OF LOAD BALANCING =============== 194.981 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 194.981 PRESSURE: 84300 0 0 0 0 0 0 0 0 0 GPRESSURE: 84300 0 0 0 0 0 0 0 0 0 PRESSAVG: 84300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84300 0 0 0 0 0 0 0 0 0 ENERGY: 84300 1550.8558 2243.8060 2735.6276 193.6747 -27.4319 -955.9079 0.0000 7066.8981 3966.0153 16773.5376 296.9262 12807.5223 16803.3322 293.7545 LDB: ============= START OF LOAD BALANCING ============== 195.179 LDB: Largest compute 1187 load 0.007354 is 4.8% of average load 0.153435 LDB: Average compute 0.000368 is 0.2% of average load 0.153435 LDB: TIME 195.179 LOAD: AVG 0.153435 MAX 0.197611 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.586 MB LDB: TIME 195.179 LOAD: AVG 0.153435 MAX 0.197611 PROXIES: TOTAL 105 MAXPE 35 MAXPATCH 3 RefineTorusLB MEM: 133.59 MB LDB: TIME 195.18 LOAD: AVG 0.153435 MAX 0.155613 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 3 RefineTorusLB MEM: 133.59 MB LDB: ============== END OF LOAD BALANCING =============== 195.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 195.181 PRESSURE: 84400 0 0 0 0 0 0 0 0 0 GPRESSURE: 84400 0 0 0 0 0 0 0 0 0 PRESSAVG: 84400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84400 0 0 0 0 0 0 0 0 0 ENERGY: 84400 1514.8301 2288.6744 2775.0813 212.7600 -27.8102 -955.0833 0.0000 7063.2551 3928.6333 16800.3406 294.1275 12871.7073 16836.5320 294.1209 PRESSURE: 84500 0 0 0 0 0 0 0 0 0 GPRESSURE: 84500 0 0 0 0 0 0 0 0 0 PRESSAVG: 84500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84500 0 0 0 0 0 0 0 0 0 ENERGY: 84500 1506.8786 2291.0136 2800.1059 207.1706 -27.4880 -979.5267 0.0000 7058.3982 3959.2292 16815.7813 296.4182 12856.5521 16848.8349 294.6636 PRESSURE: 84600 0 0 0 0 0 0 0 0 0 GPRESSURE: 84600 0 0 0 0 0 0 0 0 0 PRESSAVG: 84600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84600 0 0 0 0 0 0 0 0 0 ENERGY: 84600 1526.4851 2290.2336 2763.8003 207.5878 -29.0370 -955.0585 0.0000 7060.3113 3917.1182 16781.4409 293.2654 12864.3227 16811.2722 295.6888 PRESSURE: 84700 0 0 0 0 0 0 0 0 0 GPRESSURE: 84700 0 0 0 0 0 0 0 0 0 PRESSAVG: 84700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84700 0 0 0 0 0 0 0 0 0 ENERGY: 84700 1566.6356 2238.8874 2776.9431 215.6216 -27.1578 -940.8763 0.0000 7059.1594 3950.2451 16839.4580 295.7456 12889.2129 16869.5371 296.1983 PRESSURE: 84800 0 0 0 0 0 0 0 0 0 GPRESSURE: 84800 0 0 0 0 0 0 0 0 0 PRESSAVG: 84800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84800 0 0 0 0 0 0 0 0 0 ENERGY: 84800 1546.4639 2283.8518 2798.6977 203.7100 -27.9059 -988.2792 0.0000 7062.2787 3952.6546 16831.4716 295.9260 12878.8170 16863.3949 295.7232 PRESSURE: 84900 0 0 0 0 0 0 0 0 0 GPRESSURE: 84900 0 0 0 0 0 0 0 0 0 PRESSAVG: 84900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84900 0 0 0 0 0 0 0 0 0 ENERGY: 84900 1590.9157 2227.6613 2805.8215 188.6713 -28.9701 -933.4739 0.0000 7053.7430 3979.3127 16883.6815 297.9218 12904.3688 16913.8959 295.8892 PRESSURE: 85000 0 0 0 0 0 0 0 0 0 GPRESSURE: 85000 0 0 0 0 0 0 0 0 0 PRESSAVG: 85000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85000 0 0 0 0 0 0 0 0 0 TIMING: 85000 CPU: 195.448, 0.00189183/step Wall: 195.448, 0.00189183/step, 0.00809284 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85000 1528.3526 2278.2081 2777.5451 206.1774 -28.0889 -941.9744 0.0000 7062.8354 4006.2653 16889.3205 299.9397 12883.0552 16921.1595 299.3517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85100 0 0 0 0 0 0 0 0 0 GPRESSURE: 85100 0 0 0 0 0 0 0 0 0 PRESSAVG: 85100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85100 0 0 0 0 0 0 0 0 0 ENERGY: 85100 1576.6960 2302.1003 2761.4996 204.7021 -27.2742 -960.5840 0.0000 7053.8793 3972.6870 16883.7061 297.4257 12911.0191 16916.4582 298.4654 PRESSURE: 85200 0 0 0 0 0 0 0 0 0 GPRESSURE: 85200 0 0 0 0 0 0 0 0 0 PRESSAVG: 85200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85200 0 0 0 0 0 0 0 0 0 ENERGY: 85200 1587.3233 2279.0938 2775.0099 207.5888 -27.8097 -958.5382 0.0000 7048.0215 3962.0216 16872.7110 296.6272 12910.6894 16904.0470 298.4595 PRESSURE: 85300 0 0 0 0 0 0 0 0 0 GPRESSURE: 85300 0 0 0 0 0 0 0 0 0 PRESSAVG: 85300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85300 0 0 0 0 0 0 0 0 0 ENERGY: 85300 1548.4960 2331.5789 2785.2175 220.5831 -28.2783 -965.8390 0.0000 7049.1960 3961.7331 16902.6872 296.6056 12940.9541 16935.9838 297.3139 PRESSURE: 85400 0 0 0 0 0 0 0 0 0 GPRESSURE: 85400 0 0 0 0 0 0 0 0 0 PRESSAVG: 85400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85400 0 0 0 0 0 0 0 0 0 ENERGY: 85400 1572.8985 2283.9817 2769.8601 208.0863 -27.8474 -921.4669 0.0000 7044.6878 3957.4545 16887.6546 296.2853 12930.2002 16922.9665 298.3770 PRESSURE: 85500 0 0 0 0 0 0 0 0 0 GPRESSURE: 85500 0 0 0 0 0 0 0 0 0 PRESSAVG: 85500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85500 0 0 0 0 0 0 0 0 0 ENERGY: 85500 1562.4562 2343.4782 2769.3938 217.4093 -27.1465 -972.2545 0.0000 7048.8777 4020.7111 16962.9253 301.0212 12942.2141 16994.7961 301.0802 PRESSURE: 85600 0 0 0 0 0 0 0 0 0 GPRESSURE: 85600 0 0 0 0 0 0 0 0 0 PRESSAVG: 85600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85600 0 0 0 0 0 0 0 0 0 ENERGY: 85600 1588.2474 2288.4063 2788.9253 200.9032 -27.6343 -948.1267 0.0000 7048.0729 3973.1273 16911.9213 297.4587 12938.7940 16947.6736 299.7160 PRESSURE: 85700 0 0 0 0 0 0 0 0 0 GPRESSURE: 85700 0 0 0 0 0 0 0 0 0 PRESSAVG: 85700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85700 0 0 0 0 0 0 0 0 0 ENERGY: 85700 1568.2120 2289.5398 2783.2461 207.0176 -27.6865 -960.3698 0.0000 7041.3869 4068.5144 16969.8606 304.6001 12901.3462 17007.2427 300.4020 PRESSURE: 85800 0 0 0 0 0 0 0 0 0 GPRESSURE: 85800 0 0 0 0 0 0 0 0 0 PRESSAVG: 85800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85800 0 0 0 0 0 0 0 0 0 ENERGY: 85800 1542.1516 2273.1242 2779.3182 216.4405 -28.4221 -915.0230 0.0000 7042.4484 4095.8844 17005.9221 306.6492 12910.0377 17040.2765 301.4911 PRESSURE: 85900 0 0 0 0 0 0 0 0 0 GPRESSURE: 85900 0 0 0 0 0 0 0 0 0 PRESSAVG: 85900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85900 0 0 0 0 0 0 0 0 0 ENERGY: 85900 1544.7113 2346.4034 2779.4029 217.1691 -28.4466 -925.4205 0.0000 7049.4506 4060.5781 17043.8481 304.0059 12983.2701 17076.1285 303.9804 PRESSURE: 86000 0 0 0 0 0 0 0 0 0 GPRESSURE: 86000 0 0 0 0 0 0 0 0 0 PRESSAVG: 86000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86000 0 0 0 0 0 0 0 0 0 TIMING: 86000 CPU: 197.345, 0.00189713/step Wall: 197.345, 0.00189713/step, 0.00758851 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 1521.8149 2349.9366 2811.4659 193.6658 -26.8383 -966.6289 0.0000 7058.7691 4038.1921 16980.3772 302.3299 12942.1851 17013.3287 303.9050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86100 0 0 0 0 0 0 0 0 0 GPRESSURE: 86100 0 0 0 0 0 0 0 0 0 PRESSAVG: 86100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86100 0 0 0 0 0 0 0 0 0 ENERGY: 86100 1557.0700 2312.8206 2805.7636 205.7668 -27.7335 -932.9249 0.0000 7064.3339 3962.6199 16947.7163 296.6720 12985.0964 16977.6202 301.0534 PRESSURE: 86200 0 0 0 0 0 0 0 0 0 GPRESSURE: 86200 0 0 0 0 0 0 0 0 0 PRESSAVG: 86200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86200 0 0 0 0 0 0 0 0 0 ENERGY: 86200 1547.8231 2297.5781 2781.1867 212.6408 -28.0840 -958.9320 0.0000 7059.2836 4005.0295 16916.5259 299.8471 12911.4964 16946.6705 298.7471 PRESSURE: 86300 0 0 0 0 0 0 0 0 0 GPRESSURE: 86300 0 0 0 0 0 0 0 0 0 PRESSAVG: 86300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86300 0 0 0 0 0 0 0 0 0 ENERGY: 86300 1517.9991 2267.3172 2780.4879 203.7132 -27.1041 -892.3646 0.0000 7064.9626 3994.5420 16909.5533 299.0620 12915.0113 16941.9807 298.7920 PRESSURE: 86400 0 0 0 0 0 0 0 0 0 GPRESSURE: 86400 0 0 0 0 0 0 0 0 0 PRESSAVG: 86400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86400 0 0 0 0 0 0 0 0 0 ENERGY: 86400 1582.8838 2313.2252 2795.7474 202.7475 -27.7270 -974.8390 0.0000 7069.1411 3937.7061 16898.8851 294.8068 12961.1790 16927.7544 298.3766 PRESSURE: 86500 0 0 0 0 0 0 0 0 0 GPRESSURE: 86500 0 0 0 0 0 0 0 0 0 PRESSAVG: 86500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86500 0 0 0 0 0 0 0 0 0 ENERGY: 86500 1504.6892 2290.1836 2785.9190 222.6641 -26.7707 -934.1982 0.0000 7065.3045 3997.2498 16905.0413 299.2647 12907.7915 16939.0877 298.2743 PRESSURE: 86600 0 0 0 0 0 0 0 0 0 GPRESSURE: 86600 0 0 0 0 0 0 0 0 0 PRESSAVG: 86600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86600 0 0 0 0 0 0 0 0 0 ENERGY: 86600 1540.2164 2328.5910 2788.2324 214.2745 -26.7375 -947.7722 0.0000 7064.4685 3952.3885 16913.6614 295.9060 12961.2729 16943.6685 297.8698 PRESSURE: 86700 0 0 0 0 0 0 0 0 0 GPRESSURE: 86700 0 0 0 0 0 0 0 0 0 PRESSAVG: 86700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86700 0 0 0 0 0 0 0 0 0 ENERGY: 86700 1565.4627 2260.6735 2808.0497 209.4541 -28.6766 -934.3918 0.0000 7052.6167 3959.5895 16892.7779 296.4452 12933.1884 16920.2226 297.7608 PRESSURE: 86800 0 0 0 0 0 0 0 0 0 GPRESSURE: 86800 0 0 0 0 0 0 0 0 0 PRESSAVG: 86800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86800 0 0 0 0 0 0 0 0 0 ENERGY: 86800 1591.6854 2310.4094 2775.9532 210.5223 -28.4043 -931.7602 0.0000 7064.7660 3980.9625 16974.1343 298.0453 12993.1718 17007.9030 299.1119 PRESSURE: 86900 0 0 0 0 0 0 0 0 0 GPRESSURE: 86900 0 0 0 0 0 0 0 0 0 PRESSAVG: 86900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86900 0 0 0 0 0 0 0 0 0 ENERGY: 86900 1543.2375 2310.0685 2772.1865 203.3573 -26.9727 -921.0858 0.0000 7056.1088 4032.1258 16969.0259 301.8758 12936.9000 16997.7830 298.9614 PRESSURE: 87000 0 0 0 0 0 0 0 0 0 GPRESSURE: 87000 0 0 0 0 0 0 0 0 0 PRESSAVG: 87000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87000 0 0 0 0 0 0 0 0 0 TIMING: 87000 CPU: 199.263, 0.00191753/step Wall: 199.263, 0.00191753/step, 0.00713748 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87000 1613.8156 2308.8756 2801.7996 201.8665 -26.4354 -952.1125 0.0000 7057.0212 4002.8807 17007.7112 299.6863 13004.8306 17040.1579 302.0314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 87100 0 0 0 0 0 0 0 0 0 GPRESSURE: 87100 0 0 0 0 0 0 0 0 0 PRESSAVG: 87100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87100 0 0 0 0 0 0 0 0 0 ENERGY: 87100 1527.7897 2279.9239 2794.6155 198.6715 -27.6033 -915.9910 0.0000 7045.6324 4032.6149 16935.6537 301.9124 12903.0388 16967.7608 300.6318 PRESSURE: 87200 0 0 0 0 0 0 0 0 0 GPRESSURE: 87200 0 0 0 0 0 0 0 0 0 PRESSAVG: 87200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87200 0 0 0 0 0 0 0 0 0 ENERGY: 87200 1557.6311 2278.6270 2815.1192 221.6969 -27.8662 -911.5762 0.0000 7042.0867 3937.9549 16913.6734 294.8254 12975.7184 16945.4307 299.2270 PRESSURE: 87300 0 0 0 0 0 0 0 0 0 GPRESSURE: 87300 0 0 0 0 0 0 0 0 0 PRESSAVG: 87300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87300 0 0 0 0 0 0 0 0 0 ENERGY: 87300 1524.9091 2378.9565 2804.5092 216.9757 -27.9765 -950.0412 0.0000 7048.8807 3917.2766 16913.4900 293.2773 12996.2134 16944.4063 297.9298 PRESSURE: 87400 0 0 0 0 0 0 0 0 0 GPRESSURE: 87400 0 0 0 0 0 0 0 0 0 PRESSAVG: 87400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87400 0 0 0 0 0 0 0 0 0 ENERGY: 87400 1516.4129 2307.7001 2840.1001 203.9983 -28.1281 -950.3386 0.0000 7050.4732 3953.0718 16893.2896 295.9572 12940.2178 16923.2244 298.8964 PRESSURE: 87500 0 0 0 0 0 0 0 0 0 GPRESSURE: 87500 0 0 0 0 0 0 0 0 0 PRESSAVG: 87500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87500 0 0 0 0 0 0 0 0 0 ENERGY: 87500 1524.3113 2315.4656 2799.5001 228.5429 -26.8863 -986.9308 0.0000 7050.7885 4001.7080 16906.4994 299.5985 12904.7914 16941.9656 297.3844 PRESSURE: 87600 0 0 0 0 0 0 0 0 0 GPRESSURE: 87600 0 0 0 0 0 0 0 0 0 PRESSAVG: 87600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87600 0 0 0 0 0 0 0 0 0 ENERGY: 87600 1557.5777 2246.7725 2808.3649 212.1710 -27.1406 -936.7553 0.0000 7054.4646 4002.1250 16917.5799 299.6297 12915.4549 16952.5653 297.9784 PRESSURE: 87700 0 0 0 0 0 0 0 0 0 GPRESSURE: 87700 0 0 0 0 0 0 0 0 0 PRESSAVG: 87700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87700 0 0 0 0 0 0 0 0 0 ENERGY: 87700 1531.1943 2284.4176 2795.8019 209.6969 -27.3669 -911.3153 0.0000 7054.9281 3930.6536 16868.0104 294.2788 12937.3568 16900.1876 297.9457 PRESSURE: 87800 0 0 0 0 0 0 0 0 0 GPRESSURE: 87800 0 0 0 0 0 0 0 0 0 PRESSAVG: 87800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87800 0 0 0 0 0 0 0 0 0 ENERGY: 87800 1529.8282 2337.3263 2785.5920 204.0658 -27.1295 -970.6831 0.0000 7053.1782 4033.2070 16945.3848 301.9567 12912.1777 16978.8529 299.2908 PRESSURE: 87900 0 0 0 0 0 0 0 0 0 GPRESSURE: 87900 0 0 0 0 0 0 0 0 0 PRESSAVG: 87900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87900 0 0 0 0 0 0 0 0 0 ENERGY: 87900 1574.4271 2364.4588 2784.5238 206.0751 -27.1889 -995.2731 0.0000 7057.5510 3983.1851 16947.7589 298.2117 12964.5738 16977.5304 302.4835 PRESSURE: 88000 0 0 0 0 0 0 0 0 0 GPRESSURE: 88000 0 0 0 0 0 0 0 0 0 PRESSAVG: 88000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88000 0 0 0 0 0 0 0 0 0 TIMING: 88000 CPU: 201.076, 0.00181273/step Wall: 201.076, 0.00181273/step, 0.00624386 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 1538.0309 2320.5910 2786.5462 207.9049 -26.6623 -931.2075 0.0000 7054.7973 3977.9198 16927.9203 297.8175 12950.0005 16960.6655 300.4444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88100 0 0 0 0 0 0 0 0 0 GPRESSURE: 88100 0 0 0 0 0 0 0 0 0 PRESSAVG: 88100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88100 0 0 0 0 0 0 0 0 0 ENERGY: 88100 1565.5618 2298.7027 2772.0413 216.7729 -26.8150 -962.8803 0.0000 7058.0714 4009.9773 16931.4320 300.2176 12921.4547 16963.9585 299.0654 PRESSURE: 88200 0 0 0 0 0 0 0 0 0 GPRESSURE: 88200 0 0 0 0 0 0 0 0 0 PRESSAVG: 88200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88200 0 0 0 0 0 0 0 0 0 ENERGY: 88200 1523.0277 2315.1794 2796.0350 202.2827 -27.3523 -955.9830 0.0000 7051.6154 4055.2776 16960.0825 303.6091 12904.8049 16995.0116 300.0500 LDB: ============= START OF LOAD BALANCING ============== 202.453 LDB: ============== END OF LOAD BALANCING =============== 202.453 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 202.453 PRESSURE: 88300 0 0 0 0 0 0 0 0 0 GPRESSURE: 88300 0 0 0 0 0 0 0 0 0 PRESSAVG: 88300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88300 0 0 0 0 0 0 0 0 0 ENERGY: 88300 1535.7795 2335.3736 2808.7449 210.1803 -28.4914 -985.0355 0.0000 7050.1005 3991.3258 16917.9777 298.8212 12926.6519 16949.2809 301.2915 LDB: ============= START OF LOAD BALANCING ============== 202.618 LDB: Largest compute 1187 load 0.007441 is 4.9% of average load 0.151093 LDB: Average compute 0.000351 is 0.2% of average load 0.151093 LDB: TIME 202.618 LOAD: AVG 0.151093 MAX 0.15666 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.848 MB LDB: TIME 202.618 LOAD: AVG 0.151093 MAX 0.15666 PROXIES: TOTAL 106 MAXPE 35 MAXPATCH 3 RefineTorusLB MEM: 133.848 MB LDB: TIME 202.62 LOAD: AVG 0.151093 MAX 0.153632 PROXIES: TOTAL 107 MAXPE 36 MAXPATCH 3 RefineTorusLB MEM: 133.848 MB LDB: ============== END OF LOAD BALANCING =============== 202.621 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 202.621 PRESSURE: 88400 0 0 0 0 0 0 0 0 0 GPRESSURE: 88400 0 0 0 0 0 0 0 0 0 PRESSAVG: 88400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88400 0 0 0 0 0 0 0 0 0 ENERGY: 88400 1528.0583 2313.4186 2801.4881 198.7030 -28.7114 -954.5547 0.0000 7050.7117 4025.6325 16934.7462 301.3896 12909.1137 16971.2927 298.4362 PRESSURE: 88500 0 0 0 0 0 0 0 0 0 GPRESSURE: 88500 0 0 0 0 0 0 0 0 0 PRESSAVG: 88500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88500 0 0 0 0 0 0 0 0 0 ENERGY: 88500 1596.2695 2300.4902 2780.4735 210.4426 -26.9854 -956.7539 0.0000 7061.0320 4051.7459 17016.7143 303.3447 12964.9684 17046.5611 302.8009 PRESSURE: 88600 0 0 0 0 0 0 0 0 0 GPRESSURE: 88600 0 0 0 0 0 0 0 0 0 PRESSAVG: 88600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88600 0 0 0 0 0 0 0 0 0 ENERGY: 88600 1527.5196 2310.3928 2778.6411 211.6853 -28.8645 -908.4235 0.0000 7062.2502 4010.9413 16964.1423 300.2897 12953.2010 16997.4218 301.6063 PRESSURE: 88700 0 0 0 0 0 0 0 0 0 GPRESSURE: 88700 0 0 0 0 0 0 0 0 0 PRESSAVG: 88700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88700 0 0 0 0 0 0 0 0 0 ENERGY: 88700 1561.9153 2317.1898 2785.8954 207.7528 -29.4182 -988.4564 0.0000 7059.3048 4036.7979 16950.9814 302.2256 12914.1835 16985.8997 300.1001 PRESSURE: 88800 0 0 0 0 0 0 0 0 0 GPRESSURE: 88800 0 0 0 0 0 0 0 0 0 PRESSAVG: 88800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88800 0 0 0 0 0 0 0 0 0 ENERGY: 88800 1506.0849 2311.6325 2795.1106 198.7938 -29.1183 -931.8103 0.0000 7059.3779 4023.0757 16933.1468 301.1982 12910.0711 16973.3596 300.4183 PRESSURE: 88900 0 0 0 0 0 0 0 0 0 GPRESSURE: 88900 0 0 0 0 0 0 0 0 0 PRESSAVG: 88900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88900 0 0 0 0 0 0 0 0 0 ENERGY: 88900 1576.3251 2284.8746 2750.9927 211.1615 -28.7814 -942.0445 0.0000 7054.8956 4036.3154 16943.7390 302.1894 12907.4236 16974.7740 301.0937 PRESSURE: 89000 0 0 0 0 0 0 0 0 0 GPRESSURE: 89000 0 0 0 0 0 0 0 0 0 PRESSAVG: 89000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89000 0 0 0 0 0 0 0 0 0 TIMING: 89000 CPU: 202.867, 0.00179147/step Wall: 202.867, 0.00179147/step, 0.005673 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89000 1544.0995 2345.2610 2760.4525 211.0248 -28.5253 -967.9220 0.0000 7053.6536 4041.3047 16959.3488 302.5630 12918.0441 16988.7076 300.5114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89100 0 0 0 0 0 0 0 0 0 GPRESSURE: 89100 0 0 0 0 0 0 0 0 0 PRESSAVG: 89100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89100 0 0 0 0 0 0 0 0 0 ENERGY: 89100 1539.4522 2320.2295 2819.4417 216.0282 -27.6783 -972.7165 0.0000 7055.0493 4033.7983 16983.6043 302.0010 12949.8060 17023.0027 302.4904 PRESSURE: 89200 0 0 0 0 0 0 0 0 0 GPRESSURE: 89200 0 0 0 0 0 0 0 0 0 PRESSAVG: 89200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89200 0 0 0 0 0 0 0 0 0 ENERGY: 89200 1591.1160 2261.8832 2810.1081 223.8173 -28.0937 -960.8718 0.0000 7053.6019 4014.1863 16965.7473 300.5327 12951.5609 16998.2506 300.8861 PRESSURE: 89300 0 0 0 0 0 0 0 0 0 GPRESSURE: 89300 0 0 0 0 0 0 0 0 0 PRESSAVG: 89300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89300 0 0 0 0 0 0 0 0 0 ENERGY: 89300 1550.1795 2260.8403 2789.1396 212.3092 -27.6190 -980.8915 0.0000 7052.4269 4072.3956 16928.7806 304.8907 12856.3850 16960.5308 300.0936 PRESSURE: 89400 0 0 0 0 0 0 0 0 0 GPRESSURE: 89400 0 0 0 0 0 0 0 0 0 PRESSAVG: 89400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89400 0 0 0 0 0 0 0 0 0 ENERGY: 89400 1533.3666 2331.2699 2794.7503 217.2145 -27.7155 -940.2318 0.0000 7049.4028 3988.2234 16946.2801 298.5889 12958.0567 16978.6094 299.9845 PRESSURE: 89500 0 0 0 0 0 0 0 0 0 GPRESSURE: 89500 0 0 0 0 0 0 0 0 0 PRESSAVG: 89500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89500 0 0 0 0 0 0 0 0 0 ENERGY: 89500 1556.3660 2309.8075 2812.7285 206.1566 -27.4199 -961.0617 0.0000 7055.2290 4001.1056 16952.9116 299.5534 12951.8060 16987.5171 300.6406 PRESSURE: 89600 0 0 0 0 0 0 0 0 0 GPRESSURE: 89600 0 0 0 0 0 0 0 0 0 PRESSAVG: 89600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89600 0 0 0 0 0 0 0 0 0 ENERGY: 89600 1566.8086 2315.6619 2860.4501 221.2581 -28.2795 -960.5358 0.0000 7056.3709 3936.2316 16967.9660 294.6964 13031.7344 17000.6929 300.1190 PRESSURE: 89700 0 0 0 0 0 0 0 0 0 GPRESSURE: 89700 0 0 0 0 0 0 0 0 0 PRESSAVG: 89700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89700 0 0 0 0 0 0 0 0 0 ENERGY: 89700 1565.8375 2329.1903 2794.6729 217.7311 -28.1903 -980.5684 0.0000 7057.8963 4036.8273 16993.3967 302.2278 12956.5694 17024.2322 301.5878 PRESSURE: 89800 0 0 0 0 0 0 0 0 0 GPRESSURE: 89800 0 0 0 0 0 0 0 0 0 PRESSAVG: 89800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89800 0 0 0 0 0 0 0 0 0 ENERGY: 89800 1529.4366 2348.0629 2779.9168 233.4245 -28.1804 -1008.6641 0.0000 7056.8996 4090.6985 17001.5944 306.2610 12910.8959 17033.7413 301.8263 PRESSURE: 89900 0 0 0 0 0 0 0 0 0 GPRESSURE: 89900 0 0 0 0 0 0 0 0 0 PRESSAVG: 89900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89900 0 0 0 0 0 0 0 0 0 ENERGY: 89900 1552.4846 2338.4837 2790.5264 204.4796 -29.2418 -980.3327 0.0000 7051.2258 4084.9527 17012.5783 305.8308 12927.6256 17044.2053 303.6938 PRESSURE: 90000 0 0 0 0 0 0 0 0 0 GPRESSURE: 90000 0 0 0 0 0 0 0 0 0 PRESSAVG: 90000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90000 0 0 0 0 0 0 0 0 0 TIMING: 90000 CPU: 204.789, 0.00192234/step Wall: 204.789, 0.00192234/step, 0.00555344 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 1569.3031 2296.7592 2804.6540 201.4697 -27.2611 -934.6879 0.0000 7049.2778 3970.9033 16930.4182 297.2922 12959.5149 16968.1165 302.8071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90100 0 0 0 0 0 0 0 0 0 GPRESSURE: 90100 0 0 0 0 0 0 0 0 0 PRESSAVG: 90100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90100 0 0 0 0 0 0 0 0 0 ENERGY: 90100 1580.0087 2361.4377 2790.0552 221.5614 -27.8281 -982.2067 0.0000 7054.1863 3984.6025 16981.8172 298.3178 12997.2147 17009.5074 300.3247 PRESSURE: 90200 0 0 0 0 0 0 0 0 0 GPRESSURE: 90200 0 0 0 0 0 0 0 0 0 PRESSAVG: 90200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90200 0 0 0 0 0 0 0 0 0 ENERGY: 90200 1566.1116 2358.2776 2801.0206 204.3922 -29.4227 -967.2364 0.0000 7053.1634 4061.4476 17047.7540 304.0710 12986.3064 17078.8550 302.5690 PRESSURE: 90300 0 0 0 0 0 0 0 0 0 GPRESSURE: 90300 0 0 0 0 0 0 0 0 0 PRESSAVG: 90300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90300 0 0 0 0 0 0 0 0 0 ENERGY: 90300 1541.5719 2396.0888 2795.9963 214.3566 -29.3963 -943.9063 0.0000 7050.4321 3968.1181 16993.2611 297.0837 13025.1431 17020.8939 304.0682 PRESSURE: 90400 0 0 0 0 0 0 0 0 0 GPRESSURE: 90400 0 0 0 0 0 0 0 0 0 PRESSAVG: 90400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90400 0 0 0 0 0 0 0 0 0 ENERGY: 90400 1599.3863 2312.0889 2809.3690 214.3058 -29.3409 -943.1854 0.0000 7044.3205 3963.8798 16970.8241 296.7664 13006.9443 17003.4232 300.8051 PRESSURE: 90500 0 0 0 0 0 0 0 0 0 GPRESSURE: 90500 0 0 0 0 0 0 0 0 0 PRESSAVG: 90500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90500 0 0 0 0 0 0 0 0 0 ENERGY: 90500 1545.5199 2330.9727 2764.4643 192.0996 -29.5426 -918.6414 0.0000 7043.2649 4010.9540 16939.0913 300.2907 12928.1373 16967.1749 301.7065 PRESSURE: 90600 0 0 0 0 0 0 0 0 0 GPRESSURE: 90600 0 0 0 0 0 0 0 0 0 PRESSAVG: 90600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90600 0 0 0 0 0 0 0 0 0 ENERGY: 90600 1561.5820 2332.7828 2756.6579 199.7236 -28.9866 -946.0316 0.0000 7045.9087 4038.2652 16959.9021 302.3354 12921.6369 16987.9833 300.0421 PRESSURE: 90700 0 0 0 0 0 0 0 0 0 GPRESSURE: 90700 0 0 0 0 0 0 0 0 0 PRESSAVG: 90700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90700 0 0 0 0 0 0 0 0 0 ENERGY: 90700 1569.2832 2299.0623 2744.8379 220.9791 -29.7433 -954.4869 0.0000 7052.2031 4016.6586 16918.7940 300.7178 12902.1354 16952.4413 299.3760 PRESSURE: 90800 0 0 0 0 0 0 0 0 0 GPRESSURE: 90800 0 0 0 0 0 0 0 0 0 PRESSAVG: 90800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90800 0 0 0 0 0 0 0 0 0 ENERGY: 90800 1551.8356 2310.0178 2761.0132 195.8601 -29.4474 -952.1325 0.0000 7062.1292 4009.0829 16908.3589 300.1506 12899.2760 16942.7827 299.0177 PRESSURE: 90900 0 0 0 0 0 0 0 0 0 GPRESSURE: 90900 0 0 0 0 0 0 0 0 0 PRESSAVG: 90900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90900 0 0 0 0 0 0 0 0 0 ENERGY: 90900 1543.8712 2314.4850 2785.3316 212.7343 -28.9353 -954.2746 0.0000 7053.8531 3975.2954 16902.3606 297.6210 12927.0652 16935.4507 298.6964 PRESSURE: 91000 0 0 0 0 0 0 0 0 0 GPRESSURE: 91000 0 0 0 0 0 0 0 0 0 PRESSAVG: 91000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91000 0 0 0 0 0 0 0 0 0 TIMING: 91000 CPU: 206.586, 0.00179622/step Wall: 206.586, 0.00179622/step, 0.00469014 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91000 1501.7808 2379.8181 2785.2373 211.1506 -29.1630 -982.5694 0.0000 7052.8707 4021.6731 16940.7983 301.0932 12919.1252 16975.9187 301.4136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91100 0 0 0 0 0 0 0 0 0 GPRESSURE: 91100 0 0 0 0 0 0 0 0 0 PRESSAVG: 91100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91100 0 0 0 0 0 0 0 0 0 ENERGY: 91100 1580.1572 2305.9514 2779.9225 204.4309 -27.5213 -1011.3843 0.0000 7057.6716 3996.9351 16886.1633 299.2411 12889.2281 16919.5056 300.7026 PRESSURE: 91200 0 0 0 0 0 0 0 0 0 GPRESSURE: 91200 0 0 0 0 0 0 0 0 0 PRESSAVG: 91200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91200 0 0 0 0 0 0 0 0 0 ENERGY: 91200 1501.8634 2293.8849 2782.1992 212.6221 -27.6622 -934.3649 0.0000 7051.3786 4020.6141 16900.5353 301.0139 12879.9212 16935.3510 299.4984 PRESSURE: 91300 0 0 0 0 0 0 0 0 0 GPRESSURE: 91300 0 0 0 0 0 0 0 0 0 PRESSAVG: 91300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91300 0 0 0 0 0 0 0 0 0 ENERGY: 91300 1512.5002 2345.1888 2784.5950 224.5381 -27.0953 -976.6308 0.0000 7056.8195 3949.0606 16868.9760 295.6569 12919.9154 16901.0705 298.0230 PRESSURE: 91400 0 0 0 0 0 0 0 0 0 GPRESSURE: 91400 0 0 0 0 0 0 0 0 0 PRESSAVG: 91400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91400 0 0 0 0 0 0 0 0 0 ENERGY: 91400 1514.4454 2330.5169 2778.8736 233.3214 -27.6845 -1020.4432 0.0000 7055.5998 3954.5763 16819.2054 296.0698 12864.6291 16852.9404 297.3268 PRESSURE: 91500 0 0 0 0 0 0 0 0 0 GPRESSURE: 91500 0 0 0 0 0 0 0 0 0 PRESSAVG: 91500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91500 0 0 0 0 0 0 0 0 0 ENERGY: 91500 1571.8019 2296.8378 2786.6097 216.5173 -27.3020 -972.2634 0.0000 7051.0150 3962.0534 16885.2698 296.6296 12923.2164 16916.2177 298.0979 PRESSURE: 91600 0 0 0 0 0 0 0 0 0 GPRESSURE: 91600 0 0 0 0 0 0 0 0 0 PRESSAVG: 91600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91600 0 0 0 0 0 0 0 0 0 ENERGY: 91600 1573.8581 2256.2102 2819.2694 210.0468 -27.8336 -957.9087 0.0000 7055.5289 3943.9606 16873.1318 295.2751 12929.1711 16905.3694 296.2390 PRESSURE: 91700 0 0 0 0 0 0 0 0 0 GPRESSURE: 91700 0 0 0 0 0 0 0 0 0 PRESSAVG: 91700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91700 0 0 0 0 0 0 0 0 0 ENERGY: 91700 1478.9392 2308.4650 2819.5640 203.6102 -27.7693 -934.4350 0.0000 7054.9866 4017.0120 16920.3728 300.7442 12903.3608 16951.0712 298.3705 PRESSURE: 91800 0 0 0 0 0 0 0 0 0 GPRESSURE: 91800 0 0 0 0 0 0 0 0 0 PRESSAVG: 91800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91800 0 0 0 0 0 0 0 0 0 ENERGY: 91800 1559.3543 2338.0271 2814.1945 214.2616 -28.1919 -965.8081 0.0000 7051.3467 3973.1610 16956.3452 297.4612 12983.1842 16989.5976 299.1098 PRESSURE: 91900 0 0 0 0 0 0 0 0 0 GPRESSURE: 91900 0 0 0 0 0 0 0 0 0 PRESSAVG: 91900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91900 0 0 0 0 0 0 0 0 0 ENERGY: 91900 1559.3645 2349.8306 2769.9034 185.5022 -27.3290 -951.7586 0.0000 7057.7543 3986.8788 16930.1462 298.4882 12943.2674 16958.5872 298.6659 PRESSURE: 92000 0 0 0 0 0 0 0 0 0 GPRESSURE: 92000 0 0 0 0 0 0 0 0 0 PRESSAVG: 92000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92000 0 0 0 0 0 0 0 0 0 TIMING: 92000 CPU: 208.514, 0.00192808/step Wall: 208.514, 0.00192808/step, 0.00449884 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 1551.9345 2298.3035 2765.9076 210.2298 -26.8703 -931.9785 0.0000 7055.3632 4002.0806 16924.9704 299.6264 12922.8898 16954.9881 298.7284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92100 0 0 0 0 0 0 0 0 0 GPRESSURE: 92100 0 0 0 0 0 0 0 0 0 PRESSAVG: 92100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92100 0 0 0 0 0 0 0 0 0 ENERGY: 92100 1543.6340 2313.2944 2765.4815 210.3680 -26.6701 -956.0704 0.0000 7056.0179 4009.6122 16915.6676 300.1902 12906.0554 16950.5661 299.5732 PRESSURE: 92200 0 0 0 0 0 0 0 0 0 GPRESSURE: 92200 0 0 0 0 0 0 0 0 0 PRESSAVG: 92200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92200 0 0 0 0 0 0 0 0 0 ENERGY: 92200 1556.0714 2306.9074 2780.5734 204.6919 -27.6182 -931.1423 0.0000 7063.3664 3969.1192 16921.9692 297.1586 12952.8500 16953.4318 298.7323 LDB: ============= START OF LOAD BALANCING ============== 209.931 LDB: ============== END OF LOAD BALANCING =============== 209.931 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 209.931 PRESSURE: 92300 0 0 0 0 0 0 0 0 0 GPRESSURE: 92300 0 0 0 0 0 0 0 0 0 PRESSAVG: 92300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92300 0 0 0 0 0 0 0 0 0 ENERGY: 92300 1558.7547 2275.8819 2747.6730 202.5956 -28.6155 -933.7275 0.0000 7066.2850 4020.4084 16909.2557 300.9985 12888.8473 16937.6026 299.9959 LDB: ============= START OF LOAD BALANCING ============== 210.132 LDB: Largest compute 1187 load 0.007607 is 4.8% of average load 0.158136 LDB: Average compute 0.000380 is 0.2% of average load 0.158136 LDB: TIME 210.132 LOAD: AVG 0.158136 MAX 0.199125 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.848 MB LDB: TIME 210.132 LOAD: AVG 0.158136 MAX 0.199125 PROXIES: TOTAL 107 MAXPE 36 MAXPATCH 3 RefineTorusLB MEM: 133.848 MB LDB: TIME 210.133 LOAD: AVG 0.158136 MAX 0.160715 PROXIES: TOTAL 107 MAXPE 36 MAXPATCH 3 RefineTorusLB MEM: 133.848 MB LDB: ============== END OF LOAD BALANCING =============== 210.133 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 210.134 PRESSURE: 92400 0 0 0 0 0 0 0 0 0 GPRESSURE: 92400 0 0 0 0 0 0 0 0 0 PRESSAVG: 92400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92400 0 0 0 0 0 0 0 0 0 ENERGY: 92400 1542.0810 2355.5645 2777.5122 207.5044 -28.6571 -969.7703 0.0000 7052.8680 3922.3718 16859.4746 293.6588 12937.1027 16895.2112 298.3689 PRESSURE: 92500 0 0 0 0 0 0 0 0 0 GPRESSURE: 92500 0 0 0 0 0 0 0 0 0 PRESSAVG: 92500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92500 0 0 0 0 0 0 0 0 0 ENERGY: 92500 1552.2219 2360.7813 2762.0493 221.7057 -28.9705 -958.0839 0.0000 7051.8112 3937.2346 16898.7495 294.7715 12961.5150 16931.4117 299.2578 PRESSURE: 92600 0 0 0 0 0 0 0 0 0 GPRESSURE: 92600 0 0 0 0 0 0 0 0 0 PRESSAVG: 92600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92600 0 0 0 0 0 0 0 0 0 ENERGY: 92600 1555.8328 2349.5704 2747.6651 223.1037 -28.9972 -991.3006 0.0000 7055.8483 3998.0663 16909.7888 299.3258 12911.7226 16944.9977 298.5818 PRESSURE: 92700 0 0 0 0 0 0 0 0 0 GPRESSURE: 92700 0 0 0 0 0 0 0 0 0 PRESSAVG: 92700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92700 0 0 0 0 0 0 0 0 0 ENERGY: 92700 1586.4069 2276.0457 2761.7509 213.6027 -29.4816 -951.9733 0.0000 7043.1797 4007.4970 16907.0280 300.0319 12899.5310 16934.4016 299.6155 PRESSURE: 92800 0 0 0 0 0 0 0 0 0 GPRESSURE: 92800 0 0 0 0 0 0 0 0 0 PRESSAVG: 92800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92800 0 0 0 0 0 0 0 0 0 ENERGY: 92800 1536.6596 2318.1430 2759.1649 197.6161 -30.0231 -951.9862 0.0000 7043.9442 4027.6429 16901.1613 301.5401 12873.5184 16932.8098 298.7454 PRESSURE: 92900 0 0 0 0 0 0 0 0 0 GPRESSURE: 92900 0 0 0 0 0 0 0 0 0 PRESSAVG: 92900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92900 0 0 0 0 0 0 0 0 0 ENERGY: 92900 1552.7275 2281.6554 2760.7001 195.7055 -30.1155 -936.1646 0.0000 7040.8366 3984.0713 16849.4164 298.2780 12865.3451 16884.8535 297.5179 PRESSURE: 93000 0 0 0 0 0 0 0 0 0 GPRESSURE: 93000 0 0 0 0 0 0 0 0 0 PRESSAVG: 93000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93000 0 0 0 0 0 0 0 0 0 TIMING: 93000 CPU: 210.41, 0.00189653/step Wall: 210.41, 0.00189653/step, 0.00389843 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93000 1549.3933 2337.4043 2763.7256 218.0428 -29.0535 -932.3501 0.0000 7046.9965 3912.8821 16867.0411 292.9483 12954.1590 16895.9838 297.8053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93100 0 0 0 0 0 0 0 0 0 GPRESSURE: 93100 0 0 0 0 0 0 0 0 0 PRESSAVG: 93100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93100 0 0 0 0 0 0 0 0 0 ENERGY: 93100 1505.6188 2365.9721 2778.6504 216.4684 -30.0269 -950.8097 0.0000 7045.4196 4034.0535 16965.3462 302.0201 12931.2927 16999.7575 299.5891 PRESSURE: 93200 0 0 0 0 0 0 0 0 0 GPRESSURE: 93200 0 0 0 0 0 0 0 0 0 PRESSAVG: 93200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93200 0 0 0 0 0 0 0 0 0 ENERGY: 93200 1549.6142 2313.6880 2788.0694 201.6443 -28.5526 -928.7568 0.0000 7047.8657 3984.7765 16928.3486 298.3308 12943.5721 16959.4824 300.7065 PRESSURE: 93300 0 0 0 0 0 0 0 0 0 GPRESSURE: 93300 0 0 0 0 0 0 0 0 0 PRESSAVG: 93300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93300 0 0 0 0 0 0 0 0 0 ENERGY: 93300 1532.1178 2275.5254 2797.3084 197.3310 -28.6176 -957.7951 0.0000 7048.3390 3972.9330 16837.1419 297.4441 12864.2089 16871.2629 297.6629 PRESSURE: 93400 0 0 0 0 0 0 0 0 0 GPRESSURE: 93400 0 0 0 0 0 0 0 0 0 PRESSAVG: 93400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93400 0 0 0 0 0 0 0 0 0 ENERGY: 93400 1569.4596 2201.5715 2815.7329 216.3543 -28.8647 -959.5397 0.0000 7060.0234 3958.7851 16833.5223 296.3849 12874.7372 16866.2868 296.7046 PRESSURE: 93500 0 0 0 0 0 0 0 0 0 GPRESSURE: 93500 0 0 0 0 0 0 0 0 0 PRESSAVG: 93500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93500 0 0 0 0 0 0 0 0 0 ENERGY: 93500 1507.9630 2243.7366 2790.2603 197.3944 -28.4369 -962.6673 0.0000 7064.3107 3982.5022 16795.0629 298.1606 12812.5607 16831.2837 294.9686 PRESSURE: 93600 0 0 0 0 0 0 0 0 0 GPRESSURE: 93600 0 0 0 0 0 0 0 0 0 PRESSAVG: 93600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93600 0 0 0 0 0 0 0 0 0 ENERGY: 93600 1500.0309 2230.0822 2784.0501 211.6326 -28.3469 -936.5386 0.0000 7058.3090 3974.5879 16793.8073 297.5680 12819.2194 16828.4594 295.8938 PRESSURE: 93700 0 0 0 0 0 0 0 0 0 GPRESSURE: 93700 0 0 0 0 0 0 0 0 0 PRESSAVG: 93700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93700 0 0 0 0 0 0 0 0 0 ENERGY: 93700 1487.7886 2313.5986 2760.2962 205.6346 -27.7844 -962.4357 0.0000 7059.0572 3946.2879 16782.4429 295.4493 12836.1550 16813.8785 295.0421 PRESSURE: 93800 0 0 0 0 0 0 0 0 0 GPRESSURE: 93800 0 0 0 0 0 0 0 0 0 PRESSAVG: 93800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93800 0 0 0 0 0 0 0 0 0 ENERGY: 93800 1505.1556 2267.0904 2769.9590 209.4272 -28.5256 -937.9577 0.0000 7059.9719 3962.3688 16807.4895 296.6532 12845.1207 16839.3537 294.9196 PRESSURE: 93900 0 0 0 0 0 0 0 0 0 GPRESSURE: 93900 0 0 0 0 0 0 0 0 0 PRESSAVG: 93900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93900 0 0 0 0 0 0 0 0 0 ENERGY: 93900 1511.1668 2317.7195 2773.9097 205.5302 -28.4653 -965.7995 0.0000 7059.0108 3931.2756 16804.3478 294.3254 12873.0722 16835.9484 295.7520 PRESSURE: 94000 0 0 0 0 0 0 0 0 0 GPRESSURE: 94000 0 0 0 0 0 0 0 0 0 PRESSAVG: 94000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94000 0 0 0 0 0 0 0 0 0 TIMING: 94000 CPU: 212.201, 0.00179062/step Wall: 212.201, 0.00179062/step, 0.00318332 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 1476.2698 2320.7971 2788.9780 193.4921 -28.0797 -939.7715 0.0000 7059.4127 3958.5087 16829.6072 296.3642 12871.0985 16858.1023 296.1512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94100 0 0 0 0 0 0 0 0 0 GPRESSURE: 94100 0 0 0 0 0 0 0 0 0 PRESSAVG: 94100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94100 0 0 0 0 0 0 0 0 0 ENERGY: 94100 1524.0034 2284.0823 2768.5251 188.3376 -28.4138 -980.2346 0.0000 7059.9353 4004.3411 16820.5763 299.7956 12816.2352 16857.4245 295.9150 PRESSURE: 94200 0 0 0 0 0 0 0 0 0 GPRESSURE: 94200 0 0 0 0 0 0 0 0 0 PRESSAVG: 94200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94200 0 0 0 0 0 0 0 0 0 ENERGY: 94200 1553.6695 2260.4630 2790.5120 210.4774 -29.3152 -947.0811 0.0000 7062.3854 4031.5754 16932.6863 301.8346 12901.1110 16966.6990 297.9040 PRESSURE: 94300 0 0 0 0 0 0 0 0 0 GPRESSURE: 94300 0 0 0 0 0 0 0 0 0 PRESSAVG: 94300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94300 0 0 0 0 0 0 0 0 0 ENERGY: 94300 1555.1563 2281.5957 2788.6074 206.4552 -29.8841 -979.1699 0.0000 7074.9859 4045.8215 16943.5680 302.9011 12897.7465 16980.5719 299.9989 PRESSURE: 94400 0 0 0 0 0 0 0 0 0 GPRESSURE: 94400 0 0 0 0 0 0 0 0 0 PRESSAVG: 94400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94400 0 0 0 0 0 0 0 0 0 ENERGY: 94400 1565.2501 2317.6708 2789.7508 217.1955 -29.3467 -961.5428 0.0000 7071.4205 3982.0355 16952.4336 298.1256 12970.3981 16984.4228 301.3167 PRESSURE: 94500 0 0 0 0 0 0 0 0 0 GPRESSURE: 94500 0 0 0 0 0 0 0 0 0 PRESSAVG: 94500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94500 0 0 0 0 0 0 0 0 0 ENERGY: 94500 1514.2169 2326.9533 2780.0818 202.2014 -29.0917 -967.4115 0.0000 7061.9307 4092.3381 16981.2190 306.3837 12888.8809 17009.5823 301.9692 PRESSURE: 94600 0 0 0 0 0 0 0 0 0 GPRESSURE: 94600 0 0 0 0 0 0 0 0 0 PRESSAVG: 94600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94600 0 0 0 0 0 0 0 0 0 ENERGY: 94600 1556.7343 2286.0331 2811.3648 221.2672 -29.2542 -954.4659 0.0000 7061.8942 4071.2965 17024.8700 304.8084 12953.5736 17063.6983 303.1315 PRESSURE: 94700 0 0 0 0 0 0 0 0 0 GPRESSURE: 94700 0 0 0 0 0 0 0 0 0 PRESSAVG: 94700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94700 0 0 0 0 0 0 0 0 0 ENERGY: 94700 1553.1785 2337.5914 2821.3269 211.1103 -28.8754 -977.2715 0.0000 7056.5867 4077.4655 17051.1124 305.2702 12973.6469 17087.8924 303.4178 PRESSURE: 94800 0 0 0 0 0 0 0 0 0 GPRESSURE: 94800 0 0 0 0 0 0 0 0 0 PRESSAVG: 94800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94800 0 0 0 0 0 0 0 0 0 ENERGY: 94800 1539.1385 2275.8708 2814.1334 210.3708 -28.8972 -935.5939 0.0000 7056.9024 4005.4511 16937.3758 299.8787 12931.9247 16967.3901 303.2273 PRESSURE: 94900 0 0 0 0 0 0 0 0 0 GPRESSURE: 94900 0 0 0 0 0 0 0 0 0 PRESSAVG: 94900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94900 0 0 0 0 0 0 0 0 0 ENERGY: 94900 1551.9993 2358.8522 2770.3208 216.5656 -28.9915 -986.7963 0.0000 7066.4242 4014.4835 16962.8579 300.5549 12948.3743 16994.8741 300.3645 PRESSURE: 95000 0 0 0 0 0 0 0 0 0 GPRESSURE: 95000 0 0 0 0 0 0 0 0 0 PRESSAVG: 95000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95000 0 0 0 0 0 0 0 0 0 TIMING: 95000 CPU: 214.169, 0.00196834/step Wall: 214.169, 0.00196834/step, 0.00295251 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95000 1519.7234 2302.5700 2780.4473 205.2791 -29.3395 -930.9360 0.0000 7053.4513 3984.0303 16885.2259 298.2750 12901.1956 16922.2394 300.3304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95100 0 0 0 0 0 0 0 0 0 GPRESSURE: 95100 0 0 0 0 0 0 0 0 0 PRESSAVG: 95100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95100 0 0 0 0 0 0 0 0 0 ENERGY: 95100 1590.5162 2323.7863 2746.7458 206.8294 -28.5424 -930.5860 0.0000 7053.8941 3959.1675 16921.8109 296.4136 12962.6434 16954.0802 297.1505 PRESSURE: 95200 0 0 0 0 0 0 0 0 0 GPRESSURE: 95200 0 0 0 0 0 0 0 0 0 PRESSAVG: 95200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95200 0 0 0 0 0 0 0 0 0 ENERGY: 95200 1568.9045 2324.7434 2797.0089 206.9332 -27.8872 -957.5634 0.0000 7055.1141 3970.2002 16937.4537 297.2395 12967.2535 16967.8465 299.5192 PRESSURE: 95300 0 0 0 0 0 0 0 0 0 GPRESSURE: 95300 0 0 0 0 0 0 0 0 0 PRESSAVG: 95300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95300 0 0 0 0 0 0 0 0 0 ENERGY: 95300 1531.1763 2315.7358 2800.3669 205.2309 -27.3520 -948.4951 0.0000 7058.3159 4062.9323 16997.9110 304.1822 12934.9787 17032.8538 301.1214 PRESSURE: 95400 0 0 0 0 0 0 0 0 0 GPRESSURE: 95400 0 0 0 0 0 0 0 0 0 PRESSAVG: 95400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95400 0 0 0 0 0 0 0 0 0 ENERGY: 95400 1537.5656 2300.2754 2799.4899 207.5602 -27.2547 -936.8040 0.0000 7048.0472 4006.2492 16935.1289 299.9385 12928.8797 16967.3909 298.8788 PRESSURE: 95500 0 0 0 0 0 0 0 0 0 GPRESSURE: 95500 0 0 0 0 0 0 0 0 0 PRESSAVG: 95500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95500 0 0 0 0 0 0 0 0 0 ENERGY: 95500 1514.5519 2326.3096 2805.3498 218.0205 -28.0697 -950.8777 0.0000 7048.3403 4035.1056 16968.7303 302.0989 12933.6247 17001.5491 299.9747 PRESSURE: 95600 0 0 0 0 0 0 0 0 0 GPRESSURE: 95600 0 0 0 0 0 0 0 0 0 PRESSAVG: 95600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95600 0 0 0 0 0 0 0 0 0 ENERGY: 95600 1563.2108 2294.8843 2785.1695 218.6067 -28.9655 -952.1874 0.0000 7053.6014 4042.5971 16976.9170 302.6597 12934.3198 17012.7193 300.7656 PRESSURE: 95700 0 0 0 0 0 0 0 0 0 GPRESSURE: 95700 0 0 0 0 0 0 0 0 0 PRESSAVG: 95700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95700 0 0 0 0 0 0 0 0 0 ENERGY: 95700 1529.0800 2384.5266 2796.2535 203.7770 -29.8780 -937.6488 0.0000 7056.0532 4092.2752 17094.4387 306.3790 13002.1635 17125.6263 304.3893 PRESSURE: 95800 0 0 0 0 0 0 0 0 0 GPRESSURE: 95800 0 0 0 0 0 0 0 0 0 PRESSAVG: 95800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95800 0 0 0 0 0 0 0 0 0 ENERGY: 95800 1572.1437 2366.3122 2818.4038 225.5693 -29.9838 -969.9985 0.0000 7055.3230 3999.8994 17037.6691 299.4631 13037.7697 17069.2216 306.0020 PRESSURE: 95900 0 0 0 0 0 0 0 0 0 GPRESSURE: 95900 0 0 0 0 0 0 0 0 0 PRESSAVG: 95900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95900 0 0 0 0 0 0 0 0 0 ENERGY: 95900 1570.0482 2310.4871 2805.8808 211.1378 -29.2988 -925.6775 0.0000 7051.5008 3990.7011 16984.7794 298.7744 12994.0783 17015.2803 302.5629 PRESSURE: 96000 0 0 0 0 0 0 0 0 0 GPRESSURE: 96000 0 0 0 0 0 0 0 0 0 PRESSAVG: 96000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96000 0 0 0 0 0 0 0 0 0 TIMING: 96000 CPU: 216.085, 0.00191573/step Wall: 216.085, 0.00191573/step, 0.00234145 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 1559.6982 2343.2226 2808.4251 196.2850 -27.9269 -995.8610 0.0000 7057.2953 4074.0048 17015.1432 305.0112 12941.1384 17046.8638 300.4452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96100 0 0 0 0 0 0 0 0 0 GPRESSURE: 96100 0 0 0 0 0 0 0 0 0 PRESSAVG: 96100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96100 0 0 0 0 0 0 0 0 0 ENERGY: 96100 1574.1150 2374.2579 2788.8504 220.4372 -28.1225 -973.9226 0.0000 7060.3839 4024.8853 17040.8847 301.3337 13015.9993 17074.8850 303.7010 PRESSURE: 96200 0 0 0 0 0 0 0 0 0 GPRESSURE: 96200 0 0 0 0 0 0 0 0 0 PRESSAVG: 96200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96200 0 0 0 0 0 0 0 0 0 ENERGY: 96200 1572.1997 2284.5229 2799.9056 214.0628 -28.5013 -916.1320 0.0000 7057.4119 4038.7638 17022.2334 302.3727 12983.4696 17057.6425 301.8518 LDB: ============= START OF LOAD BALANCING ============== 217.473 LDB: ============== END OF LOAD BALANCING =============== 217.473 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 217.473 PRESSURE: 96300 0 0 0 0 0 0 0 0 0 GPRESSURE: 96300 0 0 0 0 0 0 0 0 0 PRESSAVG: 96300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96300 0 0 0 0 0 0 0 0 0 ENERGY: 96300 1604.3302 2302.6002 2784.1888 210.5874 -29.2513 -951.5234 0.0000 7057.4193 4082.8106 17061.1619 305.6704 12978.3512 17093.2931 304.0194 LDB: ============= START OF LOAD BALANCING ============== 217.65 LDB: Largest compute 1187 load 0.007332 is 4.6% of average load 0.158502 LDB: Average compute 0.000373 is 0.2% of average load 0.158502 LDB: TIME 217.65 LOAD: AVG 0.158502 MAX 0.160873 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.848 MB LDB: TIME 217.651 LOAD: AVG 0.158502 MAX 0.160873 PROXIES: TOTAL 107 MAXPE 36 MAXPATCH 3 RefineTorusLB MEM: 133.848 MB LDB: TIME 217.651 LOAD: AVG 0.158502 MAX 0.160873 PROXIES: TOTAL 107 MAXPE 36 MAXPATCH 3 RefineTorusLB MEM: 133.848 MB LDB: ============== END OF LOAD BALANCING =============== 217.651 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 217.651 PRESSURE: 96400 0 0 0 0 0 0 0 0 0 GPRESSURE: 96400 0 0 0 0 0 0 0 0 0 PRESSAVG: 96400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96400 0 0 0 0 0 0 0 0 0 ENERGY: 96400 1586.5382 2310.7456 2809.9316 217.3249 -29.2740 -944.0955 0.0000 7061.8916 4006.1512 17019.2135 299.9311 13013.0624 17047.8711 302.8075 PRESSURE: 96500 0 0 0 0 0 0 0 0 0 GPRESSURE: 96500 0 0 0 0 0 0 0 0 0 PRESSAVG: 96500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96500 0 0 0 0 0 0 0 0 0 ENERGY: 96500 1612.3099 2335.0020 2768.0324 208.3671 -29.0309 -1010.1110 0.0000 7054.1376 4016.6751 16955.3822 300.7190 12938.7071 16988.5677 300.9387 PRESSURE: 96600 0 0 0 0 0 0 0 0 0 GPRESSURE: 96600 0 0 0 0 0 0 0 0 0 PRESSAVG: 96600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96600 0 0 0 0 0 0 0 0 0 ENERGY: 96600 1516.8410 2310.0338 2818.5174 205.0204 -28.0476 -942.1808 0.0000 7046.9426 3951.6738 16878.8006 295.8525 12927.1268 16918.0849 300.0031 PRESSURE: 96700 0 0 0 0 0 0 0 0 0 GPRESSURE: 96700 0 0 0 0 0 0 0 0 0 PRESSAVG: 96700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96700 0 0 0 0 0 0 0 0 0 ENERGY: 96700 1554.5359 2326.4868 2738.7845 205.4135 -28.8785 -949.5394 0.0000 7039.4922 3997.5399 16883.8350 299.2864 12886.2950 16919.0052 299.6020 PRESSURE: 96800 0 0 0 0 0 0 0 0 0 GPRESSURE: 96800 0 0 0 0 0 0 0 0 0 PRESSAVG: 96800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96800 0 0 0 0 0 0 0 0 0 ENERGY: 96800 1499.5317 2303.1881 2776.8943 205.9538 -29.1943 -993.0396 0.0000 7044.0226 4080.9033 16888.2600 305.5276 12807.3566 16927.5988 298.0591 PRESSURE: 96900 0 0 0 0 0 0 0 0 0 GPRESSURE: 96900 0 0 0 0 0 0 0 0 0 PRESSAVG: 96900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96900 0 0 0 0 0 0 0 0 0 ENERGY: 96900 1502.5516 2297.8875 2775.1519 203.8562 -28.7510 -939.2160 0.0000 7038.2237 4064.7709 16914.4749 304.3198 12849.7040 16947.3903 300.6753 PRESSURE: 97000 0 0 0 0 0 0 0 0 0 GPRESSURE: 97000 0 0 0 0 0 0 0 0 0 PRESSAVG: 97000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97000 0 0 0 0 0 0 0 0 0 TIMING: 97000 CPU: 217.887, 0.00180178/step Wall: 217.887, 0.00180178/step, 0.00170168 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97000 1566.4679 2299.6205 2752.5428 202.1504 -29.4449 -966.1871 0.0000 7040.4053 4004.0319 16869.5868 299.7725 12865.5549 16902.4340 298.0058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97100 0 0 0 0 0 0 0 0 0 GPRESSURE: 97100 0 0 0 0 0 0 0 0 0 PRESSAVG: 97100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97100 0 0 0 0 0 0 0 0 0 ENERGY: 97100 1581.0966 2270.1727 2759.2383 201.8448 -29.4658 -954.0983 0.0000 7039.5957 3986.0825 16854.4666 298.4286 12868.3840 16891.0860 297.7720 PRESSURE: 97200 0 0 0 0 0 0 0 0 0 GPRESSURE: 97200 0 0 0 0 0 0 0 0 0 PRESSAVG: 97200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97200 0 0 0 0 0 0 0 0 0 ENERGY: 97200 1562.2852 2313.3204 2738.4678 208.6705 -29.2644 -957.1259 0.0000 7038.4613 3969.1846 16843.9995 297.1635 12874.8150 16877.3322 299.3449 PRESSURE: 97300 0 0 0 0 0 0 0 0 0 GPRESSURE: 97300 0 0 0 0 0 0 0 0 0 PRESSAVG: 97300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97300 0 0 0 0 0 0 0 0 0 ENERGY: 97300 1519.5504 2269.7710 2778.8357 209.1953 -29.2469 -905.2367 0.0000 7032.4438 3998.1677 16873.4804 299.3334 12875.3127 16904.8154 297.4150 PRESSURE: 97400 0 0 0 0 0 0 0 0 0 GPRESSURE: 97400 0 0 0 0 0 0 0 0 0 PRESSAVG: 97400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97400 0 0 0 0 0 0 0 0 0 ENERGY: 97400 1513.7691 2271.4092 2795.1375 206.6892 -30.5279 -952.7607 0.0000 7031.4445 3995.8535 16831.0143 299.1602 12835.1608 16862.0644 297.7915 PRESSURE: 97500 0 0 0 0 0 0 0 0 0 GPRESSURE: 97500 0 0 0 0 0 0 0 0 0 PRESSAVG: 97500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97500 0 0 0 0 0 0 0 0 0 ENERGY: 97500 1558.2554 2275.9792 2803.8190 197.3627 -28.9603 -955.4571 0.0000 7028.3552 4006.0322 16885.3864 299.9222 12879.3542 16915.2133 298.2905 PRESSURE: 97600 0 0 0 0 0 0 0 0 0 GPRESSURE: 97600 0 0 0 0 0 0 0 0 0 PRESSAVG: 97600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97600 0 0 0 0 0 0 0 0 0 ENERGY: 97600 1555.1216 2253.9612 2823.3365 218.7313 -29.0412 -938.1271 0.0000 7033.0590 4032.0813 16949.1227 301.8724 12917.0414 16981.3725 300.5709 PRESSURE: 97700 0 0 0 0 0 0 0 0 0 GPRESSURE: 97700 0 0 0 0 0 0 0 0 0 PRESSAVG: 97700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97700 0 0 0 0 0 0 0 0 0 ENERGY: 97700 1562.0742 2306.9393 2773.0399 192.4523 -27.4185 -938.2802 0.0000 7023.2905 3975.1741 16867.2717 297.6119 12892.0975 16898.7203 299.5451 PRESSURE: 97800 0 0 0 0 0 0 0 0 0 GPRESSURE: 97800 0 0 0 0 0 0 0 0 0 PRESSAVG: 97800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97800 0 0 0 0 0 0 0 0 0 ENERGY: 97800 1530.2124 2293.0206 2784.4732 213.3325 -27.5117 -919.6215 0.0000 7021.7885 4044.4605 16940.1546 302.7992 12895.6941 16972.7454 299.6491 PRESSURE: 97900 0 0 0 0 0 0 0 0 0 GPRESSURE: 97900 0 0 0 0 0 0 0 0 0 PRESSAVG: 97900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97900 0 0 0 0 0 0 0 0 0 ENERGY: 97900 1579.3343 2278.8419 2807.3178 221.8120 -28.9422 -956.9684 0.0000 7025.2430 4029.1288 16955.7672 301.6514 12926.6384 16983.8125 302.2781 PRESSURE: 98000 0 0 0 0 0 0 0 0 0 GPRESSURE: 98000 0 0 0 0 0 0 0 0 0 PRESSAVG: 98000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98000 0 0 0 0 0 0 0 0 0 TIMING: 98000 CPU: 219.811, 0.00192471/step Wall: 219.811, 0.00192471/step, 0.00128314 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 1536.6162 2325.2183 2828.2444 207.2188 -29.9614 -961.6704 0.0000 7024.3156 3934.0545 16864.0360 294.5334 12929.9815 16895.7155 299.5280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98100 0 0 0 0 0 0 0 0 0 GPRESSURE: 98100 0 0 0 0 0 0 0 0 0 PRESSAVG: 98100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98100 0 0 0 0 0 0 0 0 0 ENERGY: 98100 1531.3058 2290.1843 2799.9127 202.6417 -30.2342 -922.9418 0.0000 7022.0178 3993.0906 16885.9769 298.9533 12892.8863 16919.4512 298.2751 PRESSURE: 98200 0 0 0 0 0 0 0 0 0 GPRESSURE: 98200 0 0 0 0 0 0 0 0 0 PRESSAVG: 98200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98200 0 0 0 0 0 0 0 0 0 ENERGY: 98200 1514.9592 2305.2452 2800.3977 207.2678 -29.1407 -921.1663 0.0000 7023.2549 4006.4278 16907.2457 299.9518 12900.8178 16939.6698 297.5003 PRESSURE: 98300 0 0 0 0 0 0 0 0 0 GPRESSURE: 98300 0 0 0 0 0 0 0 0 0 PRESSAVG: 98300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98300 0 0 0 0 0 0 0 0 0 ENERGY: 98300 1490.2490 2342.7652 2801.8359 213.4422 -31.1194 -946.5720 0.0000 7034.7029 4002.4938 16907.7977 299.6573 12905.3039 16940.8251 299.9912 PRESSURE: 98400 0 0 0 0 0 0 0 0 0 GPRESSURE: 98400 0 0 0 0 0 0 0 0 0 PRESSAVG: 98400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98400 0 0 0 0 0 0 0 0 0 ENERGY: 98400 1553.1720 2318.0147 2787.2480 216.4527 -29.8961 -942.1157 0.0000 7022.7163 3968.9690 16894.5609 297.1474 12925.5918 16924.7547 301.0178 PRESSURE: 98500 0 0 0 0 0 0 0 0 0 GPRESSURE: 98500 0 0 0 0 0 0 0 0 0 PRESSAVG: 98500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98500 0 0 0 0 0 0 0 0 0 ENERGY: 98500 1542.5523 2334.7163 2810.9717 224.8206 -29.7522 -938.0137 0.0000 7023.5005 3998.4106 16967.2061 299.3516 12968.7955 16997.9822 301.6864 PRESSURE: 98600 0 0 0 0 0 0 0 0 0 GPRESSURE: 98600 0 0 0 0 0 0 0 0 0 PRESSAVG: 98600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98600 0 0 0 0 0 0 0 0 0 ENERGY: 98600 1541.9743 2276.2252 2821.2106 217.5474 -28.5306 -886.5892 0.0000 7026.9796 3959.2252 16928.0424 296.4179 12968.8172 16957.0702 302.0396 PRESSURE: 98700 0 0 0 0 0 0 0 0 0 GPRESSURE: 98700 0 0 0 0 0 0 0 0 0 PRESSAVG: 98700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98700 0 0 0 0 0 0 0 0 0 ENERGY: 98700 1563.4397 2274.6357 2802.3969 190.4490 -28.3843 -948.4351 0.0000 7033.9020 3973.2993 16861.3031 297.4716 12888.0038 16896.4404 299.3235 PRESSURE: 98800 0 0 0 0 0 0 0 0 0 GPRESSURE: 98800 0 0 0 0 0 0 0 0 0 PRESSAVG: 98800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98800 0 0 0 0 0 0 0 0 0 ENERGY: 98800 1545.3268 2273.3646 2791.6645 195.3206 -28.1526 -927.4910 0.0000 7026.9536 3958.6846 16835.6712 296.3774 12876.9865 16865.1721 297.0928 PRESSURE: 98900 0 0 0 0 0 0 0 0 0 GPRESSURE: 98900 0 0 0 0 0 0 0 0 0 PRESSAVG: 98900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98900 0 0 0 0 0 0 0 0 0 ENERGY: 98900 1532.5095 2293.4994 2807.3572 219.5601 -28.7656 -959.2931 0.0000 7025.0651 4003.6772 16893.6098 299.7459 12889.9326 16927.3665 297.6998 PRESSURE: 99000 0 0 0 0 0 0 0 0 0 GPRESSURE: 99000 0 0 0 0 0 0 0 0 0 PRESSAVG: 99000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99000 0 0 0 0 0 0 0 0 0 TIMING: 99000 CPU: 221.805, 0.00199322/step Wall: 221.805, 0.00199322/step, 0.000775142 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99000 1511.2633 2263.3135 2831.3685 207.3518 -29.5961 -926.2473 0.0000 7027.8944 4012.2014 16897.5494 300.3841 12885.3480 16934.4828 298.1848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99100 0 0 0 0 0 0 0 0 0 GPRESSURE: 99100 0 0 0 0 0 0 0 0 0 PRESSAVG: 99100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99100 0 0 0 0 0 0 0 0 0 ENERGY: 99100 1540.4290 2314.1070 2804.0483 205.2147 -29.4426 -935.7868 0.0000 7032.3500 4064.6794 16995.5990 304.3130 12930.9197 17024.8902 301.8804 PRESSURE: 99200 0 0 0 0 0 0 0 0 0 GPRESSURE: 99200 0 0 0 0 0 0 0 0 0 PRESSAVG: 99200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99200 0 0 0 0 0 0 0 0 0 ENERGY: 99200 1576.6661 2310.5191 2806.1133 208.4272 -29.7560 -925.2742 0.0000 7027.5378 4046.2280 17020.4613 302.9316 12974.2333 17048.7937 302.5333 PRESSURE: 99300 0 0 0 0 0 0 0 0 0 GPRESSURE: 99300 0 0 0 0 0 0 0 0 0 PRESSAVG: 99300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99300 0 0 0 0 0 0 0 0 0 ENERGY: 99300 1596.0750 2360.1939 2822.0995 207.9552 -29.0007 -959.4222 0.0000 7037.8027 3972.2864 17007.9899 297.3957 13035.7035 17040.1377 302.3038 PRESSURE: 99400 0 0 0 0 0 0 0 0 0 GPRESSURE: 99400 0 0 0 0 0 0 0 0 0 PRESSAVG: 99400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99400 0 0 0 0 0 0 0 0 0 ENERGY: 99400 1562.3628 2313.8024 2781.1887 194.3329 -28.7310 -954.4642 0.0000 7035.9557 3983.7858 16888.2332 298.2567 12904.4474 16927.4036 299.5356 PRESSURE: 99500 0 0 0 0 0 0 0 0 0 GPRESSURE: 99500 0 0 0 0 0 0 0 0 0 PRESSAVG: 99500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99500 0 0 0 0 0 0 0 0 0 ENERGY: 99500 1566.7484 2314.4233 2784.8361 202.8994 -28.0133 -913.4550 0.0000 7032.0526 3980.6408 16940.1323 298.0212 12959.4915 16968.7759 299.8271 PRESSURE: 99600 0 0 0 0 0 0 0 0 0 GPRESSURE: 99600 0 0 0 0 0 0 0 0 0 PRESSAVG: 99600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99600 0 0 0 0 0 0 0 0 0 ENERGY: 99600 1598.1047 2305.5684 2814.4908 213.0593 -28.6761 -944.1198 0.0000 7037.3545 3958.2652 16954.0470 296.3460 12995.7818 16984.6500 299.3489 PRESSURE: 99700 0 0 0 0 0 0 0 0 0 GPRESSURE: 99700 0 0 0 0 0 0 0 0 0 PRESSAVG: 99700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99700 0 0 0 0 0 0 0 0 0 ENERGY: 99700 1494.5917 2322.8502 2789.9605 199.5044 -28.7650 -905.0607 0.0000 7039.1655 4027.5831 16939.8297 301.5357 12912.2465 16971.8392 300.4886 PRESSURE: 99800 0 0 0 0 0 0 0 0 0 GPRESSURE: 99800 0 0 0 0 0 0 0 0 0 PRESSAVG: 99800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99800 0 0 0 0 0 0 0 0 0 ENERGY: 99800 1574.0606 2285.5998 2802.2431 202.2752 -29.9433 -957.8413 0.0000 7042.8240 4006.9016 16926.1196 299.9873 12919.2180 16960.7039 301.2352 PRESSURE: 99900 0 0 0 0 0 0 0 0 0 GPRESSURE: 99900 0 0 0 0 0 0 0 0 0 PRESSAVG: 99900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99900 0 0 0 0 0 0 0 0 0 ENERGY: 99900 1566.5117 2287.0324 2796.1090 207.8244 -30.0859 -936.4226 0.0000 7038.0364 4000.0208 16929.0263 299.4721 12929.0054 16957.1415 299.4225 PRESSURE: 100000 0 0 0 0 0 0 0 0 0 GPRESSURE: 100000 0 0 0 0 0 0 0 0 0 PRESSAVG: 100000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100000 0 0 0 0 0 0 0 0 0 TIMING: 100000 CPU: 223.746, 0.00194118/step Wall: 223.746, 0.00194118/step, 0.000215686 hours remaining, 133.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 1486.4777 2260.4566 2799.0990 204.5185 -28.3899 -898.2951 0.0000 7034.5116 3985.2552 16843.6336 298.3667 12858.3783 16875.9421 299.1300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE MDFF-step1.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100100 0 0 0 0 0 0 0 0 0 PRESSAVG: 100100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100100 0 0 0 0 0 0 0 0 0 ENERGY: 100100 1506.5561 2315.5136 2786.8563 189.5040 -28.6577 -970.3256 0.0000 7034.9319 4055.9846 16890.3633 303.6620 12834.3787 16926.4590 299.3495 PRESSURE: 100200 0 0 0 0 0 0 0 0 0 GPRESSURE: 100200 0 0 0 0 0 0 0 0 0 PRESSAVG: 100200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100200 0 0 0 0 0 0 0 0 0 ENERGY: 100200 1512.8738 2330.6291 2781.4478 203.1046 -28.6554 -932.0605 0.0000 7033.3023 3950.5187 16851.1603 295.7660 12900.6416 16886.5436 298.3873 LDB: ============= START OF LOAD BALANCING ============== 225.198 LDB: ============== END OF LOAD BALANCING =============== 225.198 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 225.198 PRESSURE: 100300 0 0 0 0 0 0 0 0 0 GPRESSURE: 100300 0 0 0 0 0 0 0 0 0 PRESSAVG: 100300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100300 0 0 0 0 0 0 0 0 0 ENERGY: 100300 1599.9549 2253.7425 2783.5723 215.3887 -29.0440 -979.1656 0.0000 7035.5258 3985.2251 16865.1998 298.3644 12879.9747 16902.0329 298.7633 LDB: ============= START OF LOAD BALANCING ============== 225.378 LDB: Largest compute 1187 load 0.007771 is 4.9% of average load 0.158823 LDB: Average compute 0.000376 is 0.2% of average load 0.158823 LDB: TIME 225.378 LOAD: AVG 0.158823 MAX 0.160748 PROXIES: TOTAL 82 MAXPE 33 MAXPATCH 2 None MEM: 133.848 MB LDB: TIME 225.378 LOAD: AVG 0.158823 MAX 0.160748 PROXIES: TOTAL 107 MAXPE 36 MAXPATCH 3 RefineTorusLB MEM: 133.848 MB LDB: TIME 225.378 LOAD: AVG 0.158823 MAX 0.160748 PROXIES: TOTAL 107 MAXPE 36 MAXPATCH 3 RefineTorusLB MEM: 133.848 MB LDB: ============== END OF LOAD BALANCING =============== 225.379 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 225.379 PRESSURE: 100400 0 0 0 0 0 0 0 0 0 GPRESSURE: 100400 0 0 0 0 0 0 0 0 0 PRESSAVG: 100400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100400 0 0 0 0 0 0 0 0 0 ENERGY: 100400 1570.4508 2336.8279 2797.0900 203.6314 -27.8404 -961.6074 0.0000 7031.4796 3952.4477 16902.4798 295.9105 12950.0321 16927.5596 300.6665 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100400 WRITING COORDINATES TO OUTPUT FILE AT STEP 100400 CLOSING COORDINATE DCD FILE MDFF-step1.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 100400 ==================================================== WallClock: 225.378876 CPUTime: 225.378876 Memory: 133.925781 MB [Partition 0][Node 0] End of program