Charm warning> Randomization of stack pointer is turned on in Kernel, run 'echo 0 > /proc/sys/kernel/randomize_va_space' as root to disable it. Thread migration may not work! Charm++> cpu topology info is being gathered. Charm++> Running on 1 unique compute nodes (16-way SMP). Info: NAMD CVS for Linux-x86_64-CUDA Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60103 for net-linux-x86_64-iccstatic Info: Built Sat Jan 16 02:17:01 CST 2010 by jim on lisboa.ks.uiuc.edu Info: 1 NAMD CVS Linux-x86_64-CUDA 9 gpucluster.nhpcc.iut bahareh Info: Running on 9 processors. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00503993 s Pe 6 sharing CUDA device 0 first 0 next 0 Pe 6 physical rank 6 binding to CUDA device 0 on gpucluster.nhpcc.iut: 'Tesla C1060' Mem: 4095MB Rev: 1.3 Pe 7 sharing CUDA device 2 first 1 next 1 Pe 7 physical rank 7 binding to CUDA device 2 on gpucluster.nhpcc.iut: 'Tesla C1060' Mem: 4095MB Rev: 1.3 Pe 0 sharing CUDA device 0 first 0 next 3 Pe 0 physical rank 0 binding to CUDA device 0 on gpucluster.nhpcc.iut: 'Tesla C1060' Mem: 4095MB Rev: 1.3 Pe 8 sharing CUDA device 3 first 2 next 2 Pe 2 sharing CUDA device 3 first 2 next 5 Pe 8 physical rank 8 binding to CUDA device 3 on gpucluster.nhpcc.iut: 'Tesla C1060' Mem: 4095MB Rev: 1.3 Pe 2 physical rank 2 binding to CUDA device 3 on gpucluster.nhpcc.iut: 'Tesla C1060' Mem: 4095MB Rev: 1.3 Pe 3 sharing CUDA device 0 first 0 next 6 Pe 3 physical rank 3 binding to CUDA device 0 on gpucluster.nhpcc.iut: 'Tesla C1060' Mem: 4095MB Rev: 1.3 Pe 1 sharing CUDA device 2 first 1 next 4 Pe 1 physical rank 1 binding to CUDA device 2 on gpucluster.nhpcc.iut: 'Tesla C1060' Mem: 4095MB Rev: 1.3 Pe 4 sharing CUDA device 2 first 1 next 7 Pe 4 physical rank 4 binding to CUDA device 2 on gpucluster.nhpcc.iut: 'Tesla C1060' Mem: 4095MB Rev: 1.3 Pe 5 sharing CUDA device 3 first 2 next 8 Pe 5 physical rank 5 binding to CUDA device 3 on gpucluster.nhpcc.iut: 'Tesla C1060' Mem: 4095MB Rev: 1.3 Info: 1.64326 MB of memory in use based on CmiMemoryUsage Info: Configuration file is sample.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: LOAD BALANCE STRATEGY New Load Balancers -- ASB Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 1 Info: MAX PAIR PARTITIONS 1 Info: SELF PARTITION ATOMS 154 Info: SELF2 PARTITION ATOMS 154 Info: PAIR PARTITION ATOMS 318 Info: PAIR2 PARTITION ATOMS 637 Info: MIN ATOMS PER PATCH 100 Info: INITIAL TEMPERATURE 298 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME out.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: XST FILENAME out.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME out Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME out.restart Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 298 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 : ALL 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 1268461239 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB 1a34_full_autopsf_modified.pdb Info: STRUCTURE FILE 1a34_full_autopsf_modified.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all27_na.prm Info: PARAMETERS par_all22_prot.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Warning: DUPLICATE ANGLE ENTRY FOR CPH1-NR1-CPH2 PREVIOUS VALUES k=130 theta0=107 k_ub=0 r_ub=0 USING VALUES k=130 theta0=107.5 k_ub=0 r_ub=0 Warning: DUPLICATE vdW ENTRY FOR DUM PREVIOUS VALUES sigma=1.7818 epsilon=0 sigma14=1.7818 epsilon14=0 USING VALUES sigma=0 epsilon=0 sigma14=0 epsilon14=0 Info: SUMMARY OF PARAMETERS: Info: 267 BONDS Info: 678 ANGLES Info: 1147 DIHEDRAL Info: 78 IMPROPER Info: 6 CROSSTERM Info: 179 VDW Info: 0 VDW_PAIRS Info: TIME FOR READING PSF FILE: 10.9417 Info: TIME FOR READING PDB FILE: 2.08643 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 782508 ATOMS Info: 584512 BONDS Info: 525236 ANGLES Info: 476700 DIHEDRALS Info: 25200 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 688428 RIGID BONDS Info: 1659096 DEGREES OF FREEDOM Info: 296456 HYDROGEN GROUPS Info: TOTAL MASS = 5.00401e+06 amu Info: TOTAL CHARGE = -780 e Info: ***************************** Info: Info: Entering startup at 13.868 s, 193.731 MB of memory in use Info: Startup phase 0 took 0.000296831 s, 193.733 MB of memory in use Info: Startup phase 1 took 2.84092 s, 338.294 MB of memory in use Info: Startup phase 2 took 0.0061841 s, 344.272 MB of memory in use Info: PATCH GRID IS 13 BY 13 BY 13 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.00294298 0.00159914 -0.000335583 Info: LARGEST PATCH (722) HAS 630 ATOMS Info: CREATING 39670 COMPUTE OBJECTS Info: Startup phase 3 took 1.23221 s, 451.181 MB of memory in use Info: Startup phase 4 took 0.000283957 s, 451.183 MB of memory in use Info: Startup phase 5 took 0.381755 s, 360.619 MB of memory in use LDB: Measuring processor speeds ...Namd Central LB beign created... Done. Info: Startup phase 6 took 1.2076 s, 360.793 MB of memory in use Info: CREATING 39670 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 1.69407e-21 AT 11.9974 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.13046e-16 AT 11.9974 Info: Updated CUDA force table with 4096 elements. Info: Found 345 unique exclusion lists needing 1172 bytes Info: Startup phase 7 took 0.523775 s, 378.724 MB of memory in use Info: Startup phase 8 took 0.000855207 s, 409.129 MB of memory in use Info: Finished startup at 20.0619 s, 409.129 MB of memory in use TCL: Minimizing for 10000 steps Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 3293295.2618 188015.6700 85620.1098 637.7939 -2031685.7325 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 27120 ATOMS WITH BAD CONTACTS DOWNHILL Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 3369300.2510 206393.0997 86156.5407 847.3268 -2188931.9577 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 24780 ATOMS WITH BAD CONTACTS DOWNHILL Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 3586161.9739 254247.7822 88586.7582 1416.4455 -2252290.1250 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 21600 ATOMS WITH BAD CONTACTS DOWNHILL Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 3898362.7190 324208.2587 93053.4520 2357.9244 -2288751.7003 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 17700 ATOMS WITH BAD CONTACTS DOWNHILL Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 4270102.4723 409975.8399 99487.8540 4141.4733 -2311106.9518 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 12624 ATOMS WITH BAD CONTACTS DOWNHILL Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 4592109.9091 485485.8658 106956.8355 5836.9821 -2321321.6177 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 7080 ATOMS WITH BAD CONTACTS DOWNHILL Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 4768693.6578 529093.3796 112530.7106 7240.3213 -2325956.2162 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 2220 ATOMS WITH BAD CONTACTS DOWNHILL Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 4818102.0483 544218.9187 114001.6339 7751.1710 -2329497.4142 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 480 ATOMS WITH BAD CONTACTS DOWNHILL Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 4833138.4071 547257.8129 114364.0105 7751.1710 -2328969.2107 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 MINIMIZER SLOWLY MOVING 60 ATOMS WITH BAD CONTACTS DOWNHILL Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 4836596.4608 548636.9768 114367.9186 7751.1710 -2329358.4449 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.90827e+14 TO 4.90827e+11 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 5615227.6556 686809.3898 130886.2218 12280.9799 -2332659.1957 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 5006574.1903 578306.6233 118000.1888 8698.2986 -2331213.9565 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 4877526.6629 555689.9247 115240.8210 7977.4501 -2329911.9999 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 4919500.9699 562988.7511 116137.0117 8210.6665 -2330403.5373 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 5006574.1903 578306.6233 118000.1888 8698.2986 -2331213.9565 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 5193150.5138 611130.0508 122011.2808 9761.7206 -2332228.9663 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 5615227.6556 686809.3898 130886.2218 12280.9799 -2332659.1957 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 6645032.4783 883687.1334 147531.5528 19502.4668 -2331379.7748 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 9345008.0093 1423683.2863 177201.0435 48242.3488 -2311078.4078 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LINE MINIMIZER BRACKET: DX 1e-06 2e-06 DU -8.61823e+11 7.96033e+10 DUDX -7.60803e+13 2.77895e+12 8.85647e+13 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 7582450.2886 1068611.6047 162206.7462 28132.7231 -2328589.8129 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LINE MINIMIZER BRACKET: DX 1e-06 7.63932e-07 DU -8.61823e+11 1.89267e+11 DUDX -7.60803e+13 2.77895e+12 4.51621e+13 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6223674.6092 802360.6774 141151.5807 16313.8138 -2331973.6805 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LINE MINIMIZER BRACKET: DX 3.81966e-07 7.63932e-07 DU -1.00005e+11 1.89267e+11 DUDX -1.81219e+13 2.77895e+12 4.51621e+13 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 6988847.0178 950213.9942 152484.8417 22407.1540 -2330862.3405 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LINE MINIMIZER BRACKET: DX 3.81966e-07 2.91796e-07 DU -1.00005e+11 8.6789e+09 DUDX -1.81219e+13 2.77895e+12 1.87798e+13 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 6480152.9495 852099.3854 145133.8661 18209.3664 -2331606.7113 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LINE MINIMIZER BRACKET: DX 1.45898e-07 2.91796e-07 DU -2.51467e+10 8.6789e+09 DUDX -4.93834e+12 2.77895e+12 1.87798e+13 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 6774181.4632 908548.7988 149369.1714 20559.4786 -2331201.4740 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LINE MINIMIZER BRACKET: DX 1.11456e-07 1.8034e-07 DU -8.4625e+09 1.71414e+10 DUDX 2.77895e+12 8.80405e+12 1.87798e+13 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 6855355.1639 924246.0873 150531.2603 21244.5752 -2331083.6401 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LINE MINIMIZER BRACKET: DX 1.11456e-07 6.88837e-08 DU -8.4625e+09 9.56097e+08 DUDX 2.77895e+12 8.80405e+12 1.2566e+13 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 6724528.7174 898975.5663 148662.4084 20148.3709 -2331270.7670 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LINE MINIMIZER BRACKET: DX 4.25725e-08 6.88837e-08 DU -1.9547e+09 9.56097e+08 DUDX 6.48088e+12 8.80405e+12 1.2566e+13 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 6805065.9536 914513.9607 149810.0331 20818.2229 -2331157.4734 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LINE MINIMIZER BRACKET: DX 2.63112e-08 4.25725e-08 DU -2.88286e+08 1.24438e+09 DUDX 8.80405e+12 1.0235e+13 1.2566e+13 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 6824228.5980 918219.4859 150084.2831 20979.9443 -2331129.7020 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LINE MINIMIZER BRACKET: DX 2.63112e-08 1.62612e-08 DU -2.88286e+08 2.11989e+08 DUDX 8.80405e+12 1.0235e+13 1.11229e+13 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LINE MINIMIZER BRACKET: DX 1.005e-08 1.62612e-08 DU -2.10668e+07 2.11989e+08 DUDX 9.68905e+12 1.0235e+13 1.11229e+13 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.38797e+14 TO 1.38797e+11 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 6807100.0147 911367.0188 149439.1943 20750.3255 -2337294.5405 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6796214.7985 911881.7094 149588.4052 20726.0618 -2332653.8318 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 6793960.7711 912135.4089 149627.9772 20720.6936 -2331530.6460 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 6793426.7683 912206.6176 149637.9194 20719.3952 -2331262.6984 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 6793295.1162 912224.9052 149640.4066 20719.0734 -2331196.4328 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 6793262.3187 912229.5075 149641.0285 20718.9931 -2331179.9101 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 6793254.1266 912230.6599 149641.1840 20718.9730 -2331175.7822 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 6793252.0790 912230.9481 149641.2228 20718.9680 -2331174.7503 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 6793251.5671 912231.0202 149641.2326 20718.9667 -2331174.4924 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 6793251.4392 912231.0382 149641.2350 20718.9664 -2331174.4279 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 6793251.4072 912231.0427 149641.2356 20718.9663 -2331174.4118 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 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: 40 6793251.3992 912231.0438 149641.2357 20718.9663 -2331174.4078 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 6793251.3972 912231.0441 149641.2358 20718.9663 -2331174.4068 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 6793251.3967 912231.0442 149641.2358 20718.9663 -2331174.4065 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 6793251.3966 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LDB: ============= START OF LOAD BALANCING ============== 122.854 LDB: ============== END OF LOAD BALANCING =============== 122.854 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 50 0 0 0 0 0 0 0 0 0 GPRESSURE: 50 0 0 0 0 0 0 0 0 0 Info: Initial time: 9 CPUs 2.05325 s/step 23.7645 days/ns 458.936 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LDB: ============= START OF LOAD BALANCING ============== 225.663 NamdCentLB 1225.699 LDB: TIME 225.705 LOAD: AVG 68.5964 MAX 102.743 PROXIES: TOTAL 1393 MAXPE 194 MAXPATCH 2 None 65.0804 LDB: TIME 226.014 LOAD: AVG 68.5964 MAX 96.465 PROXIES: TOTAL 1910 MAXPE 531 MAXPATCH 3 TorusLB 65.0804 LDB: TIME 226.014 LOAD: AVG 68.5964 MAX 96.465 PROXIES: TOTAL 1910 MAXPE 531 MAXPATCH 3 TorusLB 65.0804 NamdCentLB 2226.014 NamdCentLB 3226.015 LDB: ============== END OF LOAD BALANCING =============== 226.055 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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: 9 CPUs 2.05547 s/step 23.7902 days/ns 431.974 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 101 0 0 0 0 0 0 0 0 0 GPRESSURE: 101 0 0 0 0 0 0 0 0 0 ENERGY: 101 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 102 0 0 0 0 0 0 0 0 0 GPRESSURE: 102 0 0 0 0 0 0 0 0 0 ENERGY: 102 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 103 0 0 0 0 0 0 0 0 0 GPRESSURE: 103 0 0 0 0 0 0 0 0 0 ENERGY: 103 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 104 0 0 0 0 0 0 0 0 0 GPRESSURE: 104 0 0 0 0 0 0 0 0 0 ENERGY: 104 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 105 0 0 0 0 0 0 0 0 0 GPRESSURE: 105 0 0 0 0 0 0 0 0 0 ENERGY: 105 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 106 0 0 0 0 0 0 0 0 0 GPRESSURE: 106 0 0 0 0 0 0 0 0 0 ENERGY: 106 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 107 0 0 0 0 0 0 0 0 0 GPRESSURE: 107 0 0 0 0 0 0 0 0 0 ENERGY: 107 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 108 0 0 0 0 0 0 0 0 0 GPRESSURE: 108 0 0 0 0 0 0 0 0 0 ENERGY: 108 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 109 0 0 0 0 0 0 0 0 0 GPRESSURE: 109 0 0 0 0 0 0 0 0 0 ENERGY: 109 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 111 0 0 0 0 0 0 0 0 0 GPRESSURE: 111 0 0 0 0 0 0 0 0 0 ENERGY: 111 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 112 0 0 0 0 0 0 0 0 0 GPRESSURE: 112 0 0 0 0 0 0 0 0 0 ENERGY: 112 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 113 0 0 0 0 0 0 0 0 0 GPRESSURE: 113 0 0 0 0 0 0 0 0 0 ENERGY: 113 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 114 0 0 0 0 0 0 0 0 0 GPRESSURE: 114 0 0 0 0 0 0 0 0 0 ENERGY: 114 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 115 0 0 0 0 0 0 0 0 0 GPRESSURE: 115 0 0 0 0 0 0 0 0 0 ENERGY: 115 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 116 0 0 0 0 0 0 0 0 0 GPRESSURE: 116 0 0 0 0 0 0 0 0 0 ENERGY: 116 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 117 0 0 0 0 0 0 0 0 0 GPRESSURE: 117 0 0 0 0 0 0 0 0 0 ENERGY: 117 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 118 0 0 0 0 0 0 0 0 0 GPRESSURE: 118 0 0 0 0 0 0 0 0 0 ENERGY: 118 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 119 0 0 0 0 0 0 0 0 0 GPRESSURE: 119 0 0 0 0 0 0 0 0 0 ENERGY: 119 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 121 0 0 0 0 0 0 0 0 0 GPRESSURE: 121 0 0 0 0 0 0 0 0 0 ENERGY: 121 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 122 0 0 0 0 0 0 0 0 0 GPRESSURE: 122 0 0 0 0 0 0 0 0 0 ENERGY: 122 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 123 0 0 0 0 0 0 0 0 0 GPRESSURE: 123 0 0 0 0 0 0 0 0 0 ENERGY: 123 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 124 0 0 0 0 0 0 0 0 0 GPRESSURE: 124 0 0 0 0 0 0 0 0 0 ENERGY: 124 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 125 0 0 0 0 0 0 0 0 0 GPRESSURE: 125 0 0 0 0 0 0 0 0 0 ENERGY: 125 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 126 0 0 0 0 0 0 0 0 0 GPRESSURE: 126 0 0 0 0 0 0 0 0 0 ENERGY: 126 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 127 0 0 0 0 0 0 0 0 0 GPRESSURE: 127 0 0 0 0 0 0 0 0 0 ENERGY: 127 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 128 0 0 0 0 0 0 0 0 0 GPRESSURE: 128 0 0 0 0 0 0 0 0 0 ENERGY: 128 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 129 0 0 0 0 0 0 0 0 0 GPRESSURE: 129 0 0 0 0 0 0 0 0 0 ENERGY: 129 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 131 0 0 0 0 0 0 0 0 0 GPRESSURE: 131 0 0 0 0 0 0 0 0 0 ENERGY: 131 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 132 0 0 0 0 0 0 0 0 0 GPRESSURE: 132 0 0 0 0 0 0 0 0 0 ENERGY: 132 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 133 0 0 0 0 0 0 0 0 0 GPRESSURE: 133 0 0 0 0 0 0 0 0 0 ENERGY: 133 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 134 0 0 0 0 0 0 0 0 0 GPRESSURE: 134 0 0 0 0 0 0 0 0 0 ENERGY: 134 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 135 0 0 0 0 0 0 0 0 0 GPRESSURE: 135 0 0 0 0 0 0 0 0 0 ENERGY: 135 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 136 0 0 0 0 0 0 0 0 0 GPRESSURE: 136 0 0 0 0 0 0 0 0 0 ENERGY: 136 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 137 0 0 0 0 0 0 0 0 0 GPRESSURE: 137 0 0 0 0 0 0 0 0 0 ENERGY: 137 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 138 0 0 0 0 0 0 0 0 0 GPRESSURE: 138 0 0 0 0 0 0 0 0 0 ENERGY: 138 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 139 0 0 0 0 0 0 0 0 0 GPRESSURE: 139 0 0 0 0 0 0 0 0 0 ENERGY: 139 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 141 0 0 0 0 0 0 0 0 0 GPRESSURE: 141 0 0 0 0 0 0 0 0 0 ENERGY: 141 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 142 0 0 0 0 0 0 0 0 0 GPRESSURE: 142 0 0 0 0 0 0 0 0 0 ENERGY: 142 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 143 0 0 0 0 0 0 0 0 0 GPRESSURE: 143 0 0 0 0 0 0 0 0 0 ENERGY: 143 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 144 0 0 0 0 0 0 0 0 0 GPRESSURE: 144 0 0 0 0 0 0 0 0 0 ENERGY: 144 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 145 0 0 0 0 0 0 0 0 0 GPRESSURE: 145 0 0 0 0 0 0 0 0 0 ENERGY: 145 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 146 0 0 0 0 0 0 0 0 0 GPRESSURE: 146 0 0 0 0 0 0 0 0 0 ENERGY: 146 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 147 0 0 0 0 0 0 0 0 0 GPRESSURE: 147 0 0 0 0 0 0 0 0 0 ENERGY: 147 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 148 0 0 0 0 0 0 0 0 0 GPRESSURE: 148 0 0 0 0 0 0 0 0 0 ENERGY: 148 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 149 0 0 0 0 0 0 0 0 0 GPRESSURE: 149 0 0 0 0 0 0 0 0 0 ENERGY: 149 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LDB: ============= START OF LOAD BALANCING ============== 327.505 NamdCentLB 1327.527 LDB: TIME 327.535 LOAD: AVG 69.4929 MAX 101.281 PROXIES: TOTAL 1393 MAXPE 194 MAXPATCH 2 None 65.3778 RefineTorusLB 1327.535 RefineTorusLB 2327.671 RefineTorusLB 3334.825 LDB: TIME 334.825 LOAD: AVG 69.4929 MAX 101.281 PROXIES: TOTAL 2178 MAXPE 531 MAXPATCH 3 RefineTorusLB 65.3778 NamdCentLB 2334.826 NamdCentLB 3334.826 LDB: ============== END OF LOAD BALANCING =============== 334.859 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 150 0 0 0 0 0 0 0 0 0 GPRESSURE: 150 0 0 0 0 0 0 0 0 0 Info: Initial time: 9 CPUs 2.02746 s/step 23.4659 days/ns 431.974 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 150 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 151 0 0 0 0 0 0 0 0 0 GPRESSURE: 151 0 0 0 0 0 0 0 0 0 ENERGY: 151 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 152 0 0 0 0 0 0 0 0 0 GPRESSURE: 152 0 0 0 0 0 0 0 0 0 ENERGY: 152 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 153 0 0 0 0 0 0 0 0 0 GPRESSURE: 153 0 0 0 0 0 0 0 0 0 ENERGY: 153 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 154 0 0 0 0 0 0 0 0 0 GPRESSURE: 154 0 0 0 0 0 0 0 0 0 ENERGY: 154 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 155 0 0 0 0 0 0 0 0 0 GPRESSURE: 155 0 0 0 0 0 0 0 0 0 ENERGY: 155 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 156 0 0 0 0 0 0 0 0 0 GPRESSURE: 156 0 0 0 0 0 0 0 0 0 ENERGY: 156 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 157 0 0 0 0 0 0 0 0 0 GPRESSURE: 157 0 0 0 0 0 0 0 0 0 ENERGY: 157 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 158 0 0 0 0 0 0 0 0 0 GPRESSURE: 158 0 0 0 0 0 0 0 0 0 ENERGY: 158 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 159 0 0 0 0 0 0 0 0 0 GPRESSURE: 159 0 0 0 0 0 0 0 0 0 ENERGY: 159 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 161 0 0 0 0 0 0 0 0 0 GPRESSURE: 161 0 0 0 0 0 0 0 0 0 ENERGY: 161 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 162 0 0 0 0 0 0 0 0 0 GPRESSURE: 162 0 0 0 0 0 0 0 0 0 ENERGY: 162 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 163 0 0 0 0 0 0 0 0 0 GPRESSURE: 163 0 0 0 0 0 0 0 0 0 ENERGY: 163 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 164 0 0 0 0 0 0 0 0 0 GPRESSURE: 164 0 0 0 0 0 0 0 0 0 ENERGY: 164 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 165 0 0 0 0 0 0 0 0 0 GPRESSURE: 165 0 0 0 0 0 0 0 0 0 ENERGY: 165 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 166 0 0 0 0 0 0 0 0 0 GPRESSURE: 166 0 0 0 0 0 0 0 0 0 ENERGY: 166 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 167 0 0 0 0 0 0 0 0 0 GPRESSURE: 167 0 0 0 0 0 0 0 0 0 ENERGY: 167 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 168 0 0 0 0 0 0 0 0 0 GPRESSURE: 168 0 0 0 0 0 0 0 0 0 ENERGY: 168 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 169 0 0 0 0 0 0 0 0 0 GPRESSURE: 169 0 0 0 0 0 0 0 0 0 ENERGY: 169 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 171 0 0 0 0 0 0 0 0 0 GPRESSURE: 171 0 0 0 0 0 0 0 0 0 ENERGY: 171 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 172 0 0 0 0 0 0 0 0 0 GPRESSURE: 172 0 0 0 0 0 0 0 0 0 ENERGY: 172 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 173 0 0 0 0 0 0 0 0 0 GPRESSURE: 173 0 0 0 0 0 0 0 0 0 ENERGY: 173 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 174 0 0 0 0 0 0 0 0 0 GPRESSURE: 174 0 0 0 0 0 0 0 0 0 ENERGY: 174 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 175 0 0 0 0 0 0 0 0 0 GPRESSURE: 175 0 0 0 0 0 0 0 0 0 ENERGY: 175 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 176 0 0 0 0 0 0 0 0 0 GPRESSURE: 176 0 0 0 0 0 0 0 0 0 ENERGY: 176 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 177 0 0 0 0 0 0 0 0 0 GPRESSURE: 177 0 0 0 0 0 0 0 0 0 ENERGY: 177 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 178 0 0 0 0 0 0 0 0 0 GPRESSURE: 178 0 0 0 0 0 0 0 0 0 ENERGY: 178 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 179 0 0 0 0 0 0 0 0 0 GPRESSURE: 179 0 0 0 0 0 0 0 0 0 ENERGY: 179 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 181 0 0 0 0 0 0 0 0 0 GPRESSURE: 181 0 0 0 0 0 0 0 0 0 ENERGY: 181 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 182 0 0 0 0 0 0 0 0 0 GPRESSURE: 182 0 0 0 0 0 0 0 0 0 ENERGY: 182 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 183 0 0 0 0 0 0 0 0 0 GPRESSURE: 183 0 0 0 0 0 0 0 0 0 ENERGY: 183 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 184 0 0 0 0 0 0 0 0 0 GPRESSURE: 184 0 0 0 0 0 0 0 0 0 ENERGY: 184 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 185 0 0 0 0 0 0 0 0 0 GPRESSURE: 185 0 0 0 0 0 0 0 0 0 ENERGY: 185 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 186 0 0 0 0 0 0 0 0 0 GPRESSURE: 186 0 0 0 0 0 0 0 0 0 ENERGY: 186 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 187 0 0 0 0 0 0 0 0 0 GPRESSURE: 187 0 0 0 0 0 0 0 0 0 ENERGY: 187 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 188 0 0 0 0 0 0 0 0 0 GPRESSURE: 188 0 0 0 0 0 0 0 0 0 ENERGY: 188 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 189 0 0 0 0 0 0 0 0 0 GPRESSURE: 189 0 0 0 0 0 0 0 0 0 ENERGY: 189 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 191 0 0 0 0 0 0 0 0 0 GPRESSURE: 191 0 0 0 0 0 0 0 0 0 ENERGY: 191 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 192 0 0 0 0 0 0 0 0 0 GPRESSURE: 192 0 0 0 0 0 0 0 0 0 ENERGY: 192 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 193 0 0 0 0 0 0 0 0 0 GPRESSURE: 193 0 0 0 0 0 0 0 0 0 ENERGY: 193 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 194 0 0 0 0 0 0 0 0 0 GPRESSURE: 194 0 0 0 0 0 0 0 0 0 ENERGY: 194 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 195 0 0 0 0 0 0 0 0 0 GPRESSURE: 195 0 0 0 0 0 0 0 0 0 ENERGY: 195 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 196 0 0 0 0 0 0 0 0 0 GPRESSURE: 196 0 0 0 0 0 0 0 0 0 ENERGY: 196 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 197 0 0 0 0 0 0 0 0 0 GPRESSURE: 197 0 0 0 0 0 0 0 0 0 ENERGY: 197 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 198 0 0 0 0 0 0 0 0 0 GPRESSURE: 198 0 0 0 0 0 0 0 0 0 ENERGY: 198 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 199 0 0 0 0 0 0 0 0 0 GPRESSURE: 199 0 0 0 0 0 0 0 0 0 ENERGY: 199 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 LDB: ============= START OF LOAD BALANCING ============== 433.146 NamdCentLB 1433.161 LDB: TIME 433.169 LOAD: AVG 69.0425 MAX 98.2515 PROXIES: TOTAL 1393 MAXPE 194 MAXPATCH 2 None 64.9254 RefineTorusLB 1433.169 RefineTorusLB 2433.315 RefineTorusLB 3450.478 LDB: TIME 450.478 LOAD: AVG 69.0425 MAX 98.2515 PROXIES: TOTAL 1952 MAXPE 450 MAXPATCH 2 RefineTorusLB 64.9254 NamdCentLB 2450.478 NamdCentLB 3450.479 LDB: ============== END OF LOAD BALANCING =============== 450.505 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 9 CPUs 1.96473 s/step 22.7399 days/ns 431.974 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 200 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 201 0 0 0 0 0 0 0 0 0 GPRESSURE: 201 0 0 0 0 0 0 0 0 0 ENERGY: 201 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 202 0 0 0 0 0 0 0 0 0 GPRESSURE: 202 0 0 0 0 0 0 0 0 0 ENERGY: 202 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 203 0 0 0 0 0 0 0 0 0 GPRESSURE: 203 0 0 0 0 0 0 0 0 0 ENERGY: 203 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 204 0 0 0 0 0 0 0 0 0 GPRESSURE: 204 0 0 0 0 0 0 0 0 0 ENERGY: 204 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 205 0 0 0 0 0 0 0 0 0 GPRESSURE: 205 0 0 0 0 0 0 0 0 0 ENERGY: 205 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 206 0 0 0 0 0 0 0 0 0 GPRESSURE: 206 0 0 0 0 0 0 0 0 0 ENERGY: 206 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 207 0 0 0 0 0 0 0 0 0 GPRESSURE: 207 0 0 0 0 0 0 0 0 0 ENERGY: 207 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 208 0 0 0 0 0 0 0 0 0 GPRESSURE: 208 0 0 0 0 0 0 0 0 0 ENERGY: 208 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 209 0 0 0 0 0 0 0 0 0 GPRESSURE: 209 0 0 0 0 0 0 0 0 0 ENERGY: 209 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 211 0 0 0 0 0 0 0 0 0 GPRESSURE: 211 0 0 0 0 0 0 0 0 0 ENERGY: 211 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 212 0 0 0 0 0 0 0 0 0 GPRESSURE: 212 0 0 0 0 0 0 0 0 0 ENERGY: 212 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 213 0 0 0 0 0 0 0 0 0 GPRESSURE: 213 0 0 0 0 0 0 0 0 0 ENERGY: 213 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 214 0 0 0 0 0 0 0 0 0 GPRESSURE: 214 0 0 0 0 0 0 0 0 0 ENERGY: 214 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 215 0 0 0 0 0 0 0 0 0 GPRESSURE: 215 0 0 0 0 0 0 0 0 0 ENERGY: 215 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 216 0 0 0 0 0 0 0 0 0 GPRESSURE: 216 0 0 0 0 0 0 0 0 0 ENERGY: 216 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 217 0 0 0 0 0 0 0 0 0 GPRESSURE: 217 0 0 0 0 0 0 0 0 0 ENERGY: 217 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 218 0 0 0 0 0 0 0 0 0 GPRESSURE: 218 0 0 0 0 0 0 0 0 0 ENERGY: 218 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 219 0 0 0 0 0 0 0 0 0 GPRESSURE: 219 0 0 0 0 0 0 0 0 0 ENERGY: 219 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 221 0 0 0 0 0 0 0 0 0 GPRESSURE: 221 0 0 0 0 0 0 0 0 0 ENERGY: 221 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 222 0 0 0 0 0 0 0 0 0 GPRESSURE: 222 0 0 0 0 0 0 0 0 0 ENERGY: 222 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 223 0 0 0 0 0 0 0 0 0 GPRESSURE: 223 0 0 0 0 0 0 0 0 0 ENERGY: 223 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 224 0 0 0 0 0 0 0 0 0 GPRESSURE: 224 0 0 0 0 0 0 0 0 0 ENERGY: 224 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 225 0 0 0 0 0 0 0 0 0 GPRESSURE: 225 0 0 0 0 0 0 0 0 0 ENERGY: 225 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 226 0 0 0 0 0 0 0 0 0 GPRESSURE: 226 0 0 0 0 0 0 0 0 0 ENERGY: 226 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 227 0 0 0 0 0 0 0 0 0 GPRESSURE: 227 0 0 0 0 0 0 0 0 0 ENERGY: 227 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 228 0 0 0 0 0 0 0 0 0 GPRESSURE: 228 0 0 0 0 0 0 0 0 0 ENERGY: 228 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 229 0 0 0 0 0 0 0 0 0 GPRESSURE: 229 0 0 0 0 0 0 0 0 0 ENERGY: 229 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 231 0 0 0 0 0 0 0 0 0 GPRESSURE: 231 0 0 0 0 0 0 0 0 0 ENERGY: 231 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 232 0 0 0 0 0 0 0 0 0 GPRESSURE: 232 0 0 0 0 0 0 0 0 0 ENERGY: 232 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 233 0 0 0 0 0 0 0 0 0 GPRESSURE: 233 0 0 0 0 0 0 0 0 0 ENERGY: 233 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 234 0 0 0 0 0 0 0 0 0 GPRESSURE: 234 0 0 0 0 0 0 0 0 0 ENERGY: 234 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 235 0 0 0 0 0 0 0 0 0 GPRESSURE: 235 0 0 0 0 0 0 0 0 0 ENERGY: 235 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 236 0 0 0 0 0 0 0 0 0 GPRESSURE: 236 0 0 0 0 0 0 0 0 0 ENERGY: 236 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 237 0 0 0 0 0 0 0 0 0 GPRESSURE: 237 0 0 0 0 0 0 0 0 0 ENERGY: 237 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 238 0 0 0 0 0 0 0 0 0 GPRESSURE: 238 0 0 0 0 0 0 0 0 0 ENERGY: 238 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 239 0 0 0 0 0 0 0 0 0 GPRESSURE: 239 0 0 0 0 0 0 0 0 0 ENERGY: 239 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 241 0 0 0 0 0 0 0 0 0 GPRESSURE: 241 0 0 0 0 0 0 0 0 0 ENERGY: 241 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 242 0 0 0 0 0 0 0 0 0 GPRESSURE: 242 0 0 0 0 0 0 0 0 0 ENERGY: 242 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 243 0 0 0 0 0 0 0 0 0 GPRESSURE: 243 0 0 0 0 0 0 0 0 0 ENERGY: 243 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 244 0 0 0 0 0 0 0 0 0 GPRESSURE: 244 0 0 0 0 0 0 0 0 0 ENERGY: 244 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 245 0 0 0 0 0 0 0 0 0 GPRESSURE: 245 0 0 0 0 0 0 0 0 0 ENERGY: 245 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 246 0 0 0 0 0 0 0 0 0 GPRESSURE: 246 0 0 0 0 0 0 0 0 0 ENERGY: 246 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 247 0 0 0 0 0 0 0 0 0 GPRESSURE: 247 0 0 0 0 0 0 0 0 0 ENERGY: 247 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 248 0 0 0 0 0 0 0 0 0 GPRESSURE: 248 0 0 0 0 0 0 0 0 0 ENERGY: 248 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 249 0 0 0 0 0 0 0 0 0 GPRESSURE: 249 0 0 0 0 0 0 0 0 0 ENERGY: 249 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 250 0 0 0 0 0 0 0 0 0 GPRESSURE: 250 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 9 CPUs 1.97774 s/step 22.8905 days/ns 431.974 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 250 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 251 0 0 0 0 0 0 0 0 0 GPRESSURE: 251 0 0 0 0 0 0 0 0 0 ENERGY: 251 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 252 0 0 0 0 0 0 0 0 0 GPRESSURE: 252 0 0 0 0 0 0 0 0 0 ENERGY: 252 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 253 0 0 0 0 0 0 0 0 0 GPRESSURE: 253 0 0 0 0 0 0 0 0 0 ENERGY: 253 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 254 0 0 0 0 0 0 0 0 0 GPRESSURE: 254 0 0 0 0 0 0 0 0 0 ENERGY: 254 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 255 0 0 0 0 0 0 0 0 0 GPRESSURE: 255 0 0 0 0 0 0 0 0 0 ENERGY: 255 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 256 0 0 0 0 0 0 0 0 0 GPRESSURE: 256 0 0 0 0 0 0 0 0 0 ENERGY: 256 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 257 0 0 0 0 0 0 0 0 0 GPRESSURE: 257 0 0 0 0 0 0 0 0 0 ENERGY: 257 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 258 0 0 0 0 0 0 0 0 0 GPRESSURE: 258 0 0 0 0 0 0 0 0 0 ENERGY: 258 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 259 0 0 0 0 0 0 0 0 0 GPRESSURE: 259 0 0 0 0 0 0 0 0 0 ENERGY: 259 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 261 0 0 0 0 0 0 0 0 0 GPRESSURE: 261 0 0 0 0 0 0 0 0 0 ENERGY: 261 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 262 0 0 0 0 0 0 0 0 0 GPRESSURE: 262 0 0 0 0 0 0 0 0 0 ENERGY: 262 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 263 0 0 0 0 0 0 0 0 0 GPRESSURE: 263 0 0 0 0 0 0 0 0 0 ENERGY: 263 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 264 0 0 0 0 0 0 0 0 0 GPRESSURE: 264 0 0 0 0 0 0 0 0 0 ENERGY: 264 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 265 0 0 0 0 0 0 0 0 0 GPRESSURE: 265 0 0 0 0 0 0 0 0 0 ENERGY: 265 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 266 0 0 0 0 0 0 0 0 0 GPRESSURE: 266 0 0 0 0 0 0 0 0 0 ENERGY: 266 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 267 0 0 0 0 0 0 0 0 0 GPRESSURE: 267 0 0 0 0 0 0 0 0 0 ENERGY: 267 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 268 0 0 0 0 0 0 0 0 0 GPRESSURE: 268 0 0 0 0 0 0 0 0 0 ENERGY: 268 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 269 0 0 0 0 0 0 0 0 0 GPRESSURE: 269 0 0 0 0 0 0 0 0 0 ENERGY: 269 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 271 0 0 0 0 0 0 0 0 0 GPRESSURE: 271 0 0 0 0 0 0 0 0 0 ENERGY: 271 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 272 0 0 0 0 0 0 0 0 0 GPRESSURE: 272 0 0 0 0 0 0 0 0 0 ENERGY: 272 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 273 0 0 0 0 0 0 0 0 0 GPRESSURE: 273 0 0 0 0 0 0 0 0 0 ENERGY: 273 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 274 0 0 0 0 0 0 0 0 0 GPRESSURE: 274 0 0 0 0 0 0 0 0 0 ENERGY: 274 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 275 0 0 0 0 0 0 0 0 0 GPRESSURE: 275 0 0 0 0 0 0 0 0 0 ENERGY: 275 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 276 0 0 0 0 0 0 0 0 0 GPRESSURE: 276 0 0 0 0 0 0 0 0 0 ENERGY: 276 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 277 0 0 0 0 0 0 0 0 0 GPRESSURE: 277 0 0 0 0 0 0 0 0 0 ENERGY: 277 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 278 0 0 0 0 0 0 0 0 0 GPRESSURE: 278 0 0 0 0 0 0 0 0 0 ENERGY: 278 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 279 0 0 0 0 0 0 0 0 0 GPRESSURE: 279 0 0 0 0 0 0 0 0 0 ENERGY: 279 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 281 0 0 0 0 0 0 0 0 0 GPRESSURE: 281 0 0 0 0 0 0 0 0 0 ENERGY: 281 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 282 0 0 0 0 0 0 0 0 0 GPRESSURE: 282 0 0 0 0 0 0 0 0 0 ENERGY: 282 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 283 0 0 0 0 0 0 0 0 0 GPRESSURE: 283 0 0 0 0 0 0 0 0 0 ENERGY: 283 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 284 0 0 0 0 0 0 0 0 0 GPRESSURE: 284 0 0 0 0 0 0 0 0 0 ENERGY: 284 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 285 0 0 0 0 0 0 0 0 0 GPRESSURE: 285 0 0 0 0 0 0 0 0 0 ENERGY: 285 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 286 0 0 0 0 0 0 0 0 0 GPRESSURE: 286 0 0 0 0 0 0 0 0 0 ENERGY: 286 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 287 0 0 0 0 0 0 0 0 0 GPRESSURE: 287 0 0 0 0 0 0 0 0 0 ENERGY: 287 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 288 0 0 0 0 0 0 0 0 0 GPRESSURE: 288 0 0 0 0 0 0 0 0 0 ENERGY: 288 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 289 0 0 0 0 0 0 0 0 0 GPRESSURE: 289 0 0 0 0 0 0 0 0 0 ENERGY: 289 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 291 0 0 0 0 0 0 0 0 0 GPRESSURE: 291 0 0 0 0 0 0 0 0 0 ENERGY: 291 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 292 0 0 0 0 0 0 0 0 0 GPRESSURE: 292 0 0 0 0 0 0 0 0 0 ENERGY: 292 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 293 0 0 0 0 0 0 0 0 0 GPRESSURE: 293 0 0 0 0 0 0 0 0 0 ENERGY: 293 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 294 0 0 0 0 0 0 0 0 0 GPRESSURE: 294 0 0 0 0 0 0 0 0 0 ENERGY: 294 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 295 0 0 0 0 0 0 0 0 0 GPRESSURE: 295 0 0 0 0 0 0 0 0 0 ENERGY: 295 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 296 0 0 0 0 0 0 0 0 0 GPRESSURE: 296 0 0 0 0 0 0 0 0 0 ENERGY: 296 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 297 0 0 0 0 0 0 0 0 0 GPRESSURE: 297 0 0 0 0 0 0 0 0 0 ENERGY: 297 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 298 0 0 0 0 0 0 0 0 0 GPRESSURE: 298 0 0 0 0 0 0 0 0 0 ENERGY: 298 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 299 0 0 0 0 0 0 0 0 0 GPRESSURE: 299 0 0 0 0 0 0 0 0 0 ENERGY: 299 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 9 CPUs 2.01042 s/step 23.2687 days/ns 431.974 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 300 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 301 0 0 0 0 0 0 0 0 0 GPRESSURE: 301 0 0 0 0 0 0 0 0 0 ENERGY: 301 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 302 0 0 0 0 0 0 0 0 0 GPRESSURE: 302 0 0 0 0 0 0 0 0 0 ENERGY: 302 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 303 0 0 0 0 0 0 0 0 0 GPRESSURE: 303 0 0 0 0 0 0 0 0 0 ENERGY: 303 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 304 0 0 0 0 0 0 0 0 0 GPRESSURE: 304 0 0 0 0 0 0 0 0 0 ENERGY: 304 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 305 0 0 0 0 0 0 0 0 0 GPRESSURE: 305 0 0 0 0 0 0 0 0 0 ENERGY: 305 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 306 0 0 0 0 0 0 0 0 0 GPRESSURE: 306 0 0 0 0 0 0 0 0 0 ENERGY: 306 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 307 0 0 0 0 0 0 0 0 0 GPRESSURE: 307 0 0 0 0 0 0 0 0 0 ENERGY: 307 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 308 0 0 0 0 0 0 0 0 0 GPRESSURE: 308 0 0 0 0 0 0 0 0 0 ENERGY: 308 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 309 0 0 0 0 0 0 0 0 0 GPRESSURE: 309 0 0 0 0 0 0 0 0 0 ENERGY: 309 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 311 0 0 0 0 0 0 0 0 0 GPRESSURE: 311 0 0 0 0 0 0 0 0 0 ENERGY: 311 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 312 0 0 0 0 0 0 0 0 0 GPRESSURE: 312 0 0 0 0 0 0 0 0 0 ENERGY: 312 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 313 0 0 0 0 0 0 0 0 0 GPRESSURE: 313 0 0 0 0 0 0 0 0 0 ENERGY: 313 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 314 0 0 0 0 0 0 0 0 0 GPRESSURE: 314 0 0 0 0 0 0 0 0 0 ENERGY: 314 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 315 0 0 0 0 0 0 0 0 0 GPRESSURE: 315 0 0 0 0 0 0 0 0 0 ENERGY: 315 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 316 0 0 0 0 0 0 0 0 0 GPRESSURE: 316 0 0 0 0 0 0 0 0 0 ENERGY: 316 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 317 0 0 0 0 0 0 0 0 0 GPRESSURE: 317 0 0 0 0 0 0 0 0 0 ENERGY: 317 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 318 0 0 0 0 0 0 0 0 0 GPRESSURE: 318 0 0 0 0 0 0 0 0 0 ENERGY: 318 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 319 0 0 0 0 0 0 0 0 0 GPRESSURE: 319 0 0 0 0 0 0 0 0 0 ENERGY: 319 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 321 0 0 0 0 0 0 0 0 0 GPRESSURE: 321 0 0 0 0 0 0 0 0 0 ENERGY: 321 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 322 0 0 0 0 0 0 0 0 0 GPRESSURE: 322 0 0 0 0 0 0 0 0 0 ENERGY: 322 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 323 0 0 0 0 0 0 0 0 0 GPRESSURE: 323 0 0 0 0 0 0 0 0 0 ENERGY: 323 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 324 0 0 0 0 0 0 0 0 0 GPRESSURE: 324 0 0 0 0 0 0 0 0 0 ENERGY: 324 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 325 0 0 0 0 0 0 0 0 0 GPRESSURE: 325 0 0 0 0 0 0 0 0 0 ENERGY: 325 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 326 0 0 0 0 0 0 0 0 0 GPRESSURE: 326 0 0 0 0 0 0 0 0 0 ENERGY: 326 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 327 0 0 0 0 0 0 0 0 0 GPRESSURE: 327 0 0 0 0 0 0 0 0 0 ENERGY: 327 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 328 0 0 0 0 0 0 0 0 0 GPRESSURE: 328 0 0 0 0 0 0 0 0 0 ENERGY: 328 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 329 0 0 0 0 0 0 0 0 0 GPRESSURE: 329 0 0 0 0 0 0 0 0 0 ENERGY: 329 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 331 0 0 0 0 0 0 0 0 0 GPRESSURE: 331 0 0 0 0 0 0 0 0 0 ENERGY: 331 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 332 0 0 0 0 0 0 0 0 0 GPRESSURE: 332 0 0 0 0 0 0 0 0 0 ENERGY: 332 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 333 0 0 0 0 0 0 0 0 0 GPRESSURE: 333 0 0 0 0 0 0 0 0 0 ENERGY: 333 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 334 0 0 0 0 0 0 0 0 0 GPRESSURE: 334 0 0 0 0 0 0 0 0 0 ENERGY: 334 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 335 0 0 0 0 0 0 0 0 0 GPRESSURE: 335 0 0 0 0 0 0 0 0 0 ENERGY: 335 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 336 0 0 0 0 0 0 0 0 0 GPRESSURE: 336 0 0 0 0 0 0 0 0 0 ENERGY: 336 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 337 0 0 0 0 0 0 0 0 0 GPRESSURE: 337 0 0 0 0 0 0 0 0 0 ENERGY: 337 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 338 0 0 0 0 0 0 0 0 0 GPRESSURE: 338 0 0 0 0 0 0 0 0 0 ENERGY: 338 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 339 0 0 0 0 0 0 0 0 0 GPRESSURE: 339 0 0 0 0 0 0 0 0 0 ENERGY: 339 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 341 0 0 0 0 0 0 0 0 0 GPRESSURE: 341 0 0 0 0 0 0 0 0 0 ENERGY: 341 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 342 0 0 0 0 0 0 0 0 0 GPRESSURE: 342 0 0 0 0 0 0 0 0 0 ENERGY: 342 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 343 0 0 0 0 0 0 0 0 0 GPRESSURE: 343 0 0 0 0 0 0 0 0 0 ENERGY: 343 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 344 0 0 0 0 0 0 0 0 0 GPRESSURE: 344 0 0 0 0 0 0 0 0 0 ENERGY: 344 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 345 0 0 0 0 0 0 0 0 0 GPRESSURE: 345 0 0 0 0 0 0 0 0 0 ENERGY: 345 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 346 0 0 0 0 0 0 0 0 0 GPRESSURE: 346 0 0 0 0 0 0 0 0 0 ENERGY: 346 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 347 0 0 0 0 0 0 0 0 0 GPRESSURE: 347 0 0 0 0 0 0 0 0 0 ENERGY: 347 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 348 0 0 0 0 0 0 0 0 0 GPRESSURE: 348 0 0 0 0 0 0 0 0 0 ENERGY: 348 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 349 0 0 0 0 0 0 0 0 0 GPRESSURE: 349 0 0 0 0 0 0 0 0 0 ENERGY: 349 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 351 0 0 0 0 0 0 0 0 0 GPRESSURE: 351 0 0 0 0 0 0 0 0 0 ENERGY: 351 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 352 0 0 0 0 0 0 0 0 0 GPRESSURE: 352 0 0 0 0 0 0 0 0 0 ENERGY: 352 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 353 0 0 0 0 0 0 0 0 0 GPRESSURE: 353 0 0 0 0 0 0 0 0 0 ENERGY: 353 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 354 0 0 0 0 0 0 0 0 0 GPRESSURE: 354 0 0 0 0 0 0 0 0 0 ENERGY: 354 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 355 0 0 0 0 0 0 0 0 0 GPRESSURE: 355 0 0 0 0 0 0 0 0 0 ENERGY: 355 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 356 0 0 0 0 0 0 0 0 0 GPRESSURE: 356 0 0 0 0 0 0 0 0 0 ENERGY: 356 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 357 0 0 0 0 0 0 0 0 0 GPRESSURE: 357 0 0 0 0 0 0 0 0 0 ENERGY: 357 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 358 0 0 0 0 0 0 0 0 0 GPRESSURE: 358 0 0 0 0 0 0 0 0 0 ENERGY: 358 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 359 0 0 0 0 0 0 0 0 0 GPRESSURE: 359 0 0 0 0 0 0 0 0 0 ENERGY: 359 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 361 0 0 0 0 0 0 0 0 0 GPRESSURE: 361 0 0 0 0 0 0 0 0 0 ENERGY: 361 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 362 0 0 0 0 0 0 0 0 0 GPRESSURE: 362 0 0 0 0 0 0 0 0 0 ENERGY: 362 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 363 0 0 0 0 0 0 0 0 0 GPRESSURE: 363 0 0 0 0 0 0 0 0 0 ENERGY: 363 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 364 0 0 0 0 0 0 0 0 0 GPRESSURE: 364 0 0 0 0 0 0 0 0 0 ENERGY: 364 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 365 0 0 0 0 0 0 0 0 0 GPRESSURE: 365 0 0 0 0 0 0 0 0 0 ENERGY: 365 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 366 0 0 0 0 0 0 0 0 0 GPRESSURE: 366 0 0 0 0 0 0 0 0 0 ENERGY: 366 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 367 0 0 0 0 0 0 0 0 0 GPRESSURE: 367 0 0 0 0 0 0 0 0 0 ENERGY: 367 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 368 0 0 0 0 0 0 0 0 0 GPRESSURE: 368 0 0 0 0 0 0 0 0 0 ENERGY: 368 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 369 0 0 0 0 0 0 0 0 0 GPRESSURE: 369 0 0 0 0 0 0 0 0 0 ENERGY: 369 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 371 0 0 0 0 0 0 0 0 0 GPRESSURE: 371 0 0 0 0 0 0 0 0 0 ENERGY: 371 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 372 0 0 0 0 0 0 0 0 0 GPRESSURE: 372 0 0 0 0 0 0 0 0 0 ENERGY: 372 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 373 0 0 0 0 0 0 0 0 0 GPRESSURE: 373 0 0 0 0 0 0 0 0 0 ENERGY: 373 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 374 0 0 0 0 0 0 0 0 0 GPRESSURE: 374 0 0 0 0 0 0 0 0 0 ENERGY: 374 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 375 0 0 0 0 0 0 0 0 0 GPRESSURE: 375 0 0 0 0 0 0 0 0 0 ENERGY: 375 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 376 0 0 0 0 0 0 0 0 0 GPRESSURE: 376 0 0 0 0 0 0 0 0 0 ENERGY: 376 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 377 0 0 0 0 0 0 0 0 0 GPRESSURE: 377 0 0 0 0 0 0 0 0 0 ENERGY: 377 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 378 0 0 0 0 0 0 0 0 0 GPRESSURE: 378 0 0 0 0 0 0 0 0 0 ENERGY: 378 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 379 0 0 0 0 0 0 0 0 0 GPRESSURE: 379 0 0 0 0 0 0 0 0 0 ENERGY: 379 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 381 0 0 0 0 0 0 0 0 0 GPRESSURE: 381 0 0 0 0 0 0 0 0 0 ENERGY: 381 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 382 0 0 0 0 0 0 0 0 0 GPRESSURE: 382 0 0 0 0 0 0 0 0 0 ENERGY: 382 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 383 0 0 0 0 0 0 0 0 0 GPRESSURE: 383 0 0 0 0 0 0 0 0 0 ENERGY: 383 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 384 0 0 0 0 0 0 0 0 0 GPRESSURE: 384 0 0 0 0 0 0 0 0 0 ENERGY: 384 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 385 0 0 0 0 0 0 0 0 0 GPRESSURE: 385 0 0 0 0 0 0 0 0 0 ENERGY: 385 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 386 0 0 0 0 0 0 0 0 0 GPRESSURE: 386 0 0 0 0 0 0 0 0 0 ENERGY: 386 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 387 0 0 0 0 0 0 0 0 0 GPRESSURE: 387 0 0 0 0 0 0 0 0 0 ENERGY: 387 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 388 0 0 0 0 0 0 0 0 0 GPRESSURE: 388 0 0 0 0 0 0 0 0 0 ENERGY: 388 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 389 0 0 0 0 0 0 0 0 0 GPRESSURE: 389 0 0 0 0 0 0 0 0 0 ENERGY: 389 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. 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 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 391 0 0 0 0 0 0 0 0 0 GPRESSURE: 391 0 0 0 0 0 0 0 0 0 ENERGY: 391 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 392 0 0 0 0 0 0 0 0 0 GPRESSURE: 392 0 0 0 0 0 0 0 0 0 ENERGY: 392 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 393 0 0 0 0 0 0 0 0 0 GPRESSURE: 393 0 0 0 0 0 0 0 0 0 ENERGY: 393 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 394 0 0 0 0 0 0 0 0 0 GPRESSURE: 394 0 0 0 0 0 0 0 0 0 ENERGY: 394 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 395 0 0 0 0 0 0 0 0 0 GPRESSURE: 395 0 0 0 0 0 0 0 0 0 ENERGY: 395 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 396 0 0 0 0 0 0 0 0 0 GPRESSURE: 396 0 0 0 0 0 0 0 0 0 ENERGY: 396 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 397 0 0 0 0 0 0 0 0 0 GPRESSURE: 397 0 0 0 0 0 0 0 0 0 ENERGY: 397 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 398 0 0 0 0 0 0 0 0 0 GPRESSURE: 398 0 0 0 0 0 0 0 0 0 ENERGY: 398 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 399 0 0 0 0 0 0 0 0 0 GPRESSURE: 399 0 0 0 0 0 0 0 0 0 ENERGY: 399 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 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: 400 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 401 0 0 0 0 0 0 0 0 0 GPRESSURE: 401 0 0 0 0 0 0 0 0 0 ENERGY: 401 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 402 0 0 0 0 0 0 0 0 0 GPRESSURE: 402 0 0 0 0 0 0 0 0 0 ENERGY: 402 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 403 0 0 0 0 0 0 0 0 0 GPRESSURE: 403 0 0 0 0 0 0 0 0 0 ENERGY: 403 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 404 0 0 0 0 0 0 0 0 0 GPRESSURE: 404 0 0 0 0 0 0 0 0 0 ENERGY: 404 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 405 0 0 0 0 0 0 0 0 0 GPRESSURE: 405 0 0 0 0 0 0 0 0 0 ENERGY: 405 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 406 0 0 0 0 0 0 0 0 0 GPRESSURE: 406 0 0 0 0 0 0 0 0 0 ENERGY: 406 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 407 0 0 0 0 0 0 0 0 0 GPRESSURE: 407 0 0 0 0 0 0 0 0 0 ENERGY: 407 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 408 0 0 0 0 0 0 0 0 0 GPRESSURE: 408 0 0 0 0 0 0 0 0 0 ENERGY: 408 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 409 0 0 0 0 0 0 0 0 0 GPRESSURE: 409 0 0 0 0 0 0 0 0 0 ENERGY: 409 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 410 0 0 0 0 0 0 0 0 0 GPRESSURE: 410 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: 410 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 411 0 0 0 0 0 0 0 0 0 GPRESSURE: 411 0 0 0 0 0 0 0 0 0 ENERGY: 411 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 412 0 0 0 0 0 0 0 0 0 GPRESSURE: 412 0 0 0 0 0 0 0 0 0 ENERGY: 412 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 413 0 0 0 0 0 0 0 0 0 GPRESSURE: 413 0 0 0 0 0 0 0 0 0 ENERGY: 413 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 414 0 0 0 0 0 0 0 0 0 GPRESSURE: 414 0 0 0 0 0 0 0 0 0 ENERGY: 414 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 415 0 0 0 0 0 0 0 0 0 GPRESSURE: 415 0 0 0 0 0 0 0 0 0 ENERGY: 415 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 416 0 0 0 0 0 0 0 0 0 GPRESSURE: 416 0 0 0 0 0 0 0 0 0 ENERGY: 416 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 417 0 0 0 0 0 0 0 0 0 GPRESSURE: 417 0 0 0 0 0 0 0 0 0 ENERGY: 417 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 418 0 0 0 0 0 0 0 0 0 GPRESSURE: 418 0 0 0 0 0 0 0 0 0 ENERGY: 418 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 419 0 0 0 0 0 0 0 0 0 GPRESSURE: 419 0 0 0 0 0 0 0 0 0 ENERGY: 419 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 420 0 0 0 0 0 0 0 0 0 GPRESSURE: 420 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: 420 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 421 0 0 0 0 0 0 0 0 0 GPRESSURE: 421 0 0 0 0 0 0 0 0 0 ENERGY: 421 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 422 0 0 0 0 0 0 0 0 0 GPRESSURE: 422 0 0 0 0 0 0 0 0 0 ENERGY: 422 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 423 0 0 0 0 0 0 0 0 0 GPRESSURE: 423 0 0 0 0 0 0 0 0 0 ENERGY: 423 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 424 0 0 0 0 0 0 0 0 0 GPRESSURE: 424 0 0 0 0 0 0 0 0 0 ENERGY: 424 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 425 0 0 0 0 0 0 0 0 0 GPRESSURE: 425 0 0 0 0 0 0 0 0 0 ENERGY: 425 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 426 0 0 0 0 0 0 0 0 0 GPRESSURE: 426 0 0 0 0 0 0 0 0 0 ENERGY: 426 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 427 0 0 0 0 0 0 0 0 0 GPRESSURE: 427 0 0 0 0 0 0 0 0 0 ENERGY: 427 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 428 0 0 0 0 0 0 0 0 0 GPRESSURE: 428 0 0 0 0 0 0 0 0 0 ENERGY: 428 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 429 0 0 0 0 0 0 0 0 0 GPRESSURE: 429 0 0 0 0 0 0 0 0 0 ENERGY: 429 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 430 0 0 0 0 0 0 0 0 0 GPRESSURE: 430 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: 430 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 431 0 0 0 0 0 0 0 0 0 GPRESSURE: 431 0 0 0 0 0 0 0 0 0 ENERGY: 431 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 432 0 0 0 0 0 0 0 0 0 GPRESSURE: 432 0 0 0 0 0 0 0 0 0 ENERGY: 432 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 433 0 0 0 0 0 0 0 0 0 GPRESSURE: 433 0 0 0 0 0 0 0 0 0 ENERGY: 433 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 434 0 0 0 0 0 0 0 0 0 GPRESSURE: 434 0 0 0 0 0 0 0 0 0 ENERGY: 434 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 435 0 0 0 0 0 0 0 0 0 GPRESSURE: 435 0 0 0 0 0 0 0 0 0 ENERGY: 435 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 436 0 0 0 0 0 0 0 0 0 GPRESSURE: 436 0 0 0 0 0 0 0 0 0 ENERGY: 436 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 437 0 0 0 0 0 0 0 0 0 GPRESSURE: 437 0 0 0 0 0 0 0 0 0 ENERGY: 437 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 438 0 0 0 0 0 0 0 0 0 GPRESSURE: 438 0 0 0 0 0 0 0 0 0 ENERGY: 438 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 439 0 0 0 0 0 0 0 0 0 GPRESSURE: 439 0 0 0 0 0 0 0 0 0 ENERGY: 439 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 440 0 0 0 0 0 0 0 0 0 GPRESSURE: 440 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: 440 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 441 0 0 0 0 0 0 0 0 0 GPRESSURE: 441 0 0 0 0 0 0 0 0 0 ENERGY: 441 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 442 0 0 0 0 0 0 0 0 0 GPRESSURE: 442 0 0 0 0 0 0 0 0 0 ENERGY: 442 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 443 0 0 0 0 0 0 0 0 0 GPRESSURE: 443 0 0 0 0 0 0 0 0 0 ENERGY: 443 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 444 0 0 0 0 0 0 0 0 0 GPRESSURE: 444 0 0 0 0 0 0 0 0 0 ENERGY: 444 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 445 0 0 0 0 0 0 0 0 0 GPRESSURE: 445 0 0 0 0 0 0 0 0 0 ENERGY: 445 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 446 0 0 0 0 0 0 0 0 0 GPRESSURE: 446 0 0 0 0 0 0 0 0 0 ENERGY: 446 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 447 0 0 0 0 0 0 0 0 0 GPRESSURE: 447 0 0 0 0 0 0 0 0 0 ENERGY: 447 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 448 0 0 0 0 0 0 0 0 0 GPRESSURE: 448 0 0 0 0 0 0 0 0 0 ENERGY: 448 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 449 0 0 0 0 0 0 0 0 0 GPRESSURE: 449 0 0 0 0 0 0 0 0 0 ENERGY: 449 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 450 0 0 0 0 0 0 0 0 0 GPRESSURE: 450 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: 450 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 451 0 0 0 0 0 0 0 0 0 GPRESSURE: 451 0 0 0 0 0 0 0 0 0 ENERGY: 451 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 452 0 0 0 0 0 0 0 0 0 GPRESSURE: 452 0 0 0 0 0 0 0 0 0 ENERGY: 452 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 453 0 0 0 0 0 0 0 0 0 GPRESSURE: 453 0 0 0 0 0 0 0 0 0 ENERGY: 453 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 454 0 0 0 0 0 0 0 0 0 GPRESSURE: 454 0 0 0 0 0 0 0 0 0 ENERGY: 454 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 455 0 0 0 0 0 0 0 0 0 GPRESSURE: 455 0 0 0 0 0 0 0 0 0 ENERGY: 455 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 456 0 0 0 0 0 0 0 0 0 GPRESSURE: 456 0 0 0 0 0 0 0 0 0 ENERGY: 456 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 457 0 0 0 0 0 0 0 0 0 GPRESSURE: 457 0 0 0 0 0 0 0 0 0 ENERGY: 457 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 458 0 0 0 0 0 0 0 0 0 GPRESSURE: 458 0 0 0 0 0 0 0 0 0 ENERGY: 458 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 459 0 0 0 0 0 0 0 0 0 GPRESSURE: 459 0 0 0 0 0 0 0 0 0 ENERGY: 459 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 460 0 0 0 0 0 0 0 0 0 GPRESSURE: 460 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: 460 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 461 0 0 0 0 0 0 0 0 0 GPRESSURE: 461 0 0 0 0 0 0 0 0 0 ENERGY: 461 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 462 0 0 0 0 0 0 0 0 0 GPRESSURE: 462 0 0 0 0 0 0 0 0 0 ENERGY: 462 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 463 0 0 0 0 0 0 0 0 0 GPRESSURE: 463 0 0 0 0 0 0 0 0 0 ENERGY: 463 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 464 0 0 0 0 0 0 0 0 0 GPRESSURE: 464 0 0 0 0 0 0 0 0 0 ENERGY: 464 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 465 0 0 0 0 0 0 0 0 0 GPRESSURE: 465 0 0 0 0 0 0 0 0 0 ENERGY: 465 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 466 0 0 0 0 0 0 0 0 0 GPRESSURE: 466 0 0 0 0 0 0 0 0 0 ENERGY: 466 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 467 0 0 0 0 0 0 0 0 0 GPRESSURE: 467 0 0 0 0 0 0 0 0 0 ENERGY: 467 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 468 0 0 0 0 0 0 0 0 0 GPRESSURE: 468 0 0 0 0 0 0 0 0 0 ENERGY: 468 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 469 0 0 0 0 0 0 0 0 0 GPRESSURE: 469 0 0 0 0 0 0 0 0 0 ENERGY: 469 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 470 0 0 0 0 0 0 0 0 0 GPRESSURE: 470 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: 470 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 471 0 0 0 0 0 0 0 0 0 GPRESSURE: 471 0 0 0 0 0 0 0 0 0 ENERGY: 471 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 472 0 0 0 0 0 0 0 0 0 GPRESSURE: 472 0 0 0 0 0 0 0 0 0 ENERGY: 472 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 473 0 0 0 0 0 0 0 0 0 GPRESSURE: 473 0 0 0 0 0 0 0 0 0 ENERGY: 473 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 474 0 0 0 0 0 0 0 0 0 GPRESSURE: 474 0 0 0 0 0 0 0 0 0 ENERGY: 474 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 475 0 0 0 0 0 0 0 0 0 GPRESSURE: 475 0 0 0 0 0 0 0 0 0 ENERGY: 475 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 476 0 0 0 0 0 0 0 0 0 GPRESSURE: 476 0 0 0 0 0 0 0 0 0 ENERGY: 476 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 477 0 0 0 0 0 0 0 0 0 GPRESSURE: 477 0 0 0 0 0 0 0 0 0 ENERGY: 477 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 478 0 0 0 0 0 0 0 0 0 GPRESSURE: 478 0 0 0 0 0 0 0 0 0 ENERGY: 478 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 479 0 0 0 0 0 0 0 0 0 GPRESSURE: 479 0 0 0 0 0 0 0 0 0 ENERGY: 479 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 480 0 0 0 0 0 0 0 0 0 GPRESSURE: 480 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: 480 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 481 0 0 0 0 0 0 0 0 0 GPRESSURE: 481 0 0 0 0 0 0 0 0 0 ENERGY: 481 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 482 0 0 0 0 0 0 0 0 0 GPRESSURE: 482 0 0 0 0 0 0 0 0 0 ENERGY: 482 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 483 0 0 0 0 0 0 0 0 0 GPRESSURE: 483 0 0 0 0 0 0 0 0 0 ENERGY: 483 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 484 0 0 0 0 0 0 0 0 0 GPRESSURE: 484 0 0 0 0 0 0 0 0 0 ENERGY: 484 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 485 0 0 0 0 0 0 0 0 0 GPRESSURE: 485 0 0 0 0 0 0 0 0 0 ENERGY: 485 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 486 0 0 0 0 0 0 0 0 0 GPRESSURE: 486 0 0 0 0 0 0 0 0 0 ENERGY: 486 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 487 0 0 0 0 0 0 0 0 0 GPRESSURE: 487 0 0 0 0 0 0 0 0 0 ENERGY: 487 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 488 0 0 0 0 0 0 0 0 0 GPRESSURE: 488 0 0 0 0 0 0 0 0 0 ENERGY: 488 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 489 0 0 0 0 0 0 0 0 0 GPRESSURE: 489 0 0 0 0 0 0 0 0 0 ENERGY: 489 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 490 0 0 0 0 0 0 0 0 0 GPRESSURE: 490 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: 490 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 491 0 0 0 0 0 0 0 0 0 GPRESSURE: 491 0 0 0 0 0 0 0 0 0 ENERGY: 491 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 492 0 0 0 0 0 0 0 0 0 GPRESSURE: 492 0 0 0 0 0 0 0 0 0 ENERGY: 492 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 493 0 0 0 0 0 0 0 0 0 GPRESSURE: 493 0 0 0 0 0 0 0 0 0 ENERGY: 493 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 494 0 0 0 0 0 0 0 0 0 GPRESSURE: 494 0 0 0 0 0 0 0 0 0 ENERGY: 494 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 495 0 0 0 0 0 0 0 0 0 GPRESSURE: 495 0 0 0 0 0 0 0 0 0 ENERGY: 495 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 496 0 0 0 0 0 0 0 0 0 GPRESSURE: 496 0 0 0 0 0 0 0 0 0 ENERGY: 496 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 497 0 0 0 0 0 0 0 0 0 GPRESSURE: 497 0 0 0 0 0 0 0 0 0 ENERGY: 497 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 498 0 0 0 0 0 0 0 0 0 GPRESSURE: 498 0 0 0 0 0 0 0 0 0 ENERGY: 498 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 499 0 0 0 0 0 0 0 0 0 GPRESSURE: 499 0 0 0 0 0 0 0 0 0 ENERGY: 499 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. TIMING: 500 CPU: 1033.76, 2.06342/step Wall: 1034.07, 2.0638/step, 5.44614 hours remaining, 486.436111 MB of memory in use. PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 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: 500 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 501 0 0 0 0 0 0 0 0 0 GPRESSURE: 501 0 0 0 0 0 0 0 0 0 ENERGY: 501 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 502 0 0 0 0 0 0 0 0 0 GPRESSURE: 502 0 0 0 0 0 0 0 0 0 ENERGY: 502 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 503 0 0 0 0 0 0 0 0 0 GPRESSURE: 503 0 0 0 0 0 0 0 0 0 ENERGY: 503 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 504 0 0 0 0 0 0 0 0 0 GPRESSURE: 504 0 0 0 0 0 0 0 0 0 ENERGY: 504 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 505 0 0 0 0 0 0 0 0 0 GPRESSURE: 505 0 0 0 0 0 0 0 0 0 ENERGY: 505 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 506 0 0 0 0 0 0 0 0 0 GPRESSURE: 506 0 0 0 0 0 0 0 0 0 ENERGY: 506 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 507 0 0 0 0 0 0 0 0 0 GPRESSURE: 507 0 0 0 0 0 0 0 0 0 ENERGY: 507 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 508 0 0 0 0 0 0 0 0 0 GPRESSURE: 508 0 0 0 0 0 0 0 0 0 ENERGY: 508 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 509 0 0 0 0 0 0 0 0 0 GPRESSURE: 509 0 0 0 0 0 0 0 0 0 ENERGY: 509 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 510 0 0 0 0 0 0 0 0 0 GPRESSURE: 510 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: 510 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 511 0 0 0 0 0 0 0 0 0 GPRESSURE: 511 0 0 0 0 0 0 0 0 0 ENERGY: 511 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 512 0 0 0 0 0 0 0 0 0 GPRESSURE: 512 0 0 0 0 0 0 0 0 0 ENERGY: 512 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 513 0 0 0 0 0 0 0 0 0 GPRESSURE: 513 0 0 0 0 0 0 0 0 0 ENERGY: 513 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 514 0 0 0 0 0 0 0 0 0 GPRESSURE: 514 0 0 0 0 0 0 0 0 0 ENERGY: 514 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 515 0 0 0 0 0 0 0 0 0 GPRESSURE: 515 0 0 0 0 0 0 0 0 0 ENERGY: 515 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 516 0 0 0 0 0 0 0 0 0 GPRESSURE: 516 0 0 0 0 0 0 0 0 0 ENERGY: 516 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 517 0 0 0 0 0 0 0 0 0 GPRESSURE: 517 0 0 0 0 0 0 0 0 0 ENERGY: 517 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 518 0 0 0 0 0 0 0 0 0 GPRESSURE: 518 0 0 0 0 0 0 0 0 0 ENERGY: 518 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 519 0 0 0 0 0 0 0 0 0 GPRESSURE: 519 0 0 0 0 0 0 0 0 0 ENERGY: 519 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 520 0 0 0 0 0 0 0 0 0 GPRESSURE: 520 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: 520 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 521 0 0 0 0 0 0 0 0 0 GPRESSURE: 521 0 0 0 0 0 0 0 0 0 ENERGY: 521 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 522 0 0 0 0 0 0 0 0 0 GPRESSURE: 522 0 0 0 0 0 0 0 0 0 ENERGY: 522 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 523 0 0 0 0 0 0 0 0 0 GPRESSURE: 523 0 0 0 0 0 0 0 0 0 ENERGY: 523 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 524 0 0 0 0 0 0 0 0 0 GPRESSURE: 524 0 0 0 0 0 0 0 0 0 ENERGY: 524 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 525 0 0 0 0 0 0 0 0 0 GPRESSURE: 525 0 0 0 0 0 0 0 0 0 ENERGY: 525 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 526 0 0 0 0 0 0 0 0 0 GPRESSURE: 526 0 0 0 0 0 0 0 0 0 ENERGY: 526 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 527 0 0 0 0 0 0 0 0 0 GPRESSURE: 527 0 0 0 0 0 0 0 0 0 ENERGY: 527 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 528 0 0 0 0 0 0 0 0 0 GPRESSURE: 528 0 0 0 0 0 0 0 0 0 ENERGY: 528 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 529 0 0 0 0 0 0 0 0 0 GPRESSURE: 529 0 0 0 0 0 0 0 0 0 ENERGY: 529 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 530 0 0 0 0 0 0 0 0 0 GPRESSURE: 530 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: 530 6793251.3965 912231.0442 149641.2358 20718.9663 -2331174.4064 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000