LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000467062 secs Reading potential file ./SM_168413969663_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_168413969663_000-files/b'Ni.meam' with DATE: 2007-06-11 Initial system volume: 43614.2078449095 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.208 43614.208 3711.0455 3711.0455 1000 -17485.853 -17485.853 -17638.34 -17638.34 294.99658 294.99658 43916.26 43916.26 2607.2447 2607.2447 Loop time of 66.1662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.379 hours/ns, 15.113 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.829 | 65.829 | 65.829 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059952 | 0.059952 | 0.059952 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25761 | 0.25761 | 0.25761 | 0.0 | 0.39 Other | | 0.02001 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17485.853 -17485.853 -17638.34 -17638.34 294.99658 294.99658 43916.26 43916.26 2607.2447 2607.2447 2000 -17491.43 -17491.43 -17642.065 -17642.065 291.41371 291.41371 43945.206 43945.206 1060.2467 1060.2467 Loop time of 68.8139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.115 hours/ns, 14.532 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.415 | 68.415 | 68.415 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14047 | 0.14047 | 0.14047 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23811 | 0.23811 | 0.23811 | 0.0 | 0.35 Other | | 0.01992 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157486 ave 157486 max 157486 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314972 ave 314972 max 314972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314972 Ave neighs/atom = 78.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17470.471 -17470.471 -17630.489 -17630.489 309.56513 309.56513 44004.885 44004.885 -623.225 -623.225 3000 -17477.346 -17477.346 -17640.329 -17640.329 315.30329 315.30329 44014.537 44014.537 -1130.5507 -1130.5507 Loop time of 70.5092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.225 ns/day, 19.586 hours/ns, 14.183 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.2 | 70.2 | 70.2 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070071 | 0.070071 | 0.070071 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.19906 | 0.19906 | 0.19906 | 0.0 | 0.28 Other | | 0.04006 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157452 ave 157452 max 157452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314904 ave 314904 max 314904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314904 Ave neighs/atom = 78.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17477.346 -17477.346 -17640.329 -17640.329 315.30329 315.30329 44014.537 44014.537 -1130.5507 -1130.5507 4000 -17468.987 -17468.987 -17634.025 -17634.025 319.27647 319.27647 44012.452 44012.452 -967.17642 -967.17642 Loop time of 68.5304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.036 hours/ns, 14.592 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.08 | 68.08 | 68.08 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 0.15 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.32914 | 0.32914 | 0.32914 | 0.0 | 0.48 Other | | 0.02028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157298 ave 157298 max 157298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314596 ave 314596 max 314596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314596 Ave neighs/atom = 78.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17468.987 -17468.987 -17634.025 -17634.025 319.27647 319.27647 44012.452 44012.452 -967.17642 -967.17642 5000 -17474.562 -17474.562 -17637.887 -17637.887 315.96316 315.96316 43952.995 43952.995 1169.1473 1169.1473 Loop time of 72.6098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.169 hours/ns, 13.772 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.276 | 72.276 | 72.276 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08135 | 0.08135 | 0.08135 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23178 | 0.23178 | 0.23178 | 0.0 | 0.32 Other | | 0.02036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157449 ave 157449 max 157449 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314898 ave 314898 max 314898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314898 Ave neighs/atom = 78.7245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 309.846592667232, Press = 760.422790022433 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17474.562 -17474.562 -17637.887 -17637.887 315.96316 315.96316 43952.995 43952.995 1169.1473 1169.1473 6000 -17474.861 -17474.861 -17635.439 -17635.439 310.64951 310.64951 43954.363 43954.363 1400.9984 1400.9984 Loop time of 70.1358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.482 hours/ns, 14.258 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.721 | 69.721 | 69.721 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080306 | 0.080306 | 0.080306 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31437 | 0.31437 | 0.31437 | 0.0 | 0.45 Other | | 0.02027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157556 ave 157556 max 157556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315112 ave 315112 max 315112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315112 Ave neighs/atom = 78.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.33828477581, Press = 24.7613114242199 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17474.861 -17474.861 -17635.439 -17635.439 310.64951 310.64951 43954.363 43954.363 1400.9984 1400.9984 7000 -17469.375 -17469.375 -17634.158 -17634.158 318.7842 318.7842 43977.787 43977.787 530.86943 530.86943 Loop time of 69.7439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.239 ns/day, 19.373 hours/ns, 14.338 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.44 | 69.44 | 69.44 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040034 | 0.040034 | 0.040034 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24314 | 0.24314 | 0.24314 | 0.0 | 0.35 Other | | 0.02017 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157543 ave 157543 max 157543 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315086 ave 315086 max 315086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315086 Ave neighs/atom = 78.7715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158844108677, Press = -3.15519445355639 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17469.375 -17469.375 -17634.158 -17634.158 318.7842 318.7842 43977.787 43977.787 530.86943 530.86943 8000 -17473.343 -17473.343 -17636.396 -17636.396 315.43745 315.43745 44032.896 44032.896 -1736.0504 -1736.0504 Loop time of 62.9894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.372 ns/day, 17.497 hours/ns, 15.876 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.615 | 62.615 | 62.615 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060472 | 0.060472 | 0.060472 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27311 | 0.27311 | 0.27311 | 0.0 | 0.43 Other | | 0.04049 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157489 ave 157489 max 157489 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314978 ave 314978 max 314978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314978 Ave neighs/atom = 78.7445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.010528551465, Press = -6.82586231475373 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17473.343 -17473.343 -17636.396 -17636.396 315.43745 315.43745 44032.896 44032.896 -1736.0504 -1736.0504 9000 -17472.191 -17472.191 -17630.483 -17630.483 306.22659 306.22659 44066.533 44066.533 -2702.5972 -2702.5972 Loop time of 72.1619 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.045 hours/ns, 13.858 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.678 | 71.678 | 71.678 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060338 | 0.060338 | 0.060338 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36319 | 0.36319 | 0.36319 | 0.0 | 0.50 Other | | 0.0602 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157339 ave 157339 max 157339 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314678 ave 314678 max 314678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314678 Ave neighs/atom = 78.6695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.248898436321, Press = 12.6629895595982 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17472.191 -17472.191 -17630.483 -17630.483 306.22659 306.22659 44066.533 44066.533 -2702.5972 -2702.5972 10000 -17472.283 -17472.283 -17633.614 -17633.614 312.10597 312.10597 43988.103 43988.103 15.285371 15.285371 Loop time of 63.666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.302 | 63.302 | 63.302 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059943 | 0.059943 | 0.059943 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28383 | 0.28383 | 0.28383 | 0.0 | 0.45 Other | | 0.0199 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157354 ave 157354 max 157354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314708 ave 314708 max 314708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314708 Ave neighs/atom = 78.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.223292257738, Press = 15.6011942349316 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17472.283 -17472.283 -17633.614 -17633.614 312.10597 312.10597 43988.103 43988.103 15.285371 15.285371 11000 -17468.788 -17468.788 -17633.9 -17633.9 319.42012 319.42012 43978.184 43978.184 571.39555 571.39555 Loop time of 63.7272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.302 | 63.302 | 63.302 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080554 | 0.080554 | 0.080554 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32439 | 0.32439 | 0.32439 | 0.0 | 0.51 Other | | 0.02014 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157448 ave 157448 max 157448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314896 ave 314896 max 314896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314896 Ave neighs/atom = 78.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.115314171533, Press = 7.57973456849818 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17468.788 -17468.788 -17633.9 -17633.9 319.42012 319.42012 43978.184 43978.184 571.39555 571.39555 12000 -17475.273 -17475.273 -17635.008 -17635.008 309.0178 309.0178 43966.503 43966.503 806.93508 806.93508 Loop time of 61.8684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.186 hours/ns, 16.163 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.494 | 61.494 | 61.494 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093192 | 0.093192 | 0.093192 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.22116 | 0.22116 | 0.22116 | 0.0 | 0.36 Other | | 0.06016 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157518 ave 157518 max 157518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315036 ave 315036 max 315036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315036 Ave neighs/atom = 78.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.309526444488, Press = 4.85995590105506 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17475.273 -17475.273 -17635.008 -17635.008 309.0178 309.0178 43966.503 43966.503 806.93508 806.93508 13000 -17468.97 -17468.97 -17634.198 -17634.198 319.64619 319.64619 43971.823 43971.823 647.29465 647.29465 Loop time of 60.9625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.934 hours/ns, 16.404 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.556 | 60.556 | 60.556 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090611 | 0.090611 | 0.090611 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29493 | 0.29493 | 0.29493 | 0.0 | 0.48 Other | | 0.02073 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157470 ave 157470 max 157470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314940 ave 314940 max 314940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314940 Ave neighs/atom = 78.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380762112939, Press = 0.593088602184194 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17468.97 -17468.97 -17634.198 -17634.198 319.64619 319.64619 43971.823 43971.823 647.29465 647.29465 14000 -17475.289 -17475.289 -17636.82 -17636.82 312.49299 312.49299 44003.41 44003.41 -812.15986 -812.15986 Loop time of 65.8543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.293 hours/ns, 15.185 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.413 | 65.413 | 65.413 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075749 | 0.075749 | 0.075749 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34459 | 0.34459 | 0.34459 | 0.0 | 0.52 Other | | 0.02056 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1574960 ave 157540 max 157540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315080 ave 315080 max 315080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315080 Ave neighs/atom = 78.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.275004678898, Press = -5.31609107055362 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17457.9 -17457.9 -17627.004 -17627.004 327.14325 327.14325 43919.85 43919.85 3200.935 3200.935 15000 -17452.731 -17452.731 -17628.017 -17628.017 339.10395 339.10395 44034.212 44034.212 -1234.0661 -1234.0661 Loop time of 68.4794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.262 ns/day, 19.022 hours/ns, 14.603 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.135 | 68.135 | 68.135 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080166 | 0.080166 | 0.080166 | 0.0 | 0.12 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.22405 | 0.22405 | 0.22405 | 0.0 | 0.33 Other | | 0.04032 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157651 ave 157651 max 157651 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315302 ave 315302 max 315302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315302 Ave neighs/atom = 78.8255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.261151115548, Press = 0.894524978268923 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17452.731 -17452.731 -17628.017 -17628.017 339.10395 339.10395 44034.212 44034.212 -1234.0661 -1234.0661 16000 -17460.754 -17460.754 -17631.586 -17631.586 330.48629 330.48629 43988.029 43988.029 185.71505 185.71505 Loop time of 67.4762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.743 hours/ns, 14.820 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.099 | 67.099 | 67.099 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0641 | 0.0641 | 0.0641 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27272 | 0.27272 | 0.27272 | 0.0 | 0.40 Other | | 0.04035 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157475 ave 157475 max 157475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314950 ave 314950 max 314950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314950 Ave neighs/atom = 78.7375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.115503043667, Press = 4.5860518538184 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17460.754 -17460.754 -17631.586 -17631.586 330.48629 330.48629 43988.029 43988.029 185.71505 185.71505 17000 -17454.332 -17454.332 -17628.904 -17628.904 337.72251 337.72251 43974.18 43974.18 1049.3197 1049.3197 Loop time of 69.0598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.183 hours/ns, 14.480 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.741 | 68.741 | 68.741 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060032 | 0.060032 | 0.060032 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22323 | 0.22323 | 0.22323 | 0.0 | 0.32 Other | | 0.03581 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157469 ave 157469 max 157469 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314938 ave 314938 max 314938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314938 Ave neighs/atom = 78.7345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972067163234, Press = -0.692735935196084 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17454.332 -17454.332 -17628.904 -17628.904 337.72251 337.72251 43974.18 43974.18 1049.3197 1049.3197 18000 -17451.304 -17451.304 -17623.904 -17623.904 333.90729 333.90729 44084.459 44084.459 -3083.7568 -3083.7568 Loop time of 68.7986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.111 hours/ns, 14.535 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.473 | 68.473 | 68.473 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060988 | 0.060988 | 0.060988 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22418 | 0.22418 | 0.22418 | 0.0 | 0.33 Other | | 0.04033 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157548 ave 157548 max 157548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315096 ave 315096 max 315096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315096 Ave neighs/atom = 78.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.010671766897, Press = 1.55633689723193 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17451.304 -17451.304 -17623.904 -17623.904 333.90729 333.90729 44084.459 44084.459 -3083.7568 -3083.7568 19000 -17455.545 -17455.545 -17626.389 -17626.389 330.51 330.51 43939.593 43939.593 2498.3177 2498.3177 Loop time of 76.1104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.142 hours/ns, 13.139 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.696 | 75.696 | 75.696 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10023 | 0.10023 | 0.10023 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29384 | 0.29384 | 0.29384 | 0.0 | 0.39 Other | | 0.02002 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157452 ave 157452 max 157452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314904 ave 314904 max 314904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314904 Ave neighs/atom = 78.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.05148283918, Press = 5.09915271622978 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17455.545 -17455.545 -17626.389 -17626.389 330.51 330.51 43939.593 43939.593 2498.3177 2498.3177 20000 -17457.104 -17457.104 -17628.97 -17628.97 332.48796 332.48796 44017.742 44017.742 -654.45841 -654.45841 Loop time of 78.5529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.820 hours/ns, 12.730 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.064 | 78.064 | 78.064 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34333 | 0.34333 | 0.34333 | 0.0 | 0.44 Other | | 0.02038 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157601 ave 157601 max 157601 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315202 ave 315202 max 315202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315202 Ave neighs/atom = 78.8005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.139655574727, Press = -0.875709646716122 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17457.104 -17457.104 -17628.97 -17628.97 332.48796 332.48796 44017.742 44017.742 -654.45841 -654.45841 21000 -17452.642 -17452.642 -17627.33 -17627.33 337.94684 337.94684 44014.751 44014.751 -552.81926 -552.81926 Loop time of 65.7735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.270 hours/ns, 15.204 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.451 | 65.451 | 65.451 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040144 | 0.040144 | 0.040144 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26264 | 0.26264 | 0.26264 | 0.0 | 0.40 Other | | 0.02021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157496 ave 157496 max 157496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314992 ave 314992 max 314992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314992 Ave neighs/atom = 78.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.061433074296, Press = 3.19866633199717 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17452.642 -17452.642 -17627.33 -17627.33 337.94684 337.94684 44014.751 44014.751 -552.81926 -552.81926 22000 -17447.949 -17447.949 -17624.848 -17624.848 342.22295 342.22295 43969.311 43969.311 1471.1194 1471.1194 Loop time of 58.1749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.485 ns/day, 16.160 hours/ns, 17.190 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.889 | 57.889 | 57.889 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063409 | 0.063409 | 0.063409 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20119 | 0.20119 | 0.20119 | 0.0 | 0.35 Other | | 0.02151 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157559 ave 157559 max 157559 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315118 ave 315118 max 315118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315118 Ave neighs/atom = 78.7795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.102065450711, Press = 1.31705254511523 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17447.949 -17447.949 -17624.848 -17624.848 342.22295 342.22295 43969.311 43969.311 1471.1194 1471.1194 23000 -17455.143 -17455.143 -17628.161 -17628.161 334.71559 334.71559 44046.39 44046.39 -1786.1323 -1786.1323 Loop time of 56.4535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.682 hours/ns, 17.714 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.186 | 56.186 | 56.186 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044305 | 0.044305 | 0.044305 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20281 | 0.20281 | 0.20281 | 0.0 | 0.36 Other | | 0.02022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157599 ave 157599 max 157599 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315198 ave 315198 max 315198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315198 Ave neighs/atom = 78.7995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.232488681979, Press = -2.40761542133336 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17455.143 -17455.143 -17628.161 -17628.161 334.71559 334.71559 44046.39 44046.39 -1786.1323 -1786.1323 24000 -17453.18 -17453.18 -17625.877 -17625.877 334.09363 334.09363 44011.237 44011.237 -281.95084 -281.95084 Loop time of 57.7347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.037 hours/ns, 17.321 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPiming breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.23 | 57.23 | 57.23 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040603 | 0.040603 | 0.040603 | 0.0 | 0.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26321 | 0.26321 | 0.26321 | 0.0 | 0.46 Other | | 0.03018 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157475 ave 157475 max 157475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314950 ave 314950 max 314950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314950 Ave neighs/atom = 78.7375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.207111326281, Press = 1.49223628471288 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17476.075 -17476.075 -17635.059 -17635.059 307.56623 307.56623 43956.512 43956.512 1118.0789 1118.0789 25000 -17470.175 -17470.175 -17632.266 -17632.266 313.57514 313.57514 43986.029 43986.029 122.39187 122.39187 Loop time of 57.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.030 hours/ns, 17.329 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.464 | 57.464 | 57.464 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040257 | 0.040257 | 0.040257 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18205 | 0.18205 | 0.18205 | 0.0 | 0.32 Other | | 0.0202 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157475 ave 157475 max 157475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314950 ave 314950 max 314950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314950 Ave neighs/atom = 78.7375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.108751596632, Press = -0.418220792889968 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17470.175 -17470.175 -17632.266 -17632.266 313.57514 313.57514 43986.029 43986.029 122.39187 122.39187 26000 -17470.003 -17470.003 -17633.159 -17633.159 315.6372 315.6372 44036.751 44036.751 -1690.895 -1690.895 Loop time of 53.9386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.983 hours/ns, 18.540 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.675 | 53.675 | 53.675 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060589 | 0.060589 | 0.060589 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18249 | 0.18249 | 0.18249 | 0.0 | 0.34 Other | | 0.02025 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157451 157328 max 157328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314656 ave 314656 max 314656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314656 Ave neighs/atom = 78.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793229769044, Press = 2.93232302529933 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17508.775 -17508.775 -17649.77 -17649.77 272.76395 272.76395 43957.553 43957.553 -22.726189 -22.726189 27000 -17510.667 -17510.667 -17653.464 -17653.464 276.24949 276.24949 43988.865 43988.865 -1408.0019 -1408.0019 Loop time of 59.5675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.547 hours/ns, 16.788 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.105 | 59.105 | 59.105 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060757 | 0.060757 | 0.060757 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36178 | 0.36178 | 0.36178 | 0.0 | 0.61 Other | | 0.04025 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157300 ave 157300 max 157300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314600 ave 314600 max 314600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314600 Ave neighs/atom = 78.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805263704475, Press = 0.764492706518922 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17510.667 -17510.667 -17653.464 -17653.464 276.24949 276.24949 43988.865 43988.865 -1408.0019 -1408.0019 28000 -17512.833 -17512.833 -17652.983 -17652.983 271.12941 271.12941 43923.934 43923.934 1057.5038 1057.5038 Loop time of 64.602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.945 hours/ns, 15.479 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.267 | 64.267 | 64.267 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19343 | 0.19343 | 0.19343 | 0.0 | 0.30 Other | | 0.04027 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157252 ave 157252 max 157252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314504 ave 314504 max 314504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314504 Ave neighs/atom = 78.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815103981238, Press = -0.021164800642877 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17512.833 -17512.833 -17652.983 -17652.983 271.12941 271.12941 43923.934 43923.934 1057.5038 1057.5038 29000 -17513.218 -17513.218 -17654.627 -17654.627 273.56627 273.56627 43899.936 43899.936 2058.4916 2058.4916 Loop time of 61.3937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.054 hours/ns, 16.288 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.078 | 61.078 | 61.078 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040888 | 0.040888 | 0.040888 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2344 | 0.2344 | 0.2344 | 0.0 | 0.38 Other | | 0.04013 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157351 ave 157351 max 157351 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314702 ave 314702 max 314702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314702 Ave neighs/atom = 78.6755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912052203138, Press = 2.46069031619958 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17513.218 -17513.218 -17654.627 -17654.627 273.56627 273.56627 43899.936 43899.936 2058.4916 2058.4916 30000 -17511.094 -17511.094 -17652.913 -17652.913 274.35888 274.35888 43976.14 43976.14 -881.40932 -881.40932 Loop time of 67.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.697 hours/ns, 14.857 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.966 | 66.966 | 66.966 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060303 | 0.060303 | 0.060303 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24364 | 0.24364 | 0.24364 | 0.0 | 0.36 Other | | 0.04008 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157384 ave 157384 max 157384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314768 ave 314768 max 314768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314768 Ave neighs/atom = 78.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92031012254, Press = 4.17347366124416 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17511.094 -17511.094 -17652.913 -17652.913 274.35888 274.35888 43976.14 43976.14 -881.40932 -881.40932 31000 -17514.796 -17514.796 -17650.639 -17650.639 262.79764 262.79764 43974.891 43974.891 -884.60629 -884.60629 Loop time of 63.8322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.731 hours/ns, 15.666 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.411 | 63.411 | 63.411 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079079 | 0.079079 | 0.079079 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3024 | 0.3024 | 0.3024 | 0.0 | 0.47 Other | | 0.0402 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157299 ave 157299 max 157299 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314598 ave 314598 max 314598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314598 Ave neighs/atom = 78.6495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.83250264548, Press = 0.83362955404697 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17514.796 -17514.796 -17650.639 -17650.639 262.79764 262.79764 43974.891 43974.891 -884.60629 -884.60629 32000 -17512.576 -17512.576 -17653.381 -17653.381 272.3958 272.3958 43936.371 43936.371 729.89583 729.89583 Loop time of 64.7401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.983 hours/ns, 15.446 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.335 | 64.335 | 64.335 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10037 | 0.10037 | 0.10037 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26437 | 0.26437 | 0.26437 | 0.0 | 0.41 Other | | 0.04026 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157341 ave 157341 max 157341 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314682 ave 314682 max 314682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314682 Ave neighs/atom = 78.6705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84887058634, Press = 0.79174457038615 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17512.576 -17512.576 -17653.381 -17653.381 272.3958 272.3958 43936.371 43936.371 729.89583 729.89583 33000 -17509.618 -17509.618 -17651.922 -17651.922 275.29522 275.29522 43936.262 43936.262 788.01241 788.01241 Loop time of 64.7656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.990 hours/ns, 15.440 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.461 | 64.461 | 64.461 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040619 | 0.040619 | 0.040619 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24349 | 0.24349 | 0.24349 | 0.0 | 0.38 Other | | 0.0202 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157354 ave 157354 max 157354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314708 ave 314708 max 314708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314708 Ave neighs/atom = 78.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897790938482, Press = 2.04475644801654 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17509.618 -17509.618 -17651.922 -17651.922 275.29522 275.29522 43936.262 43936.262 788.01241 788.01241 34000 -17510.809 -17510.809 -17652.305 -17652.305 273.7338 273.7338 43978.775 43978.775 -974.30134 -974.30134 Loop time of 60.105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.696 hours/ns, 16.638 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.779 | 59.779 | 59.779 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040597 | 0.040597 | 0.040597 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2646 | 0.2646 | 0.2646 | 0.0 | 0.44 Other | | 0.02027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157353 ave 157353 max 157353 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314706 ave 314706 max 314706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314706 Ave neighs/atom = 78.6765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900538349552, Press = 2.6783243659131 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17510.809 -17510.809 -17652.305 -17652.305 273.7338 273.7338 43978.775 43978.775 -974.30134 -974.30134 35000 -17516.955 -17516.955 -17654.851 -17654.851 266.77016 266.77016 44027.228 44027.228 -3174.6587 -3174.6587 Loop time of 53.6066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.891 hours/ns, 18.654 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.282 | 53.282 | 53.282 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080795 | 0.080795 | 0.080795 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22347 | 0.22347 | 0.22347 | 0.0 | 0.42 Other | | 0.0202 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157264 ave 157264 max 157264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314528 ave 314528 max 314528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314528 Ave neighs/atom = 78.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857071220051, Press = 0.0936865641286677 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17516.955 -17516.955 -17654.851 -17654.851 266.77016 266.77016 44027.228 44027.228 -3174.6587 -3174.6587 36000 -17509.89 -17509.89 -17652.33 -17652.33 275.55985 275.55985 43946.106 43946.106 340.46674 340.46674 Loop time of 65.2831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.134 hours/ns, 15.318 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.957 | 64.957 | 64.957 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040797 | 0.040797 | 0.040797 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26507 | 0.26507 | 0.26507 | 0.0 | 0.41 Other | | 0.01991 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157163 ave 157163 max 157163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314326 ave 314326 max 314326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314326 Ave neighs/atom = 78.5815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.845183251105, Press = -0.275401932191064 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17509.89 -17509.89 -17652.33 -17652.33 275.55985 275.55985 43946.106 43946.106 340.46674 340.46674 37000 -17506.111 -17506.111 -17651.271 -17651.271 280.82127 280.82127 43913.73 43913.73 1757.9986 1757.9986 Loop time of 78.0679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.686 hours/ns, 12.809 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.605 | 77.605 | 77.605 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059624 | 0.059624 | 0.059624 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3635 | 0.3635 | 0.3635 | 0.0 | 0.47 Other | | 0.03989 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157337 ave 157337 max 157337 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314674 ave 314674 max 314674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314674 Ave neighs/atom = 78.6685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878272681849, Press = 1.55882869339261 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17506.111 -17506.111 -17651.271 -17651.271 280.82127 280.82127 43913.73 43913.73 1757.9986 1757.9986 38000 -17513.042 -17513.042 -17654.575 -17654.575 273.80548 273.80548 43951.362 43951.362 -28.614745 -28.614745 Loop time of 80.5241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.368 hours/ns, 12.419 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.001 | 80.001 | 80.001 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3831 | 0.3831 | 0.3831 | 0.0 | 0.48 Other | | 0.01972 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157309 ave 157309 max 157309 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314618 ave 314618 max 314618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314618 Ave neighs/atom = 78.6545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922955176756, Press = 2.31566046288805 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17513.042 -17513.042 -17654.575 -17654.575 273.80548 273.80548 43951.362 43951.362 -28.614745 -28.614745 39000 -17508.424 -17508.424 -17650.715 -17650.715 275.27219 275.27219 43993.272 43993.272 -1590.0792 -1590.0792 Loop time of 77.3129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.476 hours/ns, 12.934 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.891 | 76.891 | 76.891 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059041 | 0.059041 | 0.059041 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34333 | 0.34333 | 0.34333 | 0.0 | 0.44 Other | | 0.01986 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157283 ave 157283 max 157283 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314566 ave 314566 max 314566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314566 Ave neighs/atom = 78.6415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.978647362663, Press = 0.791595203750267 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17508.424 -17508.424 -17650.715 -17650.715 275.27219 275.27219 43993.272 43993.272 -1590.0792 -1590.0792 40000 -17511.963 -17511.963 -17650.777 -17650.777 268.54522 268.54522 43943.123 43943.123 454.65391 454.65391 Loop time of 74.6436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.734 hours/ns, 13.397 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.264 | 74.264 | 74.264 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039511 | 0.039511 | 0.039511 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32054 | 0.32054 | 0.32054 | 0.0 | 0.43 Other | | 0.01997 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157294 ave 157294 max 157294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314588 ave 314588 max 314588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314588 Ave neighs/atom = 78.647 Neighbor list builds = 0 Dangerous builds = 0 43952.7183202462 LAMMPS calculation completed