LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 Created orthogonal box = (0 0 0) to (56.3443 56.3443 56.3443) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000870943 secs Initial system volume: 178875.026769171 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 = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -334.97057 -334.97057 -465.82667 -465.82667 253.15 253.15 178875.03 178875.03 781.38129 781.38129 1000 -188.95822 -188.95822 -310.91422 -310.91422 235.93215 235.93215 232288.8 232288.8 889.9419 889.9419 Loop time of 59.4767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.521 hours/ns, 16.813 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.215 | 58.215 | 58.215 | 0.0 | 97.88 Neigh | 0.84134 | 0.84134 | 0.84134 | 0.0 | 1.41 Comm | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.19 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.28142 | 0.28142 | 0.28142 | 0.0 | 0.47 Other | | 0.02806 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10864 ave 10864 max 10864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32669e+06 ave 1.32669e+06 max 1.32669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326692 Ave neighs/atom = 331.673 Neighbor list builds = 11 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -188.95822 -188.95822 -310.91422 -310.91422 235.93215 235.93215 232288.8 232288.8 889.9419 889.9419 2000 -108.61456 -108.61456 -240.96934 -240.96934 256.0493 256.0493 292349.18 292349.18 392.57711 392.57711 Loop time of 53.9891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 14.997 hours/ns, 18.522 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.395 | 52.395 | 52.395 | 0.0 | 97.05 Neigh | 1.026 | 1.026 | 1.026 | 0.0 | 1.90 Comm | 0.13548 | 0.13548 | 0.13548 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.38839 | 0.38839 | 0.38839 | 0.0 | 0.72 Other | | 0.0445 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9557 ave 9557 max 9557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.02963e+06 ave 1.02963e+06 max 1.02963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1029632 Ave neighs/atom = 257.40Neighbor list builds = 13 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -91.206626 -91.206626 -232.19717 -232.19717 272.75577 272.75577 299168.52 299168.52 470.78761 470.78761 3000 -55.750871 -55.750871 -195.71709 -195.71709 270.77414 270.77414 352987.11 352987.11 285.82694 285.82694 Loop time of 42.6284 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.841 hours/ns, 23.459 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.467 | 41.467 | 41.467 | 0.0 | 97.28 Neigh | 0.65712 | 0.65712 | 0.65712 | 0.0 | 1.54 Comm | 0.095039 | 0.095039 | 0.095039 | 0.0 | 0.22 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.36598 | 0.36598 | 0.36598 | 0.0 | 0.86 Other | | 0.04337 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8782 ave 8782 max 8782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 857732 ave 857732 max 857732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 857732 Ave neighs/atom = 214.433 Neighbor list builds = 11 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -55.750871 -55.750871 -195.71709 -195.71709 270.77414 270.77414 352987.11 352987.11 285.82694 285.82694 4000 -26.828429 -26.828429 -170.08619 -170.08619 277.14186 277.14186 406114.8 406114.8 207.12107 207.12107 Loop time of 35.1908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.455 ns/day, 9.775 hours/ns, 28.417 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.049 | 34.049 | 34.049 | 0.0 | 96.76 Neigh | 0.62707 | 0.62707 | 0.62707 | 0.0 | 1.78 Comm | 0.16489 | 0.16489 | 0.16489 | 0.0 | 0.47 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.3056 | 0.3056 | 0.3056 | 0.0 | 0.87 Other | | 0.04402 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8305 ave 8305 max 8305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 744188 ave 744188 max 744188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744188 Ave neighs/atom = 186.047 Neighbor list builds = 11 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -26.828429 -26.828429 -170.08619 -170.08619 277.14186 277.14186 406114.8 406114.8 207.12107 207.12107 5000 -9.1571844 -9.1571844 -150.6758 -150.6758 273.77737 273.77737 462514.11 462514.11 170.54704 170.54704 Loop time of 33.0486 on 1 procs for 1000 steps with 4000 atoms Performance: 2.614 ns/day, 9.180 hours/ns, 30.258 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.321 | 29.321 | 29.321 | 0.0 | 97.12 Neigh | 0.40903 | 0.40903 | 0.40903 | 0.0 | 1.35 Comm | 0.089432 | 0.089432 | 0.089432 | 0.0 | 0.30 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.31814 | 0.31814 | 0.31814 | 0.0 | 1.05 Other | | 0.05221 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8112 ave 8112 max 8112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697542 ave 697542 max 697542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697542 Ave neighs/atom = 174.386 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 252.137531158756, Press = 124.491248966985 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -33.099873 -33.099873 -162.73832 -162.73832 250.79437 250.79437 431732.52 431732.52 130.80375 130.80375 6000 -11.902642 -11.902642 -145.2016 -145.2016 257.87588 257.87588 485234.02 485234.02 127.63316 127.63316 Loop time of 32.2919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.970 hours/ns, 30.968 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 | 31.29 | 31.29 | 31.29 | 0.0 | 96.90 Neigh | 0.48217 | 0.48217 | 0.48217 | 0.0 | 1.49 Comm | 0.16313 | 0.16313 | 0.16313 | 0.0 | 0.51 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.33196 | 0.33196 | 0.33196 | 0.0 | 1.03 Other | | 0.02507 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7714 ave 7714 max 7714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623752 ave 623752 max 623752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623752 Ave neighs/atom = 155.938 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 252.924857170998, Press = 132.359803292247 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11.902642 -11.902642 -145.2016 -145.2016 257.87588 257.87588 485234.02 485234.02 127.63316 127.63316 7000 -2.3645273 -2.3645273 -130.8815 -130.8815 248.62479 248.62479 542515.2 542515.2 103.53044 103.53044 Loop time of 34.9289 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.702 hours/ns, 28.630 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.714 | 33.714 | 33.714 | 0.0 | 96.52 Neigh | 0.52433 | 0.52433 | 0.52433 | 0.0 | 1.50 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 0.29 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.50663 | 0.50663 | 0.50663 | 0.0 | 1.45 Other | | 0.08325 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7324 ave 7324 max 7324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559358 ave 559358 max 559358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559358 Ave neighs/atom = 139.839 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.054483810143, Press = 122.208502281234 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2.3645273 -2.3645273 -130.8815 -130.8815 248.62479 248.62479 542515.2 542515.2 103.53044 103.53044 8000 12.865937 12.865937 -116.99004 -116.99004 251.2152 251.2152 612849.12 612849.12 113.06302 113.06302 Loop time of 20.1068 on 1 procs for 1000 steps with 4000 atoms Performance: 4.297 ns/day, 5.585 hours/ns, 49.734 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.458 | 19.458 | 19.458 | 0.0 | 96.77 Neigh | 0.24558 | 0.24558 | 0.24558 | 0.0 | 1.22 Comm | 0.066714 | 0.066714 | 0.066714 | 0.0 | 0.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31151 | 0.31151 | 0.31151 | 0.0 | 1.55 Other | | 0.02479 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 498754 ave 498754 max 498754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498754 Ave neighs/atom = 124.689 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 252.94380338955, Press = 119.424441773834 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 12.865937 12.865937 -116.99004 -116.99004 251.2152 251.2152 612849.12 612849.12 113.06302 113.06302 9000 26.486132 26.486132 -106.20989 -106.20989 256.70946 256.70946 691141.77 691141.77 92.343847 92.343847 Loop time of 21.3721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.043 ns/day, 5.937 hours/ns, 46.790 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.603 | 20.603 | 20.603 | 0.0 | 96.40 Neigh | 0.32291 | 0.32291 | 0.32291 | 0.0 | 1.51 Comm | 0.075045 | 0.075045 | 0.075045 | 0.0 | 0.35 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.32161 | 0.32161 | 0.32161 | 0.0 | 1.50 Other | | 0.04976 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6706 ave 6706 max 6706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 444340 ave 444340 max 444340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 444340 Ave neighs/atom = 111.085 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 252.945878113231, Press = 114.738260412159 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 26.486132 26.486132 -106.20989 -106.20989 256.70946 256.70946 691141.77 691141.77 92.343847 92.343847 10000 35.681718 35.681718 -94.836538 -94.836538 252.49642 252.49642 784293.7 784293.7 93.957295 93.957295 Loop time of 18.2913 on 1 procs for 1000 steps with 4000 atoms Performance: 4.724 ns/day, 5.081 hours/ns, 54.671 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.487 | 17.487 | 17.487 | 0.0 | 95.60 Neigh | 0.35149 | 0.35149 | 0.35149 | 0.0 | 1.92 Comm | 0.095797 | 0.095797 | 0.095797 | 0.0 | 0.52 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.3338 | 0.3338 | 0.3338 | 0.0 | 1.82 Other | | 0.02338 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6335 ave 6335 max 6335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 393428 ave 393428 max 393428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393428 Ave neighs/atom = 98.357 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.015875916732, Press = 111.226479800258 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 35.681718 35.681718 -94.836538 -94.836538 252.49642 252.49642 784293.7 784293.7 93.957295 93.957295 11000 47.127559 47.127559 -85.159524 -85.159524 255.91833 255.91833 893286.81 893286.81 89.834174 89.834174 Loop time of 22.5395 on 1 procs for 1000 steps with 4000 atoms Performance: 3.833 ns/day, 6.261 hours/ns, 44.367 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.569 | 21.569 | 21.569 | 0.0 | 95.70 Neigh | 0.34789 | 0.34789 | 0.34789 | 0.0 | 1.54 Comm | 0.13598 | 0.13598 | 0.13598 | 0.0 | 0.60 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.44403 | 0.44403 | 0.44403 | 0.0 | 1.97 Other | | 0.0421 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345212 ave 345212 max 345212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345212 Ave neighs/atom = 86.303 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.973066563264, Press = 107.708692885242 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 47.127559 47.127559 -85.159524 -85.159524 255.91833 255.91833 893286.81 893286.81 89.834174 89.834174 12000 53.713105 53.713105 -75.466319 -75.466319 249.90636 249.90636 1023915.4 1023915.4 82.962514 82.962514 Loop time of 13.529 on 1 procs for 1000 steps with 4000 atoms Performance: 6.386 ns/day, 3.758 hours/ns, 73.916 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.825 | 12.825 | 12.825 | 0.0 | 94.79 Neigh | 0.254 | 0.254 | 0.254 | 0.0 | 1.88 Comm | 0.093671 | 0.093671 | 0.093671 | 0.0 | 0.69 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.30705 | 0.30705 | 0.30705 | 0.0 | 2.27 Other | | 0.04961 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5644 ave 5644 max 5644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 304200 ave 304200 max 304200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304200 Ave neighs/atom = 76.05 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.928344537405, Press = 104.61022166297 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 53.713105 53.713105 -75.466319 -75.466319 249.90636 249.90636 1023915.4 1023915.4 82.962514 82.962514 13000 63.933664 63.933664 -66.80715 -66.80715 252.92697 252.92697 1177992 1177992 69.527523 69.527523 Loop time of 12.3679 on 1 procs for 1000 steps with 4000 atoms Performance: 6.986 ns/day, 3.436 hours/ns, 80.854 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.751 | 11.751 | 11.751 | 0.0 | 95.01 Neigh | 0.23965 | 0.23965 | 0.23965 | 0.0 | 1.94 Comm | 0.053549 | 0.053549 | 0.053549 | 0.0 | 0.43 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30052 | 0.30052 | 0.30052 | 0.0 | 2.43 Other | | 0.02356 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5327 ave 5327 max 5327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265474 ave 265474 max 265474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265474 Ave neighs/atom = 66.3685 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 253.085525314544, Press = 101.448274349527 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 63.933664 63.933664 -66.80715 -66.80715 252.92697 252.92697 1177992 1177992 69.527523 69.527523 14000 71.294598 71.294598 -59.372601 -59.372601 252.78456 252.78456 1354704.5 1354704.5 68.951414 68.951414 Loop time of 12.3702 on 1 procs for 1000 steps with 4000 atoms Performance: 6.985 ns/day, 3.436 hours/ns, 80.839 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.592 | 11.592 | 11.592 | 0.0 | 93.71 Neigh | 0.26848 | 0.26848 | 0.26848 | 0.0 | 2.17 Comm | 0.098752 | 0.098752 | 0.098752 | 0.0 | 0.80 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.38816 | 0.38816 | 0.38816 | 0.0 | 3.14 Other | | 0.0225 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5067 ave 5067 max 5067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232392 ave 232392 max 232392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232392 Ave neighs/atom = 58.098 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 253.07099584865, Press = 97.9002292964292 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 71.294598 71.294598 -59.372601 -59.372601 252.78456 252.78456 1354704.5 1354704.5 68.951414 68.951414 15000 77.054515 77.054515 -53.467199 -53.467199 252.50311 252.50311 1568205.4 1568205.4 56.770442 56.770442 Loop time of 9.2565 on 1 procs for 1000 steps with 4000 atoms Performance: 9.334 ns/day, 2.571 hours/ns, 108.032 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6672 | 8.6672 | 8.6672 | 0.0 | 93.63 Neigh | 0.2215 | 0.2215 | 0.2215 | 0.0 | 2.39 Comm | 0.048962 | 0.048962 | 0.048962 | 0.0 | 0.53 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2941 | 0.2941 | 0.2941 | 0.0 | 3.18 Other | | 0.02465 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4808 ave 4808 max 4808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201654 ave 201654 max 201654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201654 Ave neighs/atom = 50.4135 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 253.092221942697, Press = 94.6411367888894 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 77.054515 77.054515 -53.467199 -53.467199 252.50311 252.50311 1568205.4 1568205.4 56.770442 56.770442 16000 83.833741 83.833741 -46.574194 -46.574194 252.28299 252.28299 1822718.3 1822718.3 53.227656 53.227656 Loop time of 8.47079 on 1 procs for 1000 steps with 4000 atoms Performance: 10.200 ns/day, 2.353 hours/ns, 118.053 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8281 | 7.8281 | 7.8281 | 0.0 | 92.41 Neigh | 0.25759 | 0.25759 | 0.25759 | 0.0 | 3.04 Comm | 0.045321 | 0.045321 | 0.045321 | 0.0 | 0.54 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.30368 | 0.30368 | 0.30368 | 0.0 | 3.59 Other | | 0.03605 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174534 ave 174534 max 174534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174534 Ave neighs/atom = 43.6335 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.029367413619, Press = 91.4600297909417 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 83.833741 83.833741 -46.574194 -46.574194 252.28299 252.28299 1822718.3 1822718.3 53.227656 53.227656 17000 90.85369 90.85369 -40.118326 -40.118326 253.37425 253.37425 2122860.1 2122860.1 46.583713 46.583713 Loop time of 6.15362 on 1 procs for 1000 steps with 4000 atoms Performance: 14.041 ns/day, 1.709 hours/ns, 162.506 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6412 | 5.6412 | 5.6412 | 0.0 | 91.67 Neigh | 0.19986 | 0.19986 | 0.19986 | 0.0 | 3.25 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 0.70 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24778 | 0.24778 | 0.24778 | 0.0 | 4.03 Other | | 0.02148 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150194 ave 150194 max 150194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150194 Ave neighs/atom = 37.5485 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 252.911577160853, Press = 88.2667990236618 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 90.85369 90.85369 -40.118326 -40.118326 253.37425 253.37425 2122860.1 2122860.1 46.583713 46.583713 18000 95.770005 95.770005 -34.740487 -34.740487 252.4814 252.4814 2481605 2481605 46.393755 46.393755 Loop time of 5.35141 on 1 procs for 1000 steps with 4000 atoms Performance: 16.145 ns/day, 1.487 hours/ns, 186.867 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.842 | 4.842 | 4.842 | 0.0 | 90.48 Neigh | 0.21833 | 0.21833 | 0.21833 | 0.0 | 4.08 Comm | 0.041291 | 0.041291 | 0.041291 | 0.0 | 0.77 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.22825 | 0.22825 | 0.22825 | 0.0 | 4.27 Other | | 0.02152 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4026 ave 4026 max 4026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128810 ave 128810 max 128810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128810 Ave neighs/atom = 32.2025 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 252.993866362304, Press = 85.1644437616374 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 95.770005 95.770005 -34.740487 -34.740487 252.4814 252.4814 2481605 2481605 46.393755 46.393755 19000 100.627 100.627 -29.913287 -29.913287 252.53904 252.53904 2904884.9 2904884.9 40.29827 40.29827 Loop time of 4.49667 on 1 procs for 1000 steps with 4000 atoms Performance: 19.214 ns/day, 1.249 hours/ns, 222.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0356 | 4.0356 | 4.0356 | 0.0 | 89.75 Neigh | 0.16232 | 0.16232 | 0.16232 | 0.0 | 3.61 Comm | 0.039724 | 0.039724 | 0.039724 | 0.0 | 0.88 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.23737 | 0.23737 | 0.23737 | 0.0 | 5.28 Other | | 0.02164 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110304 ave 110304 max 110304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110304 Ave neighs/atom = 27.576 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 252.993765705961, Press = 82.0867086159175 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 100.627 100.627 -29.913287 -29.913287 252.53904 252.53904 2904884.9 2904884.9 40.29827 40.29827 20000 104.64065 104.64065 -25.77014 -25.77014 252.28851 252.28851 3412990.3 3412990.3 33.02647 33.02647 Loop time of 3.86004 on 1 procs for 1000 steps with 4000 atoms Performance: 22.383 ns/day, 1.072 hours/ns, 259.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4157 | 3.4157 | 3.4157 | 0.0 | 88.49 Neigh | 0.15522 | 0.15522 | 0.15522 | 0.0 | 4.02 Comm | 0.037898 | 0.037898 | 0.037898 | 0.0 | 0.98 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23031 | 0.23031 | 0.23031 | 0.0 | 5.97 Other | | 0.02091 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94184 ave 94184 max 94184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94184 Ave neighs/atom = 23.546 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 252.988507728116, Press = 79.1224368892762 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 104.64065 104.64065 -25.77014 -25.77014 252.28851 252.28851 3412990.3 3412990.3 33.02647 33.02647 21000 107.5364 107.5364 -22.078959 -22.078959 250.74971 250.74971 4009260.8 4009260.8 29.066073 29.066073 Loop time of 3.74766 on 1 procs for 1000 steps with 4000 atoms Performance: 23.054 ns/day, 1.041 hours/ns, 266.833 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2604 | 3.2604 | 3.2604 | 0.0 | 87.00 Neigh | 0.17498 | 0.17498 | 0.17498 | 0.0 | 4.67 Comm | 0.035932 | 0.035932 | 0.035932 | 0.0 | 0.96 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24277 | 0.24277 | 0.24277 | 0.0 | 6.48 Other | | 0.03349 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3379 ave 3379 max 3379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80064 ave 80064 max 80064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80064 Ave neighs/atom = 20.016 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.027076388453, Press = 76.1981515326216 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 107.5364 107.5364 -22.078959 -22.078959 250.74971 250.74971 4009260.8 4009260.8 29.066073 29.066073 22000 111.60575 111.60575 -19.69229 -19.69229 254.00495 254.00495 4714732.9 4714732.9 26.357584 26.357584 Loop time of 3.39694 on 1 procs for 1000 steps with 4000 atoms Performance: 25.435 ns/day, 0.944 hours/ns, 294.382 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8846 | 2.8846 | 2.8846 | 0.0 | 84.92 Neigh | 0.15521 | 0.15521 | 0.15521 | 0.0 | 4.57 Comm | 0.064712 | 0.064712 | 0.064712 | 0.0 | 1.91 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.27293 | 0.27293 | 0.27293 | 0.0 | 8.03 Other | | 0.01942 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67934 ave 67934 max 67934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67934 Ave neighs/atom = 16.9835 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.018790329092, Press = 73.3728581898763 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 111.60575 111.60575 -19.69229 -19.69229 254.00495 254.00495 4714732.9 4714732.9 26.357584 26.357584 23000 114.04816 114.04816 -16.846046 -16.846046 253.22372 253.22372 5546482.8 5546482.8 22.043525 22.043525 Loop time of 2.63252 on 1 procs for 1000 steps with 4000 atoms Performance: 32.820 ns/day, 0.731 hours/ns, 379.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2311 | 2.2311 | 2.2311 | 0.0 | 84.75 Neigh | 0.12524 | 0.12524 | 0.12524 | 0.0 | 4.76 Comm | 0.031768 | 0.031768 | 0.031768 | 0.0 | 1.21 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.22443 | 0.22443 | 0.22443 | 0.0 | 8.53 Other | | 0.01996 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58538 ave 58538 max 58538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58538 Ave neighs/atom = 14.6345 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.972882052741, Press = 70.6474152455042 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 114.04816 114.04816 -16.846046 -16.846046 253.22372 253.22372 5546482.8 5546482.8 22.043525 22.043525 24000 117.70203 117.70203 -13.860618 -13.860618 254.51687 254.51687 6529300.7 6529300.7 20.333616 20.333616 Loop time of 2.38123 on 1 procs for 1000 steps with 4000 atoms Performance: 36.284 ns/day, 0.661 hours/ns, 419.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9828 | 1.9828 | 1.9828 | 0.0 | 83.27 Neigh | 0.12101 | 0.12101 | 0.12101 | 0.0 | 5.08 Comm | 0.030746 | 0.030746 | 0.030746 | 0.0 | 1.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.22678 | 0.22678 | 0.22678 | 0.0 | 9.52 Other | | 0.01985 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2747 ave 2747 max 2747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49768 ave 49768 max 49768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49768 Ave neighs/atom = 12.442 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.988784517041, Press = 68.0362302463761 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 117.70203 117.70203 -13.860618 -13.860618 254.51687 254.51687 6529300.7 6529300.7 20.333616 20.333616 25000 121.51147 121.51147 -11.753523 -11.753523 257.81017 257.81017 7710802.4 7710802.4 17.454807 17.454807 Loop time of 2.1183 on 1 procs for 1000 steps with 4000 atoms Performance: 40.787 ns/day, 0.588 hours/ns, 472.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7348 | 1.7348 | 1.7348 | 0.0 | 81.90 Neigh | 0.11097 | 0.11097 | 0.11097 | 0.0 | 5.24 Comm | 0.028488 | 0.028488 | 0.028488 | 0.0 | 1.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22525 | 0.22525 | 0.22525 | 0.0 | 10.63 Other | | 0.0187 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42124 ave 42124 max 42124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42124 Ave neighs/atom = 10.531 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.024212538144, Press = 65.5618770127221 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 121.51147 121.51147 -11.753523 -11.753523 257.81017 257.81017 7710802.4 7710802.4 17.454807 17.454807 26000 121.05352 121.05352 -10.221236 -10.221236 253.95991 253.95991 9099343.1 9099343.1 14.203407 14.203407 Loop time of 1.93917 on 1 procs for 1000 steps with 4000 atoms Performance: 44.555 ns/day, 0.539 hours/ns, 515.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5598 | 1.5598 | 1.5598 | 0.0 | 80.44 Neigh | 0.10792 | 0.10792 | 0.10792 | 0.0 | 5.57 Comm | 0.027286 | 0.027286 | 0.027286 | 0.0 | 1.41 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.2256 | 0.2256 | 0.2256 | 0.0 | 11.63 Other | | 0.01854 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2420 ave 2420 max 2420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35564 ave 35564 max 35564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35564 Ave neighs/atom = 8.891 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 253.001457956329, Press = 63.1911323183481 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 121.05352 121.05352 -10.221236 -10.221236 253.95991 253.95991 9099343.1 9099343.1 14.203407 14.203407 27000 118.11081 118.11081 -8.6185688 -8.6185688 245.16657 245.16657 10746806 10746806 11.9591 11.9591 Loop time of 1.77165 on 1 procs for 1000 steps with 4000 atoms Performance: 48.768 ns/day, 0.492 hours/ns, 564.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4 | 1.4 | 1.4 | 0.0 | 79.02 Neigh | 0.099286 | 0.099286 | 0.099286 | 0.0 | 5.60 Comm | 0.026273 | 0.026273 | 0.026273 | 0.0 | 1.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22752 | 0.22752 | 0.22752 | 0.0 | 12.84 Other | | 0.01852 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2267 ave 2267 max 2267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30280 ave 30280 max 30280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30280 Ave neighs/atom = 7.57 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.970592145731, Press = 60.9366293357669 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 118.11081 118.11081 -8.6185688 -8.6185688 245.16657 245.16657 10746806 10746806 11.9591 11.9591 28000 122.69305 122.69305 -7.2876542 -7.2876542 251.45649 251.45649 12675205 12675205 10.408906 10.408906 Loop time of 1.549 on 1 procs for 1000 steps with 4000 atoms Performance: 55.778 ns/day, 0.430 hours/ns, 645.577 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1963 | 1.1963 | 1.1963 | 0.0 | 77.23 Neigh | 0.090151 | 0.090151 | 0.090151 | 0.0 | 5.82 Comm | 0.024861 | 0.024861 | 0.024861 | 0.0 | 1.60 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22006 | 0.22006 | 0.22006 | 0.0 | 14.21 Other | | 0.01757 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2161 ave 2161 max 2161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25536 ave 25536 max 25536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25536 Ave neighs/atom = 6.384 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.946354447538, Press = 58.7877273884304 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 122.69305 122.69305 -7.2876542 -7.2876542 251.45649 251.45649 12675205 12675205 10.408906 10.408906 29000 124.56067 124.56067 -6.4400745 -6.4400745 253.42982 253.42982 14958652 14958652 8.8928232 8.8928232 Loop time of 1.49861 on 1 procs for 1000 steps with 4000 atoms Performance: 57.654 ns/day, 0.416 hours/ns, 667.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1395 | 1.1395 | 1.1395 | 0.0 | 76.04 Neigh | 0.087558 | 0.087558 | 0.087558 | 0.0 | 5.84 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 1.64 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22858 | 0.22858 | 0.22858 | 0.0 | 15.25 Other | | 0.01831 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2035 ave 2035 max 2035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21638 ave 21638 max 21638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21638 Ave neighs/atom = 5.4095 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.946509957223, Press = 56.7507555004605 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 124.56067 124.56067 -6.4400745 -6.4400745 253.42982 253.42982 14958652 14958652 8.8928232 8.8928232 30000 124.69607 124.69607 -5.6465034 -5.6465034 252.15655 252.15655 17662722 17662722 7.5082186 7.5082186 Loop time of 1.37192 on 1 procs for 1000 steps with 4000 atoms Performance: 62.978 ns/day, 0.381 hours/ns, 728.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 74.39 Neigh | 0.082366 | 0.082366 | 0.082366 | 0.0 | 6.00 Comm | 0.023403 | 0.023403 | 0.023403 | 0.0 | 1.71 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.22753 | 0.22753 | 0.22753 | 0.0 | 16.58 Other | | 0.01796 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1923 ave 1923 max 1923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18456 ave 18456 max 18456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18456 Ave neighs/atom = 4.614 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.975073414786, Press = 54.8205137588886 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.39 | 10.39 | 10.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 124.69607 124.69607 -5.6465034 -5.6465034 252.15655 252.15655 17662722 17662722 7.5082186 7.5082186 31000 125.85905 125.85905 -4.8446209 -4.8446209 252.85512 252.85512 20850710 20850710 6.4716223 6.4716223 Loop time of 1.31607 on 1 procs for 1000 steps with 4000 atoms Performance: 65.650 ns/day, 0.366 hours/ns, 759.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96007 | 0.96007 | 0.96007 | 0.0 | 72.95 Neigh | 0.083298 | 0.083298 | 0.083298 | 0.0 | 6.33 Comm | 0.023271 | 0.023271 | 0.023271 | 0.0 | 1.77 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23085 | 0.23085 | 0.23085 | 0.0 | 17.54 Other | | 0.01854 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1786 ave 1786 max 1786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15504 ave 15504 max 15504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15504 Ave neighs/atom = 3.876 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.994383381647, Press = 52.991063813154 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 125.85905 125.85905 -4.8446209 -4.8446209 252.85512 252.85512 20850710 20850710 6.4716223 6.4716223 32000 128.28389 128.28389 -4.0403359 -4.0403359 255.99019 255.99019 24590020 24590020 5.5544209 5.5544209 Loop time of 1.09366 on 1 procs for 1000 steps with 4000 atoms Performance: 79.001 ns/day, 0.304 hours/ns, 914.358 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77057 | 0.77057 | 0.77057 | 0.0 | 70.46 Neigh | 0.074222 | 0.074222 | 0.074222 | 0.0 | 6.79 Comm | 0.020027 | 0.020027 | 0.020027 | 0.0 | 1.83 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.21305 | 0.21305 | 0.21305 | 0.0 | 19.48 Other | | 0.01575 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1685 ave 1685 max 1685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13222 Ave neighs/atom = 3.3055 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.996121441504, Press = 51.2564557015428 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 128.28389 128.28389 -4.0403359 -4.0403359 255.99019 255.99019 24590020 24590020 5.5544209 5.5544209 33000 125.85484 125.85484 -3.5041382 -3.5041382 250.25372 250.25372 29014314 29014314 4.624687 4.624687 Loop time of 1.01368 on 1 procs for 1000 steps with 4000 atoms Performance: 85.234 ns/day, 0.282 hours/ns, 986.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69994 | 0.69994 | 0.69994 | 0.0 | 69.05 Neigh | 0.070625 | 0.070625 | 0.070625 | 0.0 | 6.97 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 1.84 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.20896 | 0.20896 | 0.20896 | 0.0 | 20.61 Other | | 0.01547 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1588 ave 1588 max 1588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11320 ave 11320 max 11320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11320 Ave neighs/atom = 2.83 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.995141064342, Press = 49.6145210453809 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 125.85484 125.85484 -3.5041382 -3.5041382 250.25372 250.25372 29014314 29014314 4.624687 4.624687 34000 127.25209 127.25209 -2.9627655 -2.9627655 251.90946 251.90946 34205291 34205291 3.9688378 3.9688378 Loop time of 1.07414 on 1 procs for 1000 steps with 4000 atoms Performance: 80.436 ns/day, 0.298 hours/ns, 930.975 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72886 | 0.72886 | 0.72886 | 0.0 | 67.85 Neigh | 0.076748 | 0.076748 | 0.076748 | 0.0 | 7.15 Comm | 0.020422 | 0.020422 | 0.020422 | 0.0 | 1.90 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.23075 | 0.23075 | 0.23075 | 0.0 | 21.48 Other | | 0.01733 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1492 ave 1492 max 1492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9590 ave 9590 max 9590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9590 Ave neighs/atom = 2.3975 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.996560345575, Press = 48.0586895886218 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 127.25209 127.25209 -2.9627655 -2.9627655 251.90946 251.90946 34205291 34205291 3.9688378 3.9688378 35000 128.04899 128.04899 -2.4026218 -2.4026218 252.36749 252.36749 40304305 40304305 3.3984138 3.3984138 Loop time of 0.92557 on 1 procs for 1000 steps with 4000 atoms Performance: 93.348 ns/day, 0.257 hours/ns, 1080.415 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60698 | 0.60698 | 0.60698 | 0.0 | 65.58 Neigh | 0.071924 | 0.071924 | 0.071924 | 0.0 | 7.77 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 1.92 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21386 | 0.21386 | 0.21386 | 0.0 | 23.11 Other | | 0.015 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1401 ave 1401 max 1401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8230 ave 8230 max 8230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8230 Ave neighs/atom = 2.0575 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 252.993391935789, Press = 46.584467106944 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 128.04899 128.04899 -2.4026218 -2.4026218 252.36749 252.36749 40304305 40304305 3.3984138 3.3984138 36000 129.00705 129.00705 -2.1669863 -2.1669863 253.76506 253.76506 47520456 47520456 2.9447925 2.9447925 Loop time of 0.887869 on 1 procs for 1000 steps with 4000 atoms Performance: 97.312 ns/day, 0.247 hours/ns, 1126.292 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56975 | 0.56975 | 0.56975 | 0.0 | 64.17 Neigh | 0.07103 | 0.07103 | 0.07103 | 0.0 | 8.00 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 1.95 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.21448 | 0.21448 | 0.21448 | 0.0 | 24.16 Other | | 0.01526 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1326 ave 1326 max 1326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6914 ave 6914 max 6914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6914 Ave neighs/atom = 1.7285 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 253.003683431237, Press = 45.1880950041153 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.00705 129.00705 -2.1669863 -2.1669863 253.76506 253.76506 47520456 47520456 2.9447925 2.9447925 37000 128.97539 128.97539 -1.9365212 -1.9365212 253.25798 253.25798 55955820 55955820 2.4761296 2.4761296 Loop time of 0.875525 on 1 procs for 1000 steps with 4000 atoms Performance: 98.684 ns/day, 0.243 hours/ns, 1142.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55143 | 0.55143 | 0.55143 | 0.0 | 62.98 Neigh | 0.074159 | 0.074159 | 0.074159 | 0.0 | 8.47 Comm | 0.016906 | 0.016906 | 0.016906 | 0.0 | 1.93 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.21758 | 0.21758 | 0.21758 | 0.0 | 24.85 Other | | 0.01539 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5882 ave 5882 max 5882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5882 Ave neighs/atom = 1.4705 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.971278202105, Press = 43.8632463778331 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 128.97539 128.97539 -1.9365212 -1.9365212 253.25798 253.25798 55955820 55955820 2.4761296 2.4761296 38000 129.38067 129.38067 -1.8136125 -1.8136125 253.80424 253.80424 65883817 65883817 2.0861699 2.0861699 Loop time of 0.969038 on 1 procs for 1000 steps with 4000 atoms Performance: 89.161 ns/day, 0.269 hours/ns, 1031.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59988 | 0.59988 | 0.59988 | 0.0 | 61.90 Neigh | 0.087298 | 0.087298 | 0.087298 | 0.0 | 9.01 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 1.92 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24521 | 0.24521 | 0.24521 | 0.0 | 25.30 Other | | 0.01799 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4978 ave 4978 max 4978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4978 Ave neighs/atom = 1.2445 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.951688608987, Press = 42.6066234737776 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.79 | 10.79 | 10.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 129.38067 129.38067 -1.8136125 -1.8136125 253.80424 253.80424 65883817 65883817 2.0861699 2.0861699 39000 131.0858 131.0858 -1.5065662 -1.5065662 256.50892 256.50892 77564956 77564956 1.8176725 1.8176725 Loop time of 0.854984 on 1 procs for 1000 steps with 4000 atoms Performance: 101.055 ns/day, 0.237 hours/ns, 1169.612 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51142 | 0.51142 | 0.51142 | 0.0 | 59.82 Neigh | 0.082493 | 0.082493 | 0.082493 | 0.0 | 9.65 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 1.96 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.22841 | 0.22841 | 0.22841 | 0.0 | 26.72 Other | | 0.01585 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1102 ave 1102 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4154 ave 4154 max 4154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4154 Ave neighs/atom = 1.0385 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.961546075551, Press = 41.413950082616 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 131.0858 131.0858 -1.5065662 -1.5065662 256.50892 256.50892 77564956 77564956 1.8176725 1.8176725 40000 125.12277 125.12277 -1.3732862 -1.3732862 244.71519 244.71519 91266182 91266182 1.4641832 1.4641832 Loop time of 0.818734 on 1 procs for 1000 steps with 4000 atoms Performance: 105.529 ns/day, 0.227 hours/ns, 1221.398 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47557 | 0.47557 | 0.47557 | 0.0 | 58.09 Neigh | 0.084469 | 0.084469 | 0.084469 | 0.0 | 10.32 Comm | 0.015965 | 0.015965 | 0.015965 | 0.0 | 1.95 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22707 | 0.22707 | 0.22707 | 0.0 | 27.73 Other | | 0.01562 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3502 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3502 Ave neighs/atom = 0.8755 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 252.936498504016, Press = 40.2808340633702 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 125.12277 125.12277 -1.3732862 -1.3732862 244.71519 244.71519 91266182 91266182 1.4641832 1.4641832 41000 129.13586 129.13586 -1.0739941 -1.0739941 251.89978 251.89978 1.0730044e+08 1.0730044e+08 1.2879648 1.2879648 Loop time of 0.756903 on 1 procs for 1000 steps with 4000 atoms Performance: 114.149 ns/day, 0.210 hours/ns, 1321.173 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42845 | 0.42845 | 0.42845 | 0.0 | 56.61 Neigh | 0.0836 | 0.0836 | 0.0836 | 0.0 | 11.04 Comm | 0.014687 | 0.014687 | 0.014687 | 0.0 | 1.94 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.21574 | 0.21574 | 0.21574 | 0.0 | 28.50 Other | | 0.01437 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2958 Ave neighs/atom = 0.7395 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.911739561663, Press = 39.2036604781316 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.15 | 11.15 | 11.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 129.13586 129.13586 -1.0739941 -1.0739941 251.89978 251.89978 1.0730044e+08 1.0730044e+08 1.2879648 1.2879648 42000 129.6958 129.6958 -0.96449135 -0.96449135 252.77119 252.77119 1.2616928e+08 1.2616928e+08 1.0990576 1.0990576 Loop time of 0.82705 on 1 procs for 1000 steps with 4000 atoms Performance: 104.468 ns/day, 0.230 hours/ns, 1209.117 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45986 | 0.45986 | 0.45986 | 0.0 | 55.60 Neigh | 0.096933 | 0.096933 | 0.096933 | 0.0 | 11.72 Comm | 0.015724 | 0.015724 | 0.015724 | 0.0 | 1.90 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.2383 | 0.2383 | 0.2383 | 0.0 | 28.81 Other | | 0.01618 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2540 ave 2540 max 2540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2540 Ave neighs/atom = 0.635 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 252.91121474815, Press = 38.179061780485 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 129.6958 129.6958 -0.96449135 -0.96449135 252.77119 252.77119 1.2616928e+08 1.2616928e+08 1.0990576 1.0990576 43000 129.2859 129.2859 -0.80568812 -0.80568812 251.671 251.671 1.4839711e+08 1.4839711e+08 0.93552634 0.93552634 Loop time of 0.745362 on 1 procs for 1000 steps with 4000 atoms Performance: 115.917 ns/day, 0.207 hours/ns, 1341.630 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39835 | 0.39835 | 0.39835 | 0.0 | 53.44 Neigh | 0.096284 | 0.096284 | 0.096284 | 0.0 | 12.92 Comm | 0.014367 | 0.014367 | 0.014367 | 0.0 | 1.93 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.22198 | 0.22198 | 0.22198 | 0.0 | 29.78 Other | | 0.01434 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 870 ave 870 max 870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2166 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2166 Ave neighs/atom = 0.5415 Neighbor list builds = 49 Dangerous builds = 0 flag: Temp = 252.924897014053, Press = 37.2037298491014 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 129.2859 129.2859 -0.80568812 -0.80568812 251.671 251.671 1.4839711e+08 1.4839711e+08 0.93552634 0.93552634 44000 133.60957 133.60957 -0.62019321 -0.62019321 259.67657 259.67657 1.744051e+08 1.744051e+08 0.81508072 0.81508072 Loop time of 0.736213 on 1 procs for 1000 steps with 4000 atoms Performance: 117.357 ns/day, 0.205 hours/ns, 1358.303 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38319 | 0.38319 | 0.38319 | 0.0 | 52.05 Neigh | 0.10202 | 0.10202 | 0.10202 | 0.0 | 13.86 Comm | 0.013849 | 0.013849 | 0.013849 | 0.0 | 1.88 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22316 | 0.22316 | 0.22316 | 0.0 | 30.31 Other | | 0.01396 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1858 ave 1858 max 1858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1858 Ave neighs/atom = 0.4645 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 252.934623595913, Press = 36.2743482657857 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.68 | 11.68 | 11.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 133.60957 133.60957 -0.62019321 -0.62019321 259.67657 259.67657 1.744051e+08 1.744051e+08 0.81508072 0.81508072 45000 129.62353 129.62353 -0.61543188 -0.61543188 251.9561 251.9561 2.0496375e+08 2.0496375e+08 0.6767049 0.6767049 Loop time of 0.664567 on 1 procs for 1000 steps with 4000 atoms Performance: 130.009 ns/day, 0.185 hours/ns, 1504.739 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33306 | 0.33306 | 0.33306 | 0.0 | 50.12 Neigh | 0.099106 | 0.099106 | 0.099106 | 0.0 | 14.91 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 1.88 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.20745 | 0.20745 | 0.20745 | 0.0 | 31.22 Other | | 0.01239 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1564 ave 1564 max 1564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1564 Ave neighs/atom = 0.391 Neighbor list builds = 54 Dangerous builds = 0 ERROR: System volume 204963752.709378 A^3 has become larger than 178875026.769171 A^3. Aborting calculation. Total wall time: 0:07:50