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 = 4.93554 4.93554 4.93554 Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0010798 secs Initial system volume: 120227.910676901 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7999.246 -7999.246 -8140.4403 -8140.4403 273.15 273.15 120227.91 120227.91 1254.371 1254.371 1000 -7840.6942 -7840.6942 -7982.5629 -7982.5629 274.45461 274.45461 121900.93 121900.93 738.32562 738.32562 Loop time of 58.6476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.291 hours/ns, 17.051 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 | 58.172 | 58.172 | 58.172 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.28 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.2615 | 0.2615 | 0.2615 | 0.0 | 0.45 Other | | 0.04676 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7840.6942 -7840.6942 -7982.5629 -7982.5629 274.45461 274.45461 121900.93 121900.93 738.32562 738.32562 2000 -7865.8309 -7865.8309 -8000.5714 -8000.5714 260.6647 260.6647 121831.1 121831.1 292.22095 292.22095 Loop time of 73.7396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.483 hours/ns, 13.561 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.155 | 73.155 | 73.155 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13481 | 0.13481 | 0.13481 | 0.0 | 0.18 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.35136 | 0.35136 | 0.35136 | 0.0 | 0.48 Other | | 0.09799 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50671e+06 ave 1.50671e+06 max 1.50671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506712 Ave neighs/atom = 37.846 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7886.4576 -7886.4576 -8011.0007 -8011.0007 240.93706 240.93706 121788 121788 1.7614565 1.7614565 3000 -7871.3112 -7871.3112 -8007.1973 -8007.1973 262.88089 262.88089 121984.55 121984.55 -439.01277 -439.01277 Loop time of 58.6173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.283 hours/ns, 17.060 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.131 | 58.131 | 58.131 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12933 | 0.12933 | 0.12933 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32862 | 0.32862 | 0.32862 | 0.0 | 0.56 Other | | 0.02879 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5077e+06 ave 1.5077e+06 max 1.5077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507698 Ave neighs/atom = 376.925 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7871.3112 -7871.3112 -8007.1973 -8007.1973 262.88089 262.88089 121984.55 121984.55 -439.01277 -439.01277 4000 -7876.9874 -7876.9874 -8005.3708 -8005.3708 248.36635 248.36635 121837.46 121837.46 82.24386 82.24386 Loop time of 64.0912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.803 hours/ns, 15.603 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.63 | 63.63 | 63.63 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.24 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.25845 | 0.25845 | 0.25845 | 0.0 | 0.40 Other | | 0.04922 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50645e+06 ave 1.50645e+06 max 1.50645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506448 Ave neighs/atom = 376.612 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7876.9874 -7876.9874 -8005.3708 -8005.3708 248.36635 248.36635 121837.46 121837.46 82.24386 82.24386 5000 -7874.3005 -7874.3005 -8008.2034 -8008.2034 259.04426 259.04426 121860.35 121860.35 -52.378781 -52.378781 Loop time of 66.7127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.531 hours/ns, 14.990 .669 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.534 | 59.534 | 59.534 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091792 | 0.091792 | 0.091792 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3228 | 0.3228 | 0.3228 | 0.0 | 0.54 Other | | 0.04234 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50448e+06 ave 1.50448e+06 max 1.50448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504482 Ave neighs/atom = 376.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.000520617168, Press = 12.9714155791967 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7787.8378 -7787.8378 -7963.3666 -7963.3666 339.57232 339.57232 122502.07 122502.07 -356.93963 -356.93963 6000 -7796.8027 -7796.8027 -7964.5654 -7964.5654 324.54824 324.54824 122133.05 122133.05 766.90219 766.90219 Loop time of 65.434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.176 hours/ns, 15.283 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.879 | 64.879 | 64.879 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38455 | 0.38455 | 0.38455 | 0.0 | 0.59 Other | | 0.04675 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50346e+06 ave 1.50346e+06 max 1.50346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1503456 Ave neighs/atom = 375.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.188635176917, Press = -5.10480123063558 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7796.8027 -7796.8027 -7964.5654 -7964.5654 324.54824 324.54824 122133.05 122133.05 766.90219 766.90219 7000 -7792.3242 -7792.3242 -7963.529 -7963.529 331.20722 331.20722 122589.33 122589.33 -720.76057 -720.76057 Loop time of 66.7288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.536 hours/ns, 14.986 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.205 | 66.205 | 66.205 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16584 | 0.16584 | 0.16584 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27773 | 0.27773 | 0.27773 | 0.0 | 0.42 Other | | 0.08026 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost 10895 ave 10895 max 10895 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: 1.50633e+06 ave 1.50633e+06 max 1.50633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506332 Ave neighs/atom = 376.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.351786192095, Press = 1.31880684519697 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7858.3582 -7858.3582 -7996.1959 -7996.1959 266.65647 266.65647 122084.7 122084.7 -399.17095 -399.17095 8000 -7854.5275 -7854.5275 -7996.6801 -7996.6801 275.00388 275.00388 122102.75 122102.75 -421.97413 -421.97413 Loop time of 75.808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.058 hours/ns, 13.191 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.246 | 75.246 | 75.246 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1455 | 0.1455 | 0.1455 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35611 | 0.35611 | 0.35611 | 0.0 | 0.47 Other | | 0.06001 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50603e+06 ave 1.50603e+06 max 1.50603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506030 Ave neighs/atom = 376.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.268667069492, Press = 5.01260921488024 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7854.5275 -7854.5275 -7996.6801 -7996.6801 275.00388 275.00388 122102.75 122102.75 -421.97413 -421.97413 9000 -7851.9306 -7851.9306 -7993.0467 -7993.0467 272.99867 272.99867 122156.66 122156.66 -495.40318 -495.40318 Loop time of 65.1803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.106 hours/ns, 15.342 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.587 | 64.587 | 64.587 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.39242 | 0.39242 | 0.39242 | 0.0 | 0.60 Other | | 0.04192 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50573e+06 ave 1.50573e+06 max 1.50573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505726 Ave neighs/atom = 376.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.246671268202, Press = 1.25895080691364 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7851.9306 -7851.9306 -7993.0467 -7993.0467 272.99867 272.99867 122156.66 122156.66 -495.40318 -495.40318 10000 -7851.2301 -7851.2301 -7993.6364 -7993.6364 275.49466 275.49466 122176.63 122176.63 -575.95083 -575.95083 Loop time of 55.5404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.428 hours/ns, 18.005 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.088 | 55.088 | 55.088 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.29313 | 0.29313 | 0.29313 | 0.0 | 0.53 Other | | 0.05178 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5052e+06 ave 1.5052e+06 max 1.5052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505196 Ave neighs/atom = 376.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398744689595, Press = 0.869855689150408 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7851.2301 -7851.2301 -7993.6364 -7993.6364 275.49466 275.49466 122176.63 122176.63 -575.95083 -575.95083 11000 -7852.5968 -7852.5968 -7995.5025 -7995.5025 276.46077 276.46077 122241.5 122241.5 -846.63593 -846.63593 Loop time of 64.8615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.017 hours/ns, 15.417 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 | 64.326 | 64.326 | 64.326 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 0.21 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36945 | 0.36945 | 0.36945 | 0.0 | 0.57 Other | | 0.02919 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50533e+06 ave 1.50533e+06 max 1.50533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505326 Ave neighs/atom = 376.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.38335152729, Press = 0.0307456208960075 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7852.5968 -7852.5968 -7995.5025 -7995.5025 276.46077 276.46077 122241.5 122241.5 -846.63593 -846.63593 12000 -7855.7574 -7855.7574 -7994.5269 -7994.5269 268.45911 268.45911 122213.75 122213.75 -749.07534 -749.07534 Loop time of 71.5693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.880 hours/ns, 13.972 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.985 | 70.985 | 70.985 | 0.0 | 99.18 Neigh | 0 | 0 | 0.0 | 0.00 Comm | 0.17071 | 0.17071 | 0.17071 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31592 | 0.31592 | 0.31592 | 0.0 | 0.48 Other | | 0.05466 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50535e+06 ave 1.50535e+06 max 1.50535e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505348 Ave neighs/atom = 376.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42760780531, Press = 2.53424063350483 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7833.5532 -7833.5532 -7983.247 -7983.247 289.59288 289.59288 122158.36 122158.36 -83.091173 -83.091173 13000 -7830.8993 -7830.8993 -7984.9825 -7984.9825 298.08439 298.08439 122075.35 122075.35 185.11416 185.11416 Loop time of 67.0979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.638 hours/ns, 14.904 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.551 | 66.551 | 66.551 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16318 | 0.16318 | 0.16318 | 0.0 | 0.24 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.33674 | 0.33674 | 0.33674 | 0.0 | 0.50 Other | | 0.04695 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5053e+06 ave 1.5053e+06 max 1.5053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505304 Ave neighs/atom = 376.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438239531593, Press = 1.1551602144373 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7830.8993 -7830.8993 -7984.9825 -7984.9825 298.08439 298.08439 122075.35 122075.35 185.11416 185.11416 14000 -7833.9956 -7833.9956 -7985.2202 -7985.2202 292.55416 292.55416 122123.86 122123.86 -41.079289 -41.079289 Loop time of 64.3612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.878 hours/ns, 15.537 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.906 | 63.906 | 63.906 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26933 | 0.26933 | 0.26933 | 0.0 | 0.42 Other | | 0.05976 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50592e+06 ave 1.50592e+06 max 1.50592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505922 Ave neighs/atom = 376.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452339166296, Press = 0.810013433540413 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7833.9956 -7833.9956 -7985.2202 -7985.2202 292.55416 292.55416 122123.86 122123.86 -41.079289 -41.079289 15000 -7831.5116 -7831.5116 -7984.2376 -7984.2376 295.45886 295.45886 122067.69 122067.69 212.75069 212.75069 Loop time of 57.1421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.873 hours/ns, 17.500 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.71 | 56.71 | 56.71 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091971 | 0.091971 | 0.091971 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29778 | 0.29778 | 0.29778 | 0.0 | 0.52 Other | | 0.04214 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50577e+06 ave 1.50577e+06 max 1.50577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505768 Ave neighs/atom = 376.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.285865487073, Press = 0.216192490525477 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7831.5116 -7831.5116 -7984.2376 -7984.2376 295.45886 295.45886 122067.69 122067.69 212.75069 212.75069 16000 -7834.6024 -7834.6024 -7985.8926 -7985.8926 292.68108 292.68108 122129.26 122129.26 -63.978371 -63.978371 Loop time of 55.9339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.537 hours/ns, 17.878 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.466 | 55.466 | 55.466 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097293 | 0.097293 | 0.097293 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32836 | 0.32836 | 0.32836 | 0.0 | 0.59 Other | | 0.04202 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50584e+06 ave 1.50584e+06 max 1.50584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505842 Ave neighs/atom = 376.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434393319873, Press = 0.597841583411606 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7834.6024 -7834.6024 -7985.8926 -7985.8926 292.68108 292.68108 122129.26 122129.26 -63.978371 -63.978371 17000 -7836.5984 -7836.5984 -7986.5473 -7986.5473 290.08623 290.08623 122159.93 122159.93 -216.17824 -216.17824 Loop time of 52.1208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.478 hours/ns, 19.186 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.679 | 51.679 | 51.679 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28144 | 0.28144 | 0.28144 | 0.0 | 0.54 Other | | 0.05676 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50548e+06 ave 1.50548e+06 max 1.50548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505480 Ave neighs/atom = 376.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.474219186235, Press = 0.888152381598917 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7836.5984 -7836.5984 -7986.5473 -7986.5473 290.08623 290.08623 122159.93 122159.93 -216.17824 -216.17824 18000 -7831.5823 -7831.5823 -7985.3046 -7985.3046 297.38615 297.38615 122154.6 122154.6 -115.32066 -115.32066 Loop time of 51.582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.328 hours/ns, 19.387 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.162 | 51.162 | 51.162 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.24 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.26888 | 0.26888 | 0.26888 | 0.0 | 0.52 Other | | 0.02889 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50532e+06 ave 1.50532e+06 max 1.50532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505324 Ave neighs/atom = 376.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481600874679, Press = 0.215515892509548 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7831.5823 -7831.5823 -7985.3046 -7985.3046 297.38615 297.38615 122154.6 122154.6 -115.32066 -115.32066 19000 -7838.8079 -7838.8079 -7987.1478 -7987.1478 286.97357 286.97357 122261.17 122261.17 -569.29491 -569.29491 Loop time of 48.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.494 hours/ns, 20.586 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.198 | 48.198 | 48.198 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.24473 | 0.24473 | 0.24473 | 0.0 | 0.50 Other | | 0.02943 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50529e+06 ave 1.50529e+06 max 1.50529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505292 Ave neighs/atom = 376.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.423184633558, Press = 0.474455082257487 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7838.8079 -7838.8079 -7987.1478 -7987.1478 286.97357 286.97357 122261.17 122261.17 -569.29491 -569.29491 20000 -7833.7081 -7833.7081 -7984.0253 -7984.0253 290.79886 290.79886 122228.57 122228.57 -351.10188 -351.10188 Loop time of 44.2982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.305 hours/ns, 22.574 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.935 | 43.935 | 43.935 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0922 | 0.0922 | 0.0922 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24209 | 0.24209 | 0.24209 | 0.0 | 0.55 Other | | 0.02898 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.5048e+06 ave 1.5048e+06 max 1.5048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504802 Ave neighs/atom = 376.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.4379852403, Press = 1.72570593318605 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7833.7081 -7833.7081 -7984.0253 -7984.0253 290.79886 290.79886 122228.57 122228.57 -351.10188 -351.10188 21000 -7836.7192 -7836.7192 -7987.2329 -7987.2329 291.17891 291.17891 122084.55 122084.55 37.748198 37.748198 Loop time of 45.2651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.574 hours/ns, 22.092 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.881 | 44.881 | 44.881 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10346 | 0.10346 | 0.10346 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2516 | 0.2516 | 0.2516 | 0.0 | 0.56 Other | | 0.02911 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50512e+06 ave 1.50512e+06 max 1.50512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505118 Ave neighs/atom = 376.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369451432482, Press = 2.11948484257063 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7836.7192 -7836.7192 -7987.2329 -7987.2329 291.17891 291.17891 122084.55 122084.55 37.748198 37.748198 22000 -7831.7879 -7831.7879 -7983.5468 -7983.5468 293.58786 293.58786 122114.6 122114.6 54.962368 54.962368 Loop time of 44.7456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.429 hours/ns, 22.349 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.398 | 44.398 | 44.398 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090821 | 0.090821 | 0.090821 | 0.0 | 0.20 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.22759 | 0.22759 | 0.22759 | 0.0 | 0.51 Other | | 0.02884 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50587e+06 ave 1.50587e+06 max 1.50587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505866 Ave neighs/atom = 376.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.286509198156, Press = 0.507643012641696 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7831.7879 -7831.7879 -7983.5468 -7983.5468 293.58786 293.58786 122114.6 122114.6 54.962368 54.962368 23000 -7835.0698 -7835.0698 -7986.374 -7986.374 292.70826 292.70826 122097.26 122097.26 17.219657 17.219657 Loop time of 46.9605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.045 hours/ns, 21.294 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.571 | 46.571 | 46.571 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091655 | 0.091655 | 0.091655 | 0.0 | 0.20 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.26832 | 0.26832 | 0.26832 | 0.0 | 0.57 Other | | 0.02953 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50571e+06 ave 1.50571e+06 max 1.50571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505712 Ave neighs/atom = 376.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.307475172101, Press = 0.758234124923333 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7835.0698 -7835.0698 -7986.374 -7986.374 292.70826 292.70826 122097.26 122097.26 17.219657 17.219657 24000 -7833.3377 -7833.3377 -7983.5403 -7983.5403 290.57708 290.57708 122167.14 122167.14 -136.89777 -136.89777 Loop time of 45.2843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.579 hours/ns, 22.083 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.933 | 44.933 | 44.933 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091901 | 0.091901 | 0.091901 | 0.0 | 0.20 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23072 | 0.23072 | 0.23072 | 0.0 | 0.51 Other | | 0.02902 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50584e+06 ave 1.50584e+06 max 1.50584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505842 Ave neighs/atom = 376.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24397143193, Press = 1.32416568742588 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7833.3377 -7833.3377 -7983.5403 -7983.5403 290.57708 290.57708 122167.14 122167.14 -136.89777 -136.89777 25000 -7833.8085 -7833.8085 -7987.6577 -7987.6577 297.63188 297.63188 121934.9 121934.9 551.4865 551.4865 Loop time of 46.7922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 12.998 hours/ns, 21.371 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 | 46.415 | 46.415 | 46.415 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11692 | 0.11692 | 0.11692 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23115 | 0.23115 | 0.23115 | 0.0 | 0.49 Other | | 0.02881 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50554e+06 ave 1.50554e+06 max 1.50554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505544 Ave neighs/atom = 376.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.287471890792, Press = 1.68241106090919 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7833.8085 -7833.8085 -7987.6577 -7987.6577 297.63188 297.63188 121934.9 121934.9 551.4865 551.4865 26000 -7835.1127 -7835.1127 -7985.7843 -7985.7843 291.4845 291.4845 121823.08 121823.08 972.02803 972.02803 Loop time of 46.221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.839 hours/ns, 21.635 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.861 | 45.861 | 45.861 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091432 | 0.091432 | 0.091432 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24045 | 0.24045 | 0.24045 | 0.0 | 0.52 Other | | 0.02838 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50655e+06 ave 1.50655e+06 max 1.50655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506554 Ave neighs/atom = 376.639 Neig neighs/atom = 376.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.431379889149, Press = 0.756241902834081 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7877.8505 -7877.8505 -8008.1804 -8008.1804 252.13214 252.13214 121888.42 121888.42 -184.33155 -184.33155 27000 -7876.512 -7876.512 -8007.2019 -8007.2019 252.82845 252.82845 122046.27 122046.27 -693.25542 -693.25542 Loop time of 47.166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.102 hours/ns, 21.202 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.813 | 46.813 | 46.813 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092286 | 0.092286 | 0.092286 | 0.0 | 0.20 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23165 | 0.23165 | 0.23165 | 0.0 | 0.49 Other | | 0.02898 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50718e+06 ave 1.50718e+06 max 1.50718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507180 Ave neighs/atom = 376.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.413703012001, Press = -0.157770934268536 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7876.512 -7876.512 -8007.2019 -8007.2019 252.82845 252.82845 122046.27 122046.27 -693.25542 -693.25542 28000 -7873.9366 -7873.9366 -8005.9998 -8005.9998 255.48515 255.48515 121913.39 121913.39 -184.96317 -184.96317 Loop time of 44.2488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.291 hours/ns, 22.599 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.895 | 43.895 | 43.895 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091279 | 0.091279 | 0.091279 | 0.0 | 0.21 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23298 | 0.23298 | 0.23298 | 0.0 | 0.53 Other | | 0.02962 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50627e+06 ave 1.50627e+06 max 1.50627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506274 Ave neighs/atom = 376.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375607223663, Press = -1.24272345963473 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7873.9366 -7873.9366 -8005.9998 -8005.9998 255.48515 255.48515 121913.39 121913.39 -184.96317 -184.96317 29000 -7871.7979 -7871.7979 -8003.5416 -8003.5416 254.86725 254.86725 121691.94 121691.94 660.52283 660.52283 Loop time of 43.3679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.992 ns/day, 12.047 hours/ns, 23.059 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.019 | 43.019 | 43.019 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097099 | 0.097099 | 0.097099 | 0.0 | 0.22 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.22377 | 0.22377 | 0.22377 | 0.0 | 0.52 Other | | 0.0281 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50713e+06 ave 1.50713e+06 max 1.50713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507126 Ave neighs/atom = 376.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387326130536, Press = 0.265103041002658 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7871.7979 -7871.7979 -8003.5416 -8003.5416 254.86725 254.86725 121691.94 121691.94 660.52283 660.52283 30000 -7881.1691 -7881.1691 -8011.8815 -8011.8815 252.87191 252.87191 121814.37 121814.37 -52.357543 -52.357543 Loop time of 42.7859 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.885 hours/ns, 23.372 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.428 | 42.428 | 42.428 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095782 | 0.095782 | 0.095782 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23441 | 0.23441 | 0.23441 | 0.0 | 0.55 Other | | 0.02801 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50812e+06 ave 1.50812e+06 max 1.50812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508118 Ave neighs/atom = 377.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352046093054, Press = 0.684043958364999 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7881.1691 -7881.1691 -8011.8815 -8011.8815 252.87191 252.87191 121814.37 121814.37 -52.357543 -52.357543 31000 -7873.9334 -7873.9334 -8004.6286 -8004.6286 252.83869 252.83869 121865.39 121865.39 14.386943 14.386943 Loop time of 44.538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.372 hours/ns, 22.453 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.153 | 44.153 | 44.153 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090204 | 0.090204 | 0.090204 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26584 | 0.26584 | 0.26584 | 0.0 | 0.60 Other | | 0.02899 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50761e+06 ave 1.50761e+06 max 1.50761e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507608 Ave neighs/atom = 376.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.337384316243, Press = 0.497985992847011 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7873.9334 -7873.9334 -8004.6286 -8004.6286 252.83869 252.83869 121865.39 121865.39 14.386943 14.386943 32000 -7876.9685 -7876.9685 -8006.1643 -8006.1643 249.93807 249.93807 121802.65 121802.65 167.76823 167.76823 Loop time of 61.0387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.955 hours/ns, 16.383 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.548 | 60.548 | 60.548 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35539 | 0.35539 | 0.35539 | 0.0 | 0.58 Other | | 0.02898 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50699e+06 ave 1.50699e+06 max 1.50699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506988 Ave neighs/atom = 376.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.301992106057, Press = 0.697814802190128 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7876.9685 -7876.9685 -8006.1643 -8006.1643 249.93807 249.93807 121802.65 121802.65 167.76823 167.76823 33000 -7876.753 -7876.753 -8006.4667 -8006.4667 250.93993 250.93993 122026.37 122026.37 -603.01623 -603.01623 Loop time of 65.1941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.109 hours/ns, 15.339 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.681 | 64.681 | 64.681 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13813 | 0.13813 | 0.13813 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33745 | 0.33745 | 0.33745 | 0.0 | 0.52 Other | | 0.03711 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50744e+06 ave 1.50744e+06 max 1.50744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507438 Ave neighs/atom = 376.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.298878181919, Press = 0.557258581604343 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7876.753 -7876.753 -8006.4667 -8006.4667 250.93993 250.93993 122026.37 122026.37 -603.01623 -603.01623 34000 -7873.0585 -7873.0585 -8004.8215 -8004.8215 254.90448 254.90448 122007.61 122007.61 -467.3791 -467.3791 Loop time of 54.8769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.244 hours/ns, 18.223 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.416 | 54.416 | 54.416 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 0.19 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.32906 | 0.32906 | 0.32906 | 0.0 | 0.60 Other | | 0.02891 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50633e+06 ave 1.50633e+06 max 1.50633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1506330 Ave neighs/atom = 376.582 Neighbor list builds = 0 Dangerous builds = 0 121852.947154474 LAMMPS calculation completed