LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.74234 3.74234 3.74234 Created orthogonal box = (0 0 0) to (37.4234 37.4234 37.4234) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000222206 secs Initial system volume: 52411.848285638 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 17.04 | 17.04 | 17.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -63663.493 -63663.493 -63734.072 -63734.072 273.15 273.15 52411.848 52411.848 1438.105 1438.105 1000 -64712.921 -64712.921 -64855.106 -64855.106 550.27162 550.27162 52032.575 52032.575 3959.8558 3959.8558 Loop time of 26.6908 on 1 procs for 1000 steps with 2000 atoms Performance: 3.237 ns/day, 7.414 hours/ns, 37.466 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.922 | 25.922 | 25.922 | 0.0 | 97.12 Neigh | 0.40619 | 0.40619 | 0.40619 | 0.0 | 1.52 Comm | 0.19743 | 0.19743 | 0.19743 | 0.0 | 0.74 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.55 Other | | 0.01752 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16481 ave 16481 max 16481 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: 2.78375e+06 ave 2.78375e+06 max 2.78375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2783750 Ave neighs/atom = 1391.88 Neighbor list builds = 3 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) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -64712.921 -64712.921 -64855.106 -64855.106 550.27162 550.27162 52032.575 52032.575 3959.8558 3959.8558 2000 -64916.526 -64916.526 -64990.433 -64990.433 286.03062 286.03062 51958.256 51958.256 3187.9034 3187.9034 Loop time of 26.878 on 1 procs for 1000 steps with 2000 atoms Performance: 3.215 ns/day, 7.466 hours/ns, 37.205 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.52 | 26.52 | 26.52 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091719 | 0.091719 | 0.091719 | 0.0 | 0.34 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24785 | 0.24785 | 0.24785 | 0.0 | 0.92 Other | | 0.01799 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16516 ave 16516 max 16516 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: 2.78906e+06 ave 2.78906e+06 max 2.78906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2789058 Ave neigs/atom = 1394.53 Neighbor list builds = 1 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) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -64892.965 -64892.965 -64977.303 -64977.303 326.39591 326.39591 51974.955 51974.955 377.13185 377.13185 3000 -64886.487 -64886.487 -64971.02 -64971.02 327.14872 327.14872 51977.533 51977.533 -571.58786 -571.58786 Loop time of 24.9871 on 1 procs for 1000 steps with 2000 atoms Performance: 3.458 ns/day, 6.941 hours/ns, 40.021 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.63 | 24.63 | 24.63 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17177 | 0.17177 | 0.17177 | 0.0 | 0.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.59 Other | | 0.03783 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 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: 2.79115e+06 ave 2.79115e+06 max 2.79115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791146 Ave neighs/atom = 1395.57 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) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -64886.487 -64886.487 -64971.02 -64971.02 327.14872 327.14872 51977.533 51977.533 -571.58786 -571.58786 4000 -64897.941 -64897.941 -64980.131 -64980.131 318.0845 318.0845 51975.405 51975.405 -1178.1697 -1178.1697 Loop time of 28.7165 on 1 procs for 1000 steps with 2000 atoms Performance: 3.009 ns/day, 7.977 hours/ns, 34.823 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.291 | 28.291 | 28.291 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18319 | 0.18319 | 0.18319 | 0.0 | 0.64 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22394 | 0.22394 | 0.22394 | 0.0 | 0.78 Other | | 0.01835 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 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: 2.79043e+06 ave 2.79043e+06 max 2.79043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790426 Ave neighs/atom = 1395.21 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) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -64897.941 -64897.941 -64980.131 -64980.131 318.0845 318.0845 51975.405 51975.405 -1178.1697 -1178.1697 5000 -64892.813 -64892.813 -64974.117 -64974.117 314.6544 314.6544 51976.457 51976.457 242.68621 242.68621 Loop time of 29.5975 on 1 procs for 1000 steps with 2000 atoms Performance: 2.919 ns/day, 8.222 hoursrs/ns, 33.750 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.178 | 29.178 | 29.178 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24317 | 0.24317 | 0.24317 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19001 | 0.19001 | 0.19001 | 0.0 | 0.64 Other | | 0.0185 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16550 ave 16550 max 16550 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: 2.79223e+06 ave 2.79223e+06 max 2.79223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792234 Ave neighs/atom = 1396.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 263.190527236955, Press = -696.086343396696 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -64979.209 -64979.209 -65051.446 -65051.446 279.56465 279.56465 51914.552 51914.552 7710.0487 7710.0487 6000 -64968.215 -64968.215 -65046.888 -65046.888 304.47219 304.47219 51931.312 51931.312 2009.8259 2009.8259 Loop time of 33.3387 on 1 procs for 1000 steps with 2000 atoms Performance: 2.592 ns/day, 9.261 hours/ns, 29.995 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.999 | 32.999 | 32.999 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17463 | 0.17463 | 0.17463 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14691 | 0.14691 | 0.14691 | 0.0 | 0.44 Other | | 0.01853 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16565 ave 16565 max 16565 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: 2.79392e+06 ave 2.79392e+06 max 2.79392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793920 Ave neighs/atom = 1396.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853017343075, Press = -14.390482295123 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -64968.215 -64968.215 -65046.888 -65046.888 304.47219 304.47219 51931.312 51931.312 2009.8259 2009.8259 7000 -64972.46 -64972.46 -65048.22 -65048.22 293.19851 293.19851 51956.364 51956.364 -5298.7565 -5298.7565 Loop time of 36.0542 on 1 procs for 1000 steps with 2000 atoms Performance: 2.396 ns/day, 10.015 hours/ns, 27.736 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.43 | 35.43 | 35.43 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25501 | 0.25501 | 0.25501 | 0.0 | 0.71 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25309 | 0.25309 | 0.25309 | 0.0 | 0.70 Other | | 0.1163 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 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: 2.79373e+06 ave 2.79373e+06 max 2.79373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793726 Ave neighs/atom = 1396.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.691540777266, Press = -38.1435966495657 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -64972.46 -64972.46 -65048.22 -65048.22 293.19851 293.19851 51956.364 51956.364 -5298.7565 -5298.7565 8000 -64973.493 -64973.493 -65045.28 -65045.28 277.8216 277.8216 51921.434 51921.434 6235.5974 6235.5974 Loop time of 36.0326 on 1 procs for 1000 steps with 2000 atoms Performance: 2.398 ns/day, 10.009 hours/ns, 27.753 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.535 | 35.535 | 35.535 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19507 | 0.19507 | 0.19507 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22384 | 0.22384 | 0.22384 | 0.0 | 0.62 Other | | 0.07869 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 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: 2.79148e+06 ave 2.79148e+06 max 2.79148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791484 Ave neighs/atom = 1395.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.999632747046, Press = -12.7638915632291 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -64973.493 -64973.493 -65045.28 -65045.28 277.8216 277.8216 51921.434 51921.434 6235.5974 6235.5974 9000 -64968.476 -64968.476 -65048.457 -65048.457 309.53619 309.53619 51941.291 51941.291 -1095.865 -1095.865 Loop time of 34.752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.486 ns/day, 9.653 hours/ns, 28.775 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.312 | 34.312 | 34.312 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22794 | 0.22794 | 0.22794 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15334 | 0.15334 | 0.15334 | 0.0 | 0.44 Other | | 0.05853 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 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: 2.79338e+06 ave 2.79338e+06 max 2.79338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793382 Ave neighs/atom = 1396.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.282457359316, Press = -9.25402321365937 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -64968.476 -64968.476 -65048.457 -65048.457 309.53619 309.53619 51941.291 51941.291 -1095.865 -1095.865 10000 -64973.989 -64973.989 -65046.405 -65046.405 280.25567 280.25567 51946.9 51946.9 -1642.7857 -1642.7857 Loop time of 33.4357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.584 ns/day, 9.288 hours/ns, 29.908 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.844 | 32.844 | 32.844 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25067 | 0.25067 | 0.25067 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28282 | 0.28282 | 0.28282 | 0.0 | 0.85 Other | | 0.05862 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 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: 2.79235e+06 ave 2.79235e+06 max 2.79235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792354 Ave neighs/atom = 1396.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953120131679, Press = -13.0823053176971 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -64973.989 -64973.989 -65046.405 -65046.405 280.25567 280.25567 51946.9 51946.9 -1642.7857 -1642.7857 11000 -64970.044 -64970.044 -65044.815 -65044.815 289.3748 289.3748 51926.314 51926.314 5118.7495 5118.7495 Loop time of 34.704 on 1 procs for 1000 steps with 2000 atoms Performance: 2.490 ns/day, 9.640 hours/ns, 28.815 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.125 | 34.125 | 34.125 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24543 | 0.24543 | 0.24543 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31476 | 0.31476 | 0.31476 | 0.0 | 0.91 Other | | 0.01843 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 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: 2.79108e+06 ave 2.79108e+06 max 2.79108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791080 Ave neighs/atom = 1395.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.056875407648, Press = -10.9997695249632 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -64970.044 -64970.044 -65044.815 -65044.815 289.3748 289.3748 51926.314 51926.314 5118.7495 5118.7495 12000 -64972.373 -64972.373 -65045.501 -65045.501 283.01029 283.01029 51943.963 51943.963 -363.27852 -363.27852 Loop time of 35.3322 on 1 procs for 1000 steps with 2000 atoms Performance: 2.445 ns/day, 9.814 hours/ns, 28.303 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.824 | 34.824 | 34.824 | 0.0 | 98.56 Neigh | 0 | | 0 | 0.0 | 0.00 Comm | 0.25457 | 0.25457 | 0.25457 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23263 | 0.23263 | 0.23263 | 0.0 | 0.66 Other | | 0.0185 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 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: 2.79055e+06 ave 2.79055e+06 max 2.79055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790554 Ave neighs/atom = 1395.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.217254772992, Press = -4.16906414542053 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -64977.6 -64977.6 -65058.46 -65058.46 312.94023 312.94023 51901.031 51901.031 10018.168 10018.168 13000 -64972.936 -64972.936 -65052.2 -65052.2 306.75817 306.75817 51933.643 51933.643 1034.7979 1034.7979 Loop time of 39.6335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.180 ns/day, 11.009 hours/ns, 25.231 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.161 | 39.161 | 39.161 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21386 | 0.21386 | 0.21386 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21455 | 0.21455 | 0.21455 | 0.0 | 0.54 Other | | 0.04418 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 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: 2.79348e+06 ave 2.79348e+06 max 2.79348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793482 Ave neighs/atom = 1396.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.881177272206, Press = 0.831851605209041 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -64972.936 -64972.936 -65052.2 -65052.2 306.75817 306.75817 51933.643 51933.643 1034.7979 1034.7979 14000 -64978.879 -64978.879 -65054.111 -65054.111 291.15729 291.15729 51950.433 51950.433 -4889.8371 -4889.8371 Loop time of 40.8835 on 1 procs for 1000 steps with 2000 atoms Performance: 2.113 ns/day, 11.357 hours/ns, 24.460 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.372 | 40.372 | 40.372 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19317 | 0.19317 | 0.19317 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26365 | 0.26365 | 0.26365 | 0.0 | 0.64 Other | | 0.05508 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16558 ave 16558 max 16558 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: 2.79115e+06 ave 2.79115e+06 max 2.79115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791154 Ave neighs/atom = 1395.58 Neighbor list builds = 0 Dangerous buus builds = 0 flag: Temp = 293.108270977145, Press = -7.59871770172425 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -64971.189 -64971.189 -65047.936 -65047.936 297.01722 297.01722 51930.49 51930.49 3217.08 3217.08 15000 -64971.903 -64971.903 -65048.912 -65048.912 298.03079 298.03079 51922.934 51922.934 5460.654 5460.654 Loop time of 45.918 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.755 hours/ns, 21.778 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.243 | 45.243 | 45.243 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25553 | 0.25553 | 0.25553 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.40104 | 0.40104 | 0.40104 | 0.0 | 0.87 Other | | 0.0183 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16536 ave 16536 max 16536 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: 2.79312e+06 ave 2.79312e+06 max 2.79312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793120 Ave neighs/atom = 1396.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.158864102055, Press = -2.18048510518229 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -64971.903 -64971.903 -65048.912 -65048.912 298.03079 298.03079 51922.934 51922.934 5460.654 5460.654 16000 -64970.127 -64970.127 -65046.65 -65046.65 296.15098 296.15098 51941.783 51941.783 388.17719 388.17719 Loop time of 45.7836 on 1 procs for 1000 steps with 2000 atoms Performance: 1.887 ns/day, 12.718 hours/ns, 21.842 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.118 | 45.118 | 45.118 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32515 | 0.32515 | 0.32515 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25004 | 0.25004 | 0.25004 | 0.0 | 0.55 Other | | 0.09074 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 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: 2.79311e+06 ave 2.79311e+06 max 2.79311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793112 Ave neighs/atom = 1396.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095840461445, Press = -0.400457543804354 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -64970.127 -64970.127 -65046.65 -65046.65 296.15098 296.15098 51941.783 51941.783 388.17719 388.17719 17000 -64972.462 -64972.462 -65048.457 -65048.457 294.10812 294.10812 51957.812 51957.812 -5438.5325 -5438.5325 Loop time of 44.3362 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.316 hours/ns, 22.555 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.543 | 43.543 | 43.543 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48477 | 0.48477 | 0.48477 | 0.0 | 1.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21039 | 0.21039 | 0.21039 | 0.0 | 0.47 Other | | 0.09823 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 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: 2.79251e+06 ave 2.79251e+06 max 2.79251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792510 Ave neighs/atom = 1396.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.127531468895, Press = -5.64754416290744 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -64972.462 -64972.462 -65048.457 -65048.457 294.10812 294.10812 51957.812 51957.812 -5438.5325 -5438.5325 18000 -64969.962 -64969.962 -65046.881 -65046.881 297.68352 297.68352 51933.488 51933.488 3069.9814 3069.9814 Loop time of 42.2398 on 1 procs for 1000 steps with 2000 atoms Performance: 2.045 ns/day, 11.733 hours/ns, 23.674 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.678 | 41.678 | 41.678 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19343 | 0.19343 | 0.19343 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32966 | 0.32966 | 0.32966 | 0.0 | 0.78 Other | | 0.03821 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 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: 2.79192e+06 ave 2.79192e+06 max 2.79192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791916 Ave neighs/atom = 1395.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122630556785, Press = -3.12018372185733 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -64969.962 -64969.962 -65046.881 -65046.881 297.68352 297.68352 51933.488 51933.488 3069.9814 3069.9814 19000 -64973.241 -64973.241 -65045.516 -65045.516 279.71166 279.71166 51930.386 51930.386 3354.3677 3354.3677 Loop time of 41.0043 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.390 hours/ns, 24.388 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.434 | 40.434 | 40.434 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34202 | 0.34202 | 0.34202 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.37 Other | | 0.07839 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 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: 2.79346e+06 ave 2.79346e+06 max 2.79346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793460 Ave neighs/atom = 1396.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119489670206, Press = -0.734314026028018 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -64973.241 -64973.241 -65045.516 -65045.516 279.71166 279.71166 51930.386 51930.386 3354.3677 3354.3677 20000 -64971.242 -64971.242 -65044.031 -65044.031 281.70102 281.70102 51947.108 51947.108 -1846.9134 -1846.9134 Loop time of 39.2359 on 1 procs for 1000 steps with 2000 atoms Performance: 2.202 ns/day, 10.899 hours/ns, 25.487 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.834 | 38.834 | 38.834 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19387 | 0.19387 | 0.19387 | 0.0 | 0.49 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1702 | 0.1702 | 0.1702 | 0.0 | 0.43 Other | | 0.0382 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 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: 2.79232e+06 ave 2.79232e+06 max 2.79232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792324 Ave neighs/atom = 1396.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.14301435348, Press = -2.90613370182399 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -64971.242 -64971.242 -65044.031 -65044.031 281.70102 281.70102 51947.108 51947.108 -1846.9134 -1846.9134 21000 -64971.158 -64971.158 -65048.655 -65048.655 299.92202 299.92202 51914.612 51914.612 7994.4195 7994.4195 Loop time of 36.0557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.396 ns/day, 10.015 hours/ns, 27.735 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.501 | 35.501 | 35.501 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27315 | 0.27315 | 0.27315 | 0.0 | 0.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21229 | 0.21229 | 0.21229 | 0.0 | 0.59 Other | | 0.0692 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16534 ave 16534 max 16534 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: 2.79254e+06 ave 2.79254e+06 max 2.79254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792540 Ave neighs/atom = 1396.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.120700152192, Press = -0.934906790486049 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -64971.158 -64971.158 -65048.655 -65048.655 299.92202 299.92202 51914.612 51914.612 7994.4195 7994.4195 22000 -64972.076 -64972.076 -65048.681 -65048.681 296.47087 296.47087 51943.45 51943.45 -872.47359 -872.47359 Loop time of 34.1457 on 1 procs for 1000 steps with 2000 atoms Performance: 2.530 ns/day, 9.485 hours/ns, 29.286 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.542 | 33.542 | 33.542 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27357 | 0.27357 | 0.27357 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29207 | 0.29207 | 0.29207 | 0.0 | 0.86 Other | | 0.03839 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 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: 2.79443e+06 ave 2.79443e+06 max 2.79443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2794428 Ave neighs/atom = 1397.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.130842415981, Press = -0.620040020178811 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -64972.076 -64972.076 -65048.681 -65048.681 296.47087 296.47087 51943.45 51943.45 -872.47359 -872.47359 23000 -64969.791 -64969.791 -65046.676 -65046.676 297.55206 297.55206 51956.608 51956.608 -5166.0252 -5166.0252 Loop time of 36.0431 on 1 procs for 1000 steps with 2000 atoms Performance: 2.397 ns/day, 10.012 hours/ns, 27.745 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.584 | 35.584 | 35.584 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24726 | 0.24726 | 0.24726 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1935 | 0.1935 | 0.1935 | 0.0 | 0.54 Other | | 0.01814 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 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: 2.79233e+06 ave 2.79233e+06 max 2.79233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792326 Ave neighs/atom = 1396.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.102973621826, Press = -2.50729642994821 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -64969.791 -64969.791 -65046.676 -65046.676 297.55206 297.55206 51956.608 51956.608 -5166.0252 -5166.0252 24000 -64973.453 -64973.453 -65047.495 -65047.495 286.55079 286.55079 51932.607 51932.607 2500.3215 2500.3215 Loop time of 37.3075 on 1 procs for 1000 steps with 2000 atoms Performance: 2.316 ns/day, 10.363 hours/ns, 26.804 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.719 | 36.719 | 36.719 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17287 | 0.17287 | 0.17287 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.3172 | 0.3172 | 0.3172 | 0.0 | 0.85 Other | | 0.09803 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 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: 2.79168e+06 ave 2.79168e+06 max 2.79168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791680 Ave neighs/atom = 1395.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.131203515404, Press = -1.62714535887344 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -64973.453 -64973.453 -65047.495 -65047.495 286.55079 286.55079 51932.607 51932.607 2500.3215 2500.3215 25000 -64972.106 -64972.106 -65045.928 -65045.928 285.6963 285.6963 51923.924 51923.924 5155.1408 5155.1408 Loop time of 38.8061 on 1 procs for 1000 steps with 2000 atoms Performance: 2.226 ns/day, 10.779 hours/ns, 25.769 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.051 | 38.051 | 38.051 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32347 | 0.32347 | 0.32347 | 0.0 | 0.83 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37336 | 0.37336 | 0.37336 | 0.0 | 0.96 Other | | 0.05819 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 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: 2.7929e+06 ave 2.7929e+06 max 2.7929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792900 Ave neighs/atom = 1396.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.07064543476, Press = -1.18294753638884 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -64972.106 -64972.106 -65045.928 -65045.928 285.6963 285.6963 51923.924 51923.924 5155.1408 5155.1408 26000 -64968.931 -64968.931 -65049.692 -65049.692 312.55445 312.55445 51969.968 51969.968 -9781.977 -9781.977 Loop time of 37.8825 on 1 procs for 1000 steps with 2000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.397 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.4 | 37.4 | 37.4 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25203 | 0.25203 | 0.25203 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19229 | 0.19229 | 0.19229 | 0.0 | 0.51 Other | | 0.03796 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 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: 2.79267e+06 ave 2.79267e+06 max 2.79267e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792672 Ave neighs/atom = 1396.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.089617018364, Press = -2.7498824773969 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -64968.931 -64968.931 -65049.692 -65049.692 312.55445 312.55445 51969.968 51969.968 -9781.977 -9781.977 27000 -64971.918 -64971.918 -65047.773 -65047.773 293.56667 293.56667 51951.239 51951.239 -3199.5032 -3199.5032 Loop time of 36.6762 on 1 procs for 1000 steps with 2000 atoms Performance: 2.356 ns/day, 10.188 hours/ns, 27.266 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.23 | 36.23 | 36.23 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2154 | 0.2154 | 0.2154 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17269 | 0.17269 | 0.17269 | 0.0 | 0.47 Other | | 0.05787 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 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: 2.79135e+06 ave 2.79135e+06 max 2.79135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791352 Ave neighs/atom = 1395.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.139614685917, Press = -2.83075631001046 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -64971.918 -64971.918 -65047.773 -65047.773 293.56667 293.56667 51951.239 51951.239 -3199.5032 -3199.5032 28000 -64973.321 -64973.321 -65050.771 -65050.771 299.73635 299.73635 51949.314 51949.314 -3356.9145 -3356.9145 Loop time of 36.9776 on 1 procs for 1000 steps with 2000 atoms Performance: 2.337 ns/day, 10.272 hours/ns, 27.043 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.335 | 36.335 | 36.335 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27226 | 0.27226 | 0.27226 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31235 | 0.31235 | 0.31235 | 0.0 | 0.84 Other | | 0.05793 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 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: 2.7923e+06 ave 2.7923e+06 max 2.7923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792300 Ave neighs/atom = 1396.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.071401569051, Press = -2.76702178688076 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -64973.321 -64973.321 -65050.771 -65050.771 299.73635 299.73635 51949.314 51949.314 -3356.9145 -3356.9145 29000 -64970.112 -64970.112 -65048.025 -65048.025 301.5286 301.5286 51943.758 51943.758 -942.48636 -942.48636 Loop time of 36.3762 on 1 procs for 1000 steps with 2000 atoms Performance: 2.375 ns/day, 10.105 hours/ns, 27.490 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.793 | 35.793 | 35.793 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25235 | 0.25235 | 0.25235 | 0.0 | 0.69 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29229 | 0.29229 | 0.29229 | 0.0 | 0.80 Other | | 0.03817 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 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: 2.79177e+06 ave 2.79177e+06 max 2.79177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791766 Ave neighs/atom = 1395.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946253662062, Press = -1.4530909236245 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -64970.112 -64970.112 -65048.025 -65048.025 301.5286 301.5286 51943.758 51943.758 -942.48636 -942.48636 30000 -64974.51 -64974.51 -65048.006 -65048.006 284.43585 284.43585 51947.835 51947.835 -2974.359 -2974.359 Loop time of 35.2605 on 1 procs for 1000 steps with 2000 atoms Performance: 2.450 ns/day, 9.795 hours/ns, 28.360 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.755 | 34.755 | 34.755 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31471 | 0.31471 | 0.31471 | 0.0 | 0.89 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17307 | 0.17307 | 0.17307 | 0.0 | 0.49 Other | | 0.01805 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16533 ave 16533 max 16533 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: 2.79218e+06 ave 2.79218e+06 max 2.79218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792176 Ave neighs/atom = 1396.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909144412137, Press = -2.6300205267974 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -64974.51 -64974.51 -65048.006 -65048.006 284.43585 284.43585 51947.835 51947.835 -2974.359 -2974.359 31000 -64971.643 -64971.643 -65044.464 -65044.464 281.82736 281.82736 51940.912 51940.912 746.61336 746.61336 Loop time of 35.8434 on 1 procs for 1000 steps with 2000 atoms Performance: 2.410 ns/day, 9.956 hours/ns, 27.899 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.361 | 35.361 | 35.361 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21251 | 0.21251 | 0.21251 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18195 | 0.18195 | 0.18195 | 0.0 | 0.51 Other | | 0.08824 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 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: 2.79274e+06 ave 2.79274e+06 max 2.79274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792738 Ave neighs/atom = 1396.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875878725404, Press = -2.35745110170043 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -64971.643 -64971.643 -65044.464 -65044.464 281.82736 281.82736 51940.912 51940.912 746.61336 746.61336 32000 -64973.337 -64973.337 -65043.586 -65043.586 271.87193 271.87193 51941.616 51941.616 248.82724 248.82724 Loop time of 35.6652 on 1 procs for 1000 steps with 2000 atoms Performance: 2.423 ns/day, 9.907 hours/ns, 28.039 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.102 | 35.102 | 35.102 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25211 | 0.25211 | 0.25211 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25271 | 0.25271 | 0.25271 | 0.0 | 0.71 Other | | 0.05816 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 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: 2.79297e+06 ave 2.79297e+06 max 2.79297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792966 Ave neighs/atom = 1396.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878386556351, Press = -0.347763037256918 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -64973.337 -64973.337 -65043.586 -65043.586 271.87193 271.87193 51941.616 51941.616 248.82724 248.82724 33000 -64971.161 -64971.161 -65045.006 -65045.006 285.78576 285.78576 51965.013 51965.013 -6781.4106 -6781.4106 Loop time of 35.9109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.406 ns/day, 9.975 hours/ns, 27.847 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.408 | 35.408 | 35.408 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24234 | 0.24234 | 0.24234 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2426 | 0.2426 | 0.2426 | 0.0 | 0.68 Other | | 0.01808 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 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: 2.79294e+06 ave 2.79294e+06 max 2.79294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792944 Ave neighs/atom = 1396.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842447475939, Press = -1.96935571913184 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -64971.161 -64971.161 -65045.006 -65045.006 285.78576 285.78576 51965.013 51965.013 -6781.4106 -6781.4106 34000 -64970.7 -64970.7 -65047.309 -65047.309 296.48689 296.48689 51937.777 51937.777 848.35343 848.35343 Loop time of 35.8742 on 1 procs for 1000 steps with 2000 atoms Performance: 2.408 ns/day, 9.965 hours/ns, 27.875 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.352 | 35.352 | 35.352 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25215 | 0.25215 | 0.25215 | 0.0 | 0.70 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21251 | 0.21251 | 0.21251 | 0.0 | 0.59 Other | | 0.05793 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 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: 2.79094e+06 ave 2.79094e+06 max 2.79094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2790944 Ave neighs/atom = 1395.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906547055532, Press = -2.10341196164825 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -64970.7 -64970.7 -65047.309 -65047.309 296.48689 296.48689 51937.777 51937.777 848.35343 848.35343 35000 -64971.145 -64971.145 -65049.557 -65049.557 303.46162 303.46162 51925.917 51925.917 4674.9439 4674.9439 Loop time of 35.6369 on 1 procs for 1000 steps with 2000 atoms Performance: 2.424 ns/day, 9.899 hours/ns, 28.061 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.215 | 35.215 | 35.215 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13131 | 0.13131 | 0.13131 | 0.0 | 0.37 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27256 | 0.27256 | 0.27256 | 0.0 | 0.76 Other | | 0.018 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 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: 2.7922e+06 ave 2.7922e+06 max 2.7922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792200 Ave neighs/atom = 1396.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90365604455, Press = -1.78993955424773 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -64971.145 -64971.145 -65049.557 -65049.557 303.46162 303.46162 51925.917 51925.917 4674.9439 4674.9439 36000 -64970.949 -64970.949 -65048.066 -65048.066 298.44832 298.44832 51938.73 51938.73 861.57428 861.57428 Loop time of 36.673 on 1 procs for 1000 steps with 2000 atoms Performance: 2.356 ns/day, 10.187 hours/ns, 27.268 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.141 | 36.141 | 36.141 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2527 | 0.2527 | 0.2527 | 0.0 | 0.69 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.22112 | 0.22112 | 0.22112 | 0.0 | 0.60 Other | | 0.05809 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530 ave 16530 max 16530 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: 2.79366e+06 ave 2.79366e+06 max 2.79366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793660 Ave neighs/atom = 1396.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905834260463, Press = -0.864440419165361 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -64970.949 -64970.949 -65048.066 -65048.066 298.44832 298.44832 51938.73 51938.73 861.57428 861.57428 37000 -64973.434 -64973.434 -65045.413 -65045.413 278.56653 278.56653 51947.579 51947.579 -1823.5932 -1823.5932 Loop time of 41.4483 on 1 procs for 1000 steps with 2000 atoms Performance: 2.085 ns/day, 11.513 hours/ns, 24.126 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.054 | 41.054 | 41.054 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18711 | 0.18711 | 0.18711 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18963 | 0.18963 | 0.18963 | 0.0 | 0.46 Other | | 0.01802 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 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: 2.79245e+06 ave 2.79245e+06 max 2.79245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792452 Ave neighs/atom = 1396.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88449246009, Press = -1.655235660688 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -64973.434 -64973.434 -65045.413 -65045.413 278.56653 278.56653 51947.579 51947.579 -1823.5932 -1823.5932 38000 -64970.506 -64970.506 -65048.311 -65048.311 301.112 301.112 51951.49 51951.49 -3209.9371 -3209.9371 Loop time of 41.8211 on 1 procs for 1000 steps with 2000 atoms Performance: 2.066 ns/day, 11.617 hours/ns, 23.911 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.109 | 41.109 | 41.109 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33317 | 0.33317 | 0.33317 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34068 | 0.34068 | 0.34068 | 0.0 | 0.81 Other | | 0.03778 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16554 ave 16554 max 16554 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: 2.79235e+06 ave 2.79235e+06 max 2.79235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792348 Ave neighs/atom = 1396.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895596449827, Press = -1.86391040733983 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -64970.506 -64970.506 -65048.311 -65048.311 301.112 301.112 51951.49 51951.49 -3209.9371 -3209.9371 39000 -64968.236 -64968.236 -65044.425 -65044.425 294.86179 294.86179 51943.193 51943.193 -220.08212 -220.08212 Loop time of 44.322 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.312 hours/ns, 22.562 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.899 | 43.899 | 43.899 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19396 | 0.19396 | 0.19396 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19066 | 0.19066 | 0.19066 | 0.0 | 0.43 Other | | 0.03799 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 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: 2.79179e+06 ave 2.79179e+06 max 2.79179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791792 Ave neighs/atom = 1395.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949602906104, Press = -1.72445218444917 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -64968.236 -64968.236 -65044.425 -65044.425 294.86179 294.86179 51943.193 51943.193 -220.08212 -220.08212 40000 -64973.047 -64973.047 -65047.262 -65047.262 287.22001 287.22001 51951.832 51951.832 -3452.1723 -3452.1723 Loop time of 43.4944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.986 ns/day, 12.082 hours/ns, 22.991 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.843 | 42.843 | 42.843 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32288 | 0.32288 | 0.32288 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23088 | 0.23088 | 0.23088 | 0.0 | 0.53 Other | | 0.09809 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 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: 2.79281e+06 ave 2.79281e+06 max 2.79281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792806 Ave neighs/atom = 1396.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990593551782, Press = -1.74565025641067 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -64973.047 -64973.047 -65047.262 -65047.262 287.22001 287.22001 51951.832 51951.832 -3452.1723 -3452.1723 41000 -64974.565 -64974.565 -65048.999 -65048.999 288.06573 288.06573 51933.213 51933.213 2028.5822 2028.5822 Loop time of 42.6716 on 1 procs for 1000 steps with 2000 atoms Performance: 2.025 ns/day, 11.853 hours/ns, 23.435 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.99 | 41.99 | 41.99 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31338 | 0.31338 | 0.31338 | 0.0 | 0.73 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35003 | 0.35003 | 0.35003 | 0.0 | 0.82 Other | | 0.01791 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 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: 2.79222e+06 ave 2.79222e+06 max 2.79222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792216 Ave neighs/atom = 1396.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.987896749882, Press = -1.9038894341424 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -64974.565 -64974.565 -65048.999 -65048.999 288.06573 288.06573 51933.213 51933.213 2028.5822 2028.5822 42000 -64972.147 -64972.147 -65048.373 -65048.373 295.00206 295.00206 51934.775 51934.775 1582.3764 1582.3764 Loop time of 41.8304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.065 ns/day, 11.620 hours/ns, 23.906 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.148 | 41.148 | 41.148 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27305 | 0.27305 | 0.27305 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33106 | 0.33106 | 0.33106 | 0.0 | 0.79 Other | | 0.07805 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 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: 2.79261e+06 ave 2.79261e+06 max 2.79261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792614 Ave neighs/atom = 1396.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.999757965907, Press = -1.06240095094918 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -64972.147 -64972.147 -65048.373 -65048.373 295.00206 295.00206 51934.775 51934.775 1582.3764 1582.3764 43000 -64968.798 -64968.798 -65044.486 -65044.486 292.9203 292.9203 51932.744 51932.744 3181.4375 3181.4375 Loop time of 40.1264 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.146 hours/ns, 24.921 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.484 | 39.484 | 39.484 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29334 | 0.29334 | 0.29334 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25094 | 0.25094 | 0.25094 | 0.0 | 0.63 Other | | 0.09816 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 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: 2.79339e+06 ave 2.79339e+06 max 2.79339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793394 Ave neighs/atom = 1396.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.054847932942, Press = -1.28572973048087 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -64968.798 -64968.798 -65044.486 -65044.486 292.9203 292.9203 51932.744 51932.744 3181.4375 3181.4375 44000 -64973.39 -64973.39 -65048.414 -65048.414 290.35192 290.35192 51935.94 51935.94 1381.0669 1381.0669 Loop time of 37.3951 on 1 procs for 1000 steps with 2000 atoms Performance: 2.310 ns/day, 10.388 hours/ns, 26.741 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.703 | 36.703 | 36.703 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29267 | 0.29267 | 0.29267 | 0.0 | 0.78 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34165 | 0.34165 | 0.34165 | 0.0 | 0.91 Other | | 0.05807 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16552 ave 16552 max 16552 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: 2.79306e+06 ave 2.79306e+06 max 2.79306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793060 Ave neighs/atom = 1396.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.108895021342, Press = -1.1377679929241 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -64973.39 -64973.39 -65048.414 -65048.414 290.35192 290.35192 51935.94 51935.94 1381.0669 1381.0669 45000 -64974.253 -64974.253 -65048.153 -65048.153 286.004 286.004 51939.336 51939.336 148.7605 148.7605 Loop time of 35.94 on 1 procs for 1000 steps with 2000 atoms Performance: 2.404 ns/day, 9.983 hours/ns, 27.824 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.365 | 35.365 | 35.365 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2844 | 0.2844 | 0.2844 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23237 | 0.23237 | 0.23237 | 0.0 | 0.65 Other | | 0.05806 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16540 ave 16540 max 16540 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: 2.79286e+06 ave 2.79286e+06 max 2.79286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792864 Ave neighs/atom = 1396.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.112459356653, Press = -0.793415921256904 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -64974.253 -64974.253 -65048.153 -65048.153 286.004 286.004 51939.336 51939.336 148.7605 148.7605 46000 -64971.832 -64971.832 -65047.601 -65047.601 293.23578 293.23578 51950.789 51950.789 -3373.903 -3373.903 Loop time of 34.8641 on 1 procs for 1000 steps with 2000 atoms Performance: 2.478 ns/day, 9.684 hours/ns, 28.683 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.291 | 34.291 | 34.291 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20306 | 0.20306 | 0.20306 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32217 | 0.32217 | 0.32217 | 0.0 | 0.92 Other | | 0.04813 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16538 ave 16538 max 16538 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: 2.7925e+06 ave 2.7925e+06 max 2.7925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792496 Ave neighs/atom = 1396.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.028183483905, Press = -1.01220518916358 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -64971.832 -64971.832 -65047.601 -65047.601 293.23578 293.23578 51950.789 51950.789 -3373.903 -3373.903 47000 -64970.82 -64970.82 -65043.986 -65043.986 283.16042 283.16042 51944.907 51944.907 -1409.148 -1409.148 Loop time of 32.0487 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.902 hours/ns, 31.203 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.646 | 31.646 | 31.646 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19224 | 0.19224 | 0.19224 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15217 | 0.15217 | 0.15217 | 0.0 | 0.47 Other | | 0.05798 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16549 ave 16549 max 16549 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: 2.79235e+06 ave 2.79235e+06 max 2.79235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792354 Ave neighs/atom = 1396.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.059769668636, Press = -1.47140816867307 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -64970.82 -64970.82 -65043.986 -65043.986 283.16042 283.16042 51944.907 51944.907 -1409.148 -1409.148 48000 -64969.439 -64969.439 -65047.027 -65047.027 300.27437 300.27437 51943.174 51943.174 -735.70524 -735.70524 Loop time of 32.0198 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.894 hours/ns, 31.231 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.527 | 31.527 | 31.527 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34244 | 0.34244 | 0.34244 | 0.0 | 1.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.41 Other | | 0.01806 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16545 ave 16545 max 16545 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: 2.79221e+06 ave 2.79221e+06 max 2.79221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792214 Ave neighs/atom = 1396.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.064880061006, Press = -1.45701130387858 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -64969.439 -64969.439 -65047.027 -65047.027 300.27437 300.27437 51943.174 51943.174 -735.70524 -735.70524 49000 -64971.883 -64971.883 -65048.47 -65048.47 296.40058 296.40058 51925.177 51925.177 4722.5822 4722.5822 Loop time of 32.237 on 1 procs for 1000 steps with 2000 atoms Performance: 2.680 ns/day, 8.955 hours/ns, 31.020 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.675 | 31.675 | 31.675 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33177 | 0.33177 | 0.33177 | 0.0 | 1.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.47 Other | | 0.07787 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 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: 2.79335e+06 ave 2.79335e+06 max 2.79335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793354 Ave neighs/atom = 1396.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.096407713722, Press = -0.901806189050387 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -64971.883 -64971.883 -65048.47 -65048.47 296.40058 296.40058 51925.177 51925.177 4722.5822 4722.5822 50000 -64967.302 -64967.302 -65045.246 -65045.246 301.65362 301.65362 51948.713 51948.713 -1982.3598 -1982.3598 Loop time of 30.3756 on 1 procs for 1000 steps with 2000 atoms Performance: 2.844 ns/day, 8.438 hours/ns, 32.921 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.803 | 29.803 | 29.803 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2122 | 0.2122 | 0.2122 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26258 | 0.26258 | 0.26258 | 0.0 | 0.86 Other | | 0.098 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16547 ave 16547 max 16547 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: 2.79358e+06 ave 2.79358e+06 max 2.79358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793580 Ave neighs/atom = 1396.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.131766713022, Press = -0.843942363243904 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -64967.302 -64967.302 -65045.246 -65045.246 301.65362 301.65362 51948.713 51948.713 -1982.3598 -1982.3598 51000 -64972.852 -64972.852 -65047.269 -65047.269 288.00375 288.00375 51939.595 51939.595 265.11408 265.11408 Loop time of 32.6178 on 1 procs for 1000 steps with 2000 atoms Performance: 2.649 ns/day, 9.060 hours/ns, 30.658 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.055 | 32.055 | 32.055 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31213 | 0.31213 | 0.31213 | 0.0 | 0.96 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19271 | 0.19271 | 0.19271 | 0.0 | 0.59 Other | | 0.05812 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16537 ave 16537 max 16537 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: 2.79238e+06 ave 2.79238e+06 max 2.79238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792380 Ave neighs/atom = 1396.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.183230599506, Press = -1.54419351242784 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -64972.852 -64972.852 -65047.269 -65047.269 288.00375 288.00375 51939.595 51939.595 265.11408 265.11408 52000 -64970.807 -64970.807 -65045.93 -65045.93 290.73524 290.73524 51924.889 51924.889 4975.4848 4975.4848 Loop time of 37.777 on 1 procs for 1000 steps with 2000 atoms Performance: 2.287 ns/day, 10.494 hours/ns, 26.471 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.242 | 37.242 | 37.242 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19267 | 0.19267 | 0.19267 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28431 | 0.28431 | 0.28431 | 0.0 | 0.75 Other | | 0.05835 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16557 ave 16557 max 16557 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: 2.79283e+06 ave 2.79283e+06 max 2.79283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792834 Ave neighs/atom = 1396.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.146767211914, Press = -1.11717360615158 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -64970.807 -64970.807 -65045.93 -65045.93 290.73524 290.73524 51924.889 51924.889 4975.4848 4975.4848 53000 -64973.967 -64973.967 -65047.323 -65047.323 283.89493 283.89493 51918.383 51918.383 7051.7462 7051.7462 Loop time of 37.4469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.307 ns/day, 10.402 hours/ns, 26.704 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.027 | 37.027 | 37.027 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18818 | 0.18818 | 0.18818 | 0.0 | 0.50 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.21349 | 0.21349 | 0.21349 | 0.0 | 0.57 Other | | 0.0182 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16555 ave 16555 max 16555 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: 2.79304e+06 ave 2.79304e+06 max 2.79304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793044 Ave neighs/atom = 1396.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090465768536, Press = -0.30407996870336 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -64973.967 -64973.967 -65047.323 -65047.323 283.89493 283.89493 51918.383 51918.383 7051.7462 7051.7462 54000 -64970.426 -64970.426 -65047.458 -65047.458 298.12444 298.12444 51939.497 51939.497 790.80775 790.80775 Loop time of 38.9519 on 1 procs for 1000 steps with 2000 atoms Performance: 2.218 ns/day, 10.820 hours/ns, 25.673 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.377 | 38.377 | 38.377 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26212 | 0.26212 | 0.26212 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29458 | 0.29458 | 0.29458 | 0.0 | 0.76 Other | | 0.01803 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16544 ave 16544 max 16544 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: 2.79354e+06 ave 2.79354e+06 max 2.79354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793544 Ave neighs/atom = 1396.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.06924818092, Press = -0.803901797934068 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -64970.426 -64970.426 -65047.458 -65047.458 298.12444 298.12444 51939.497 51939.497 790.80775 790.80775 55000 -64969.811 -64969.811 -65045.496 -65045.496 292.90811 292.90811 51953.529 51953.529 -3602.2274 -3602.2274 Loop time of 37.9539 on 1 procs for 1000 steps with 2000 atoms Performance: 2.276 ns/day, 10.543 hours/ns, 26.348 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.169 | 37.169 | 37.169 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33323 | 0.33323 | 0.33323 | 0.0 | 0.88 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43323 | 0.43323 | 0.43323 | 0.0 | 1.14 Other | | 0.01827 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16551 ave 16551 max 16551 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: 2.79258e+06 ave 2.79258e+06 max 2.79258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792578 Ave neighs/atom = 1396.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062730479864, Press = -1.09113993238057 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -64969.811 -64969.811 -65045.496 -65045.496 292.90811 292.90811 51953.529 51953.529 -3602.2274 -3602.2274 56000 -64972.151 -64972.151 -65049.26 -65049.26 298.42187 298.42187 51943.128 51943.128 -1136.6315 -1136.6315 Loop time of 33.6513 on 1 procs for 1000 steps with 2000 atoms Performance: 2.568 ns/day, 9.348 hours/ns, 29.717 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.298 | 33.298 | 33.298 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22083 | 0.22083 | 0.22083 | 0.0 | 0.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11505 | 0.11505 | 0.11505 | 0.0 | 0.34 Other | | 0.01764 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16546 ave 16546 max 16546 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: 2.79233e+06 ave 2.79233e+06 max 2.79233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792332 Ave neighs/atom = 1396.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111846843105, Press = -1.02433118154833 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -64972.151 -64972.151 -65049.26 -65049.26 298.42187 298.42187 51943.128 51943.128 -1136.6315 -1136.6315 57000 -64970.524 -64970.524 -65044.463 -65044.463 286.14889 286.14889 51946.66 51946.66 -1722.3472 -1722.3472 Loop time of 36.102 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.028 hours/ns, 27.699 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.441 | 35.441 | 35.441 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33162 | 0.33162 | 0.33162 | 0.0 | 0.92 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27155 | 0.27155 | 0.27155 | 0.0 | 0.75 Other | | 0.05814 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16559 ave 16559 max 16559 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: 2.79235e+06 ave 2.79235e+06 max 2.79235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792346 Ave neighs/atom = 1396.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.126532794531, Press = -0.940826944055769 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -64970.524 -64970.524 -65044.463 -65044.463 286.14889 286.14889 51946.66 51946.66 -1722.3472 -1722.3472 58000 -64970.931 -64970.931 -65047.331 -65047.331 295.67697 295.67697 51933.848 51933.848 1665.012 1665.012 Loop time of 35.8824 on 1 procs for 1000 steps with 2000 atoms Performance: 2.408 ns/day, 9.967 hours/ns, 27.869 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.279 | 35.279 | 35.279 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39159 | 0.39159 | 0.39159 | 0.0 | 1.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17379 | 0.17379 | 0.17379 | 0.0 | 0.48 Other | | 0.03813 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16535 ave 16535 max 16535 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: 2.79225e+06 ave 2.79225e+06 max 2.79225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792254 Ave neighs/atom = 1396.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.121825552349, Press = -0.918095076720357 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -64970.931 -64970.931 -65047.331 -65047.331 295.67697 295.67697 51933.848 51933.848 1665.012 1665.012 59000 -64971.358 -64971.358 -65047.798 -65047.798 295.83323 295.83323 51954.709 51954.709 -4343.5479 -4343.5479 Loop time of 37.5667 on 1 procs for 1000 steps with 2000 atoms Performance: 2.300 ns/day, 10.435 hours/ns, 26.619 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.867 | 36.867 | 36.867 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30225 | 0.30225 | 0.30225 | 0.0 | 0.80 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.37881 | 0.37881 | 0.37881 | 0.0 | 1.01 Other | | 0.01827 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 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: 2.79314e+06 ave 2.79314e+06 max 2.79314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793142 Ave neighs/atom = 1396.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.147742092273, Press = -1.14128775888872 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -64971.358 -64971.358 -65047.798 -65047.798 295.83323 295.83323 51954.709 51954.709 -4343.5479 -4343.5479 60000 -64972.837 -64972.837 -65047.615 -65047.615 289.39758 289.39758 51942.979 51942.979 -804.14079 -804.14079 Loop time of 34.6335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.495 ns/day, 9.620 hours/ns, 28.874 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.209 | 34.209 | 34.209 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1919 | 0.1919 | 0.1919 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19438 | 0.19438 | 0.19438 | 0.0 | 0.56 Other | | 0.03813 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16541 ave 16541 max 16541 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: 2.79181e+06 ave 2.79181e+06 max 2.79181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791810 Ave neighs/atom = 1395.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.142018532822, Press = -1.68147678225019 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -64972.837 -64972.837 -65047.615 -65047.615 289.39758 289.39758 51942.979 51942.979 -804.14079 -804.14079 61000 -64971.971 -64971.971 -65047.927 -65047.927 293.95854 293.95854 51932.955 51932.955 2592.1001 2592.1001 Loop time of 36.0339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.398 ns/day, 10.009 hours/ns, 27.752 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.67 | 35.67 | 35.67 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21088 | 0.21088 | 0.21088 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.37 Other | | 0.01797 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16542 ave 16542 max 16542 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: 2.79241e+06 ave 2.79241e+06 max 2.79241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792408 Ave neighs/atom = 1396.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.172243656426, Press = -0.934545573621609 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -64971.971 -64971.971 -65047.927 -65047.927 293.95854 293.95854 51932.955 51932.955 2592.1001 2592.1001 62000 -64971.675 -64971.675 -65047.264 -65047.264 292.53548 292.53548 51922.607 51922.607 5808.9177 5808.9177 Loop time of 35.8109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.924 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.236 | 35.236 | 35.236 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26192 | 0.26192 | 0.26192 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26483 | 0.26483 | 0.26483 | 0.0 | 0.74 Other | | 0.04806 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 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: 2.79292e+06 ave 2.79292e+06 max 2.79292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792916 Ave neighs/atom = 1396.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.197698937695, Press = -0.597253833412198 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -64971.675 -64971.675 -65047.264 -65047.264 292.53548 292.53548 51922.607 51922.607 5808.9177 5808.9177 63000 -64971.388 -64971.388 -65045.957 -65045.957 288.58946 288.58946 51933.47 51933.47 2328.7634 2328.7634 Loop time of 34.1223 on 1 procs for 1000 steps with 2000 atoms Performance: 2.532 ns/day, 9.478 hours/ns, 29.306 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.6 | 33.6 | 33.6 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30184 | 0.30184 | 0.30184 | 0.0 | 0.88 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2017 | 0.2017 | 0.2017 | 0.0 | 0.59 Other | | 0.01825 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16553 ave 16553 max 16553 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: 2.79323e+06 ave 2.79323e+06 max 2.79323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2793228 Ave neighs/atom = 1396.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215477258313, Press = 0.255906603690646 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -64971.388 -64971.388 -65045.957 -65045.957 288.58946 288.58946 51933.47 51933.47 2328.7634 2328.7634 64000 -64973.347 -64973.347 -65048.908 -65048.908 292.42762 292.42762 51961.787 51961.787 -6503.2529 -6503.2529 Loop time of 33.3743 on 1 procs for 1000 steps with 2000 atoms Performance: 2.589 ns/day, 9.271 hours/ns, 29.963 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.873 | 32.873 | 32.873 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22892 | 0.22892 | 0.22892 | 0.0 | 0.69 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21389 | 0.21389 | 0.21389 | 0.0 | 0.64 Other | | 0.0581 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16556 ave 16556 max 16556 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: 2.79276e+06 ave 2.79276e+06 max 2.79276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792764 Ave neighs/atom = 1396.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.178636960564, Press = -0.959984662855392 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -64973.347 -64973.347 -65048.908 -65048.908 292.42762 292.42762 51961.787 51961.787 -6503.2529 -6503.2529 65000 -64971.273 -64971.273 -65046.45 -65046.45 290.94535 290.94535 51947.552 51947.552 -2351.249 -2351.249 Loop time of 32.8279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.632 ns/day, 9.119 hours/ns, 30.462 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.334 | 32.334 | 32.334 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26142 | 0.26142 | 0.26142 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21488 | 0.21488 | 0.21488 | 0.0 | 0.65 Other | | 0.01794 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 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: 2.79118e+06 ave 2.79118e+06 max 2.79118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2791176 Ave neighs/atom = 1395.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.157435942082, Press = -1.09015447247296 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -64971.273 -64971.273 -65046.45 -65046.45 290.94535 290.94535 51947.552 51947.552 -2351.249 -2351.249 66000 -64971.495 -64971.495 -65047.717 -65047.717 294.9862 294.9862 51934.707 51934.707 1919.9292 1919.9292 Loop time of 33.2045 on 1 procs for 1000 steps with 2000 atoms Performance: 2.602 ns/day, 9.223 hours/ns, 30.116 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.768 | 32.768 | 32.768 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22384 | 0.22384 | 0.22384 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.47 Other | | 0.05827 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16543 ave 16543 max 16543 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: 2.79217e+06 ave 2.79217e+06 max 2.79217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792168 Ave neighs/atom = 1396.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.147503166237, Press = -0.842887829378695 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -64971.495 -64971.495 -65047.717 -65047.717 294.9862 294.9862 51934.707 51934.707 1919.9292 1919.9292 67000 -64963.804 -64963.804 -65044.005 -65044.005 310.38688 310.38688 51925.665 51925.665 5121.3601 5121.3601 Loop time of 33.1251 on 1 procs for 1000 steps with 2000 atoms Performance: 2.608 ns/day, 9.201 hours/ns, 30.189 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.669 | 32.669 | 32.669 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2018 | 0.2018 | 0.2018 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19504 | 0.19504 | 0.19504 | 0.0 | 0.59 Other | | 0.05912 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16561 ave 16561 max 16561 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: 2.79297e+06 ave 2.79297e+06 max 2.79297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2792974 Ave neighs/atom = 1396.49 Neighbor list builds = 0 Dangerous builds = 0 51940.6362333934 LAMMPS calculation completed