LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.4300000 5.4300000 5.4300000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.300000 54.300000 54.300000) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 160103.0063146 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36778.255 -36778.255 -37039.999 -37039.999 253.15 253.15 160103.01 160103.01 1746.2118 1746.2118 1000 -36482.93 -36482.93 -36756.284 -36756.284 264.37743 264.37743 162562.01 162562.01 -622.8048 -622.8048 Loop time of 89.4497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.966 ns/day, 24.847 hours/ns, 11.179 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.649 | 88.649 | 88.649 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12497 | 0.12497 | 0.12497 | 0.0 | 0.14 Output | 6.56e-05 | 6.56e-05 | 6.56e-05 | 0.0 | 0.00 Modify | 0.5902 | 0.5902 | 0.5902 | 0.0 | 0.66 Other | | 0.08599 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36482.93 -36482.93 -36756.284 -36756.284 264.37743 264.37743 162562.01 162562.01 -622.8048 -622.8048 2000 -36511.647 -36511.647 -36779.387 -36779.387 258.94772 258.94772 162361.59 162361.59 -318.66855 -318.66855 Loop time of 95.9827 on 1 procs for 1000 steps with 8000 atoms Performance: 0.900 ns/day, 26.662 hours/ns, 10.419 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.119 | 95.119 | 95.119 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14673 | 0.14673 | 0.14673 | 0.0 | 0.15 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.68385 | 0.68385 | 0.68385 | 0.0 | 0.71 Other | | 0.03339 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573282.0 ave 573282 max 573282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573282 Ave neighs/atom = 71.660250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36339.473 -36339.473 -36667.607 -36667.607 317.35908 317.35908 163086.42 163086.42 383.23973 383.23973 3000 -36315.521 -36315.521 -36660.601 -36660.601 333.74849 333.74849 163162.58 163162.58 454.04499 454.04499 Loop time of 96.9685 on 1 procs for 1000 steps with 8000 atoms Performance: 0.891 ns/day, 26.936 hours/ns, 10.313 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.062 | 96.062 | 96.062 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12593 | 0.12593 | 0.12593 | 0.0 | 0.13 Output | 5.66e-05 | 5.66e-05 | 5.66e-05 | 0.0 | 0.00 Modify | 0.73634 | 0.73634 | 0.73634 | 0.0 | 0.76 Other | | 0.0442 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593.00 ave 8593 max 8593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575184.0 ave 575184 max 575184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575184 Ave neighs/atom = 71.898000 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) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36315.521 -36315.521 -36660.601 -36660.601 333.74849 333.74849 163162.58 163162.58 454.04499 454.04499 4000 -36334.277 -36334.277 -36671.359 -36671.359 326.01325 326.01325 163124.19 163124.19 101.09337 101.09337 Loop time of 94.1567 on 1 procs for 1000 steps with 8000 atoms Performance: 0.918 ns/day, 26.155 hours/ns, 10.621 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.291 | 93.291 | 93.291 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2084 | 0.2084 | 0.2084 | 0.0 | 0.22 Output | 5.95e-05 | 5.95e-05 | 5.95e-05 | 0.0 | 0.00 Modify | 0.59172 | 0.59172 | 0.59172 | 0.0 | 0.63 Other | | 0.0656 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575270.0 ave 575270 max 575270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575270 Ave neighs/atom = 71.908750 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) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36334.277 -36334.277 -36671.359 -36671.359 326.01325 326.01325 163124.19 163124.19 101.09337 101.09337 5000 -36318.583 -36318.583 -36668.122 -36668.122 338.06121 338.06121 163192.85 163192.85 -0.26953519 -0.26953519 Loop time of 98.1307 on 1 procs for 1000 steps with 8000 atoms Performance: 0.880 ns/day, 27.259 hours/ns, 10.190 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.272 | 97.272 | 97.272 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10498 | 0.10498 | 0.10498 | 0.0 | 0.11 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.71888 | 0.71888 | 0.71888 | 0.0 | 0.73 Other | | 0.03516 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593.00 ave 8593 max 8593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574696.0 ave 574696 max 574696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574696 Ave neighs/atom = 71.837000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.096994018632, Press = 84.3772059724475 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36318.583 -36318.583 -36668.122 -36668.122 338.06121 338.06121 163192.85 163192.85 -0.26953519 -0.26953519 6000 -36332.476 -36332.476 -36668.781 -36668.781 325.26156 325.26156 163119.75 163119.75 223.97185 223.97185 Loop time of 97.9104 on 1 procs for 1000 steps with 8000 atoms Performance: 0.882 ns/day, 27.197 hours/ns, 10.213 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.124 | 97.124 | 97.124 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10815 | 0.10815 | 0.10815 | 0.0 | 0.11 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.60416 | 0.60416 | 0.60416 | 0.0 | 0.62 Other | | 0.07395 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574710.0 ave 574710 max 574710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574710 Ave neighs/atom = 71.838750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.171882755108, Press = 7.61233039042642 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36332.476 -36332.476 -36668.781 -36668.781 325.26156 325.26156 163119.75 163119.75 223.97185 223.97185 7000 -36320.873 -36320.873 -36663.714 -36663.714 331.58327 331.58327 163144.51 163144.51 349.63856 349.63856 Loop time of 95.451 on 1 procs for 1000 steps with 8000 atoms Performance: 0.905 ns/day, 26.514 hours/ns, 10.477 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 | 94.547 | 94.547 | 94.547 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12062 | 0.12062 | 0.12062 | 0.0 | 0.13 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.68825 | 0.68825 | 0.68825 | 0.0 | 0.72 Other | | 0.0947 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575036.0 ave 575036 max 575036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575036 Ave neighs/atom = 71.879500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.334986278448, Press = 9.3175607448945 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36320.873 -36320.873 -36663.714 -36663.714 331.58327 331.58327 163144.51 163144.51 349.63856 349.63856 8000 -36328.815 -36328.815 -36670.535 -36670.535 330.49916 330.49916 162980.44 162980.44 1059.5392 1059.5392 Loop time of 96.9388 on 1 procs for 1000 steps with 8000 atoms Performance: 0.891 ns/day, 26.927 hours/ns, 10.316 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.112 | 96.112 | 96.112 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09969 | 0.09969 | 0.09969 | 0.0 | 0.10 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.67322 | 0.67322 | 0.67322 | 0.0 | 0.69 Other | | 0.0541 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574856.0 ave 574856 max 574856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574856 Ave neighs/atom = 71.857000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.180810407102, Press = -6.53404872913289 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36328.815 -36328.815 -36670.535 -36670.535 330.49916 330.49916 162980.44 162980.44 1059.5392 1059.5392 9000 -36323.111 -36323.111 -36667.239 -36667.239 332.8279 332.8279 163358.56 163358.56 -1023.3665 -1023.3665 Loop time of 96.9123 on 1 procs for 1000 steps with 8000 atoms Performance: 0.892 ns/day, 26.920 hours/ns, 10.319 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.009 | 96.009 | 96.009 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.12 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.66071 | 0.66071 | 0.66071 | 0.0 | 0.68 Other | | 0.1223 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574642.0 ave 574642 max 574642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574642 Ave neighs/atom = 71.830250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.252324428104, Press = -1.66313622304644 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36323.111 -36323.111 -36667.239 -36667.239 332.8279 332.8279 163358.56 163358.56 -1023.3665 -1023.3665 10000 -36327.607 -36327.607 -36673.536 -36673.536 334.56942 334.56942 163162.87 163162.87 -54.348502 -54.348502 Loop time of 95.6246 on 1 procs for 1000 steps with 8000 atoms Performance: 0.904 ns/day, 26.562 hours/ns, 10.458 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.789 | 94.789 | 94.789 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10172 | 0.10172 | 0.10172 | 0.0 | 0.11 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.67728 | 0.67728 | 0.67728 | 0.0 | 0.71 Other | | 0.05672 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8592.00 ave 8592 max 8592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573576.0 ave 573576 max 573576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573576 Ave neighs/atom = 71.697000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.174290433907, Press = 2.60190033253624 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36327.607 -36327.607 -36673.536 -36673.536 334.56942 334.56942 163162.87 163162.87 -54.348502 -54.348502 11000 -36325.856 -36325.856 -36672.436 -36672.436 335.19931 335.19931 163109.14 163109.14 307.92823 307.92823 Loop time of 94.7882 on 1 procs for 1000 steps with 8000 atoms Performance: 0.912 ns/day, 26.330 hours/ns, 10.550 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.917 | 93.917 | 93.917 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19881 | 0.19881 | 0.19881 | 0.0 | 0.21 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.61849 | 0.61849 | 0.61849 | 0.0 | 0.65 Other | | 0.054 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593.00 ave 8593 max 8593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573984.0 ave 573984 max 573984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573984 Ave neighs/atom = 71.748000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296574609408, Press = -1.33048459142928 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36325.856 -36325.856 -36672.436 -36672.436 335.19931 335.19931 163109.14 163109.14 307.92823 307.92823 12000 -36318.208 -36318.208 -36664.885 -36664.885 335.29295 335.29295 163229.76 163229.76 -176.36918 -176.36918 Loop time of 89.1626 on 1 procs for 1000 steps with 8000 atoms Performance: 0.969 ns/day, 24.767 hours/ns, 11.215 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.248 | 88.248 | 88.248 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079902 | 0.079902 | 0.079902 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.76301 | 0.76301 | 0.76301 | 0.0 | 0.86 Other | | 0.07173 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573922.0 ave 573922 max 573922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573922 Ave neighs/atom = 71.740250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.378420046647, Press = 0.102128333818778 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36318.208 -36318.208 -36664.885 -36664.885 335.29295 335.29295 163229.76 163229.76 -176.36918 -176.36918 13000 -36329.078 -36329.078 -36667.579 -36667.579 327.38487 327.38487 163119.1 163119.1 275.2464 275.2464 Loop time of 90.7702 on 1 procs for 1000 steps with 8000 atoms Performance: 0.952 ns/day, 25.214 hours/ns, 11.017 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.873 | 89.873 | 89.873 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14463 | 0.14463 | 0.14463 | 0.0 | 0.16 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.68755 | 0.68755 | 0.68755 | 0.0 | 0.76 Other | | 0.06544 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8590.00 ave 8590 max 8590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574788.0 ave 574788 max 574788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574788 Ave neighs/atom = 71.848500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489357476589, Press = 1.85437941172783 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36329.078 -36329.078 -36667.579 -36667.579 327.38487 327.38487 163119.1 163119.1 275.2464 275.2464 14000 -36329.719 -36329.719 -36672.027 -36672.027 331.06819 331.06819 163057.63 163057.63 576.78045 576.78045 Loop time of 93.1259 on 1 procs for 1000 steps with 8000 atoms Performance: 0.928 ns/day, 25.868 hours/ns, 10.738 timesteps/s 49.0% CP0.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.777 | 89.777 | 89.777 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061475 | 0.061475 | 0.061475 | 0.0 | 0.07 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.62699 | 0.62699 | 0.62699 | 0.0 | 0.69 Other | | 0.03333 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572434.0 ave 572434 max 572434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572434 Ave neighs/atom = 71.554250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.070676982082, Press = -2.66800609859083 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36465.17 -36465.17 -36743.637 -36743.637 269.32286 269.32286 162621.05 162621.05 -436.69099 -436.69099 15000 -36462.573 -36462.573 -36747.116 -36747.116 275.20008 275.20008 162652.87 162652.87 -647.15658 -647.15658 Loop time of 92.4679 on 1 procs for 1000 steps with 8000 atoms Performance: 0.934 ns/day, 25.686 hours/ns, 10.815 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.593 | 91.593 | 91.593 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.17 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.66088 | 0.66088 | 0.66088 | 0.0 | 0.71 Other | | 0.05319 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573358.0 ave 573358 max 573358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573358 Ave neighs/atom = 71.669750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.04239499516, Press = -4.41536184298568 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36462.573 -36462.573 -36747.116 -36747.116 275.20008 275.20008 162652.87 162652.87 -647.15658 -647.15658 16000 -36454.287 -36454.287 -36733.349 -36733.349 269.89887 269.89887 162488.42 162488.42 826.40609 826.40609 Loop time of 92.2733 on 1 procs for 1000 steps with 8000 atoms Performance: 0.936 ns/day, 25.631 hours/ns, 10.837 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.42 | 91.42 | 91.42 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14051 | 0.14051 | 0.14051 | 0.0 | 0.15 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.65934 | 0.65934 | 0.65934 | 0.0 | 0.71 Other | | 0.09388 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597.00 ave 8597 max 8597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573332.0 ave 573332 max 573332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573332 Ave neighs/atom = 71.666500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.610113909299, Press = 1.50030550903245 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36324.071 -36324.071 -36673.03 -36673.03 337.49973 337.49973 163062.9 163062.9 547.48515 547.48515 17000 -36322.455 -36322.455 -36675.608 -36675.608 341.5565 341.5565 163194.87 163194.87 -254.99124 -254.99124 Loop time of 91.8049 on 1 procs for 1000 steps with 8000 atoms Performance: 0.941 ns/day, 25.501 hours/ns, 10.893 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.83 | 90.83 | 90.83 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18013 | 0.18013 | 0.18013 | 0.0 | 0.20 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.70091 | 0.70091 | 0.70091 | 0.0 | 0.76 Other | | 0.09375 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598.00 ave 8598 max 8598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574126.0 ave 574126 max 574126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574126 Ave neighs/atom = 71.765750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.599813850988, Press = -1.14460512120494 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36322.455 -36322.455 -36675.608 -36675.608 341.5565 341.5565 163194.87 163194.87 -254.99124 -254.99124 18000 -36328.727 -36328.727 -36670.986 -36670.986 331.02011 331.02011 163274.74 163274.74 -715.38768 -715.38768 Loop time of 87.4454 on 1 procs for 1000 steps with 8000 atoms Performance: 0.988 ns/day, 24.290 hours/ns, 11.436 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.652 | 86.652 | 86.652 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15972 | 0.15972 | 0.15972 | 0.0 | 0.18 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.60051 | 0.60051 | 0.60051 | 0.0 | 0.69 Other | | 0.03348 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572774.0 ave 572774 max 572774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572774 Ave neighs/atom = 71.596750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60695351641, Press = 0.521455149473058 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36328.727 -36328.727 -36670.986 -36670.986 331.02011 331.02011 163274.74 163274.74 -715.38768 -715.38768 19000 -36320.507 -36320.507 -36669.092 -36669.092 337.13829 337.13829 163162.87 163162.87 107.77078 107.77078 Loop time of 90.1281 on 1 procs for 1000 steps with 8000 atoms Performance: 0.959 ns/day, 25.036 hours/ns, 11.095 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.173 | 89.173 | 89.173 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18483 | 0.18483 | 0.18483 | 0.0 | 0.21 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.73642 | 0.73642 | 0.73642 | 0.0 | 0.82 Other | | 0.03372 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596.00 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573794.0 ave 573794 max 573794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573794 Ave neighs/atom = 71.724250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.55047472348, Press = 0.842673324696704 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36320.507 -36320.507 -36669.092 -36669.092 337.13829 337.13829 163162.87 163162.87 107.77078 107.77078 20000 -36328.188 -36328.188 -36667.732 -36667.732 328.39491 328.39491 163140.73 163140.73 173.9591 173.9591 Loop time of 84.5529 on 1 procs for 1000 steps with 8000 atoms Performance: 1.022 ns/day, 23.487 hours/ns, 11.827 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.921 | 83.921 | 83.921 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.15 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.44685 | 0.44685 | 0.44685 | 0.0 | 0.53 Other | | 0.05473 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8588.00 ave 8588 max 8588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574182.0 ave 574182 max 574182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574182 Ave neighs/atom = 71.772750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.473122459439, Press = 0.0254908050841287 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36328.188 -36328.188 -36667.732 -36667.732 328.39491 328.39491 163140.73 163140.73 173.9591 173.9591 21000 -36323.374 -36323.374 -36669.006 -36669.006 334.28262 3249.72851 162334.53 162334.53 520.51944 520.51944 Loop time of 86.3343 on 1 procs for 1000 steps with 8000 atoms Performance: 1.001 ns/day, 23.982 hours/ns, 11.583 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.625 | 85.625 | 85.625 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08056 | 0.08056 | 0.08056 | 0.0 | 0.09 Output | 6.52e-05 | 6.52e-05 | 6.52e-05 | 0.0 | 0.00 Modify | 0.55479 | 0.55479 | 0.55479 | 0.0 | 0.64 Other | | 0.07361 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572668.0 ave 572668 max 572668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572668 Ave neighs/atom = 71.583500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.366189338207, Press = -0.103683288441113 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36501.113 -36501.113 -36759.32 -36759.32 249.72851 249.72851 162334.53 162334.53 520.51944 520.51944 22000 -36505.371 -36505.371 -36761.449 -36761.449 247.66977 247.66977 162447.15 162447.15 -277.64669 -277.64669 Loop time of 86.4894 on 1 procs for 1000 steps with 8000 atoms Performance: 0.999 ns/day, 24.025 hours/ns, 11.562 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.798 | 85.798 | 85.798 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060336 | 0.060336 | 0.060336 | 0.0 | 0.07 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.55779 | 0.55779 | 0.55779 | 0.0 | 0.64 Other | | 0.0733 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573844.0 ave 573844 max 573844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573844 Ave neighs/atom = 71.730500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.281090126396, Press = 0.939979381078502 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36505.371 -36505.371 -36761.449 -36761.449 247.66977 247.66977 162447.15 162447.15 -277.64669 -277.64669 23000 -36500.379 -36500.379 -36761.506 -36761.506 252.55246 252.55246 162355.44 162355.44 372.08615 372.08615 Loop time of 84.0398 on 1 procs for 1000 steps with 8000 atoms Performance: 1.028 ns/day, 23.344 hours/ns, 11.899 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.268 | 83.268 | 83.268 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13961 | 0.13961 | 0.13961 | 0.0 | 0.17 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.59931 | 0.59931 | 0.59931 | 0.0 | 0.71 Other | | 0.03295 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573824.0 ave 573824 max 573824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573824 Ave neighs/atom = 71.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.265187912765, Press = -0.393145277263885 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36500.379 -36500.379 -36761.506 -36761.506 252.55246 252.55246 162355.44 162355.44 372.08615 372.08615 24000 -36497.7 -36497.7 -36759.651 -36759.651 253.34961 253.34961 162402.93 162402.93 161.11097 161.11097 Loop time of 77.0704 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.408 hours/ns, 12.975 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.23 | 76.23 | 76.23 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.14 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.70287 | 0.70287 | 0.70287 | 0.0 | 0.91 Other | | 0.03357 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573356.0 ave 573356 max 573356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573356 Ave neighs/atom = 71.669500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.294494957932, Press = 0.837325605757185 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36497.7 -36497.7 -36759.651 -36759.651 253.34961 253.34961 162402.93 162402.93 161.11097 161.11097 25000 -36504.079 -36504.079 -36762.378 -36762.378 249.81743 249.81743 162408.95 162408.95 -57.852914 -57.852914 Loop time of 82.1143 on 1 procs for 1000 steps with 8000 atoms Performance: 1.052 ns/day, 22.810 hours/ns, 12.178 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.429 | 81.429 | 81.429 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 0.12 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.53157 | 0.53157 | 0.53157 | 0.0 | 0.65 Other | | 0.05344 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs46.0 ave 574246 max 574246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574246 Ave neighs/atom = 71.780750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114152092291, Press = 0.341319229304279 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36407.566 -36407.566 -36720.858 -36720.858 303.00374 303.00374 163045.07 163045.07 -1614.4265 -1614.4265 26000 -36418.909 -36418.909 -36717.196 -36717.196 288.49254 288.49254 162909.27 162909.27 -837.68127 -837.68127 Loop time of 71.5008 on 1 procs for 1000 steps with 8000 atoms Performance: 1.208 ns/day, 19.861 hours/ns, 13.986 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.881 | 70.881 | 70.881 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090245 | 0.090245 | 0.090245 | 0.0 | 0.13 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.47594 | 0.47594 | 0.47594 | 0.0 | 0.67 Other | | 0.05321 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572398.0 ave 572398 max 572398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572398 Ave neighs/atom = 71.549750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.126629861018, Press = 0.226982308492915 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36418.909 -36418.909 -36717.196 -36717.196 288.49254 288.49254 162909.27 162909.27 -837.68127 -837.68127 27000 -36409.001 -36409.001 -36713.234 -36713.234 294.24335 294.24335 162850.62 162850.62 -235.22564 -235.22564 Loop time of 75.6705 on 1 procs for 1000 steps with 8000 atoms Performance: 1.142 ns/day, 21.020 hours/ns, 13.215 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.03 | 75.03 | 75.03 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 0.13 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.48572 | 0.48572 | 0.48572 | 0.0 | 0.64 Other | | 0.05353 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573824.0 ave 573824 max 573824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573824 Ave neighs/atom = 71.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.164642210309, Press = 0.535440862423271 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36409.001 -36409.001 -36713.234 -36713.234 294.24335 294.24335 162850.62 162850.62 -235.22564 -235.22564 28000 -36419.231 -36419.231 -36719.45 -36719.45 290.36127 290.36127 162800.63 162800.63 -248.53159 -248.53159 Loop time of 72.2305 on 1 procs for 1000 steps with 8000 atoms Performance: 1.196 ns/day, 20.064 hours/ns, 13.845 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.699 | 71.699 | 71.699 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059325 | 0.059325 | 0.059325 | 0.0 | 0.08 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.43869 | 0.43869 | 0.43869 | 0.0 | 0.61 Other | | 0.0333 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600.00 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574088.0 ave 574088 max 574088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574088 Ave neighs/atom = 71.761000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.138237368504, Press = 0.573256364370013 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36419.231 -36419.231 -36719.45 -36719.45 290.36127 290.36127 162800.63 162800.63 -248.53159 -248.53159 29000 -36411.846 -36411.846 -36718.221 -36718.221 296.31494 296.31494 162873.75 162873.75 -571.55389 -571.55389 Loop time of 76.2219 on 1 procs for 1000 steps with 8000 atoms Performance: 1.134 ns/day, 21.173 hours/ns, 13.120 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.5 | 75.5 | 75.5 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11598 | 0.11598 | 0.11598 | 0.0 | 0.15 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.56668 | 0.56668 | 0.56668 | 0.0 | 0.74 Other | | 0.03883 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599.00 ave 8599 max 8599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573490.0 ave 573490 max 573490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573490 Ave neighs/atom = 71.686250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.130883274682, Press = 0.467078232142084 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36411.846 -36411.846 -36718.221 -36718.221 296.31494 296.31494 162873.75 162873.75 -571.55389 -571.55389 30000 -36407.725 -36407.725 -36712.932 -36712.932 295.18488 295.18488 163021.15 163021.15 -1251.2267 -1251.2267 Loop time of 76.1714 on 1 procs for 1000 steps with 8000 atoms Performance: 1.134 ns/day, 21.159 hours/ns, 13.128 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.409 | 75.409 | 75.409 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 0.13 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.60608 | 0.60608 | 0.60608 | 0.0 | 0.80 Other | | 0.05637 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573484.0 ave 573484 max 573484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573484 Ave neighs/atom = 71.685500 Neighbor list builds = 0 Dangerous builds = 0 162776.247029131 LAMMPS calculation completed