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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 47175.6291336593 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.629 47175.629 3664.9744 3664.9744 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1992 -1241.1992 Loop time of 59.9824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.662 hours/ns, 16.672 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.648 | 59.648 | 59.648 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04017 | 0.04017 | 0.04017 | 0.0 | 0.07 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.26751 | 0.26751 | 0.26751 | 0.0 | 0.45 Other | | 0.02628 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1992 -1241.1992 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7593 -1071.7593 Loop time of 58.3564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.210 hours/ns, 17.136 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.132 | 58.132 | 58.132 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040601 | 0.040601 | 0.040601 | 0.0 | 0.07 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.28 Other | | 0.02012 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311188.0 ave 311188 max 311188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311188 Ave neighs/atom = 77.797000 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13879.752 -13879.752 -14022.361 -14022.361 275.88555 275.88555 47875.069 47875.069 -480.35098 -480.35098 3000 -13877.049 -13877.049 -14021.487 -14021.487 279.42415 279.42415 47890.152 47890.152 -639.83364 -639.83364 Loop time of 58.4776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.477 ns/day, 16.244 hours/ns, 17.101 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.121 | 58.121 | 58.121 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 0.17 Output | 5.06e-05 | 5.06e-05 | 5.06e-05 | 0.0 | 0.00 Modify | 0.23492 | 0.23492 | 0.23492 | 0.0 | 0.40 Other | | 0.02042 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311454.0 ave 311454 max 311454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311454 Ave neighs/atom = 77.863500 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13877.049 -13877.049 -14021.487 -14021.487 279.42415 279.42415 47890.152 47890.152 -639.83364 -639.83364 4000 -13877.12 -13877.12 -14018.007 -14018.007 272.55582 272.55582 47905.817 47905.817 -856.44905 -856.44905 Loop time of 58.1508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.153 hours/ns, 17.197 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.862 | 57.862 | 57.862 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060552 | 0.060552 | 0.060552 | 0.0 | 0.10 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.20837 | 0.20837 | 0.20837 | 0.0 | 0.36 Other | | 0.02022 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311358.0 ave 311358 max 311358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311358 Ave neighs/atom = 77.839500 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13877.12 -13877.12 -14018.007 -14018.007 272.55582 314.07445 47999.191 47999.191 -776.20431 -776.20431 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71633 163.71633 Loop time of 54.6459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.179 hours/ns, 18.300 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.353 | 54.353 | 54.353 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060574 | 0.060574 | 0.060574 | 0.0 | 0.11 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.20231 | 0.20231 | 0.20231 | 0.0 | 0.37 Other | | 0.02984 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310846.0 ave 310846 max 310846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310846 Ave neighs/atom = 77.711500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886415490969, Press = -328.473751383924 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71633 163.71633 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46282 321.46282 47949.822 47949.822 792.22354 792.22354 Loop time of 55.9161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.532 hours/ns, 17.884 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.584 | 55.584 | 55.584 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042617 | 0.042617 | 0.042617 | 0.0 | 0.08 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.26903 | 0.26903 | 0.26903 | 0.0 | 0.48 Other | | 0.02028 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311044.0 ave 311044 max 311044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311044 Ave neighs/atom = 77.761000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.488081505022, Press = -5.77661707932859 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46282 321.46282 47949.822 47949.822 792.22354 792.22354 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10548 -555.10548 Loop time of 52.0984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.472 hours/ns, 19.194 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------ Pair | 52.702 | 52.702 | 52.702 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.19532 | 0.19532 | 0.19532 | 0.0 | 0.37 Other | | 0.02012 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310722.0 ave 310722 max 310722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310722 Ave neighs/atom = 77.680500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876306609912, Press = -26.4790337834507 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81489 -231.81489 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.374 1691.374 Loop time of 56.5666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.713 hours/ns, 17.678 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.312 | 56.312 | 56.312 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060427 | 0.060427 | 0.060427 | 0.0 | 0.11 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.17441 | 0.17441 | 0.17441 | 0.0 | 0.31 Other | | 0.02019 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310806.0 ave 310806 max 310806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310806 Ave neighs/atom = 77.701500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088049725882, Press = -18.5966627811361 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.374 1691.374 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50654 332.50654 47938.847 47938.847 2704.9855 2704.9855 Loop time of 55.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.314 hours/ns, 18.139 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.881 | 54.881 | 54.881 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040351 | 0.040351 | 0.040351 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18807 | 0.18807 | 0.18807 | 0.0 | 0.34 Other | | 0.02149 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310672.0 ave 310672 max 310672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310672 Ave neighs/atom = 77.668000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377253382296, Press = 7.6746050265424 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50654 332.50654 47938.847 47938.847 2704.9855 2704.9855 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.06986 138.06986 Loop time of 57.1618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.878 hours/ns, 17.494 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.871 | 56.871 | 56.871 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06454 | 0.06454 | 0.06454 | 0.0 | 0.11 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.20602 | 0.20602 | 0.20602 | 0.0 | 0.36 Other | | 0.02006 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310686.0 ave 310686 max 310686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310686 Ave neighs/atom = 77.671500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.646983615802, Press = 7.04273365207465 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.06986 138.06986 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47803 332.47803 48040.925 48040.925 -551.2391 -551.2391 Loop time of 56.3252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.646 hours/ns, 17.754 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.059 | 56.059 | 56.059 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040792 | 0.040792 | 0.040792 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20092 | 0.20092 | 0.20092 | 0.0 | 0.36 Other | | 0.02425 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310822.0 ave 310822 max 310822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310822 Ave neighs/atom = 77.705500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418373578174, Press = 5.08558029268012 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47803 332.47803 48040.925 48040.925 -551.2391 -551.2391 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77495 323.77495 48042.77 48042.77 -781.89439 -781.89439 Loop time of 53.7788 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.939 hours/ns, 18.595 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.508 | 53.508 | 53.508 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041561 | 0.041561 | 0.041561 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16881 | 0.16881 | 0.16881 | 0.0 | 0.31 Other | | 0.06041 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310572.0 ave 310572 max 310572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310572 Ave neighs/atom = 77.643000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326120402815, Press = 0.621051790467576 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13820.456 -13820.456 -13987.819 -13987.819 323.77495 323.77495 48042.77 48042.77 -781.89439 -781.89439 13000 -13816.044 -13816.044 -13987.804 -13987.804 332.28103 332.28103 48058.408 48058.408 -1112.5265 -1112.5265 Loop time of 56.7124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.753 hours/ns, 17.633 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.417 | 56.417 | 56.417 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040835 | 0.040835 | 0.040835 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.23445 | 0.23445 | 0.23445 | 0.0 | 0.41 Other | | 0.02031 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310646.0 ave 310646 max 310646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310646 Ave neighs/atom = 77.661500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201612566819, Press = -4.85993654265778 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13816.044 -13816.044 -13987.804 -13987.804 332.28103 332.28103 48058.408 48058.408 -1112.5265 -1112.5265 14000 -13815.126 -13815.126 -13986.631 -13986.631 331.78804 331.78804 47990.606 47990.606 1019.5793 1019.5793 Loop time of 55.882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.523 hours/ns, 17.895 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.544 | 55.544 | 55.544 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040218 | 0.040218 | 0.040218 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.25789 | 0.25789 | 0.25789 | 0.0 | 0.46 Other | | 0.04025 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310548.0 ave 310548 max 310548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310548 Ave neighs/atom = 77.637000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88307744946, Press = -5.27135823245404 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13815.126 -13815.126 -13986.631 -13986.631 331.78804 331.78804 47990.606 47990.606 1019.5793 1019.5793 15000 -13817.642 -13817.642 -13988.021 -13988.021 329.60915 329.60915 47947.639 47947.639 2091.1923 2091.1923 Loop time of 54.4073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.113 hours/ns, 18.380 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.158 | 54.158 | 54.158 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0428 | 0.0428 | 0.0428 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18602 | 0.18602 | 0.18602 | 0.0 | 0.34 Other | | 0.02025 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310684.0 ave 310684 max 310684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310684 Ave neighs/atom = 77.671000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945206956993, Press = -1.07053275539931 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13817.642 -13817.642 -13988.021 -13988.021 329.60915 329.60915 47947.639 47947.639 2091.1923 2091.1923 16000 -13815.752 -13815.752 -13991.559 -13991.559 340.10896 340.10896 47978.951 47978.951 881.00898 881.00898 Loop time of 53.0379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.733 hours/ns, 18.854 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.809 | 52.809 | 52.809 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040242 | 0.040242 | 0.040242 | 0.0 | 0.08 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.16771 | 0.16771 | 0.16771 | 0.0 | 0.32 Other | | 0.0205 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310806.0 ave 310806 max 310806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310806 Ave neighs/atom = 77.701500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16526410682, Press = 3.03345625158441 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.752 -13815.752 -13991.559 -13991.559 340.10896 340.10896 47978.951 47978.951 881.00898 881.00898 17000 -13811.872 -13811.872 -13984.857 -13984.857 334.65145 334.65145 48029.186 48029.186 203.40949 203.40949 Loop time of 54.8729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.242 hours/ns, 18.224 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.585 | 54.585 | 54.585 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060253 | 0.060253 | 0.060253 | 0.0 | 0.11 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.20748 | 0.20748 | 0.20748 | 0.0 | 0.38 Other | | 0.02024 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310824.0 ave 310824 max 310824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310824 Ave neighs/atom = 77.706000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218410101407, Press = 3.24691544761158 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13811.872 -13811.872 -13984.857 -13984.857 334.65145 334.65145 48029.186 48029.186 203.40949 203.40949 18000 -13816.803 -13816.803 -13989.715 -13989.715 334.5102 334.5102 48041.67 48041.67 -733.80105 -733.80105 Loop time of 55.9166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.532 hours/ns, 17.884 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.625 | 55.625 | 55.625 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060452 | 0.060452 | 0.060452 | 0.0 | 0.11 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.21079 | 0.21079 | 0.21079 | 0.0 | 0.38 Other | | 0.02017 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310752.0 ave 310752 max 310752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310752 Ave neighs/atom = 77.688000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202326009244, Press = 1.97632229296577 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13816.803 -13816.803 -13989.715 -13989.715 334.5102 334.5102 48041.67 48041.67 -733.80105 -733.80105 19000 -13817.438 -13817.438 -13987.762 -13987.762 329.50319 329.50319 48048.006 48048.006 -774.696 -774.696 Loop time of 55.9052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.529 hours/ns, 17.887 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.654 | 55.654 | 55.654 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040117 | 0.040117 | 0.040117 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.19001 | 0.19001 | 0.19001 | 0.0 | 0.34 Other | | 0.02053 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310830.0 ave 310830 max 310830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310830 Ave neighs/atom = 77.707500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.168402638642, Press = -0.629113856477998 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13817.438 -13817.438 -13987.762 -13987.762 329.50319 329.50319 48048.006 48048.006 -774.696 -774.696 20000 -13815.564 -13815.564 -13989.022 -13989.022 335.56678 335.56678 48038.854 48038.854 -458.82856 -458.82856 Loop time of 56.2781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.633 hours/ns, 17.769 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.011 | 56.011 | 56.011 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060084 | 0.060084 | 0.060084 | 0.0 | 0.11 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.1865 | 0.1865 | 0.1865 | 0.0 | 0.33 Other | | 0.02019 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310706.0 ave 310706 max 310706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310706 Ave neighs/atom = 77.676500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091425338083, Press = -1.42789355682763 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13815.564 -13815.564 -13989.022 -13989.022 335.56678 335.56678 48038.854 48038.854 -458.82856 -458.82856 21000 -13813.601 -13813.601 -13985.955 -13985.955 333.43137 333306.3888 47950.168 47950.168 681.15636 681.15636 Loop time of 55.6938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.471 hours/ns, 17.955 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.365 | 55.365 | 55.365 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062977 | 0.062977 | 0.062977 | 0.0 | 0.11 Output | 8.01e-05 | 8.01e-05 | 8.01e-05 | 0.0 | 0.00 Modify | 0.2454 | 0.2454 | 0.2454 | 0.0 | 0.44 Other | | 0.02004 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310912.0 ave 310912 max 310912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310912 Ave neighs/atom = 77.728000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.285139546881, Press = -2.87897676833428 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13839.468 -13839.468 -13997.844 -13997.844 306.3888 306.3888 47950.168 47950.168 681.15636 681.15636 22000 -13833.58 -13833.58 -14000.917 -14000.917 323.72546 323.72546 47940.965 47940.965 815.84241 815.84241 Loop time of 50.8118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.114 hours/ns, 19.680 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.544 | 50.544 | 50.544 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040295 | 0.040295 | 0.040295 | 0.0 | 0.08 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.20804 | 0.20804 | 0.20804 | 0.0 | 0.41 Other | | 0.01982 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 310990.0 ave 310990 max 310990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310990 Ave neighs/atom = 77.747500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19558224868, Press = 0.582564454552958 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13833.58 -13833.58 -14000.917 -14000.917 323.72546 323.72546 47940.965 47940.965 815.84241 815.84241 23000 -13839.075 -13839.075 -13999.646 -13999.646 310.63472 310.63472 48008.742 48008.742 -1184.4011 -1184.4011 Loop time of 49.7074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.808 hours/ns, 20.118 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.453 | 49.453 | 49.453 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041605 | 0.041605 | 0.041605 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16826 | 0.16826 | 0.16826 | 0.0 | 0.33 Other | | 0.02032 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311262.0 ave 311262 max 311262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311262 Ave neighs/atom = 77.815500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406525279573, Press = -1.37762090654116 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13859.403 -13859.403 -14008.312 -14008.312 288.07523 288.07523 47940.854 47940.854 -508.46784 -508.46784 24000 -13857 -13857 -14007.295 -14007.295 290.75606 290.75606 47896.723 47896.723 905.927 905.927 Loop time of 47.3865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.823 ns/day, 13.163 hours/ns, 21.103 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.159 | 47.159 | 47.159 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039949 | 0.039949 | 0.039949 | 0.0 | 0.08 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.16713 | 0.16713 | 0.16713 | 0.0 | 0.35 Other | | 0.0201 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311190.0 ave 311190 max 311190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311190 Ave neighs/atom = 77.797500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398548350556, Press = 1.41543001353414 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13857 -13857 -14007.295 -14007.295 290.75606 290.75606 47896.723 47896.723 905.927 905.927 25000 -13857.448 -13857.448 -14009.675 -14009.675 294.49344 294.49344 47929.611 47929.611 -254.913 -254.913 Loop time of 44.4505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.347 hours/ns, 22.497 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.226 | 44.226 | 44.226 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039308 | 0.039308 | 0.039308 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16553 | 0.16553 | 0.16553 | 0.0 | 0.37 Other | | 0.01993 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311200.0 ave 311200 max 311200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311200 Ave neighs/atom = 77.800000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39414143801, Press = -0.262862480826238 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13857.448 -13857.448 -14009.675 -14009.675 294.49344 294.49344 47929.611 47929.611 -254.913 -254.913 26000 -13859.926 -13859.926 -14008.766 -14008.766 287.94124 287.94124 47899.496 47899.496 615.58926 615.58926 Loop time of 44.4097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.336 hours/ns, 22.518 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.185 | 44.185 | 44.185 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039137 | 0.039137 | 0.039137 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.37 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311254.0 ave 311254 max 311254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311254 Ave neighs/atom = 77.813500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362976440141, Press = 1.39231276412953 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13859.926 -13859.926 -14008.766 -14008.766 287.94124 287.94124 47899.496 47899.496 615.58926 615.58926 27000 -13856.967 -13856.967 -14008.65 -14008.65 293.44191 293.44191 47939.09 47939.09 -446.3386 -446.3386 Loop time of 44.4168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.338 hours/ns, 22.514 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.189 | 44.189 | 44.189 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039725 | 0.039725 | 0.039725 | 0.0 | 0.09 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.38 Other | | 0.01982 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311218.0 ave 311218 max 311218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311218 Ave neighs/atom = 77.804500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.354750099362, Press = -1.33934352791022 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13856.967 -13856.967 -14008.65 -14008.65 293.44191 293.44191 47939.09 47939.09 -446.3386 -446.3386 28000 -13859.678 -13859.678 -14010.108 -14010.108 291.01561 291.01561 47891.606 47891.606 648.81168 648.81168 Loop time of 44.0841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.246 hours/ns, 22.684 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.86 | 43.86 | 43.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039217 | 0.039217 | 0.039217 | 0.0 | 0.09 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 0.38 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311150.0 ave 311150 max 311150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311150 Ave neighs/atom = 77.787500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277723680062, Press = 3.33860466555725 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13859.678 -13859.678 -14010.108 -14010.108 291.01561 291.01561 47891.606 47891.606 648.81168 648.81168 29000 -13859.787 -13859.787 -14007.854 -14007.854 286.44641 286.44641 47923.578 47923.578 -27.018255 -27.018255 Loop time of 44.7345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.426 hours/ns, 22.354 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.509 | 44.509 | 44.509 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039282 | 0.039282 | 0.039282 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16628 | 0.16628 | 0.16628 | 0.0 | 0.37 Other | | 0.01992 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311260.0 ave 311260 max 311260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311260 Ave neighs/atom = 77.815000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.274301112594, Press = -2.2457204100601 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13859.787 -13859.787 -14007.854 -14007.854 286.44641 286.44641 47923.578 47923.578 -27.018255 -27.018255 30000 -13856.287 -13856.287 -14007.469 -14007.469 292.47164 292.47164 47938.95 47938.95 -314.29134 -314.29134 Loop time of 44.6257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.936 ns/day, 12.396 hours/ns, 22.409 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.401 | 44.401 | 44.401 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039254 | 0.039254 | 0.039254 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16538 | 0.16538 | 0.16538 | 0.0 | 0.37 Other | | 0.02001 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311056.0 ave 311056 max 311056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311056 Ave neighs/atom = 77.764000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.27293768552, Press = 2.02693926314856 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13856.287 -13856.287 -14007.469 -14007.469 292.47164 292.47164 47938.95 47938.95 -314.29134 -314.29134 31000 -13859.784 -13859.784 -14010.805 -14010.805 292.15994 292.15994 47899.074 47899.074 545.30168 545.30168 Loop time of 44.4558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.349 hours/ns, 22.494 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.23 | 44.23 | 44.23 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039716 | 0.039716 | 0.039716 | 0.0 | 0.09 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.16571 | 0.16571 | 0.16571 | 0.0 | 0.37 Other | | 0.01984 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311182.0 ave 311182 max 311182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311182 Ave neighs/atom = 77.795500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24183188077, Press = -0.903052461435723 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13859.784 -13859.784 -14010.805 -14010.805 292.15994 292.15994 47899.074 47899.074 545.30168 545.30168 32000 -13858.79 -13858.79 -14007.657 -14007.657 287.99335 287.99335 47935.365 47935.365 -242.8888 -242.8888 Loop time of 44.4316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.342 hours/ns, 22.507 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.207 | 44.207 | 44.207 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039406 | 0.039406 | 0.039406 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16519 | 0.16519 | 0.16519 | 0.0 | 0.37 Other | | 0.01973 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311388.0 ave 311388 max 311388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311388 Ave neighs/atom = 77.847000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.151380811232, Press = 1.45789137673728 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13858.79 -13858.79 -14007.657 -14007.657 287.99335 287.99335 47935.365 47935.365 -242.8888 -242.8888 33000 -13856.792 -13856.792 -14011.274 -14011.274 298.85459 298.85459 47909.619 47909.619 111.73397 111.73397 Loop time of 44.387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.330 hours/ns, 22.529 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.162 | 44.162 | 44.162 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039427 | 0.039427 | 0.039427 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16611 | 0.16611 | 0.16611 | 0.0 | 0.37 Other | | 0.01979 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311206.0 ave 311206 max 311206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311206 Ave neighs/atom = 77.801500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.118119369852, Press = -1.542173275499 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13856.792 -13856.792 -14011.274 -14011.274 298.85459 298.85459 47909.619 47909.619 111.73397 111.73397 34000 -13856.926 -13856.926 -14007.98 -14007.98 292.22333 292.22333 47947.211 47947.211 -611.22488 -611.22488 Loop time of 44.5242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.368 hours/ns, 22.460 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.299 | 44.299 | 44.299 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039522 | 0.039522 | 0.039522 | 0.0 | 0.09 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.16611 | 0.16611 | 0.16611 | 0.0 | 0.37 Other | | 0.01979 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311216.0 ave 311216 max 311216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311216 Ave neighs/atom = 77.804000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.094608780047, Press = 3.28404109907731 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13856.926 -13856.926 -14007.98 -14007.98 292.22333 292.22333 47947.211 47947.211 -611.22488 -611.22488 35000 -13858.096 -13858.096 -14008.907 -14008.907 291.754 291.754 47911.505 47911.505 261.97455 261.97455 Loop time of 44.1921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.628 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.969 | 43.969 | 43.969 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039047 | 0.039047 | 0.039047 | 0.0 | 0.09 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.16402 | 0.16402 | 0.16402 | 0.0 | 0.37 Other | | 0.01975 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311220.0 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110049627814, Press = -1.12903931040807 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13858.096 -13858.096 -14008.907 -14008.907 291.754 291.754 47911.505 47911.505 261.97455 261.97455 36000 -13856.36 -13856.36 -14006.98 -14006.98 291.38547 291.38547 47924.866 47924.866 113.35903 113.35903 Loop time of 44.2974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.305 hours/ns, 22.575 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.073 | 44.073 | 44.073 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039484 | 0.039484 | 0.039484 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16475 | 0.16475 | 0.16475 | 0.0 | 0.37 Other | | 0.01992 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311204.0 ave 311204 max 311204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311204 Ave neighs/atom = 77.801000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.165450470837, Press = 1.65687027564967 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13856.36 -13856.36 -14006.98 -14006.98 291.38547 291.38547 47924.866 47924.866 113.35903 113.35903 37000 -13857.09 -13857.09 -14007.291 -14007.291 290.57466 290.57466 47913.291 47913.291 442.56985 442.56985 Loop time of 44.4655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.352 hours/ns, 22.489 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.24 | 44.24 | 44.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039459 | 0.039459 | 0.039459 | 0.0 | 0.09 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.16568 | 0.16568 | 0.16568 | 0.0 | 0.37 Other | | 0.02017 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311198.0 ave 311198 max 311198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311198 Ave neighs/atom = 77.799500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.196336289478, Press = -0.437759636765076 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13857.09 -13857.09 -14007.291 -14007.291 290.57466 290.57466 47913.291 47913.291 442.56985 442.56985 38000 -13856.777 -13856.777 -14008.845 -14008.845 294.18627 294.18627 47923.166 47923.166 19.646901 19.646901 Loop time of 44.6828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.412 hours/ns, 22.380 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.458 | 44.458 | 44.458 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039289 | 0.039289 | 0.039289 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16553 | 0.16553 | 0.16553 | 0.0 | 0.37 Other | | 0.02001 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311150.0 ave 311150 max 311150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311150 Ave neighs/atom = 77.787500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.202545470646, Press = 1.87040719581242 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13856.777 -13856.777 -14008.845 -14008.845 294.18627 294.18627 47923.166 47923.166 19.646901 19.646901 39000 -13858.577 -13858.577 -14009.751 -14009.751 292.4572 292.4572 47920.894 47920.894 18.30284 18.30284 Loop time of 44.0725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.242 hours/ns, 22.690 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.849 | 43.849 | 43.849 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039215 | 0.039215 | 0.039215 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16447 | 0.16447 | 0.16447 | 0.0 | 0.37 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311222.0 ave 311222 max 311222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311222 Ave neighs/atom = 77.805500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.19433699461, Press = -2.56635958289753 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13858.577 -13858.577 -14009.751 -14009.751 292.4572 292.4572 47920.894 47920.894 18.30284 18.30284 40000 -13854.904 -13854.904 -14007.284 -14007.284 294.78995 294.78995 47931.909 47931.909 -78.771629 -78.771629 Loop time of 44.4881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.358 hours/ns, 22.478 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.259 | 44.259 | 44.259 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042886 | 0.042886 | 0.042886 | 0.0 | 0.10 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.16651 | 0.16651 | 0.16651 | 0.0 | 0.37 Other | | 0.02009 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311212.0 ave 311212 max 311212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311212 Ave neighs/atom = 77.803000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.179198375833, Press = 2.15181992438822 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13854.904 -13854.904 -14007.284 -14007.284 294.78995 294.78995 47931.909 47931.909 -78.771629 -78.771629 41000 -13858.86 -13858.86 -14010.991 -14010.991 294.30905 294.30905 47927.742 47927.742 -317.75359 -317.75359 Loop time of 44.3724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.326 hours/ns, 22.537 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.148 | 44.148 | 44.148 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039348 | 0.039348 | 0.039348 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16505 | 0.16505 | 0.16505 | 0.0 | 0.37 Other | | 0.01982 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311066.0 ave 311066 max 311066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311066 Ave neighs/atom = 77.766500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.204295478987, Press = -0.654133561797833 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13858.86 -13858.86 -14010.991 -14010.991 294.30905 294.30905 47927.742 47927.742 -317.75359 -317.75359 42000 -13860.704 -13860.704 -14009.386 -14009.386 287.63444 287.63444 47902.492 47902.492 455.60844 455.60844 Loop time of 44.3532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.320 hours/ns, 22.546 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.123 | 44.123 | 44.123 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0393 | 0.0393 | 0.0393 | 0.0 | 0.09 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.17145 | 0.17145 | 0.17145 | 0.0 | 0.39 Other | | 0.01993 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311270.0 ave 311270 max 311270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311270 Ave neighs/atom = 77.817500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.228031819223, Press = 1.5417240206229 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13860.704 -13860.704 -14009.386 -14009.386 287.63444 287.63444 47902.492 47902.492 455.60844 455.60844 43000 -13855.566 -13855.566 -14008.663 -14008.663 296.17603 296.17603 47937.536 47937.536 -335.36553 -335.36553 Loop time of 44.3859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.329 hours/ns, 22.530 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.161 | 44.161 | 44.161 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039464 | 0.039464 | 0.039464 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.37 Other | | 0.0199 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311296.0 ave 311296 max 311296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311296 Ave neighs/atom = 77.824000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.203285398402, Press = -0.785028492579729 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13855.566 -13855.566 -14008.663 -14008.663 296.17603 296.17603 47937.536 47937.536 -335.36553 -335.36553 44000 -13858.21-13876.645 -14018.162 -14018.162 273.77274 273.77274 47829.644 47829.644 1452.1546 1452.1546 Loop time of 44.0345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.962 ns/day, 12.232 hours/ns, 22.709 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.809 | 43.809 | 43.809 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 0.09 Output | 7.19e-05 | 7.19e-05 | 7.19e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 0.38 Other | | 0.01991 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311412.0 ave 311412 max 311412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311412 Ave neighs/atom = 77.853000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924788474287, Press = 1.4224604756329 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13876.645 -13876.645 -14018.162 -14018.162 273.77274 273.77274 47829.644 47829.644 1452.1546 1452.1546 45000 -13878.622 -13878.622 -14018.072 -14018.072 269.77692 269.77692 47868.324 47868.324 312.58021 312.58021 Loop time of 44.1416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.262 hours/ns, 22.654 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.915 | 43.915 | 43.915 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041886 | 0.041886 | 0.041886 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 0.37 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311410.0 ave 311410 max 311410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311410 Ave neighs/atom = 77.852500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918938334982, Press = 0.167494387613728 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13878.622 -13878.622 -14018.072 -14018.072 269.77692 269.77692 47868.324 47868.324 312.58021 312.58021 46000 -13873.668 -13873.668 -14017.332 -14017.332 277.92805 277.92805 47916.66 47916.66 -947.94182 -947.94182 Loop time of 42.716 on 1 procs for 1000 steps with 4000 atoms Performance: 2.023 ns/day, 11.866 hours/ns, 23.410 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.493 | 42.493 | 42.493 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041165 | 0.041165 | 0.041165 | 0.0 | 0.10 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.16255 | 0.16255 | 0.16255 | 0.0 | 0.38 Other | | 0.01952 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311480.0 ave 311480 max 311480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311480 Ave neighs/atom = 77.870000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.952550688488, Press = 0.797010479802606 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13873.668 -13873.668 -14017.332 -14017.332 277.92805 277.92805 47916.66 47916.66 -947.94182 -947.94182 47000 -13878.718 -13878.718 -14020.037 -14020.037 273.39001 273.39001 47869.572 47869.572 57.908372 57.908372 Loop time of 42.4832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.801 hours/ns, 23.539 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.261 | 42.261 | 42.261 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038478 | 0.038478 | 0.038478 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16413 | 0.16413 | 0.16413 | 0.0 | 0.39 Other | | 0.01934 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311342.0 ave 311342 max 311342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311342 Ave neighs/atom = 77.835500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.003300290323, Press = 1.33596228729451 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13878.718 -13878.718 -14020.037 -14020.037 273.39001 273.39001 47869.572 47869.572 57.908372 57.908372 48000 -13876.06 -13876.06 -14016.842 -14016.842 272.35248 272.35248 47812.83 47812.83 2014.7469 2014.7469 Loop time of 42.5086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.808 hours/ns, 23.525 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.288 | 42.288 | 42.288 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039088 | 0.039088 | 0.039088 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.38 Other | | 0.01948 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311400.0 ave 311400 max 311400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311400 Ave neighs/atom = 77.850000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.99911591993, Press = 0.24898113449975 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13876.06 -13876.06 -14016.842 -14016.842 272.35248 272.35248 47812.83 47812.83 2014.7469 2014.7469 49000 -13879.216 -13879.216 -14017.152 -14017.152 266.8458 266.8458 47923.816 47923.816 -1314.466 -1314.466 Loop time of 42.4497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.792 hours/ns, 23.557 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.229 | 42.229 | 42.229 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039082 | 0.039082 | 0.039082 | 0.0 | 0.09 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.16263 | 0.16263 | 0.16263 | 0.0 | 0.38 Other | | 0.0194 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 311478.0 ave 311478 max 311478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311478 Ave neighs/atom = 77.869500 Neighbor list builds = 0 Dangerous builds = 0 47875.5598884813 LAMMPS calculation completed