LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.42749 4.42749 4.42749 Created orthogonal box = (0 0 0) to (44.2749 44.2749 44.2749) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000302076 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 86790.4695107517 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.313 ghost atom cutoff = 16.313 binsize = 8.1565, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.313 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) = 6.658 | 6.658 | 6.658 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1925.1394 -1925.1394 -2000.8867 -2000.8867 293.15 293.15 86790.47 86790.47 932.21105 932.21105 1000 -1838.9172 -1838.9172 -1918.2434 -1918.2434 307.00065 307.00065 90335.858 90335.858 139.24514 139.24514 Loop time of 53.756 on 1 procs for 1000 steps with 2000 atoms Performance: 1.607 ns/day, 14.932 hours/ns, 18.603 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.758 | 52.758 | 52.758 | 0.0 | 98.14 Neigh | 0.64591 | 0.64591 | 0.64591 | 0.0 | 1.20 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20603 | 0.20603 | 0.20603 | 0.0 | 0.38 Other | | 0.01389 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8660 ave 8660 max 8660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789720 ave 789720 max 789720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789720 Ave neighs/atom = 394.86 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1838.9172 -1838.9172 -1918.2434 -1918.2434 307.00065 307.00065 90335.858 90335.858 139.24514 139.24514 2000 -1844.4185 -1844.4185 -1921.1924 -1921.1924 297.12271 297.12271 90203.688 90203.688 129.80192 129.80192 Loop time of 53.3752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.619 ns/day, 14.826 hours/ns, 18.735 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.078 | 52.078 | 52.078 | 0.0 | 97.57 Neigh | 0.80523 | 0.80523 | 0.80523 | 0.0 | 1.51 Comm | 0.13181 | 0.13181 | 0.13181 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.30648 | 0.30648 | 0.30648 | 0.0 | 0.57 Other | | 0.05388 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792750 ave 792750 max 792750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792750 Ave neighs/atom = 396.375 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1844.4185 -1844.4185 -1921.1924 -1921.1924 297.12271 297.12271 90203.688 90203.688 129.80192 129.80192 3000 -1842.6937 -1842.6937 -1919.0424 -1919.0424 295.47726 295.47726 90486.584 90486.584 6.7301994 6.7301994 Loop time of 50.878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.698 ns/day, 14.133 hours/ns, 19.655 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.703 | 49.703 | 49.703 | 0.0 | 97.69 Neigh | 0.71261 | 0.71261 | 0.71261 | 0.0 | 1.40 Comm | 0.22217 | 0.22217 | 0.22217 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.33 Other | | 0.07405 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8684 ave 8684 max 8684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789608 ave 789608 max 789608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789608 Ave neighs/atom = 394.804 Neighbor list builds = 12 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) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1842.6937 -1842.6937 -1919.0424 -1919.0424 295.47726 295.47726 90486.584 90486.584 6.7301994 6.7301994 4000 -1846.1145 -1846.1145 -1921.8619 -1921.8619 293.15002 293.15002 90465.134 90465.134 -36.097646 -36.097646 Loop time of 50.1215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.724 ns/day, 13.923 hours/ns, 19.952 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.036 | 49.036 | 49.036 | 0.0 | 97.83 Neigh | 0.6523 | 0.6523 | 0.6523 | 0.0 | 1.30 Comm | 0.0918 | 0.0918 | 0.0918 | 0.0 | 0.18 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.24723 | 0.24723 | 0.24723 | 0.0 | 0.49 Other | | 0.094 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789764 ave 789764 max 789764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789764 Ave neighs/atom = 394.882 Neighbor list builds = 12 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) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1846.1145 -1846.1145 -1921.8619 -1921.8619 293.15002 293.15002 90465.134 90465.134 -36.097646 -36.097646 5000 -1844.6587 -1844.6587 -1918.0718 -1918.0718 284.11606 284.11606 90585.201 90585.201 -73.825742 -73.825742 Loop time of 49.2877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.753 ns/day, 13.691 hours/ns, 20.289 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.159 | 48.159 | 48.159 | 0.0 | 97.71 Neigh | 0.72545 | 0.72545 | 0.72545 | 0.0 | 1.47 Comm | 0.1423 | 0.1423 | 0.1423 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21684 | 0.21684 | 0.21684 | 0.0 | 0.44 Other | | 0.04385 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8687 ave 8687 max 8687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788346 ave 788346 max 788346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788346 Ave neighs/atom = 394.173 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 288.10844348347, Press = 13.0928080304034 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1844.6587 -1844.6587 -1918.0718 -1918.0718 284.11606 284.11606 90585.201 90585.201 -73.825742 -73.825742 6000 -1844.0339 -1844.0339 -1919.4055 -1919.4055 291.69569 291.69569 90715.729 90715.729 -138.28691 -138.28691 Loop time of 49.9095 on 1 procs for 1000 steps with 2000 atoms Performance: 1.731 ns/day, 13.864 hours/ns, 20.036 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.762 | 48.762 | 48.762 | 0.0 | 97.70 Neigh | 0.69941 | 0.69941 | 0.69941 | 0.0 | 1.40 Comm | 0.18429 | 0.18429 | 0.18429 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22972 | 0.22972 | 0.22972 | 0.0 | 0.46 Other | | 0.03387 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8680 ave 8680 max 8680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788442 ave 788442 max 788442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788442 Ave neighs/atom = 394.221 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.28962932422, Press = -2.83944841561936 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1844.0339 -1844.0339 -1919.4055 -1919.4055 291.69569 291.69569 90715.729 90715.729 -138.28691 -138.28691 7000 -1844.4968 -1844.4968 -1920.793 -1920.793 295.27414 295.27414 90958.835 90958.835 -274.09583 -274.09583 Loop time of 49.1354 on 1 procs for 1000 steps with 2000 atoms Performance: 1.758 ns/day, 13.649 hours/ns, 20.352 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.055 | 48.055 | 48.055 | 0.0 | 97.80 Neigh | 0.66462 | 0.66462 | 0.66462 | 0.0 | 1.35 Comm | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26953 | 0.26953 | 0.26953 | 0.0 | 0.55 Other | | 0.03377 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8697 ave 8697 max 8697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784654 ave 784654 max 784654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784654 Ave neighs/atom = 392.327 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 292.418393708494, Press = -7.28666034773943 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1844.4968 -1844.4968 -1920.793 -1920.793 295.27414 295.27414 90958.835 90958.835 -274.09583 -274.09583 8000 -1846.5874 -1846.5874 -1921.8437 -1921.8437 291.2497 291.2497 90773.59 90773.59 -200.66503 -200.66503 Loop time of 47.5685 on 1 procs for 1000 steps with 2000 atoms Performance: 1.816 ns/day, 13.213 hours/ns, 21.022 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.545 | 46.545 | 46.545 | 0.0 | 97.85 Neigh | 0.70033 | 0.70033 | 0.70033 | 0.0 | 1.47 Comm | 0.11225 | 0.11225 | 0.11225 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17704 | 0.17704 | 0.17704 | 0.0 | 0.37 Other | | 0.03372 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8689 ave 8689 max 8689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785546 ave 785546 max 785546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785546 Ave neighs/atom = 392.773 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 292.081000060877, Press = -4.15950243292293 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1846.5874 -1846.5874 -1921.8437 -1921.8437 291.2497 291.2497 90773.59 90773.59 -200.66503 -200.66503 9000 -1844.9558 -1844.9558 -1921.1496 -1921.1496 294.87799 294.87799 90521.948 90521.948 -39.807036 -39.807036 Loop time of 48.7312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.773 ns/day, 13.536 hours/ns, 20.521 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.586 | 47.586 | 47.586 | 0.0 | 97.65 Neigh | 0.80726 | 0.80726 | 0.80726 | 0.0 | 1.66 Comm | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.32 Other | | 0.03512 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8718 ave 8718 max 8718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788274 ave 788274 max 788274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788274 Ave neighs/atom = 394.137 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 292.181680419868, Press = -4.50581502091931 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1844.9558 -1844.9558 -1921.1496 -1921.1496 294.87799 294.87799 90521.948 90521.948 -39.807036 -39.807036 10000 -1843.6597 -1843.6597 -1920.862 -1920.862 298.78094 298.78094 90378.347 90378.347 40.391593 40.391593 Loop time of 49.0829 on 1 procs for 1000 steps with 2000 atoms Performance: 1.760 ns/day, 13.634 hours/ns, 20.374 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.964 | 47.964 | 47.964 | 0.0 | 97.72 Neigh | 0.68207 | 0.68207 | 0.68207 | 0.0 | 1.39 Comm | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23029 | 0.23029 | 0.23029 | 0.0 | 0.47 Other | | 0.05394 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8706 ave 8706 max 8706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789522 ave 789522 max 789522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789522 Ave neighs/atom = 394.761 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 292.431367633926, Press = -1.9083361628644 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1843.6597 -1843.6597 -1920.862 -1920.862 298.78094 298.78094 90378.347 90378.347 40.391593 40.391593 11000 -1841.9462 -1841.9462 -1917.5808 -1917.5808 292.71374 292.71374 90606.284 90606.284 -54.585842 -54.585842 Loop time of 48.2723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.790 ns/day, 13.409 hours/ns, 20.716 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.222 | 47.222 | 47.222 | 0.0 | 97.82 Neigh | 0.76183 | 0.76183 | 0.76183 | 0.0 | 1.58 Comm | 0.092929 | 0.092929 | 0.092929 | 0.0 | 0.19 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1818 | 0.1818 | 0.1818 | 0.0 | 0.38 Other | | 0.01409 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787324 ave 787324 max 787324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787324 Ave neighs/atom = 393.662 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 292.691301489195, Press = -1.92316568560318 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1841.9462 -1841.9462 -1917.5808 -1917.5808 292.71374 292.71374 90606.284 90606.284 -54.585842 -54.585842 12000 -1843.4976 -1843.4976 -1918.522 -1918.522 290.35209 290.35209 90550.571 90550.571 -30.400459 -30.400459 Loop time of 50.7882 on 1 procs for 1000 steps with 2000 atoms Performance: 1.701 ns/day, 14.108 hours/ns, 19.690 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.625 | 49.625 | 49.625 | 0.0 | 97.71 Neigh | 0.6475 | 0.6475 | 0.6475 | 0.0 | 1.27 Comm | 0.2121 | 0.2121 | 0.2121 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2701 | 0.2701 | 0.2701 | 0.0 | 0.53 Other | | 0.03394 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8697 ave 8697 max 8697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786544 ave 786544 max 786544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786544 Ave neighs/atom = 393.272 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 292.997653506849, Press = -2.54094108883378 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1843.4976 -1843.4976 -1918.522 -1918.522 290.35209 290.35209 90550.571 90550.571 -30.400459 -30.400459 13000 -1844.8251 -1844.8251 -1919.8936 -1919.8936 290.52306 290.52306 90635.235 90635.235 -111.01404 -111.01404 Loop time of 49.0032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.763 ns/day, 13.612 hours/ns, 20.407 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.976 | 47.976 | 47.976 | 0.0 | 97.90 Neigh | 0.73083 | 0.73083 | 0.73083 | 0.0 | 1.49 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11052 | 0.11052 | 0.11052 | 0.0 | 0.23 Other | | 0.07378 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8674 ave 8674 max 8674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785516 ave 785516 max 785516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785516 Ave neighs/atom = 392.758 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.082655534275, Press = -4.38062549203838 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1844.8251 -1844.8251 -1919.8936 -1919.8936 290.52306 290.52306 90635.235 90635.235 -111.01404 -111.01404 14000 -1844.7834 -1844.7834 -1920.7425 -1920.7425 293.96949 293.96949 90514.345 90514.345 -44.522015 -44.522015 Loop time of 49.91 on 1 procs for 1000 steps with 2000 atoms Performance: 1.731 ns/day, 13.864 hours/ns, 20.036 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.884 | 48.884 | 48.884 | 0.0 | 97.94 Neigh | 0.66982 | 0.66982 | 0.66982 | 0.0 | 1.34 Comm | 0.17198 | 0.17198 | 0.17198 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17022 | 0.17022 | 0.17022 | 0.0 | 0.34 Other | | 0.01369 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8682 ave 8682 max 8682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 781844 ave 781844 max 781844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781844 Ave neighs/atom = 390.922 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.063024188016, Press = -4.56392920543538 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1844.7834 -1844.7834 -1920.7425 -1920.7425 293.96949 293.96949 90514.345 90514.345 -44.522015 -44.522015 15000 -1840.9719 -1840.9719 -1915.3033 -1915.3033 287.67018 287.67018 90553.959 90553.959 6.0853245 6.0853245 Loop time of 49.3362 on 1 procs for 1000 steps with 2000 atoms Performance: 1.751 ns/day, 13.705 hours/ns, 20.269 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.099 | 48.099 | 48.099 | 0.0 | 97.49 Neigh | 0.76076 | 0.76076 | 0.76076 | 0.0 | 1.54 Comm | 0.21255 | 0.21255 | 0.21255 | 0.0 | 0.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2304 | 0.2304 | 0.2304 | 0.0 | 0.47 Other | | 0.03376 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8687 ave 8687 max 8687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787852 ave 787852 max 787852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787852 Ave neighs/atom = 393.926 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.040619374254, Press = -1.14480705862247 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1840.9719 -1840.9719 -1915.3033 -1915.3033 287.67018 287.67018 90553.959 90553.959 6.0853245 6.0853245 16000 -1846.1275 -1846.1275 -1921.7386 -1921.7386 292.623 292.623 90141.829 90141.829 138.81828 138.81828 Loop time of 49.3481 on 1 procs for 1000 steps with 2000 atoms Performance: 1.751 ns/day, 13.708 hours/ns, 20.264 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.154 | 48.154 | 48.154 | 0.0 | 97.58 Neigh | 0.73745 | 0.73745 | 0.73745 | 0.0 | 1.49 Comm | 0.092205 | 0.092205 | 0.092205 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31073 | 0.31073 | 0.31073 | 0.0 | 0.63 Other | | 0.05384 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792552 ave 792552 max 792552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792552 Ave neighs/atom = 396.276 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.16033382568, Press = -1.11165583727299 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1846.1275 -1846.1275 -1921.7386 -1921.7386 292.623 292.623 90141.829 90141.829 138.81828 138.81828 17000 -1845.0229 -1845.0229 -1920.4056 -1920.4056 291.73861 291.73861 90242.906 90242.906 113.67619 113.67619 Loop time of 46.2717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.867 ns/day, 12.853 hours/ns, 21.611 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.09 | 45.09 | 45.09 | 0.0 | 97.45 Neigh | 0.74472 | 0.74472 | 0.74472 | 0.0 | 1.61 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27042 | 0.27042 | 0.27042 | 0.0 | 0.58 Other | | 0.03381 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790626 ave 790626 max 790626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790626 Ave neighs/atom = 395.313 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.117249289052, Press = -1.58298427686469 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1845.0229 -1845.0229 -1920.4056 -1920.4056 291.73861 291.73861 90242.906 90242.906 113.67619 113.67619 18000 -1843.1725 -1843.1725 -1920.1075 -1920.1075 297.74628 297.74628 90130.429 90130.429 191.23476 191.23476 Loop time of 45.1533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.913 ns/day, 12.543 hours/ns, 22.147 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.137 | 44.137 | 44.137 | 0.0 | 97.75 Neigh | 0.71931 | 0.71931 | 0.71931 | 0.0 | 1.59 Comm | 0.072042 | 0.072042 | 0.072042 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21058 | 0.21058 | 0.21058 | 0.0 | 0.47 Other | | 0.01387 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8707 ave 8707 max 8707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791940 ave 791940 max 791940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791940 Ave neighs/atom = 395.97 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 292.981231645152, Press = -0.237024370099441 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1843.1725 -1843.1725 -1920.1075 -1920.1075 297.74628 297.74628 90130.429 90130.429 191.23476 191.23476 19000 -1846.0781 -1846.0781 -1922.0841 -1922.0841 294.15104 294.15104 89725.313 89725.313 369.90692 369.90692 Loop time of 44.2041 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.279 hours/ns, 22.622 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.146 | 43.146 | 43.146 | 0.0 | 97.61 Neigh | 0.66092 | 0.66092 | 0.66092 | 0.0 | 1.50 Comm | 0.15211 | 0.15211 | 0.15211 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23106 | 0.23106 | 0.23106 | 0.0 | 0.52 Other | | 0.01369 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798494 ave 798494 max 798494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798494 Ave neighs/atom = 399.247 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 292.846674353715, Press = 1.05093402851439 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1846.0781 -1846.0781 -1922.0841 -1922.0841 294.15104 294.15104 89725.313 89725.313 369.90692 369.90692 20000 -1843.32 -1843.32 -1919.9502 -1919.9502 296.56673 296.56673 90304.09 90304.09 106.09551 106.09551 Loop time of 45.4861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.635 hours/ns, 21.985 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.414 | 44.414 | 44.414 | 0.0 | 97.64 Neigh | 0.64488 | 0.64488 | 0.64488 | 0.0 | 1.42 Comm | 0.16212 | 0.16212 | 0.16212 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19154 | 0.19154 | 0.19154 | 0.0 | 0.42 Other | | 0.0738 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8681 ave 8681 max 8681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790516 ave 790516 max 790516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790516 Ave neighs/atom = 395.258 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 292.888002604798, Press = 0.0821892520451697 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1843.32 -1843.32 -1919.9502 -1919.9502 296.56673 296.56673 90304.09 90304.09 106.09551 106.09551 21000 -1843.0706 -1843.0706 -1919.8512 -1919.8512 297.14895 297.14895 90458.165 90458.165 14.226148 14.226148 Loop time of 45.0831 on 1 procs for 1000 steps with 2000 atoms Performance: 1.916 ns/day, 12.523 hours/ns, 22.181 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.061 | 44.061 | 44.061 | 0.0 | 97.73 Neigh | 0.64639 | 0.64639 | 0.64639 | 0.0 | 1.43 Comm | 0.17149 | 0.17149 | 0.17149 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1708 | 0.1708 | 0.1708 | 0.0 | 0.38 Other | | 0.0338 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8698 ave 8698 max 8698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791178 ave 791178 max 791178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791178 Ave neighs/atom = 395.589 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 292.956599476988, Press = 0.475960229770167 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1843.0706 -1843.0706 -1919.8512 -1919.8512 297.14895 297.14895 90458.165 90458.165 14.226148 14.226148 22000 -1840.0323 -1840.0323 -1917.4733 -1917.4733 299.70451 299.70451 90686.033 90686.033 -63.282312 -63.282312 Loop time of 44.0523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.700 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.002 | 43.002 | 43.002 | 0.0 | 97.62 Neigh | 0.72917 | 0.72917 | 0.72917 | 0.0 | 1.66 Comm | 0.071799 | 0.071799 | 0.071799 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.19538 | 0.19538 | 0.19538 | 0.0 | 0.44 Other | | 0.05385 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8688 ave 8688 max 8688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787916 ave 787916 max 787916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787916 Ave neighs/atom = 393.958 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.181424540631, Press = 0.254176647066178 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1840.0323 -1840.0323 -1917.4733 -1917.4733 299.70451 299.70451 90686.033 90686.033 -63.282312 -63.282312 23000 -1845.1769 -1845.1769 -1919.5049 -1919.5049 287.65681 287.65681 90514.866 90514.866 -42.532329 -42.532329 Loop time of 40.158 on 1 procs for 1000 steps with 2000 atoms Performance: 2.151 ns/day, 11.155 hours/ns, 24.902 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.274 | 39.274 | 39.274 | 0.0 | 97.80 Neigh | 0.66762 | 0.66762 | 0.66762 | 0.0 | 1.66 Comm | 0.071859 | 0.071859 | 0.071859 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1304 | 0.1304 | 0.1304 | 0.0 | 0.32 Other | | 0.01391 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670 ave 8670 max 8670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791244 ave 791244 max 791244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791244 Ave neighs/atom = 395.622 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.240803117175, Press = 0.853700439949164 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1845.1769 -1845.1769 -1919.5049 -1919.5049 287.65681 287.65681 90514.866 90514.866 -42.532329 -42.532329 24000 -1844.7782 -1844.7782 -1919.0861 -1919.0861 287.57933 287.57933 90965.23 90965.23 -280.25933 -280.25933 Loop time of 43.3602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.993 ns/day, 12.045 hours/ns, 23.063 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.404 | 42.404 | 42.404 | 0.0 | 97.79 Neigh | 0.62166 | 0.62166 | 0.62166 | 0.0 | 1.43 Comm | 0.15138 | 0.15138 | 0.15138 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16995 | 0.16995 | 0.16995 | 0.0 | 0.39 Other | | 0.01361 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788948 ave 788948 max 788948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788948 Ave neighs/atom = 394.474 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 293.296243611409, Press = 0.720930103725618 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1844.7782 -1844.7782 -1919.0861 -1919.0861 287.57933 287.57933 90965.23 90965.23 -280.25933 -280.25933 25000 -1845.7659 -1845.7659 -1920.1315 -1920.1315 287.80262 287.80262 90937.808 90937.808 -272.79145 -272.79145 Loop time of 43.6703 on 1 procs for 1000 steps with 2000 atoms Performance: 1.978 ns/day, 12.131 hours/ns, 22.899 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.529 | 42.529 | 42.529 | 0.0 | 97.39 Neigh | 0.6674 | 0.6674 | 0.6674 | 0.0 | 1.53 Comm | 0.16927 | 0.16927 | 0.16927 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29066 | 0.29066 | 0.29066 | 0.0 | 0.67 Other | | 0.0138 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785292 ave 785292 max 785292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785292 Ave neighs/atom = 392.646 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 293.23988153502, Press = 0.651301007809802 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1845.7659 -1845.7659 -1920.1315 -1920.1315 287.80262 287.80262 90937.808 90937.808 -272.79145 -272.79145 26000 -1842.3888 -1842.3888 -1918.5245 -1918.5245 294.65316 294.65316 90938.008 90938.008 -234.73264 -234.73264 Loop time of 43.3742 on 1 procs for 1000 steps with 2000 atoms Performance: 1.992 ns/day, 12.048 hours/ns, 23.055 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.303 | 42.303 | 42.303 | 0.0 | 97.53 Neigh | 0.69453 | 0.69453 | 0.69453 | 0.0 | 1.60 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21099 | 0.21099 | 0.21099 | 0.0 | 0.49 Other | | 0.05379 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670 ave 8670 max 8670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784334 ave 784334 max 784334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784334 Ave neighs/atom = 392.167 Neighbor list builds = 13 Dangerous builds = 0 90470.5538110015 LAMMPS calculation completed p Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1851.6803 -1851.6803 -1923.868 -1923.868 279.37374 279.37374 89961.28 89961.28 165.22405 165.22405 27000 -1853.4134 -1853.4134 -1924.7171 -1924.7171 275.95242 275.95242 90193.091 90193.091 19.269443 19.269443 Loop time of 40.1572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.152 ns/day, 11.155 hours/ns, 24.902 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.294 | 39.294 | 39.294 | 0.0 | 97.85 Neigh | 0.56547 | 0.56547 | 0.56547 | 0.0 | 1.41 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.38 Other | | 0.03367 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794330 ave 794330 max 794330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794330 Ave neighs/atom = 397.165 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.661401535301, Press = 1.46264764009723 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1853.4134 -1853.4134 -1924.7171 -1924.7171 275.95242 275.95242 90193.091 90193.091 19.269443 19.269443 28000 -1854.0602 -1854.0602 -1925.2366 -1925.2366 275.45997 275.45997 90531.946 90531.946 -196.05805 -196.05805 Loop time of 40.5383 on 1 procs for 1000 steps with 2000 atoms Performance: 2.131 ns/day, 11.261 hours/ns, 24.668 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.634 | 39.634 | 39.634 | 0.0 | 97.77 Neigh | 0.59723 | 0.59723 | 0.59723 | 0.0 | 1.47 Comm | 0.052301 | 0.052301 | 0.052301 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2415 | 0.2415 | 0.2415 | 0.0 | 0.60 Other | | 0.01359 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789714 ave 789714 max 789714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789714 Ave neighs/atom = 394.857 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.596755982559, Press = 1.02858970096308 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1854.0602 -1854.0602 -1925.2366 -1925.2366 275.45997 275.45997 90531.946 90531.946 -196.05805 -196.05805 29000 -1856.7842 -1856.7842 -1927.025 -1927.025 271.83911 271.83911 90107.58 90107.58 7.2916613 7.2916613 Loop time of 39.3803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.194 ns/day, 10.939 hours/ns, 25.393 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.59 | 38.59 | 38.59 | 0.0 | 97.99 Neigh | 0.53329 | 0.53329 | 0.53329 | 0.0 | 1.35 Comm | 0.071874 | 0.071874 | 0.071874 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1717 | 0.1717 | 0.1717 | 0.0 | 0.44 Other | | 0.0137 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8699 ave 8699 max 8699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792276 ave 792276 max 792276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792276 Ave neighs/atom = 396.138 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.591648388913, Press = 0.405423192031005 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1856.7842 -1856.7842 -1927.025 -1927.025 271.83911 271.83911 90107.58 90107.58 7.2916613 7.2916613 30000 -1852.4732 -1852.4732 -1923.8964 -1923.8964 276.41499 276.41499 90116.034 90116.034 69.768206 69.768206 Loop time of 38.5194 on 1 procs for 1000 steps with 2000 atoms Performance: 2.243 ns/day, 10.700 hours/ns, 25.961 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 | 37.807 | 37.807 | 37.807 | 0.0 | 98.15 Neigh | 0.45515 | 0.45515 | 0.45515 | 0.0 | 1.18 Comm | 0.071257 | 0.071257 | 0.071257 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.40 Other | | 0.03351 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8712 ave 8712 max 8712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790088 ave 790088 max 790088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790088 Ave neighs/atom = 395.044 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.59678875551, Press = 0.190229950374906 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1852.4732 -1852.4732 -1923.8964 -1923.8964 276.41499 276.41499 90116.034 90116.034 69.768206 69.768206 31000 -1856.6808 -1856.6808 -1925.2699 -1925.2699 265.44718 265.44718 89741.502 89741.502 216.99469 216.99469 Loop time of 32.9722 on 1 procs for 1000 steps with 2000 atoms Performance: 2.620 ns/day, 9.159 hours/ns, 30.329 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.336 | 32.336 | 32.336 | 0.0 | 98.07 Neigh | 0.43737 | 0.43737 | 0.43737 | 0.0 | 1.33 Comm | 0.051511 | 0.051511 | 0.051511 | 0.0 | 0.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13392 | 0.13392 | 0.13392 | 0.0 | 0.41 Other | | 0.0137 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8707 ave 8707 max 8707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795906 ave 795906 max 795906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795906 Ave neighs/atom = 397.953 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.641283244977, Press = 0.563717431947654 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1856.6808 -1856.6808 -1925.2699 -1925.2699 265.44718 265.44718 89741.502 89741.502 216.99469 216.99469 32000 -1854.3489 -1854.3489 -1925.0726 -1925.0726 273.70827 273.70827 89973.706 89973.706 117.50376 117.50376 Loop time of 38.421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.249 ns/day, 10.672 hours/ns, 26.027 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.511 | 37.511 | 37.511 | 0.0 | 97.63 Neigh | 0.64332 | 0.64332 | 0.64332 | 0.0 | 1.67 Comm | 0.082178 | 0.082178 | 0.082178 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17095 | 0.17095 | 0.17095 | 0.0 | 0.44 Other | | 0.01346 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793926 ave 793926 max 793926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793926 Ave neighs/atom = 396.963 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.615721127025, Press = 0.660233640501429 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1854.3489 -1854.3489 -1925.0726 -1925.0726 273.70827 273.70827 89973.706 89973.706 117.50376 117.50376 33000 -1856.2114 -1856.2114 -1925.1522 -1925.1522 266.80804 266.80804 90082.1 90082.1 33.030916 33.030916 Loop time of 41.9396 on 1 procs for 1000 steps with 2000 atoms Performance: 2.060 ns/day, 11.650 hours/ns, 23.844 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.885 | 40.885 | 40.885 | 0.0 | 97.49 Neigh | 0.6569 | 0.6569 | 0.6569 | 0.0 | 1.57 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27104 | 0.27104 | 0.27104 | 0.0 | 0.65 Other | | 0.01372 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794312 ave 794312 max 794312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794312 Ave neighs/atom = 397.156 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.550756846143, Press = 1.3384998131767 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1856.2114 -1856.2114 -1925.1522 -1925.1522 266.80804 266.80804 90082.1 90082.1 33.030916 33.030916 34000 -1854.807 -1854.807 -1925.5313 -1925.5313 273.71038 273.71038 90408.426 90408.426 -130.22856 -130.22856 Loop time of 43.4823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.987 ns/day, 12.078 hours/ns, 22.998 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.422 | 42.422 | 42.422 | 0.0 | 97.56 Neigh | 0.68443 | 0.68443 | 0.68443 | 0.0 | 1.57 Comm | 0.092341 | 0.092341 | 0.092341 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24977 | 0.24977 | 0.24977 | 0.0 | 0.57 Other | | 0.03356 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793386 ave 793386 max 793386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793386 Ave neighs/atom = 396.693 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.518757646473, Press = 1.22353155441894 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1854.807 -1854.807 -1925.5313 -1925.5313 273.71038 273.71038 90408.426 90408.426 -130.22856 -130.22856 35000 -1854.7676 -1854.7676 -1923.1575 -1923.1575 264.67592 264.67592 90564.224 90564.224 -207.76363 -207.76363 Loop time of 43.569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.983 ns/day, 12.102 hours/ns, 22.952 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.635 | 42.635 | 42.635 | 0.0 | 97.86 Neigh | 0.5882 | 0.5882 | 0.5882 | 0.0 | 1.35 Comm | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21958 | 0.21958 | 0.21958 | 0.0 | 0.50 Other | | 0.01385 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790298 ave 790298 max 790298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790298 Ave neighs/atom = 395.149 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.423360022527, Press = 0.986276772720474 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1854.7676 -1854.7676 -1923.1575 -1923.1575 264.67592 264.67592 90564.224 90564.224 -207.76363 -207.76363 36000 -1856.052 -1856.052 -1927.7788 -1927.7788 277.59005 277.59005 90176.693 90176.693 -25.111271 -25.111271 Loop time of 41.9762 on 1 procs for 1000 steps with 2000 atoms Performance: 2.058 ns/day, 11.660 hours/ns, 23.823 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.194 | 41.194 | 41.194 | 0.0 | 98.14 Neigh | 0.50717 | 0.50717 | 0.50717 | 0.0 | 1.21 Comm | 0.091843 | 0.091843 | 0.091843 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16943 | 0.16943 | 0.16943 | 0.0 | 0.40 Other | | 0.01355 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8701 ave 8701 max 8701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791700 ave 791700 max 791700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791700 Ave neighs/atom = 395.85 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.418573743151, Press = 0.499165297076666 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1856.052 -1856.052 -1927.7788 -1927.7788 277.59005 277.59005 90176.693 90176.693 -25.111271 -25.111271 37000 -1855.1172 -1855.1172 -1926.8287 -1926.8287 277.53109 277.53109 90148.024 90148.024 6.2062931 6.2062931 Loop time of 38.9206 on 1 procs for 1000 steps with 2000 atoms Performance: 2.220 ns/day, 10.811 hours/ns, 25.693 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 | 38.011 | 38.011 | 38.011 | 0.0 | 97.66 Neigh | 0.58013 | 0.58013 | 0.58013 | 0.0 | 1.49 Comm | 0.077933 | 0.077933 | 0.077933 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23748 | 0.23748 | 0.23748 | 0.0 | 0.61 Other | | 0.01369 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791428 ave 791428 max 791428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791428 Ave neighs/atom = 395.714 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.447097100943, Press = 0.310571910412637 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1855.1172 -1855.1172 -1926.8287 -1926.8287 277.53109 277.53109 90148.024 90148.024 6.2062931 6.2062931 38000 -1856.04 -1856.04 -1926.3379 -1926.3379 272.06005 272.06005 89812.75 89812.75 187.84082 187.84082 Loop time of 40.9149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.112 ns/day, 11.365 hours/ns, 24.441 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.868 | 39.868 | 39.868 | 0.0 | 97.44 Neigh | 0.63667 | 0.63667 | 0.63667 | 0.0 | 1.56 Comm | 0.13644 | 0.13644 | 0.13644 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23948 | 0.23948 | 0.23948 | 0.0 | 0.59 Other | | 0.03414 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8728 ave 8728 max 8728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795206 ave 795206 max 795206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795206 Ave neighs/atom = 397.603 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.475426448772, Press = 0.0333140355567478 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1856.04 -1856.04 -1926.3379 -1926.3379 272.06005 272.06005 89812.75 89812.75 187.84082 187.84082 39000 -1852.9219 -1852.9219 -1923.119 -1923.119 271.67017 271.67017 89979.959 89979.959 146.02194 146.02194 Loop time of 40.2404 on 1 procs for 1000 steps with 2000 atoms Performance: 2.147 ns/day, 11.178 hours/ns, 24.851 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.463 | 39.463 | 39.463 | 0.0 | 98.07 Neigh | 0.5021 | 0.5021 | 0.5021 | 0.0 | 1.25 Comm | 0.071881 | 0.071881 | 0.071881 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16955 | 0.16955 | 0.16955 | 0.0 | 0.42 Other | | 0.03349 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793816 ave 793816 max 793816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793816 Ave neighs/atom = 396.908 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.483924023577, Press = 0.651608854612021 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1852.9219 -1852.9219 -1923.119 -1923.119 271.67017 271.67017 89979.959 89979.959 146.02194 146.02194 40000 -1854.6312 -1854.6312 -1925.8838 -1925.8838 275.75499 275.75499 90096.264 90096.264 47.74505 47.74505 Loop time of 40.9762 on 1 procs for 1000 steps with 2000 atoms Performance: 2.109 ns/day, 11.382 hours/ns, 24.404 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.994 | 39.994 | 39.994 | 0.0 | 97.60 Neigh | 0.64521 | 0.64521 | 0.64521 | 0.0 | 1.57 Comm | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17052 | 0.17052 | 0.17052 | 0.0 | 0.42 Other | | 0.05371 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793496 ave 793496 max 793496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793496 Ave neighs/atom = 396.748 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.459727125756, Press = 1.23805360732765 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1854.6312 -1854.6312 -1925.8838 -1925.8838 275.75499 275.75499 90096.264 90096.264 47.74505 47.74505 41000 -1852.7751 -1852.7751 -1922.9372 -1922.9372 271.53482 271.53482 90466.463 90466.463 -122.18939 -122.18939 Loop time of 40.6009 on 1 procs for 1000 steps with 2000 atoms Performance: 2.128 ns/day, 11.278 hours/ns, 24.630 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.714 | 39.714 | 39.714 | 0.0 | 97.82 Neigh | 0.60205 | 0.60205 | 0.60205 | 0.0 | 1.48 Comm | 0.072134 | 0.072134 | 0.072134 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19918 | 0.19918 | 0.19918 | 0.0 | 0.49 Other | | 0.01339 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8702 ave 8702 max 8702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791544 ave 791544 max 791544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791544 Ave neighs/atom = 395.772 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.495996049565, Press = 0.893640225707081 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1852.7751 -1852.7751 -1922.9372 -1922.9372 271.53482 271.53482 90466.463 90466.463 -122.18939 -122.18939 42000 -1855.4682 -1855.4682 -1926.5729 -1926.5729 275.18251 275.18251 90246.028 90246.028 -47.107995 -47.107995 Loop time of 40.8785 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.355 hours/ns, 24.463 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.068 | 40.068 | 40.068 | 0.0 | 98.02 Neigh | 0.52377 | 0.52377 | 0.52377 | 0.0 | 1.28 Comm | 0.11169 | 0.11169 | 0.11169 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14821 | 0.14821 | 0.14821 | 0.0 | 0.36 Other | | 0.02677 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791444 ave 791444 max 791444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791444 Ave neighs/atom = 395.722 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.414002387482, Press = 0.445754625559369 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1855.4682 -1855.4682 -1926.5729 -1926.5729 275.18251 275.18251 90246.028 90246.028 -47.107995 -47.107995 43000 -1852.9762 -1852.9762 -1925.3799 -1925.3799 280.20972 280.20972 90142.343 90142.343 34.235354 34.235354 Loop time of 40.8162 on 1 procs for 1000 steps with 2000 atoms Performance: 2.117 ns/day, 11.338 hours/ns, 24.500 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.942 | 39.942 | 39.942 | 0.0 | 97.86 Neigh | 0.62722 | 0.62722 | 0.62722 | 0.0 | 1.54 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11003 | 0.11003 | 0.11003 | 0.0 | 0.27 Other | | 0.01523 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791760 ave 791760 max 791760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791760 Ave neighs/atom = 395.88 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.405949705548, Press = 0.354570940824027 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1852.9762 -1852.9762 -1925.3799 -1925.3799 280.20972 280.20972 90142.343 90142.343 34.235354 34.235354 44000 -1856.6698 -1856.6698 -1926.3169 -1926.3169 269.54139 269.54139 90064.877 90064.877 46.829717 46.829717 Loop time of 40.7937 on 1 procs for 1000 steps with 2000 atoms Performance: 2.118 ns/day, 11.332 hours/ns, 24.514 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.987 | 39.987 | 39.987 | 0.0 | 98.02 Neigh | 0.51157 | 0.51157 | 0.51157 | 0.0 | 1.25 Comm | 0.11242 | 0.11242 | 0.11242 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.37 Other | | 0.03349 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792536 ave 792536 max 792536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792536 Ave neighs/atom = 396.268 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.43101087774, Press = 0.449575817729509 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1856.6698 -1856.6698 -1926.3169 -1926.3169 269.54139 269.54139 90064.877 90064.877 46.829717 46.829717 45000 -1853.0566 -1853.0566 -1922.7651 -1922.7651 269.77939 269.77939 90343.579 90343.579 -54.03912 -54.03912 Loop time of 40.8296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.116 ns/day, 11.342 hours/ns, 24.492 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.012 | 40.012 | 40.012 | 0.0 | 98.00 Neigh | 0.54306 | 0.54306 | 0.54306 | 0.0 | 1.33 Comm | 0.091615 | 0.091615 | 0.091615 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12942 | 0.12942 | 0.12942 | 0.0 | 0.32 Other | | 0.05379 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8681 ave 8681 max 8681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788416 ave 788416 max 788416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788416 Ave neighs/atom = 394.208 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 273.449219808742, Press = 0.143457399595865 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1853.0566 -1853.0566 -1922.7651 -1922.7651 269.77939 269.77939 90343.579 90343.579 -54.03912 -54.03912 46000 -1854.5779 -1854.5779 -1925.4551 -1925.4551 274.30172 274.30172 90015.985 90015.985 104.15491 104.15491 Loop time of 40.8501 on 1 procs for 1000 steps with 2000 atoms Performance: 2.115 ns/day, 11.347 hours/ns, 24.480 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.894 | 39.894 | 39.894 | 0.0 | 97.66 Neigh | 0.52974 | 0.52974 | 0.52974 | 0.0 | 1.30 Comm | 0.092437 | 0.092437 | 0.092437 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2799 | 0.2799 | 0.2799 | 0.0 | 0.69 Other | | 0.05358 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8724 ave 8724 max 8724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792416 ave 792416 max 792416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792416 Ave neighs/atom = 396.208 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.442703065817, Press = 0.245190656361347 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1854.5779 -1854.5779 -1925.4551 -1925.4551 274.30172 274.30172 90015.985 90015.985 104.15491 104.15491 47000 -1858.3068 -1858.3068 -1927.5149 -1927.5149 267.84268 267.84268 89611.51 89611.51 272.7185 272.7185 Loop time of 39.7997 on 1 procs for 1000 steps with 2000 atoms Performance: 2.171 ns/day, 11.055 hours/ns, 25.126 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.939 | 38.939 | 38.939 | 0.0 | 97.84 Neigh | 0.61672 | 0.61672 | 0.61672 | 0.0 | 1.55 Comm | 0.051412 | 0.051412 | 0.051412 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17885 | 0.17885 | 0.17885 | 0.0 | 0.45 Other | | 0.01339 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797558 ave 797558 max 797558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797558 Ave neighs/atom = 398.779 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.426030640647, Press = 0.342482430657869 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1858.3068 -1858.3068 -1927.5149 -1927.5149 267.84268 267.84268 89611.51 89611.51 272.7185 272.7185 48000 -1858.4318 -1858.4318 -1929.5284 -1929.5284 275.15115 275.15115 89712.846 89712.846 209.58786 209.58786 Loop time of 38.2038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.612 hours/ns, 26.175 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.281 | 37.281 | 37.281 | 0.0 | 97.58 Neigh | 0.55811 | 0.55811 | 0.55811 | 0.0 | 1.46 Comm | 0.091917 | 0.091917 | 0.091917 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23955 | 0.23955 | 0.23955 | 0.0 | 0.63 Other | | 0.03357 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797708 ave 797708 max 797708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797708 Ave neighs/atom = 398.854 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.39390793024, Press = 0.616685166178123 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1858.4318 -1858.4318 -1929.5284 -1929.5284 275.15115 275.15115 89712.846 89712.846 209.58786 209.58786 49000 -1856.1795 -1856.1795 -1925.001 -1925.001 266.34629 266.34629 90216.579 90216.579 -34.488607 -34.488607 Loop time of 39.5431 on 1 procs for 1000 steps with 2000 atoms Performance: 2.185 ns/day, 10.984 hours/ns, 25.289 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.638 | 38.638 | 38.638 | 0.0 | 97.71 Neigh | 0.5599 | 0.5599 | 0.5599 | 0.0 | 1.42 Comm | 0.16218 | 0.16218 | 0.16218 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16914 | 0.16914 | 0.16914 | 0.0 | 0.43 Other | | 0.01356 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8720 ave 8720 max 8720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791898 ave 791898 max 791898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791898 Ave neighs/atom = 395.949 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.411716576663, Press = 0.647023208901216 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1856.1795 -1856.1795 -1925.001 -1925.001 266.34629 266.34629 90216.579 90216.579 -34.488607 -34.488607 50000 -1854.7273 -1854.7273 -1926.5285 -1926.5285 277.87804 277.87804 90226.122 90226.122 -29.312317 -29.312317 Loop time of 38.0302 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.564 hours/ns, 26.295 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.182 | 37.182 | 37.182 | 0.0 | 97.77 Neigh | 0.53406 | 0.53406 | 0.53406 | 0.0 | 1.40 Comm | 0.071624 | 0.071624 | 0.071624 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2092 | 0.2092 | 0.2092 | 0.0 | 0.55 Other | | 0.03364 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791782 ave 791782 max 791782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791782 Ave neighs/atom = 395.891 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.402753152046, Press = 0.418677889832895 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1854.7273 -1854.7273 -1926.5285 -1926.5285 277.87804 277.87804 90226.122 90226.122 -29.312317 -29.312317 51000 -1853.9266 -1853.9266 -1926.1902 -1926.1902 279.66762 279.66762 90508.959 90508.959 -175.54999 -175.54999 Loop time of 39.1515 on 1 procs for 1000 steps with 2000 atoms Performance: 2.207 ns/day, 10.875 hours/ns, 25.542 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 | 38.322 | 38.322 | 38.322 | 0.0 | 97.88 Neigh | 0.49519 | 0.49519 | 0.49519 | 0.0 | 1.26 Comm | 0.11165 | 0.11165 | 0.11165 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20882 | 0.20882 | 0.20882 | 0.0 | 0.53 Other | | 0.01342 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8696 ave 8696 max 8696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791410 ave 791410 max 791410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791410 Ave neighs/atom = 395.705 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.38977876038, Press = 0.483454339666757 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1853.9266 -1853.9266 -1926.1902 -1926.1902 279.66762 279.66762 90508.959 90508.959 -175.54999 -175.54999 52000 -1856.1968 -1856.1968 -1927.6137 -1927.6137 276.39091 276.39091 90469.843 90469.843 -188.48738 -188.48738 Loop time of 38.5377 on 1 procs for 1000 steps with 2000 atoms Performance: 2.242 ns/day, 10.705 hours/ns, 25.949 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.645 | 37.645 | 37.645 | 0.0 | 97.68 Neigh | 0.5819 | 0.5819 | 0.5819 | 0.0 | 1.51 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18571 | 0.18571 | 0.18571 | 0.0 | 0.48 Other | | 0.01348 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788538 ave 788538 max 788538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788538 Ave neighs/atom = 394.269 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.383740320579, Press = 0.0902482696581112 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1856.1968 -1856.1968 -1927.6137 -1927.6137 276.39091 276.39091 90469.843 90469.843 -188.48738 -188.48738 53000 -1854.2528 -1854.2528 -1924.1637 -1924.1637 270.56245 270.56245 90223.397 90223.397 -15.932051 -15.932051 Loop time of 38.8188 on 1 procs for 1000 steps with 2000 atoms Performance: 2.226 ns/day, 10.783 hours/ns, 25.761 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.986 | 37.986 | 37.986 | 0.0 | 97.86 Neigh | 0.52237 | 0.52237 | 0.52237 | 0.0 | 1.35 Comm | 0.11191 | 0.11191 | 0.11191 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16459 | 0.16459 | 0.16459 | 0.0 | 0.42 Other | | 0.03347 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789322 ave 789322 max 789322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789322 Ave neighs/atom = 394.661 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.355829563598, Press = 0.121593806605603 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1854.2528 -1854.2528 -1924.1637 -1924.1637 270.56245 270.56245 90223.397 90223.397 -15.932051 -15.932051 54000 -1853.6586 -1853.6586 -1925.5236 -1925.5236 278.12502 278.12502 90055.035 90055.035 71.351176 71.351176 Loop time of 39.3927 on 1 procs for 1000 steps with 2000 atoms Performance: 2.193 ns/day, 10.942 hours/ns, 25.385 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 | 38.493 | 38.493 | 38.493 | 0.0 | 97.71 Neigh | 0.54587 | 0.54587 | 0.54587 | 0.0 | 1.39 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20928 | 0.20928 | 0.20928 | 0.0 | 0.53 Other | | 0.03341 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793200 ave 793200 max 793200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793200 Ave neighs/atom = 396.6 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.368076043809, Press = 0.267341463430273 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1853.6586 -1853.6586 -1925.5236 -1925.5236 278.12502 278.12502 90055.035 90055.035 71.351176 71.351176 55000 -1855.0587 -1855.0587 -1926.0304 -1926.0304 274.66789 274.66789 89919.824 89919.824 137.88788 137.88788 Loop time of 38.5839 on 1 procs for 1000 steps with 2000 atoms Performance: 2.239 ns/day, 10.718 hours/ns, 25.918 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 | 37.784 | 37.784 | 37.784 | 0.0 | 97.93 Neigh | 0.52438 | 0.52438 | 0.52438 | 0.0 | 1.36 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.39 Other | | 0.01358 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8708 ave 8708 max 8708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795544 ave 795544 max 795544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795544 Ave neighs/atom = 397.772 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.317786161179, Press = 0.465673283704697 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1855.0587 -1855.0587 -1926.0304 -1926.0304 274.66789 274.66789 89919.824 89919.824 137.88788 137.88788 56000 -1855.6181 -1855.6181 -1927.0665 -1927.0665 276.51296 276.51296 89978.966 89978.966 92.845439 92.845439 Loop time of 39.0029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.215 ns/day, 10.834 hours/ns, 25.639 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.232 | 38.232 | 38.232 | 0.0 | 98.02 Neigh | 0.47656 | 0.47656 | 0.47656 | 0.0 | 1.22 Comm | 0.13155 | 0.13155 | 0.13155 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.33 Other | | 0.03359 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8724 ave 8724 max 8724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794772 ave 794772 max 794772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794772 Ave neighs/atom = 397.386 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.329576208779, Press = 0.45172846322927 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1855.6181 -1855.6181 -1927.0665 -1927.0665 276.51296 276.51296 89978.966 89978.966 92.845439 92.845439 57000 -1852.3232 -1852.3232 -1923.7602 -1923.7602 276.46868 276.46868 90443.851 90443.851 -108.82768 -108.82768 Loop time of 40.0654 on 1 procs for 1000 steps with 2000 atoms Performance: 2.156 ns/day, 11.129 hours/ns, 24.959 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.139 | 39.139 | 39.139 | 0.0 | 97.69 Neigh | 0.61098 | 0.61098 | 0.61098 | 0.0 | 1.52 Comm | 0.091818 | 0.091818 | 0.091818 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19027 | 0.19027 | 0.19027 | 0.0 | 0.47 Other | | 0.03342 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8718 ave 8718 max 8718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789554 ave 789554 max 789554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789554 Ave neighs/atom = 394.777 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.356685573763, Press = 0.472490506469277 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1852.3232 -1852.3232 -1923.7602 -1923.7602 276.46868 276.46868 90443.851 90443.851 -108.82768 -108.82768 58000 -1856.1826 -1856.1826 -1926.375 -1926.375 271.65171 271.65171 90649.61 90649.61 -280.14089 -280.14089 Loop time of 39.4943 on 1 procs for 1000 steps with 2000 atoms Performance: 2.188 ns/day, 10.971 hours/ns, 25.320 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.557 | 38.557 | 38.557 | 0.0 | 97.63 Neigh | 0.49103 | 0.49103 | 0.49103 | 0.0 | 1.24 Comm | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28062 | 0.28062 | 0.28062 | 0.0 | 0.71 Other | | 0.01348 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788998 ave 788998 max 788998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788998 Ave neighs/atom = 394.499 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.36054375826, Press = 0.339259723479522 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1856.1826 -1856.1826 -1926.375 -1926.375 271.65171 271.65171 90649.61 90649.61 -280.14089 -280.14089 59000 -1851.7534 -1851.7534 -1923.2663 -1923.2663 276.76232 276.76232 90811.703 90811.703 -302.08506 -302.08506 Loop time of 37.3965 on 1 procs for 1000 steps with 2000 atoms Performance: 2.310 ns/day, 10.388 hours/ns, 26.740 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 | 36.602 | 36.602 | 36.602 | 0.0 | 97.88 Neigh | 0.51888 | 0.51888 | 0.51888 | 0.0 | 1.39 Comm | 0.072692 | 0.072692 | 0.072692 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16925 | 0.16925 | 0.16925 | 0.0 | 0.45 Other | | 0.03363 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785140 ave 785140 max 785140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785140 Ave neighs/atom = 392.57 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.364874489332, Press = 0.131586213477712 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1851.7534 -1851.7534 -1923.2663 -1923.2663 276.76232 276.76232 90811.703 90811.703 -302.08506 -302.08506 60000 -1856.2715 -1856.2715 -1927.1888 -1927.1888 274.4573 274.4573 90125.492 90125.492 3.6668421 3.6668421 Loop time of 39.4182 on 1 procs for 1000 steps with 2000 atoms Performance: 2.192 ns/day, 10.950 hours/ns, 25.369 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.532 | 38.532 | 38.532 | 0.0 | 97.75 Neigh | 0.55969 | 0.55969 | 0.55969 | 0.0 | 1.42 Comm | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17978 | 0.17978 | 0.17978 | 0.0 | 0.46 Other | | 0.01359 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8692 ave 8692 max 8692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790520 ave 790520 max 790520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790520 Ave neighs/atom = 395.26 Neighbor list builds = 13 Dangerous builds = 0 90179.4210602006 LAMMPS calculation completed