LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.829274 30.829274 30.829274) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.829274 30.829274 30.829274) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 29301.5019875139 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_152208847456_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12911.614 -12911.614 -12977.026 -12977.026 253.15 253.15 29301.502 29301.502 2384.4714 2384.4714 1000 -12910.372 -12910.372 -12976.996 -12976.996 257.84219 257.84219 29426.681 29426.681 -220.79718 -220.79718 Loop time of 287.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.300 ns/day, 79.931 hours/ns, 3.475 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 | 287.63 | 287.63 | 287.63 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025323 | 0.025323 | 0.025323 | 0.0 | 0.01 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.085623 | 0.085623 | 0.085623 | 0.0 | 0.03 Other | | 0.01216 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12910.372 -12910.372 -12976.996 -12976.996 257.84219 257.84219 29426.681 29426.681 -220.79718 -220.79718 2000 -12908.771 -12908.771 -12973.732 -12973.732 251.40488 251.40488 29437.702 29437.702 -1243.8135 -1243.8135 Loop time of 279.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.564 hours/ns, 3.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.11 | 279.11 | 279.11 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024794 | 0.024794 | 0.024794 | 0.0 | 0.01 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.083561 | 0.083561 | 0.083561 | 0.0 | 0.03 Other | | 0.01201 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152814.0 ave 152814 max 152814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152814 Ave neighs/atom = 76.407000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12908.771 -12908.771 -12973.732 -12973.732 251.40488 251.40488 29437.702 29437.702 -1243.8135 -1243.8135 3000 -12907.887 -12907.887 -12972.493 -12972.493 250.03113 250.03113 29419.036 29419.036 2263.7645 2263.7645 Loop time of 278.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.451 hours/ns, 3.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.71 | 278.71 | 278.71 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024396 | 0.024396 | 0.024396 | 0.0 | 0.01 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.083277 | 0.083277 | 0.083277 | 0.0 | 0.03 Other | | 0.0117 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151828.0 ave 151828 max 151828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151828 Ave neighs/atom = 75.914000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12907.887 -12907.887 -12972.493 -12972.493 250.03113 250.03113 29419.036 29419.036 2263.7645 2263.7645 4000 -12908.816 -12908.816 -12972.388 -12972.388 246.02914 246.02914 29444.592 29444.592 -1053.7606 -1053.7606 Loop time of 278.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.277 hours/ns, 3.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.08 | 278.08 | 278.08 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024748 | 0.024748 | 0.024748 | 0.0 | 0.01 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.083481 | 0.083481 | 0.083481 | 0.0 | 0.03 Other | | 0.0119 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152696.0 ave 152696 max 152696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152696 Ave neighs/atom = 76.348000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12908.816 -12908.816 -12972.388 -12972.388 246.02914 246.02914 29444.592 29444.592 -1053.7606 -1053.7606 5000 -12907.094 -12907.094 -12971.558 -12971.558 249.48123 249.48123 29480.949 29480.949 -2051.8867 -2051.8867 Loop time of 278.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.498 hours/ns, 3.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.87 | 278.87 | 278.87 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024537 | 0.024537 | 0.024537 | 0.0 | 0.01 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.084903 | 0.084903 | 0.084903 | 0.0 | 0.03 Other | | 0.01192 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151716.0 ave 151716 max 151716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151716 Ave neighs/atom = 75.858000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 257.295152054444, Press = 21.6264955418047 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12907.094 -12907.094 -12971.558 -12971.558 249.48123 249.48123 29480.949 29480.949 -2051.8867 -2051.8867 6000 -12909.487 -12909.487 -12974.101 -12974.101 250.06179 250.06179 29392.355 29392.355 2985.2147 2985.2147 Loop time of 278.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.438 hours/ns, 3.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.65 | 278.65 | 278.65 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024823 | 0.024823 | 0.024823 | 0.0 | 0.01 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087287 | 0.087287 | 0.087287 | 0.0 | 0.03 Other | | 0.01197 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151606.0 ave 151606 max 151606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151606 Ave neighs/atom = 75.803000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.405185421105, Press = -2.98854097827433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12909.487 -12909.487 -12974.101 -12974.101 250.06179 250.06179 29392.355 29392.355 2985.2147 2985.2147 7000 -12908.805 -12908.805 -12975.264 -12975.264 257.20167 257.20167 29430.903 29430.903 862.52058 862.52058 Loop time of 279.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.592 hours/ns, 3.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.21 | 279.21 | 279.21 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 0.01 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.087472 | 0.087472 | 0.087472 | 0.0 | 0.03 Other | | 0.01184 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152066.0 ave 152066 max 152066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152066 Ave neighs/atom = 76.033000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.881744054971, Press = 40.1911437851831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12908.805 -12908.805 -12975.264 -12975.264 257.20167 257.20167 29430.903 29430.903 862.52058 862.52058 8000 -12907.974 -12907.974 -12973.758 -12973.758 254.59314 254.59314 29454.707 29454.707 -1099.8705 -1099.8705 Loop time of 278.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.326 hours/ns, 3.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.25 | 278.25 | 278.25 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024854 | 0.024854 | 0.024854 | 0.0 | 0.01 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087289 | 0.087289 | 0.087289 | 0.0 | 0.03 Other | | 0.01185 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151726.0 ave 151726 max 151726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151726 Ave neighs/atom = 75.863000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.11467514761, Press = 15.5831803989004 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12907.974 -12907.974 -12973.758 -12973.758 254.59314 254.59314 29454.707 29454.707 -1099.8705 -1099.8705 9000 -12912.402 -12912.402 -12975.335 -12975.335 243.55975 243.55975 29440.882 29440.882 -334.17808 -334.17808 Loop time of 276.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.312 ns/day, 76.928 hours/ns, 3.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.82 | 276.82 | 276.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024656 | 0.024656 | 0.024656 | 0.0 | 0.01 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087682 | 0.087682 | 0.087682 | 0.0 | 0.03 Other | | 0.01184 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151558.0 ave 151558 max 151558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151558 Ave neighs/atom = 75.779000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.729087530377, Press = 6.21871829840867 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12912.402 -12912.402 -12975.335 -12975.335 243.55975 243.55975 29440.882 29440.882 -334.17808 -334.17808 10000 -12909.403 -12909.403 -12974.284 -12974.284 251.09904 251.09904 29427.125 29427.125 1196.024 1196.024 Loop time of 276.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.312 ns/day, 76.940 hours/ns, 3.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.86 | 276.86 | 276.86 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.01 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.087731 | 0.087731 | 0.087731 | 0.0 | 0.03 Other | | 0.01192 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151658.0 ave 151658 max 151658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151658 Ave neighs/atom = 75.829000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.812950860639, Press = 7.15891067171289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12909.403 -12909.403 -12974.284 -12974.284 251.09904 251.09904 29427.125 29427.125 1196.024 1196.024 11000 -12908.139 -12908.139 -12974.226 -12974.226 255.76675 255.76675 29439.603 29439.603 -270.09622 -270.09622 Loop time of 277.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.218 hours/ns, 3.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.86 | 277.86 | 277.86 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 0.01 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.091958 | 0.091958 | 0.091958 | 0.0 | 0.03 Other | | 0.01173 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151870.0 ave 151870 max 151870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151870 Ave neighs/atom = 75.935000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.522286929411, Press = 13.2771035605994 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12908.139 -12908.139 -12974.226 -12974.226 255.76675 255.76675 29439.603 29439.603 -270.09622 -270.09622 12000 -12908.874 -12908.874 -12974.54 -12974.54 254.1335 254.1335 29475.042 29475.042 -2103.0524 -2103.0524 Loop time of 278.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.302 hours/ns, 3.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.16 | 278.16 | 278.16 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024627 | 0.024627 | 0.024627 | 0.0 | 0.01 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.0875 | 0.0875 | 0.0875 | 0.0 | 0.03 Other | | 0.01192 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151528.0 ave 151528 max 151528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151528 Ave neighs/atom = 75.764000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.784360443305, Press = 2.92993460264597 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12908.874 -12908.874 -12974.54 -12974.54 254.1335 254.1335 29475.042 29475.042 -2103.0524 -2103.0524 13000 -12907.351 -12907.351 -12972.856 -12972.856 253.51302 253.51302 29419.143 29419.143 1453.3267 1453.3267 Loop time of 282.357 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.432 hours/ns, 3.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.23 | 282.23 | 282.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024855 | 0.024855 | 0.024855 | 0.0 | 0.01 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.088323 | 0.088323 | 0.088323 | 0.0 | 0.03 Other | | 0.01201 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151402.0 ave 151402 max 151402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151402 Ave neighs/atom = 75.701000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.759097933921, Press = 3.39004493899989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12907.351 -12907.351 -12972.856 -12972.856 253.51302 253.51302 29419.143 29419.143 1453.3267 1453.3267 14000 -12908.899 -12908.899 -12973.801 -12973.801 251.17818 251.17818 29443.908 29443.908 -35.268022 -35.268022 Loop time of 278.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.351 hours/ns, 3.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.34 | 278.34 | 278.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024591 | 0.024591 | 0.024591 | 0.0 | 0.01 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.087134 | 0.087134 | 0.087134 | 0.0 | 0.03 Other | | 0.0118 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151938.0 ave 151938 max 151938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151938 Ave neighs/atom = 75.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.729457898506, Press = 7.92157495679256 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12908.899 -12908.899 -12973.801 -12973.801 251.17818 251.17818 29443.908 29443.908 -35.268022 -35.268022 15000 -12905.693 -12905.693 -12973.579 -12973.579 262.7276 262.7276 29487.013 29487.013 -3312.3002 -3312.3002 Loop time of 277.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.194 hours/ns, 3.598 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.77 | 277.77 | 277.77 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024757 | 0.024757 | 0.024757 | 0.0 | 0.01 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.087184 | 0.087184 | 0.087184 | 0.0 | 0.03 Other | | 0.01187 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151576.0 ave 151576 max 151576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151576 Ave neighs/atom = 75.788000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860142658547, Press = 1.31273859410513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12905.693 -12905.693 -12973.579 -12973.579 262.7276 262.7276 29487.013 29487.013 -3312.3002 -3312.3002 16000 -12909.551 -12909.551 -12974.604 -12974.604 251.75951 251.75951 29415.12 29415.12 1818.8158 1818.8158 Loop time of 278.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.261 hours/ns, 3.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.01 | 278.01 | 278.01 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024839 | 0.024839 | 0.024839 | 0.0 | 0.01 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.087379 | 0.087379 | 0.087379 | 0.0 | 0.03 Other | | 0.01183 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151308.0 ave 151308 max 151308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151308 Ave neighs/atom = 75.654000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.013719207989, Press = -0.446513741508462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12909.551 -12909.551 -12974.604 -12974.604 251.75951 251.75951 29415.12 29415.12 1818.8158 1818.8158 17000 -12907.86 -12907.86 -12973.797 -12973.797 255.18139 255.18139 29433.486 29433.486 970.81872 970.81872 Loop time of 277.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.187 hours/ns, 3.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.75 | 277.75 | 277.75 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024656 | 0.024656 | 0.024656 | 0.0 | 0.01 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.087542 | 0.087542 | 0.087542 | 0.0 | 0.03 Other | | 0.01188 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151874.0 ave 151874 max 151874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151874 Ave neighs/atom = 75.937000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043570462819, Press = 4.99491171546509 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12907.86 -12907.86 -12973.797 -12973.797 255.18139 255.18139 29433.486 29433.486 970.81872 970.81872 18000 -12909.405 -12909.405 -12972.761 -12972.761 245.19568 245.19568 29433.172 29433.172 394.69917 394.69917 Loop time of 277.347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.312 ns/day, 77.041 hours/ns, 3.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.22 | 277.22 | 277.22 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024724 | 0.024724 | 0.024724 | 0.0 | 0.01 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.08712 | 0.08712 | 0.08712 | 0.0 | 0.03 Other | | 0.01173 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151626.0 ave 151626 max 151626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151626 Ave neighs/atom = 75.813000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.051938117563, Press = 4.62915144269009 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12909.405 -12909.405 -12972.761 -12972.761 245.19568 245.19568 29433.172 29433.172 394.69917 394.69917 19000 -12908.003 -12908.003 -12974.192 -12974.192 256.15942 256.15942 29465.809 29465.809 -1553.6663 -1553.6663 Loop time of 277.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.126 hours/ns, 3.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.53 | 277.53 | 277.53 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024658 | 0.024658 | 0.024658 | 0.0 | 0.01 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.087244 | 0.087244 | 0.087244 | 0.0 | 0.03 Other | | 0.01177 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151774.0 ave 151774 max 151774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151774 Ave neighs/atom = 75.887000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.111763221427, Press = 1.09255431755551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12908.003 -12908.003 -12974.192 -12974.192 256.15942 256.15942 29465.809 29465.809 -1553.6663 -1553.6663 20000 -12904.261 -12904.261 -12972.508 -12972.508 264.12245 264.12245 29422.264 29422.264 1631.36 1631.36 Loop time of 277.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.156 hours/ns, 3.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.64 | 277.64 | 277.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024466 | 0.024466 | 0.024466 | 0.0 | 0.01 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.086779 | 0.086779 | 0.086779 | 0.0 | 0.03 Other | | 0.01171 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151374.0 ave 151374 max 151374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151374 Ave neighs/atom = 75.687000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.130578011409, Press = 1.29583113036319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12904.261 -12904.261 -12972.508 -12972.508 264.12245 264.12245 29422.264 29422.264 1631.36 1631.36 21000 -12908.958 -12908.958 -12973.575 -12973.575 250.07669 250.07669 29412.931 29412.931 2094.2395 2094.2395 Loop time of 278.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.476 hours/ns, 3.585 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.79 | 278.79 | 278.79 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024732 | 0.024732 | 0.024732 | 0.0 | 0.01 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.087342 | 0.087342 | 0.087342 | 0.0 | 0.03 Other | | 0.01181 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151928.0 ave 151928 max 151928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151928 Ave neighs/atom = 75.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.241891546931, Press = 6.34932821800034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12908.958 -12908.958 -12973.575 -12973.575 250.07669 250.07669 29412.931 29412.931 2094.2395 2094.2395 22000 -12908.09 -12908.09 -12973.685 -12973.685 253.86162 253.86162 29492.012 29492.012 -3390.6447 -3390.6447 Loop time of 277.836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.177 hours/ns, 3.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.71 | 277.71 | 277.71 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024572 | 0.024572 | 0.024572 | 0.0 | 0.01 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.087399 | 0.087399 | 0.087399 | 0.0 | 0.03 Other | | 0.01179 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151992.0 ave 151992 max 151992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151992 Ave neighs/atom = 75.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357152109603, Press = 3.44422583625744 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12908.09 -12908.09 -12973.685 -12973.685 253.86162 253.86162 29492.012 29492.012 -3390.6447 -3390.6447 23000 -12907.355 -12907.355 -12974.245 -12974.245 258.8728 258.8728 29445.295 29445.295 -476.34 -476.34 Loop time of 277.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.312 ns/day, 76.955 hours/ns, 3.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.92 | 276.92 | 276.92 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02454 | 0.02454 | 0.02454 | 0.0 | 0.01 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.08682 | 0.08682 | 0.08682 | 0.0 | 0.03 Other | | 0.01171 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151078.0 ave 151078 max 151078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151078 Ave neighs/atom = 75.539000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.319292343024, Press = 1.61334989855152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12907.355 -12907.355 -12974.245 -12974.245 258.8728 258.8728 29445.295 29445.295 -476.34 -476.34 24000 -12909 -12909 -12974.767 -12974.767 254.52544 254.52544 29439.537 29439.537 218.32077 218.32077 Loop time of 266.086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.325 ns/day, 73.913 hours/ns, 3.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.97 | 265.97 | 265.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023971 | 0.023971 | 0.023971 | 0.0 | 0.01 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.085258 | 0.085258 | 0.085258 | 0.0 | 0.03 Other | | 0.01154 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151380.0 ave 151380 max 151380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151380 Ave neighs/atom = 75.690000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.3869860751, Press = 2.0811913380337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12909 -12909 -12974.767 -12974.767 254.52544 254.52544 29439.537 29439.537 218.32077 218.32077 25000 -12909.389 -12909.389 -12974.916 -12974.916 253.59652 253.59652 29438.555 29438.555 91.709451 91.709451 Loop time of 265.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.325 ns/day, 73.735 hours/ns, 3.767 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.33 | 265.33 | 265.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024022 | 0.024022 | 0.024022 | 0.0 | 0.01 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.085038 | 0.085038 | 0.085038 | 0.0 | 0.03 Other | | 0.01143 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151666.0 ave 151666 max 151666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151666 Ave neighs/atom = 75.833000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.483182490337, Press = 2.84189783308645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12909.389 -12909.389 -12974.916 -12974.916 253.59652 253.59652 29438.555 29438.555 91.709451 91.709451 26000 -12907.311 -12907.311 -12972.686 -12972.686 253.00762 253.00762 29472.13 29472.13 -2186.8112 -2186.8112 Loop time of 255.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.338 ns/day, 70.955 hours/ns, 3.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.32 | 255.32 | 255.32 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023287 | 0.023287 | 0.023287 | 0.0 | 0.01 Output | 5.57e-05 | 5.57e-05 | 5.57e-05 | 0.0 | 0.00 Modify | 0.082825 | 0.082825 | 0.082825 | 0.0 | 0.03 Other | | 0.01114 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151614.0 ave 151614 max 151614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151614 Ave neighs/atom = 75.807000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.455153684166, Press = 1.30533303214317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12907.311 -12907.311 -12972.686 -12972.686 253.00762 253.00762 29472.13 29472.13 -2186.8112 -2186.8112 27000 -12911.017 -12911.017 -12975.311 -12975.311 248.82763 248.82763 29416.945 29416.945 1802.0641 1802.0641 Loop time of 254.553 on 1 procs for 1000 steps with 2000 atoms Performance: 0.339 ns/day, 70.709 hours/ns, 3.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.43 | 254.43 | 254.43 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023432 | 0.023432 | 0.023432 | 0.0 | 0.01 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.083673 | 0.083673 | 0.083673 | 0.0 | 0.03 Other | | 0.01123 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151406.0 ave 151406 max 151406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151406 Ave neighs/atom = 75.703000 Neighbor list builds = 0 Dangerous builds = 0 29441.5093855584 LAMMPS calculation completed , Press = -0.261138859339296 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12897.693 -12897.693 -12968.588 -12968.588 274.36978 274.36978 29479.828 29479.828 -2056.9456 -2056.9456 28000 -12898.802 -12898.802 -12968.948 -12968.948 271.47238 271.47238 29474.464 29474.464 -1335.6548 -1335.6548 Loop time of 242.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.262 hours/ns, 4.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.03 | 242.03 | 242.03 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02384 | 0.02384 | 0.02384 | 0.0 | 0.01 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.082197 | 0.082197 | 0.082197 | 0.0 | 0.03 Other | | 0.01102 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151642.0 ave 151642 max 151642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151642 Ave neighs/atom = 75.821000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.745368627467, Press = -0.294512772611341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12898.802 -12898.802 -12968.948 -12968.948 271.47238 271.47238 29474.464 29474.464 -1335.6548 -1335.6548 29000 -12896.714 -12896.714 -12967.477 -12967.477 273.86215 273.86215 29467.892 29467.892 -1055.3818 -1055.3818 Loop time of 243.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.355 ns/day, 67.536 hours/ns, 4.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.01 | 243.01 | 243.01 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023558 | 0.023558 | 0.023558 | 0.0 | 0.01 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.081763 | 0.081763 | 0.081763 | 0.0 | 0.03 Other | | 0.01084 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151594.0 ave 151594 max 151594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151594 Ave neighs/atom = 75.797000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.741895905873, Press = -0.324078807478025 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12896.714 -12896.714 -12967.477 -12967.477 273.86215 273.86215 29467.892 29467.892 -1055.3818 -1055.3818 30000 -12900.469 -12900.469 -12970.04 -12970.04 269.24616 269.24616 29465.449 29465.449 -1079.0434 -1079.0434 Loop time of 240.538 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.816 hours/ns, 4.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.42 | 240.42 | 240.42 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023707 | 0.023707 | 0.023707 | 0.0 | 0.01 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.082349 | 0.082349 | 0.082349 | 0.0 | 0.03 Other | | 0.01105 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151614.0 ave 151614 max 151614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151614 Ave neighs/atom = 75.807000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.771117219304, Press = -0.288977899960093 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12900.469 -12900.469 -12970.04 -12970.04 269.24616 269.24616 29465.449 29465.449 -1079.0434 -1079.0434 31000 -12898.258 -12898.258 -12968.421 -12968.421 271.53643 271.53643 29472.001 29472.001 -1391.3142 -1391.3142 Loop time of 243.742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.354 ns/day, 67.706 hours/ns, 4.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.62 | 243.62 | 243.62 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023704 | 0.023704 | 0.023704 | 0.0 | 0.01 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.082752 | 0.082752 | 0.082752 | 0.0 | 0.03 Other | | 0.01101 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151754.0 ave 151754 max 151754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151754 Ave neighs/atom = 75.877000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.757966143327, Press = -0.849819708615371 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12898.258 -12898.258 -12968.421 -12968.421 271.53643 271.53643 29472.001 29472.001 -1391.3142 -1391.3142 32000 -12899.34 -12899.34 -12970.154 -12970.154 274.0564 274.0564 29484.324 29484.324 -2360.1807 -2360.1807 Loop time of 243.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.355 ns/day, 67.584 hours/ns, 4.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.18 | 243.18 | 243.18 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023711 | 0.023711 | 0.023711 | 0.0 | 0.01 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.082047 | 0.082047 | 0.082047 | 0.0 | 0.03 Other | | 0.01095 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151674.0 ave 151674 max 151674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151674 Ave neighs/atom = 75.837000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.769907295886, Press = -0.387470137947936 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12899.34 -12899.34 -12970.154 -12970.154 274.0564 274.0564 29484.324 29484.324 -2360.1807 -2360.1807 33000 -12895.339 -12895.339 -12965.506 -12965.506 271.55404 271.55404 29491.118 29491.118 -2447.2843 -2447.2843 Loop time of 239.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.565 hours/ns, 4.173 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.52 | 239.52 | 239.52 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023704 | 0.023704 | 0.023704 | 0.0 | 0.01 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.081572 | 0.081572 | 0.081572 | 0.0 | 0.03 Other | | 0.01096 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151496.0 ave 151496 max 151496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151496 Ave neighs/atom = 75.748000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.79158094264, Press = 0.573315367317597 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12895.339 -12895.339 -12965.506 -12965.506 271.55404 271.55404 29491.118 29491.118 -2447.2843 -2447.2843 34000 -12899.478 -12899.478 -12968.713 -12968.713 267.9451 267.9451 29484.986 29484.986 -2399.4683 -2399.4683 Loop time of 240.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.883 hours/ns, 4.153 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.66 | 240.66 | 240.66 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023694 | 0.023694 | 0.023694 | 0.0 | 0.01 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.081944 | 0.081944 | 0.081944 | 0.0 | 0.03 Other | | 0.01085 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151650.0 ave 151650 max 151650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151650 Ave neighs/atom = 75.825000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889737658371, Press = 0.278384517503446 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12899.478 -12899.478 -12968.713 -12968.713 267.9451 267.9451 29484.986 29484.986 -2399.4683 -2399.4683 35000 -12900.124 -12900.124 -12969.817 -12969.817 269.72016 269.72016 29471.715 29471.715 -1365.6622 -1365.6622 Loop time of 242.235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.288 hours/ns, 4.128 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.12 | 242.12 | 242.12 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023877 | 0.023877 | 0.023877 | 0.0 | 0.01 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.082725 | 0.082725 | 0.082725 | 0.0 | 0.03 Other | | 0.011 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151690.0 ave 151690 max 151690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151690 Ave neighs/atom = 75.845000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.929966229744, Press = -0.395178355707898 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12900.124 -12900.124 -12969.817 -12969.817 269.72016 269.72016 29471.715 29471.715 -1365.6622 -1365.6622 36000 -12899.689 -12899.689 -12968.265 -12968.265 265.39602 265.39602 29463.231 29463.231 -803.69124 -803.69124 Loop time of 241.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.358 ns/day, 67.085 hours/ns, 4.141 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.39 | 241.39 | 241.39 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023606 | 0.023606 | 0.023606 | 0.0 | 0.01 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.081831 | 0.081831 | 0.081831 | 0.0 | 0.03 Other | | 0.01099 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151646.0 ave 151646 max 151646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151646 Ave neighs/atom = 75.823000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920774072819, Press = -0.407240255499642 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12899.689 -12899.689 -12968.265 -12968.265 265.39602 265.39602 29463.231 29463.231 -803.69124 -803.69124 37000 -12898.598 -12898.598 -12968.828 -12968.828 271.79815 271.79815 29473.585 29473.585 -1394.7557 -1394.7557 Loop time of 238.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.362 ns/day, 66.227 hours/ns, 4.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.3 | 238.3 | 238.3 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023581 | 0.023581 | 0.023581 | 0.0 | 0.01 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.081535 | 0.081535 | 0.081535 | 0.0 | 0.03 Other | | 0.01108 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151840.0 ave 151840 max 151840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151840 Ave neighs/atom = 75.920000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.942369217837, Press = -0.868647760852538 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12898.598 -12898.598 -12968.828 -12968.828 271.79815 271.79815 29473.585 29473.585 -1394.7557 -1394.7557 38000 -12896.939 -12896.939 -12968.923 -12968.923 278.58517 278.58517 29477.961 29477.961 -1922.5137 -1922.5137 Loop time of 242.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.356 ns/day, 67.370 hours/ns, 4.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.42 | 242.42 | 242.42 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023316 | 0.023316 | 0.023316 | 0.0 | 0.01 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.081725 | 0.081725 | 0.081725 | 0.0 | 0.03 Other | | 0.01094 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151702.0 ave 151702 max 151702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151702 Ave neighs/atom = 75.851000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883205892695, Press = -0.844898082763543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12896.939 -12896.939 -12968.923 -12968.923 278.58517 278.58517 29477.961 29477.961 -1922.5137 -1922.5137 39000 -12900.63 -12900.63 -12970.688 -12970.688 271.13451 271.13451 29487.112 29487.112 -2673.1013 -2673.1013 Loop time of 243.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.355 ns/day, 67.671 hours/ns, 4.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.5 | 243.5 | 243.5 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 0.01 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.081577 | 0.081577 | 0.081577 | 0.0 | 0.03 Other | | 0.01087 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151530.0 ave 151530 max 151530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151530 Ave neighs/atom = 75.765000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861714886332, Press = -1.41372263024055 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12900.63 -12900.63 -12970.688 -12970.688 271.13451 271.13451 29487.112 29487.112 -2673.1013 -2673.1013 40000 -12897.633 -12897.633 -12968.014 -12968.014 272.38137 272.38137 29488.963 29488.963 -2538.8093 -2538.8093 Loop time of 241.661 on 1 procs for 1000 steps with 2000 atoms Performance: 0.358 ns/day, 67.128 hours/ns, 4.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.55 | 241.55 | 241.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023266 | 0.023266 | 0.023266 | 0.0 | 0.01 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.081075 | 0.081075 | 0.081075 | 0.0 | 0.03 Other | | 0.01093 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151362.0 ave 151362 max 151362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151362 Ave neighs/atom = 75.681000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862993285158, Press = -1.41910939145228 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12897.633 -12897.633 -12968.014 -12968.014 272.38137 272.38137 29488.963 29488.963 -2538.8093 -2538.8093 41000 -12900.897 -12900.897 -12970.505 -12970.505 269.39027 269.39027 29528.046 29528.046 -5780.3645 -5780.3645 Loop time of 240.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.773 hours/ns, 4.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.27 | 240.27 | 240.27 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02316 | 0.02316 | 0.02316 | 0.0 | 0.01 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.081102 | 0.081102 | 0.081102 | 0.0 | 0.03 Other | | 0.01088 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151352.0 ave 151352 max 151352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151352 Ave neighs/atom = 75.676000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.849066700819, Press = -2.33941011023842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12900.897 -12900.897 -12970.505 -12970.505 269.39027 269.39027 29528.046 29528.046 -5780.3645 -5780.3645 42000 -12897.31 -12897.31 -12969.996 -12969.996 281.30126 281.30126 29498.676 29498.676 -3204.5305 -3204.5305 Loop time of 246.252 on 1 procs for 1000 steps with 2000 atoms Performance: 0.351 ns/day, 68.403 hours/ns, 4.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.14 | 246.14 | 246.14 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023228 | 0.023228 | 0.023228 | 0.0 | 0.01 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.081611 | 0.081611 | 0.081611 | 0.0 | 0.03 Other | | 0.01093 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151048.0 ave 151048 max 151048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151048 Ave neighs/atom = 75.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840422482694, Press = -1.0796892238046 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12897.31 -12897.31 -12969.996 -12969.996 281.30126 281.30126 29498.676 29498.676 -3204.5305 -3204.5305 43000 -12897.136 -12897.136 -12966.578 -12966.578 268.74493 268.74493 29475.647 29475.647 -1466.3124 -1466.3124 Loop time of 242.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.356 ns/day, 67.375 hours/ns, 4.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.43 | 242.43 | 242.43 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023325 | 0.023325 | 0.023325 | 0.0 | 0.01 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.080957 | 0.080957 | 0.080957 | 0.0 | 0.03 Other | | 0.01089 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151378.0 ave 151378 max 151378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151378 Ave neighs/atom = 75.689000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.837530232505, Press = -0.372902993933142 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12897.136 -12897.136 -12966.578 -12966.578 268.74493 268.74493 29475.647 29475.647 -1466.3124 -1466.3124 44000 -12895.3 -12895.3 -12966.042 -12966.042 273.78119 273.78119 29482.052 29482.052 -1640.7765 -1640.7765 Loop time of 240.572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.825 hours/ns, 4.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.46 | 240.46 | 240.46 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023097 | 0.023097 | 0.023097 | 0.0 | 0.01 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.080814 | 0.080814 | 0.080814 | 0.0 | 0.03 Other | | 0.01076 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151732.0 ave 151732 max 151732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151732 Ave neighs/atom = 75.866000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828738199286, Press = -0.481235631513908 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12895.3 -12895.3 -12966.042 -12966.042 273.78119 273.78119 29482.052 29482.052 -1640.7765 -1640.7765 45000 -12900.038 -12900.038 -12970.178 -12970.178 271.44949 271.44949 29477.107 29477.107 -2025.3335 -2025.3335 Loop time of 240.664 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.851 hours/ns, 4.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.55 | 240.55 | 240.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023145 | 0.023145 | 0.023145 | 0.0 | 0.01 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.08103 | 0.08103 | 0.08103 | 0.0 | 0.03 Other | | 0.01082 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151748.0 ave 151748 max 151748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151748 Ave neighs/atom = 75.874000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842037043253, Press = -0.666304480884192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12900.038 -12900.038 -12970.178 -12970.178 271.44949 271.44949 29477.107 29477.107 -2025.3335 -2025.3335 46000 -12898.4 -12898.4 -12968.655 -12968.655 271.89298 271.89298 29486.387 29486.387 -2463.3696 -2463.3696 Loop time of 242.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.356 ns/day, 67.441 hours/ns, 4.119 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.67 | 242.67 | 242.67 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023148 | 0.023148 | 0.023148 | 0.0 | 0.01 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.081412 | 0.081412 | 0.081412 | 0.0 | 0.03 Other | | 0.01089 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151608.0 ave 151608 max 151608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151608 Ave neighs/atom = 75.804000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.779429019154, Press = -0.36626099384972 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12898.4 -12898.4 -12968.655 -12968.655 271.89298 271.89298 29486.387 29486.387 -2463.3696 -2463.3696 47000 -12899.53 -12899.53 -12968.01 -12968.01 265.0255 265.0255 29506.003 29506.003 -3762.6745 -3762.6745 Loop time of 242.316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.310 hours/ns, 4.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.2 | 242.2 | 242.2 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023191 | 0.023191 | 0.023191 | 0.0 | 0.01 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.081065 | 0.081065 | 0.081065 | 0.0 | 0.03 Other | | 0.01075 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151588.0 ave 151588 max 151588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151588 Ave neighs/atom = 75.794000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.764469604639, Press = 0.164769000534561 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12899.53 -12899.53 -12968.01 -12968.01 265.0255 265.0255 29506.003 29506.003 -3762.6745 -3762.6745 48000 -12896.344 -12896.344 -12966.279 -12966.279 270.65456 270.65456 29483.43 29483.43 -1993.4527 -1993.4527 Loop time of 241.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.358 ns/day, 67.087 hours/ns, 4.141 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.4 | 241.4 | 241.4 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023237 | 0.023237 | 0.023237 | 0.0 | 0.01 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.080887 | 0.080887 | 0.080887 | 0.0 | 0.03 Other | | 0.01077 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151382.0 ave 151382 max 151382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151382 Ave neighs/atom = 75.691000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723897824815, Press = 0.120134228626024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12896.344 -12896.344 -12966.279 -12966.279 270.65456 270.65456 29483.43 29483.43 -1993.4527 -1993.4527 49000 -12900.523 -12900.523 -12968.322 -12968.322 262.38777 262.38777 29468.719 29468.719 -1181.3445 -1181.3445 Loop time of 229.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.626 hours/ns, 4.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.94 | 228.94 | 228.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02267 | 0.02267 | 0.02267 | 0.0 | 0.01 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.07905 | 0.07905 | 0.07905 | 0.0 | 0.03 Other | | 0.01044 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151660.0 ave 151660 max 151660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151660 Ave neighs/atom = 75.830000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.731189701139, Press = 0.683975680963061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12900.523 -12900.523 -12968.322 -12968.322 262.38777 262.38777 29468.719 29468.719 -1181.3445 -1181.3445 50000 -12897.652 -12897.652 -12968.462 -12968.462 274.04119 274.04119 29473.78 29473.78 -1336.3442 -1336.3442 Loop time of 228.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.377 hours/ns, 4.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.05 | 228.05 | 228.05 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 0.01 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.079107 | 0.079107 | 0.079107 | 0.0 | 0.03 Other | | 0.01053 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151764.0 ave 151764 max 151764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151764 Ave neighs/atom = 75.882000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.70868388009, Press = 0.808737882793648 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12897.652 -12897.652 -12968.462 -12968.462 274.04119 274.04119 29473.78 29473.78 -1336.3442 -1336.3442 51000 -12900.165 -12900.165 -12969.602 -12969.602 268.72721 268.72721 29471.56 29471.56 -1630.0956 -1630.0956 Loop time of 229.424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.729 hours/ns, 4.359 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.31 | 229.31 | 229.31 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022677 | 0.022677 | 0.022677 | 0.0 | 0.01 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.079249 | 0.079249 | 0.079249 | 0.0 | 0.03 Other | | 0.01053 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151824.0 ave 151824 max 151824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151824 Ave neighs/atom = 75.912000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.700557107688, Press = 0.366799440090142 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12900.165 -12900.165 -12969.602 -12969.602 268.72721 268.72721 29471.56 29471.56 -1630.0956 -1630.0956 52000 -12893.358 -12893.358 -12965.592 -12965.592 279.55415 279.55415 29472.996 29472.996 -994.34917 -994.34917 Loop time of 226.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.382 ns/day, 62.818 hours/ns, 4.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.03 | 226.03 | 226.03 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022497 | 0.022497 | 0.022497 | 0.0 | 0.01 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.079018 | 0.079018 | 0.079018 | 0.0 | 0.03 Other | | 0.01051 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151746.0 ave 151746 max 151746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151746 Ave neighs/atom = 75.873000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.741478929055, Press = 0.118389797592637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12893.358 -12893.358 -12965.592 -12965.592 279.55415 279.55415 29472.996 29472.996 -994.34917 -994.34917 53000 -12899.058 -12899.058 -12970.363 -12970.363 275.95705 275.95705 29458.608 29458.608 -678.10058 -678.10058 Loop time of 229.721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.811 hours/ns, 4.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.61 | 229.61 | 229.61 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02267 | 0.02267 | 0.02267 | 0.0 | 0.01 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.079242 | 0.079242 | 0.079242 | 0.0 | 0.03 Other | | 0.01057 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151756.0 ave 151756 max 151756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151756 Ave neighs/atom = 75.878000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.768962827565, Press = 0.0764626488955795 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12899.058 -12899.058 -12970.363 -12970.363 275.95705 275.95705 29458.608 29458.608 -678.10058 -678.10058 54000 -12901.503 -12901.503 -12969.951 -12969.951 264.90192 264.90192 29453.781 29453.781 -180.71001 -180.71001 Loop time of 231.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.294 hours/ns, 4.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.35 | 231.35 | 231.35 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022624 | 0.022624 | 0.022624 | 0.0 | 0.01 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.079537 | 0.079537 | 0.079537 | 0.0 | 0.03 Other | | 0.01059 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151762.0 ave 151762 max 151762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151762 Ave neighs/atom = 75.881000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.775841755165, Press = -0.311086449025157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12901.503 -12901.503 -12969.951 -12969.951 264.90192 264.90192 29453.781 29453.781 -180.71001 -180.71001 55000 -12897.036 -12897.036 -12967.04 -12967.04 270.92252 270.92252 29446.517 29446.517 731.1708 731.1708 Loop time of 233.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.860 hours/ns, 4.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.38 | 233.38 | 233.38 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022634 | 0.022634 | 0.022634 | 0.0 | 0.01 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.079998 | 0.079998 | 0.079998 | 0.0 | 0.03 Other | | 0.01067 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151808.0 ave 151808 max 151808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151808 Ave neighs/atom = 75.904000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.742344734719, Press = -0.271145109984817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12897.036 -12897.036 -12967.04 -12967.04 270.92252 270.92252 29446.517 29446.517 731.1708 731.1708 56000 -12901.427 -12901.427 -12969.181 -12969.181 262.21385 262.21385 29439.031 29439.031 861.62031 861.62031 Loop time of 230.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.033 hours/ns, 4.338 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.41 | 230.41 | 230.41 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022642 | 0.022642 | 0.022642 | 0.0 | 0.01 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.079253 | 0.079253 | 0.079253 | 0.0 | 0.03 Other | | 0.01047 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151962.0 ave 151962 max 151962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151962 Ave neighs/atom = 75.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.70740890728, Press = -0.306387962741988 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12901.427 -12901.427 -12969.181 -12969.181 262.21385 262.21385 29439.031 29439.031 861.62031 861.62031 57000 -12896.807 -12896.807 -12969.586 -12969.586 281.66355 281.66355 29443.606 29443.606 666.81861 666.81861 Loop time of 228.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.466 hours/ns, 4.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.36 | 228.36 | 228.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022724 | 0.022724 | 0.022724 | 0.0 | 0.01 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.079072 | 0.079072 | 0.079072 | 0.0 | 0.03 Other | | 0.01044 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151960.0 ave 151960 max 151960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151960 Ave neighs/atom = 75.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.694924313975, Press = -0.241117668990318 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12896.807 -12896.807 -12969.586 -12969.586 281.66355 281.66355 29443.606 29443.606 666.81861 666.81861 58000 -12895.233 -12895.233 -12969.086 -12969.086 285.82078 285.82078 29436.441 29436.441 1269.6366 1269.6366 Loop time of 229.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.773 hours/ns, 4.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.47 | 229.47 | 229.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.01 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.078911 | 0.078911 | 0.078911 | 0.0 | 0.03 Other | | 0.01049 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151824.0 ave 151824 max 151824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151824 Ave neighs/atom = 75.912000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.679852637562, Press = -0.214220096241154 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12895.233 -12895.233 -12969.086 -12969.086 285.82078 285.82078 29436.441 29436.441 1269.6366 1269.6366 59000 -12898.636 -12898.636 -12969.485 -12969.485 274.19349 274.19349 29411.713 29411.713 3065.1788 3065.1788 Loop time of 231.048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.180 hours/ns, 4.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.94 | 230.94 | 230.94 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.01 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.079433 | 0.079433 | 0.079433 | 0.0 | 0.03 Other | | 0.01057 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151882.0 ave 151882 max 151882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151882 Ave neighs/atom = 75.941000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.724240725621, Press = -0.327266967706583 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12898.636 -12898.636 -12969.485 -12969.485 274.19349 274.19349 29411.713 29411.713 3065.1788 3065.1788 60000 -12895.736 -12895.736 -12966.519 -12966.519 273.93988 273.93988 29416.078 29416.078 2972.9264 2972.9264 Loop time of 231.399 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.277 hours/ns, 4.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.29 | 231.29 | 231.29 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 0.01 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.079227 | 0.079227 | 0.079227 | 0.0 | 0.03 Other | | 0.01048 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152286.0 ave 152286 max 152286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152286 Ave neighs/atom = 76.143000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.754865126262, Press = -0.349098540071867 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12895.736 -12895.736 -12966.519 -12966.519 273.93988 273.93988 29416.078 29416.078 2972.9264 2972.9264 61000 -12899.593 -12899.593 -12969.579 -12969.579 270.85368 270.85368 29413.513 29413.513 2746.6454 2746.6454 Loop time of 231.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.257 hours/ns, 4.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.21 | 231.21 | 231.21 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 0.01 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.079539 | 0.079539 | 0.079539 | 0.0 | 0.03 Other | | 0.01054 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152356.0 ave 152356 max 152356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152356 Ave neighs/atom = 76.178000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.804540309668, Press = -0.176922601241273 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12899.593 -12899.593 -12969.579 -12969.579 270.85368 270.85368 29413.513 29413.513 2746.6454 2746.6454 62000 -12897.931 -12897.931 -12968.712 -12968.712 273.93186 273.93186 29444.397 29444.397 825.58481 825.58481 Loop time of 227.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.197 hours/ns, 4.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.4 | 227.4 | 227.4 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.01 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.078752 | 0.078752 | 0.078752 | 0.0 | 0.03 Other | | 0.01039 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152144.0 ave 152144 max 152144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152144 Ave neighs/atom = 76.072000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.810839881187, Press = -0.272642029850373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12897.931 -12897.931 -12968.712 -12968.712 273.93186 273.93186 29444.397 29444.397 825.58481 825.58481 63000 -12898.326 -12898.326 -12969.44 -12969.44 275.21659 275.21659 29439.395 29439.395 900.96708 900.96708 Loop time of 231.592 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.331 hours/ns, 4.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.48 | 231.48 | 231.48 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 0.01 Output | 2.13e-05 | 2.13e-05 | 2.13e-05 | 0.0 | 0.00 Modify | 0.079471 | 0.079471 | 0.079471 | 0.0 | 0.03 Other | | 0.01049 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151862.0 ave 151862 max 151862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151862 Ave neighs/atom = 75.931000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.764999788161, Press = -0.136563074054103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12898.326 -12898.326 -12969.44 -12969.44 275.21659 275.21659 29439.395 29439.395 900.96708 900.96708 64000 -12900.361 -12900.361 -12969.443 -12969.443 267.35476 267.35476 29452.923 29452.923 -1.8491617 -1.8491617 Loop time of 226.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 63.044 hours/ns, 4.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.85 | 226.85 | 226.85 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022597 | 0.022597 | 0.022597 | 0.0 | 0.01 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.078636 | 0.078636 | 0.078636 | 0.0 | 0.03 Other | | 0.01053 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151772.0 ave 151772 max 151772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151772 Ave neighs/atom = 75.886000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.757550917099, Press = -0.603202996101847 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12900.361 -12900.361 -12969.443 -12969.443 267.35476 267.35476 29452.923 29452.923 -1.8491617 -1.8491617 65000 -12893.225 -12893.225 -12965.981 -12965.981 281.57229 281.57229 29465.819 29465.819 -600.33646 -600.33646 Loop time of 229.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.716 hours/ns, 4.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.27 | 229.27 | 229.27 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022556 | 0.022556 | 0.022556 | 0.0 | 0.01 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.079218 | 0.079218 | 0.079218 | 0.0 | 0.03 Other | | 0.0105 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151706.0 ave 151706 max 151706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151706 Ave neighs/atom = 75.853000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.787695726243, Press = -1.00028203525543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12893.225 -12893.225 -12965.981 -12965.981 281.57229 281.57229 29465.819 29465.819 -600.33646 -600.33646 66000 -12898.532 -12898.532 -12968.871 -12968.871 272.21983 272.21983 29457.196 29457.196 -221.60208 -221.60208 Loop time of 232.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.484 hours/ns, 4.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.03 | 232.03 | 232.03 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 0.01 Output | 2.06e-05 | 2.06e-05 | 2.06e-05 | 0.0 | 0.00 Modify | 0.079697 | 0.079697 | 0.079697 | 0.0 | 0.03 Other | | 0.01051 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151802.0 ave 151802 max 151802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151802 Ave neighs/atom = 75.901000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.824570092067, Press = -1.19501875378809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12898.532 -12898.532 -12968.871 -12968.871 272.21983 272.21983 29457.196 29457.196 -221.60208 -221.60208 67000 -12896.969 -12896.969 -12968.702 -12968.702 277.61279 277.61279 29459.873 29459.873 -487.31327 -487.31327 Loop time of 232.221 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.506 hours/ns, 4.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.11 | 232.11 | 232.11 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.01 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.079308 | 0.079308 | 0.079308 | 0.0 | 0.03 Other | | 0.01049 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151766.0 ave 151766 max 151766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151766 Ave neighs/atom = 75.883000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.829637663882, Press = -1.22738798451069 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12896.969 -12896.969 -12968.702 -12968.702 277.61279 277.61279 29459.873 29459.873 -487.31327 -487.31327 68000 -12901.109 -12901.109 -12968.72 -12968.72 261.65893 261.65893 29455.561 29455.561 -127.95454 -127.95454 Loop time of 230.015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.893 hours/ns, 4.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.9 | 229.9 | 229.9 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.01 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.079233 | 0.079233 | 0.079233 | 0.0 | 0.03 Other | | 0.01061 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151818.0 ave 151818 max 151818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151818 Ave neighs/atom = 75.909000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.812251619435, Press = -0.838004773340466 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12901.109 -12901.109 -12968.72 -12968.72 261.65893 261.65893 29455.561 29455.561 -127.95454 -127.95454 69000 -12900.224 -12900.224 -12970.165 -12970.165 270.67538 270.67538 29446.034 29446.034 320.55184 320.55184 Loop time of 230.015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.893 hours/ns, 4.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.9 | 229.9 | 229.9 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022564 | 0.022564 | 0.022564 | 0.0 | 0.01 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.079193 | 0.079193 | 0.079193 | 0.0 | 0.03 Other | | 0.0106 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151968.0 ave 151968 max 151968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151968 Ave neighs/atom = 75.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.796151021457, Press = -0.679114141209344 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12900.224 -12900.224 -12970.165 -12970.165 270.67538 270.67538 29446.034 29446.034 320.55184 320.55184 70000 -12898.709 -12898.709 -12968.827 -12968.827 271.36499 271.36499 29453.179 29453.179 -46.686146 -46.686146 Loop time of 231.912 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.420 hours/ns, 4.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.8 | 231.8 | 231.8 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022912 | 0.022912 | 0.022912 | 0.0 | 0.01 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.079433 | 0.079433 | 0.079433 | 0.0 | 0.03 Other | | 0.01055 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151656.0 ave 151656 max 151656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151656 Ave neighs/atom = 75.828000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801076842322, Press = -0.33754710601691 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12898.709 -12898.709 -12968.827 -12968.827 271.36499 271.36499 29453.179 29453.179 -46.686146 -46.686146 71000 -12897.476 -12897.476 -12968.475 -12968.475 274.77656 274.77656 29450.892 29450.892 246.34896 246.34896 Loop time of 233.218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.783 hours/ns, 4.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.1 | 233.1 | 233.1 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022884 | 0.022884 | 0.022884 | 0.0 | 0.01 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.07995 | 0.07995 | 0.07995 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151750.0 ave 151750 max 151750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151750 Ave neighs/atom = 75.875000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786987444258, Press = -0.306205128208044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12897.476 -12897.476 -12968.475 -12968.475 274.77656 274.77656 29450.892 29450.892 246.34896 246.34896 72000 -12901.764 -12901.764 -12971.112 -12971.112 268.38238 268.38238 29444.85 29444.85 221.8802 221.8802 Loop time of 230.767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.102 hours/ns, 4.333 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.65 | 230.65 | 230.65 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022645 | 0.022645 | 0.022645 | 0.0 | 0.01 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.079386 | 0.079386 | 0.079386 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151674.0 ave 151674 max 151674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151674 Ave neighs/atom = 75.837000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.769388887426, Press = -0.328902455299537 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12901.764 -12901.764 -12971.112 -12971.112 268.38238 268.38238 29444.85 29444.85 221.8802 221.8802 73000 -12898.144 -12898.144 -12969.126 -12969.126 274.70648 274.70648 29452.595 29452.595 63.739048 63.739048 Loop time of 230.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.129 hours/ns, 4.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.75 | 230.75 | 230.75 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022853 | 0.022853 | 0.022853 | 0.0 | 0.01 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.079378 | 0.079378 | 0.079378 | 0.0 | 0.03 Other | | 0.01059 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151812.0 ave 151812 max 151812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151812 Ave neighs/atom = 75.906000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.748086430688, Press = -0.222365131363339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12898.144 -12898.144 -12969.126 -12969.126 274.70648 274.70648 29452.595 29452.595 63.739048 63.739048 74000 -12895.59 -12895.59 -12967.883 -12967.883 279.77984 279.77984 29457.63 29457.63 -292.34635 -292.34635 Loop time of 230.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.975 hours/ns, 4.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.2 | 230.2 | 230.2 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022757 | 0.022757 | 0.022757 | 0.0 | 0.01 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.079576 | 0.079576 | 0.079576 | 0.0 | 0.03 Other | | 0.01051 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151784.0 ave 151784 max 151784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151784 Ave neighs/atom = 75.892000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.785900416808, Press = -0.411609199549931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12895.59 -12895.59 -12967.883 -12967.883 279.77984 279.77984 29457.63 29457.63 -292.34635 -292.34635 75000 -12896.627 -12896.627 -12967.921 -12967.921 275.91849 275.91849 29457.996 29457.996 -115.17403 -115.17403 Loop time of 229.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.857 hours/ns, 4.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.77 | 229.77 | 229.77 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022563 | 0.022563 | 0.022563 | 0.0 | 0.01 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.079565 | 0.079565 | 0.079565 | 0.0 | 0.03 Other | | 0.01045 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151818.0 ave 151818 max 151818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151818 Ave neighs/atom = 75.909000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.804453523932, Press = -0.436916659573996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12896.627 -12896.627 -12967.921 -12967.921 275.91849 275.91849 29457.996 29457.996 -115.17403 -115.17403 76000 -12899.68 -12899.68 -12966.98 -12966.98 260.45789 260.45789 29460.522 29460.522 -368.60698 -368.60698 Loop time of 230.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.008 hours/ns, 4.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.32 | 230.32 | 230.32 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 0.01 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.079017 | 0.079017 | 0.079017 | 0.0 | 0.03 Other | | 0.01044 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151798.0 ave 151798 max 151798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151798 Ave neighs/atom = 75.899000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821623683273, Press = -0.532078034775334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12899.68 -12899.68 -12966.98 -12966.98 260.45789 260.45789 29460.522 29460.522 -368.60698 -368.60698 77000 -12894.861 -12894.861 -12968.568 -12968.568 285.25563 285.25563 29472.503 29472.503 -1229.86 -1229.86 Loop time of 227.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.273 hours/ns, 4.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.67 | 227.67 | 227.67 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022654 | 0.022654 | 0.022654 | 0.0 | 0.01 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.079011 | 0.079011 | 0.079011 | 0.0 | 0.03 Other | | 0.01049 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151902.0 ave 151902 max 151902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151902 Ave neighs/atom = 75.951000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.836140593497, Press = -0.569691578824935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12894.861 -12894.861 -12968.568 -12968.568 285.25563 285.25563 29472.503 29472.503 -1229.86 -1229.86 78000 -12898.226 -12898.226 -12969.469 -12969.469 275.71727 275.71727 29481.486 29481.486 -1982.9447 -1982.9447 Loop time of 232.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.536 hours/ns, 4.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.22 | 232.22 | 232.22 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 0.01 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.079551 | 0.079551 | 0.079551 | 0.0 | 0.03 Other | | 0.01049 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151578.0 ave 151578 max 151578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151578 Ave neighs/atom = 75.789000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86458233192, Press = -0.689449903171137 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12898.226 -12898.226 -12969.469 -12969.469 275.71727 275.71727 29481.486 29481.486 -1982.9447 -1982.9447 79000 -12895.473 -12895.473 -12965.613 -12965.613 271.4489 271.4489 29478.891 29478.891 -1668.466 -1668.466 Loop time of 231.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.310 hours/ns, 4.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.4 | 231.4 | 231.4 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022678 | 0.022678 | 0.022678 | 0.0 | 0.01 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.079731 | 0.079731 | 0.079731 | 0.0 | 0.03 Other | | 0.01058 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151524.0 ave 151524 max 151524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151524 Ave neighs/atom = 75.762000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878153666087, Press = -0.600776633873222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12895.473 -12895.473 -12965.613 -12965.613 271.4489 271.4489 29478.891 29478.891 -1668.466 -1668.466 80000 -12898.726 -12898.726 -12967.995 -12967.995 268.07864 268.07864 29490.106 29490.106 -2580.8759 -2580.8759 Loop time of 228.898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.583 hours/ns, 4.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.79 | 228.79 | 228.79 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022458 | 0.022458 | 0.022458 | 0.0 | 0.01 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.078809 | 0.078809 | 0.078809 | 0.0 | 0.03 Other | | 0.01041 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151560.0 ave 151560 max 151560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151560 Ave neighs/atom = 75.780000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86338284836, Press = -0.529933373835331 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12898.726 -12898.726 -12967.995 -12967.995 268.07864 268.07864 29490.106 29490.106 -2580.8759 -2580.8759 81000 -12899.45 -12899.45 -12970.128 -12970.128 273.53266 273.53266 29489.979 29489.979 -2785.0271 -2785.0271 Loop time of 227.399 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.167 hours/ns, 4.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.29 | 227.29 | 227.29 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022469 | 0.022469 | 0.022469 | 0.0 | 0.01 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.078667 | 0.078667 | 0.078667 | 0.0 | 0.03 Other | | 0.01035 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151290.0 ave 151290 max 151290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151290 Ave neighs/atom = 75.645000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86758872826, Press = -0.339489814247711 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12899.45 -12899.45 -12970.128 -12970.128 273.53266 273.53266 29489.979 29489.979 -2785.0271 -2785.0271 82000 -12895.747 -12895.747 -12967.812 -12967.812 278.89594 278.89594 29474.99 29474.99 -1560.2851 -1560.2851 Loop time of 231.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.289 hours/ns, 4.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.33 | 231.33 | 231.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02268 | 0.02268 | 0.02268 | 0.0 | 0.01 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.079325 | 0.079325 | 0.079325 | 0.0 | 0.03 Other | | 0.01056 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151322.0 ave 151322 max 151322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151322 Ave neighs/atom = 75.661000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846574446181, Press = -0.310785750313159 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12895.747 -12895.747 -12967.812 -12967.812 278.89594 278.89594 29474.99 29474.99 -1560.2851 -1560.2851 83000 -12898.526 -12898.526 -12970.202 -12970.202 277.39531 277.39531 29458.962 29458.962 -490.65528 -490.65528 Loop time of 230.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.072 hours/ns, 4.335 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.55 | 230.55 | 230.55 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022722 | 0.022722 | 0.022722 | 0.0 | 0.01 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.079376 | 0.079376 | 0.079376 | 0.0 | 0.03 Other | | 0.01055 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151622.0 ave 151622 max 151622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151622 Ave neighs/atom = 75.811000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853907937808, Press = -0.262784354511208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12898.526 -12898.526 -12970.202 -12970.202 277.39531 277.39531 29458.962 29458.962 -490.65528 -490.65528 84000 -12895.941 -12895.941 -12965.838 -12965.838 270.50834 270.50834 29446.912 29446.912 762.52863 762.52863 Loop time of 227.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.298 hours/ns, 4.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.76 | 227.76 | 227.76 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022454 | 0.022454 | 0.022454 | 0.0 | 0.01 Output | 2.09e-05 | 2.09e-05 | 2.09e-05 | 0.0 | 0.00 Modify | 0.078946 | 0.078946 | 0.078946 | 0.0 | 0.03 Other | | 0.01048 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151734.0 ave 151734 max 151734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151734 Ave neighs/atom = 75.867000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858476738045, Press = -0.194131893013562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12895.941 -12895.941 -12965.838 -12965.838 270.50834 270.50834 29446.912 29446.912 762.52863 762.52863 85000 -12899.592 -12899.592 -12968.582 -12968.582 266.99628 266.99628 29441.506 29441.506 816.8735 816.8735 Loop time of 220.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.392 ns/day, 61.217 hours/ns, 4.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.27 | 220.27 | 220.27 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022103 | 0.022103 | 0.022103 | 0.0 | 0.01 Output | 5.69e-05 | 5.69e-05 | 5.69e-05 | 0.0 | 0.00 Modify | 0.077105 | 0.077105 | 0.077105 | 0.0 | 0.03 Other | | 0.01024 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151788.0 ave 151788 max 151788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151788 Ave neighs/atom = 75.894000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89160127914, Press = -0.481833181544446 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12899.592 -12899.592 -12968.582 -12968.582 266.99628 266.99628 29441.506 29441.506 816.8735 816.8735 86000 -12894.797 -12894.797 -12966.154 -12966.154 276.16009 276.16009 29426.72 29426.72 2348.3763 2348.3763 Loop time of 220.414 on 1 procs for 1000 steps with 2000 atoms Performance: 0.392 ns/day, 61.226 hours/ns, 4.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.31 | 220.31 | 220.31 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022074 | 0.022074 | 0.022074 | 0.0 | 0.01 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.077032 | 0.077032 | 0.077032 | 0.0 | 0.03 Other | | 0.01022 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151918.0 ave 151918 max 151918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151918 Ave neighs/atom = 75.959000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910103133342, Press = -0.847684862187623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12894.797 -12894.797 -12966.154 -12966.154 276.16009 276.16009 29426.72 29426.72 2348.3763 2348.3763 87000 -12898.756 -12898.756 -12968.86 -12968.86 271.30871 271.30871 29414.379 29414.379 2797.6394 2797.6394 Loop time of 220.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.392 ns/day, 61.186 hours/ns, 4.540 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.16 | 220.16 | 220.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022086 | 0.022086 | 0.022086 | 0.0 | 0.01 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.07736 | 0.07736 | 0.07736 | 0.0 | 0.04 Other | | 0.01022 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152322.0 ave 152322 max 152322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152322 Ave neighs/atom = 76.161000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.93864351967, Press = -0.758209891643481 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12898.756 -12898.756 -12968.86 -12968.86 271.30871 271.30871 29414.379 29414.379 2797.6394 2797.6394 88000 -12895.585 -12895.585 -12967.041 -12967.041 276.54154 276.54154 29437.417 29437.417 1571.2072 1571.2072 Loop time of 221.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.391 ns/day, 61.430 hours/ns, 4.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.04 | 221.04 | 221.04 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022079 | 0.022079 | 0.022079 | 0.0 | 0.01 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.077335 | 0.077335 | 0.077335 | 0.0 | 0.03 Other | | 0.01017 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152110.0 ave 152110 max 152110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152110 Ave neighs/atom = 76.055000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.960809713183, Press = -0.808069724289382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12895.585 -12895.585 -12967.041 -12967.041 276.54154 276.54154 29437.417 29437.417 1571.2072 1571.2072 89000 -12896.757 -12896.757 -12968.214 -12968.214 276.54339 276.54339 29433.517 29433.517 1405.6968 1405.6968 Loop time of 221.602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.390 ns/day, 61.556 hours/ns, 4.513 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.49 | 221.49 | 221.49 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 0.01 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.077371 | 0.077371 | 0.077371 | 0.0 | 0.03 Other | | 0.0102 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152184.0 ave 152184 max 152184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152184 Ave neighs/atom = 76.092000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.963678889803, Press = -0.523411332074859 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12896.757 -12896.757 -12968.214 -12968.214 276.54339 276.54339 29433.517 29433.517 1405.6968 1405.6968 90000 -12899.112 -12899.112 -12968.867 -12968.867 269.95736 269.95736 29435.775 29435.775 1420.9331 1420.9331 Loop time of 221.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.390 ns/day, 61.591 hours/ns, 4.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.62 | 221.62 | 221.62 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.01 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.077461 | 0.077461 | 0.077461 | 0.0 | 0.03 Other | | 0.01024 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152038.0 ave 152038 max 152038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152038 Ave neighs/atom = 76.019000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973979370725, Press = -0.456886609243503 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12899.112 -12899.112 -12968.867 -12968.867 269.95736 269.95736 29435.775 29435.775 1420.9331 1420.9331 91000 -12896.366 -12896.366 -12966.008 -12966.008 269.52177 269.52177 29456.672 29456.672 5.0691114 5.0691114 Loop time of 220.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.391 ns/day, 61.342 hours/ns, 4.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.72 | 220.72 | 220.72 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.01 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.077283 | 0.077283 | 0.077283 | 0.0 | 0.03 Other | | 0.01015 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152102.0 ave 152102 max 152102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152102 Ave neighs/atom = 76.051000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976071633313, Press = -0.389124646317536 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12896.366 -12896.366 -12966.008 -12966.008 269.52177 269.52177 29456.672 29456.672 5.0691114 5.0691114 92000 -12898.557 -12898.557 -12970.015 -12970.015 276.5508 276.5508 29460.26 29460.26 -551.29001 -551.29001 Loop time of 221.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.390 ns/day, 61.547 hours/ns, 4.513 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.46 | 221.46 | 221.46 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022199 | 0.022199 | 0.022199 | 0.0 | 0.01 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.07719 | 0.07719 | 0.07719 | 0.0 | 0.03 Other | | 0.01015 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 152002.0 ave 152002 max 152002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152002 Ave neighs/atom = 76.001000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.01419180973, Press = -0.279608762368492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -12898.557 -12898.557 -12970.015 -12970.015 276.5508 276.5508 29460.26 29460.26 -551.29001 -551.29001 93000 -12896.655 -12896.655 -12968.465 -12968.465 277.91027 277.91027 29470.912 29470.912 -1158.6098 -1158.6098 Loop time of 221.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.390 ns/day, 61.519 hours/ns, 4.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.36 | 221.36 | 221.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022159 | 0.022159 | 0.022159 | 0.0 | 0.01 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.07747 | 0.07747 | 0.07747 | 0.0 | 0.03 Other | | 0.01026 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151858.0 ave 151858 max 151858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151858 Ave neighs/atom = 75.929000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.010950590463, Press = -0.471574572140759 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -12896.655 -12896.655 -12968.465 -12968.465 277.91027 277.91027 29470.912 29470.912 -1158.6098 -1158.6098 94000 -12899.923 -12899.923 -12969.358 -12969.358 268.72035 268.72035 29487.903 29487.903 -2642.6494 -2642.6494 Loop time of 225.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.384 ns/day, 62.553 hours/ns, 4.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.08 | 225.08 | 225.08 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022484 | 0.022484 | 0.022484 | 0.0 | 0.01 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.078424 | 0.078424 | 0.078424 | 0.0 | 0.03 Other | | 0.01039 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151772.0 ave 151772 max 151772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151772 Ave neighs/atom = 75.886000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.985933371168, Press = -0.590579400513042 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -12899.923 -12899.923 -12969.358 -12969.358 268.72035 268.72035 29487.903 29487.903 -2642.6494 -2642.6494 95000 -12898.309 -12898.309 -12967.357 -12967.357 267.22155 267.22155 29504.705 29504.705 -3581.9057 -3581.9057 Loop time of 220.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.392 ns/day, 61.263 hours/ns, 4.534 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.44 | 220.44 | 220.44 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.01 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.077433 | 0.077433 | 0.077433 | 0.0 | 0.04 Other | | 0.01029 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151494.0 ave 151494 max 151494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151494 Ave neighs/atom = 75.747000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.969326033705, Press = -0.596175151469767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -12898.309 -12898.309 -12967.357 -12967.357 267.22155 267.22155 29504.705 29504.705 -3581.9057 -3581.9057 96000 -12897.278 -12897.278 -12969.207 -12969.207 278.37106 278.37106 29492.573 29492.573 -2919.6877 -2919.6877 Loop time of 221.673 on 1 procs for 1000 steps with 2000 atoms Performance: 0.390 ns/day, 61.576 hours/ns, 4.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.56 | 221.56 | 221.56 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022135 | 0.022135 | 0.022135 | 0.0 | 0.01 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.077534 | 0.077534 | 0.077534 | 0.0 | 0.03 Other | | 0.01025 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151496.0 ave 151496 max 151496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151496 Ave neighs/atom = 75.748000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968245541976, Press = -0.527992331285721 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -12897.278 -12897.278 -12969.207 -12969.207 278.37106 278.37106 29492.573 29492.573 -2919.6877 -2919.6877 97000 -12896.688 -12896.688 -12967.745 -12967.745 275.00063 275.00063 29485.114 29485.114 -1932.5166 -1932.5166 Loop time of 219.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.394 ns/day, 60.947 hours/ns, 4.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.3 | 219.3 | 219.3 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.01 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.077306 | 0.077306 | 0.077306 | 0.0 | 0.04 Other | | 0.01029 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151404.0 ave 151404 max 151404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151404 Ave neighs/atom = 75.702000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.005702948347, Press = -0.562454410172841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -12896.688 -12896.688 -12967.745 -12967.745 275.00063 275.00063 29485.114 29485.114 -1932.5166 -1932.5166 98000 -12896.401 -12896.401 -12968.305 -12968.305 278.27599 278.27599 29481.446 29481.446 -2192.8791 -2192.8791 Loop time of 219.483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.394 ns/day, 60.968 hours/ns, 4.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.37 | 219.37 | 219.37 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 0.01 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.077289 | 0.077289 | 0.077289 | 0.0 | 0.04 Other | | 0.01025 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151424.0 ave 151424 max 151424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151424 Ave neighs/atom = 75.712000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.006695688958, Press = -0.460504535260336 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -12896.401 -12896.401 -12968.305 -12968.305 278.27599 278.27599 29481.446 29481.446 -2192.8791 -2192.8791 99000 -12902.357 -12902.357 -12971.359 -12971.359 267.04367 267.04367 29473.236 29473.236 -1617.4551 -1617.4551 Loop time of 219.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.393 ns/day, 61.099 hours/ns, 4.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.84 | 219.84 | 219.84 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022073 | 0.022073 | 0.022073 | 0.0 | 0.01 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.07753 | 0.07753 | 0.07753 | 0.0 | 0.04 Other | | 0.01026 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151328.0 ave 151328 max 151328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151328 Ave neighs/atom = 75.664000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.993045651451, Press = -0.546470123410688 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -12902.357 -12902.357 -12971.359 -12971.359 267.04367 267.04367 29473.236 29473.236 -1617.4551 -1617.4551 100000 -12897.597 -12897.597 -12968.263 -12968.263 273.48489 273.48489 29499.722 29499.722 -3502.9708 -3502.9708 Loop time of 220.424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.392 ns/day, 61.229 hours/ns, 4.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.31 | 220.31 | 220.31 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 0.01 Output | 2.11e-05 | 2.11e-05 | 2.11e-05 | 0.0 | 0.00 Modify | 0.077128 | 0.077128 | 0.077128 | 0.0 | 0.03 Other | | 0.0103 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151426.0 ave 151426 max 151426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151426 Ave neighs/atom = 75.713000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976345508418, Press = -0.558838970983395 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -12897.597 -12897.597 -12968.263 -12968.263 273.48489 273.48489 29499.722 29499.722 -3502.9708 -3502.9708 101000 -12894.422 -12894.422 -12965.359 -12965.359 274.53145 274.53145 29517.244 29517.244 -4253.8998 -4253.8998 Loop time of 219.94 on 1 procs for 1000 steps with 2000 atoms Performance: 0.393 ns/day, 61.094 hours/ns, 4.547 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.83 | 219.83 | 219.83 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022047 | 0.022047 | 0.022047 | 0.0 | 0.01 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.077167 | 0.077167 | 0.077167 | 0.0 | 0.04 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151254.0 ave 151254 max 151254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151254 Ave neighs/atom = 75.627000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.970349058271, Press = -0.646181126719393 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -12894.422 -12894.422 -12965.359 -12965.359 274.53145 274.53145 29517.244 29517.244 -4253.8998 -4253.8998 102000 -12898.29 -12898.29 -12968.101 -12968.101 270.17484 270.17484 29483.265 29483.265 -1952.501 -1952.501 Loop time of 220.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.392 ns/day, 61.214 hours/ns, 4.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.26 | 220.26 | 220.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.01 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.077146 | 0.077146 | 0.077146 | 0.0 | 0.04 Other | | 0.01012 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151294.0 ave 151294 max 151294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151294 Ave neighs/atom = 75.647000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.997767599338, Press = -0.382009708070809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -12898.29 -12898.29 -12968.101 -12968.101 270.17484 270.17484 29483.265 29483.265 -1952.501 -1952.501 103000 -12898.086 -12898.086 -12970.02 -12970.02 278.39126 278.39126 29472.587 29472.587 -1702.5522 -1702.5522 Loop time of 217.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.398 ns/day, 60.349 hours/ns, 4.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.15 | 217.15 | 217.15 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.01 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.076488 | 0.076488 | 0.076488 | 0.0 | 0.04 Other | | 0.01006 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151598.0 ave 151598 max 151598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151598 Ave neighs/atom = 75.799000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.991131227885, Press = -0.240016516086526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -12898.086 -12898.086 -12970.02 -12970.02 278.39126 278.39126 29472.587 29472.587 -1702.5522 -1702.5522 104000 -12897.232 -12897.232 -12965.152 -12965.152 262.85537 262.85537 29477.428 29477.428 -1114.818 -1114.818 Loop time of 220.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.391 ns/day, 61.307 hours/ns, 4.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.6 | 220.6 | 220.6 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022163 | 0.022163 | 0.022163 | 0.0 | 0.01 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.078534 | 0.078534 | 0.078534 | 0.0 | 0.04 Other | | 0.01025 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 151376.0 ave 151376 max 151376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151376 Ave neighs/atom = 75.688000 Neighbor list builds = 0 Dangerous builds = 0 29453.434350825 LAMMPS calculation completed