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 = 3.5657198 3.5657198 3.5657198 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657198 35.657198 35.657198) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657198 35.657198 35.657198) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45335.8374670428 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_736419017411_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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58703.099 -58703.099 -58985.523 -58985.523 273.15 273.15 45335.837 45335.837 6654.0788 6654.0788 1000 -58394.489 -58394.489 -58687.813 -58687.813 283.69228 283.69228 45521.66 45521.66 2781.7767 2781.7767 Loop time of 410.878 on 1 procs for 1000 steps with 8000 atoms Performance: 0.210 ns/day, 114.133 hours/ns, 2.434 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.98 | 408.98 | 408.98 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30548 | 0.30548 | 0.30548 | 0.0 | 0.07 Output | 0.00041017 | 0.00041017 | 0.00041017 | 0.0 | 0.00 Modify | 1.4198 | 1.4198 | 1.4198 | 0.0 | 0.35 Other | | 0.1768 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58394.489 -58394.489 -58687.813 -58687.813 283.69228 283.69228 45521.66 45521.66 2781.7767 2781.7767 2000 -58423.305 -58423.305 -58692.116 -58692.116 259.98401 259.98401 45534.823 45534.823 641.19916 641.19916 Loop time of 412.542 on 1 procs for 1000 steps with 8000 atoms Performance: 0.209 ns/day, 114.595 hours/ns, 2.424 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.63 | 410.63 | 410.63 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29972 | 0.29972 | 0.29972 | 0.0 | 0.07 Output | 0.00025694 | 0.00025694 | 0.00025694 | 0.0 | 0.00 Modify | 1.4308 | 1.4308 | 1.4308 | 0.0 | 0.35 Other | | 0.1759 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58423.305 -58423.305 -58692.116 -58692.116 259.98401 259.98401 45534.823 45534.823 641.19916 641.19916 3000 -58411.52 -58411.52 -58695.088 -58695.088 274.2564 274.2564 45552.081 45552.081 -758.26069 -758.26069 Loop time of 411.781 on 1 procs for 1000 steps with 8000 atoms Performance: 0.210 ns/day, 114.384 hours/ns, 2.428 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 | 409.88 | 409.88 | 409.88 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29742 | 0.29742 | 0.29742 | 0.0 | 0.07 Output | 0.00038286 | 0.00038286 | 0.00038286 | 0.0 | 0.00 Modify | 1.4236 | 1.4236 | 1.4236 | 0.0 | 0.35 Other | | 0.1751 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58411.52 -58411.52 -58695.088 -58695.088 274.2564 274.2564 45552.081 45552.081 -758.26069 -758.26069 4000 -58413.855 -58413.855 -58701.63 -58701.63 278.32551 278.32551 45558.192 45558.192 -1782.5871 -1782.5871 Loop time of 410.547 on 1 procs for 1000 steps with 8000 atoms Performance: 0.210 ns/day, 114.041 hours/ns, 2.436 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 | 408.66 | 408.66 | 408.66 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29415 | 0.29415 | 0.29415 | 0.0 | 0.07 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 1.4179 | 1.4179 | 1.4179 | 0.0 | 0.35 Other | | 0.1771 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58413.855 -58413.855 -58701.63 -58701.63 278.32551 278.32551 45558.192 45558.192 -1782.5871 -1782.5871 5000 -58418.502 -58418.502 -58695.077 -58695.077 267.49372 267.49372 45563.436 45563.436 -2001.2892 -2001.2892 Loop time of 411.204 on 1 procs for 1000 steps with 8000 atoms Performance: 0.210 ns/day, 114.223 hours/ns, 2.432 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 | 409.28 | 409.28 | 409.28 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29655 | 0.29655 | 0.29655 | 0.0 | 0.07 Output | 0.00022339 | 0.00022339 | 0.00022339 | 0.0 | 0.00 Modify | 1.4479 | 1.4479 | 1.4479 | 0.0 | 0.35 Other | | 0.178 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.214665691907, Press = 121.840201029227 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58418.502 -58418.502 -58695.077 -58695.077 267.49372 267.49372 45563.436 45563.436 -2001.2892 -2001.2892 6000 -58409.48 -58409.48 -58693.088 -58693.088 274.29561 274.29561 45568.384 45568.384 -2288.2433 -2288.2433 Loop time of 408.862 on 1 procs for 1000 steps with 8000 atoms Performance: 0.211 ns/day, 113.573 hours/ns, 2.446 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 | 406.95 | 406.95 | 406.95 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29419 | 0.29419 | 0.29419 | 0.0 | 0.07 Output | 0.00022904 | 0.00022904 | 0.00022904 | 0.0 | 0.00 Modify | 1.4388 | 1.4388 | 1.4388 | 0.0 | 0.35 Other | | 0.1741 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.816319002215, Press = -44.3117970705917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58409.48 -58409.48 -58693.088 -58693.088 274.29561 274.29561 45568.384 45568.384 -2288.2433 -2288.2433 7000 -58419.745 -58419.745 -58700.865 -58700.865 271.88902 271.88902 45534.376 45534.376 598.70823 598.70823 Loop time of 413.402 on 1 procs for 1000 steps with 8000 atoms Performance: 0.209 ns/day, 114.834 hours/ns, 2.419 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 | 411.45 | 411.45 | 411.45 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29757 | 0.29757 | 0.29757 | 0.0 | 0.07 Output | 0.00034895 | 0.00034895 | 0.00034895 | 0.0 | 0.00 Modify | 1.477 | 1.477 | 1.477 | 0.0 | 0.36 Other | | 0.1777 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.983536569135, Press = -19.7239168697871 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58419.745 -58419.745 -58700.865 -58700.865 271.88902 271.88902 45534.376 45534.376 598.70823 598.70823 8000 -58411.138 -58411.138 -58704.77 -58704.77 283.99061 283.99061 45528.059 45528.059 1356.0255 1356.0255 Loop time of 410.274 on 1 procs for 1000 steps with 8000 atoms Performance: 0.211 ns/day, 113.965 hours/ns, 2.437 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 | 408.33 | 408.33 | 408.33 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29599 | 0.29599 | 0.29599 | 0.0 | 0.07 Output | 0.00027444 | 0.00027444 | 0.00027444 | 0.0 | 0.00 Modify | 1.4767 | 1.4767 | 1.4767 | 0.0 | 0.36 Other | | 0.1759 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.114996768754, Press = 3.70512375287354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58411.138 -58411.138 -58704.77 -58704.77 283.99061 283.99061 45528.059 45528.059 1356.0255 1356.0255 9000 -58415.951 -58415.951 -58692.725 -58692.725 267.6857 267.6857 45525.849 45525.849 1649.3666 1649.3666 Loop time of 420.338 on 1 procs for 1000 steps with 8000 atoms Performance: 0.206 ns/day, 116.760 hours/ns, 2.379 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.34 | 418.34 | 418.34 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29991 | 0.29991 | 0.29991 | 0.0 | 0.07 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 1.5147 | 1.5147 | 1.5147 | 0.0 | 0.36 Other | | 0.1788 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.02345591127, Press = 9.36832084950779 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58415.951 -58415.951 -58692.725 -58692.725 267.6857 267.6857 45525.849 45525.849 1649.3666 1649.3666 10000 -58417.683 -58417.683 -58705.798 -58705.798 278.65471 278.65471 45525.286 45525.286 1545.8776 1545.8776 Loop time of 420.061 on 1 procs for 1000 steps with 8000 atoms Performance: 0.206 ns/day, 116.684 hours/ns, 2.381 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 | 418.08 | 418.08 | 418.08 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29716 | 0.29716 | 0.29716 | 0.0 | 0.07 Output | 0.00026676 | 0.00026676 | 0.00026676 | 0.0 | 0.00 Modify | 1.5072 | 1.5072 | 1.5072 | 0.0 | 0.36 Other | | 0.1779 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.122505994381, Press = 11.8341972623501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58417.683 -58417.683 -58705.798 -58705.798 278.65471 278.65471 45525.286 45525.286 1545.8776 1545.8776 11000 -58410.951 -58410.951 -58696.307 -58696.307 275.9862 275.9862 45535.049 45535.049 949.44016 949.44016 Loop time of 414.287 on 1 procs for 1000 steps with 8000 atoms Performance: 0.209 ns/day, 115.080 hours/ns, 2.414 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 | 412.34 | 412.34 | 412.34 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2951 | 0.2951 | 0.2951 | 0.0 | 0.07 Output | 0.00022143 | 0.00022143 | 0.00022143 | 0.0 | 0.00 Modify | 1.4758 | 1.4758 | 1.4758 | 0.0 | 0.36 Other | | 0.1767 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.012084543245, Press = 16.4706444700482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58410.951 -58410.951 -58696.307 -58696.307 275.9862 275.9862 45535.049 45535.049 949.44016 949.44016 12000 -58419.18 -58419.18 -58697.228 -58697.228 268.91838 268.91838 45555.733 45555.733 -1495.8198 -1495.8198 Loop time of 420.818 on 1 procs for 1000 steps with 8000 atoms Performance: 0.205 ns/day, 116.894 hours/ns, 2.376 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.84 | 418.84 | 418.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3006 | 0.3006 | 0.3006 | 0.0 | 0.07 Output | 0.00021314 | 0.00021314 | 0.00021314 | 0.0 | 0.00 Modify | 1.4955 | 1.4955 | 1.4955 | 0.0 | 0.36 Other | | 0.1785 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.981719116143, Press = 17.2888989630335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58419.18 -58419.18 -58697.228 -58697.228 268.91838 268.91838 45555.733 45555.733 -1495.8198 -1495.8198 13000 -58412.667 -58412.667 -58689.505 -58689.505 267.74792 267.74792 45577.07 45577.07 -3295.7288 -3295.7288 Loop time of 426.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.203 ns/day, 118.503 hours/ns, 2.344 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 | 424.59 | 424.59 | 424.59 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30316 | 0.30316 | 0.30316 | 0.0 | 0.07 Output | 0.00034593 | 0.00034593 | 0.00034593 | 0.0 | 0.00 Modify | 1.5317 | 1.5317 | 1.5317 | 0.0 | 0.36 Other | | 0.1804 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880291502604, Press = 9.21108281832474 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58412.667 -58412.667 -58689.505 -58689.505 267.74792 267.74792 45577.07 45577.07 -3295.7288 -3295.7288 14000 -58422.903 -58422.903 -58699.896 -58699.896 267.89692 267.89692 45552.367 45552.367 -1249.2268 -1249.2268 Loop time of 426.731 on 1 procs for 1000 steps with 8000 atoms Performance: 0.202 ns/day, 118.536 hours/ns, 2.343 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 | 424.72 | 424.72 | 424.72 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30133 | 0.30133 | 0.30133 | 0.0 | 0.07 Output | 0.00022395 | 0.00022395 | 0.00022395 | 0.0 | 0.00 Modify | 1.5276 | 1.5276 | 1.5276 | 0.0 | 0.36 Other | | 0.1808 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854195531853, Press = 3.54757197956548 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58422.903 -58422.903 -58699.896 -58699.896 267.89692 267.89692 45552.367 45552.367 -1249.2268 -1249.2268 15000 -58413.817 -58413.817 -58696.876 -58696.876 273.76331 273.76331 45551.485 45551.485 -940.38257 -940.38257 Loop time of 424.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.203 ns/day, 117.992 hours/ns, 2.354 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 | 422.77 | 422.77 | 422.77 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30244 | 0.30244 | 0.30244 | 0.0 | 0.07 Output | 0.00021968 | 0.00021968 | 0.00021968 | 0.0 | 0.00 Modify | 1.5198 | 1.5198 | 1.5198 | 0.0 | 0.36 Other | | 0.1792 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.798426530718, Press = 1.78863122442973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58413.817 -58413.817 -58696.876 -58696.876 273.76331 273.76331 45551.485 45551.485 -940.38257 -940.38257 16000 -58415.191 -58415.191 -58695.177 -58695.177 270.79181 270.79181 45543.7 45543.7 -139.51645 -139.51645 Loop time of 423.732 on 1 procs for 1000 steps with 8000 atoms Performance: 0.204 ns/day, 117.703 hours/ns, 2.360 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 | 421.72 | 421.72 | 421.72 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30269 | 0.30269 | 0.30269 | 0.0 | 0.07 Output | 0.00022648 | 0.00022648 | 0.00022648 | 0.0 | 0.00 Modify | 1.5333 | 1.5333 | 1.5333 | 0.0 | 0.36 Other | | 0.1802 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.779761695205, Press = 0.290069552132714 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58415.191 -58415.191 -58695.177 -58695.177 270.79181 270.79181 45543.7 45543.7 -139.51645 -139.51645 17000 -58412.741 -58412.741 -58698.39 -58698.39 276.26933 276.26933 45523.805 45523.805 1865.9045 1865.9045 Loop time of 421.537 on 1 procs for 1000 steps with 8000 atoms Performance: 0.205 ns/day, 117.094 hours/ns, 2.372 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 | 419.52 | 419.52 | 419.52 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30325 | 0.30325 | 0.30325 | 0.0 | 0.07 Output | 0.00023464 | 0.00023464 | 0.00023464 | 0.0 | 0.00 Modify | 1.5364 | 1.5364 | 1.5364 | 0.0 | 0.36 Other | | 0.1812 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881284501864, Press = -1.76333472641371 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58412.741 -58412.741 -58698.39 -58698.39 276.26933 276.26933 45523.805 45523.805 1865.9045 1865.9045 18000 -58408.145 -58408.145 -58695.607 -58695.607 278.02343 278.02343 45503.84 45503.84 4125.1826 4125.1826 Loop time of 421.055 on 1 procs for 1000 steps with 8000 atoms Performance: 0.205 ns/day, 116.960 hours/ns, 2.375 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 | 419.04 | 419.04 | 419.04 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30242 | 0.30242 | 0.30242 | 0.0 | 0.07 Output | 0.00022513 | 0.00022513 | 0.00022513 | 0.0 | 0.00 Modify | 1.5338 | 1.5338 | 1.5338 | 0.0 | 0.36 Other | | 0.18 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939269127846, Press = 1.66891287893339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58408.145 -58408.145 -58695.607 -58695.607 278.02343 278.02343 45503.84 45503.84 4125.1826 4125.1826 19000 -58416.818 -58416.818 -58705.044 -58705.044 278.76202 278.76202 45510.675 45510.675 2983.5093 2983.5093 Loop time of 420.543 on 1 procs for 1000 steps with 8000 atoms Performance: 0.205 ns/day, 116.818 hours/ns, 2.378 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 | 418.56 | 418.56 | 418.56 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30004 | 0.30004 | 0.30004 | 0.0 | 0.07 Output | 0.00030424 | 0.00030424 | 0.00030424 | 0.0 | 0.00 Modify | 1.5062 | 1.5062 | 1.5062 | 0.0 | 0.36 Other | | 0.1784 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.026459969701, Press = 4.97011062255636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58416.818 -58416.818 -58705.044 -58705.044 278.76202 278.76202 45510.675 45510.675 2983.5093 2983.5093 20000 -58410.829 -58410.829 -58693.545 -58693.545 273.43286 273.43286 45530.613 45530.613 1335.4093 1335.4093 Loop time of 418.549 on 1 procs for 1000 steps with 8000 atoms Performance: 0.206 ns/day, 116.264 hours/ns, 2.389 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 | 416.59 | 416.59 | 416.59 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29957 | 0.29957 | 0.29957 | 0.0 | 0.07 Output | 0.0002233 | 0.0002233 | 0.0002233 | 0.0 | 0.00 Modify | 1.4825 | 1.4825 | 1.4825 | 0.0 | 0.35 Other | | 0.1771 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.037969850958, Press = 6.04850880868614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58410.829 -58410.829 -58693.545 -58693.545 273.43286 273.43286 45530.613 45530.613 1335.4093 1335.4093 21000 -58417.81 -58417.81 -58695.687 -58695.687 268.75267 268.75267 45545.049 45545.049 -296.07266 -296.07266 Loop time of 415.738 on 1 procs for 1000 steps with 8000 atoms Performance: 0.208 ns/day, 115.483 hours/ns, 2.405 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 | 413.78 | 413.78 | 413.78 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29751 | 0.29751 | 0.29751 | 0.0 | 0.07 Output | 0.00023229 | 0.00023229 | 0.00023229 | 0.0 | 0.00 Modify | 1.4813 | 1.4813 | 1.4813 | 0.0 | 0.36 Other | | 0.1761 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.096178238496, Press = 5.42877809600851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58417.81 -58417.81 -58695.687 -58695.687 268.75267 268.75267 45545.049 45545.049 -296.07266 -296.07266 22000 -58412.026 -58412.026 -58695.537 -58695.537 274.20186 274.20186 45556.175 45556.175 -1155.1386 -1155.1386 Loop time of 418.627 on 1 procs for 1000 steps with 8000 atoms Performance: 0.206 ns/day, 116.285 hours/ns, 2.389 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 | 416.63 | 416.63 | 416.63 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30167 | 0.30167 | 0.30167 | 0.0 | 0.07 Output | 0.00022462 | 0.00022462 | 0.00022462 | 0.0 | 0.00 Modify | 1.512 | 1.512 | 1.512 | 0.0 | 0.36 Other | | 0.1789 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.161515330064, Press = 3.52438805919934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58412.026 -58412.026 -58695.537 -58695.537 274.20186 274.20186 45556.175 45556.175 -1155.1386 -1155.1386 23000 -58415.94 -58415.94 -58694.365 -58694.365 269.28219 269.28219 45551.263 45551.263 -932.9443 -932.9443 Loop time of 422.607 on 1 procs for 1000 steps with 8000 atoms Performance: 0.204 ns/day, 117.391 hours/ns, 2.366 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 | 420.58 | 420.58 | 420.58 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30258 | 0.30258 | 0.30258 | 0.0 | 0.07 Output | 0.00030844 | 0.00030844 | 0.00030844 | 0.0 | 0.00 Modify | 1.5405 | 1.5405 | 1.5405 | 0.0 | 0.36 Other | | 0.1816 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.229047063518, Press = 1.99737476374848 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58415.94 -58415.94 -58694.365 -58694.365 269.28219 269.28219 45551.263 45551.263 -932.9443 -932.9443 24000 -58408.568 -58408.568 -58690.984 -58690.984 273.14242 273.14242 45549.219 45549.219 -403.56413 -403.56413 Loop time of 419.532 on 1 procs for 1000 steps with 8000 atoms Performance: 0.206 ns/day, 116.537 hours/ns, 2.384 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 | 417.57 | 417.57 | 417.57 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29915 | 0.29915 | 0.29915 | 0.0 | 0.07 Output | 0.00022008 | 0.00022008 | 0.00022008 | 0.0 | 0.00 Modify | 1.4889 | 1.4889 | 1.4889 | 0.0 | 0.35 Other | | 0.1787 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.267022262791, Press = 1.56805617461637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58408.568 -58408.568 -58690.984 -58690.984 273.14242 273.14242 45549.219 45549.219 -403.56413 -403.56413 25000 -58413.512 -58413.512 -58695.74 -58695.74 272.96033 272.96033 45540.914 45540.914 245.35714 245.35714 Loop time of 417.175 on 1 procs for 1000 steps with 8000 atoms Performance: 0.207 ns/day, 115.882 hours/ns, 2.397 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.18 | 415.18 | 415.18 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30281 | 0.30281 | 0.30281 | 0.0 | 0.07 Output | 0.00035134 | 0.00035134 | 0.00035134 | 0.0 | 0.00 Modify | 1.5146 | 1.5146 | 1.5146 | 0.0 | 0.36 Other | | 0.181 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265218421963, Press = 1.08258783974467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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 ax) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58377.871 -58377.871 -58679.803 -58679.803 292.01716 292.01716 45588.187 45588.187 -2982.3183 -2982.3183 26000 -58368.006 -58368.006 -58676.468 -58676.468 298.33307 298.33307 45573.391 45573.391 -1419.8785 -1419.8785 Loop time of 408.636 on 1 procs for 1000 steps with 8000 atoms Performance: 0.211 ns/day, 113.510 hours/ns, 2.447 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 | 406.63 | 406.63 | 406.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30479 | 0.30479 | 0.30479 | 0.0 | 0.07 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 1.523 | 1.523 | 1.523 | 0.0 | 0.37 Other | | 0.1814 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.815852631172, Press = 3.79268105325991 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58368.006 -58368.006 -58676.468 -58676.468 298.33307 298.33307 45573.391 45573.391 -1419.8785 -1419.8785 27000 -58370.267 -58370.267 -58677.568 -58677.568 297.21066 297.21066 45554.811 45554.811 304.45015 304.45015 Loop time of 407.834 on 1 procs for 1000 steps with 8000 atoms Performance: 0.212 ns/day, 113.287 hours/ns, 2.452 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 | 405.82 | 405.82 | 405.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30713 | 0.30713 | 0.30713 | 0.0 | 0.08 Output | 0.00027575 | 0.00027575 | 0.00027575 | 0.0 | 0.00 Modify | 1.5258 | 1.5258 | 1.5258 | 0.0 | 0.37 Other | | 0.182 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802097978392, Press = 4.07002651160523 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58370.267 -58370.267 -58677.568 -58677.568 297.21066 297.21066 45554.811 45554.811 304.45015 304.45015 28000 -58378.216 -58378.216 -58677.184 -58677.184 289.15083 289.15083 45536.269 45536.269 1851.5935 1851.5935 Loop time of 405.662 on 1 procs for 1000 steps with 8000 atoms Performance: 0.213 ns/day, 112.684 hours/ns, 2.465 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 | 403.64 | 403.64 | 403.64 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30681 | 0.30681 | 0.30681 | 0.0 | 0.08 Output | 0.00022907 | 0.00022907 | 0.00022907 | 0.0 | 0.00 Modify | 1.5302 | 1.5302 | 1.5302 | 0.0 | 0.38 Other | | 0.1822 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78099714699, Press = 3.58160251830913 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58378.216 -58378.216 -58677.184 -58677.184 289.15083 289.15083 45536.269 45536.269 1851.5935 1851.5935 29000 -58369.445 -58369.445 -58676.79 -58676.79 297.25286 297.25286 45511.051 45511.051 4415.1042 4415.1042 Loop time of 404.176 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 112.271 hours/ns, 2.474 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 | 402.19 | 402.19 | 402.19 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30424 | 0.30424 | 0.30424 | 0.0 | 0.08 Output | 0.00023272 | 0.00023272 | 0.00023272 | 0.0 | 0.00 Modify | 1.5036 | 1.5036 | 1.5036 | 0.0 | 0.37 Other | | 0.1792 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804744806843, Press = 1.13557588465011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58369.445 -58369.445 -58676.79 -58676.79 297.25286 297.25286 45511.051 45511.051 4415.1042 4415.1042 30000 -58367.495 -58367.495 -58675.717 -58675.717 298.10061 298.10061 45542.536 45542.536 1632.8487 1632.8487 Loop time of 408.381 on 1 procs for 1000 steps with 8000 atoms Performance: 0.212 ns/day, 113.439 hours/ns, 2.449 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 | 406.38 | 406.38 | 406.38 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30333 | 0.30333 | 0.30333 | 0.0 | 0.07 Output | 0.00022871 | 0.00022871 | 0.00022871 | 0.0 | 0.00 Modify | 1.5157 | 1.5157 | 1.5157 | 0.0 | 0.37 Other | | 0.1821 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82480170893, Press = -1.47449408600525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58367.495 -58367.495 -58675.717 -58675.717 298.10061 298.10061 45542.536 45542.536 1632.8487 1632.8487 31000 -58373.57 -58373.57 -58673.459 -58673.459 290.04167 290.04167 45569.205 45569.205 -1182.6743 -1182.6743 Loop time of 402.055 on 1 procs for 1000 steps with 8000 atoms Performance: 0.215 ns/day, 111.682 hours/ns, 2.487 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 400.07 | 400.07 | 400.07 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30492 | 0.30492 | 0.30492 | 0.0 | 0.08 Output | 0.00029092 | 0.00029092 | 0.00029092 | 0.0 | 0.00 Modify | 1.4973 | 1.4973 | 1.4973 | 0.0 | 0.37 Other | | 0.1791 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889600300999, Press = 0.112465161509911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58373.57 -58373.57 -58673.459 -58673.459 290.04167 290.04167 45569.205 45569.205 -1182.6743 -1182.6743 32000 -58363.769 -58363.769 -58669.887 -58669.887 296.06598 296.06598 45581.317 45581.317 -1898.0978 -1898.0978 Loop time of 404.617 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 112.394 hours/ns, 2.471 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.6 | 402.6 | 402.6 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30626 | 0.30626 | 0.30626 | 0.0 | 0.08 Output | 0.00028171 | 0.00028171 | 0.00028171 | 0.0 | 0.00 Modify | 1.5259 | 1.5259 | 1.5259 | 0.0 | 0.38 Other | | 0.1812 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92856420074, Press = 1.4491091773904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58363.769 -58363.769 -58669.887 -58669.887 296.06598 296.06598 45581.317 45581.317 -1898.0978 -1898.0978 33000 -58373.75 -58373.75 -58675.138 -58675.138 291.49078 291.49078 45573.055 45573.055 -1550.6053 -1550.6053 Loop time of 403.395 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 112.054 hours/ns, 2.479 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 | 401.41 | 401.41 | 401.41 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30297 | 0.30297 | 0.30297 | 0.0 | 0.08 Output | 0.00030829 | 0.00030829 | 0.00030829 | 0.0 | 0.00 Modify | 1.4988 | 1.4988 | 1.4988 | 0.0 | 0.37 Other | | 0.1793 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957020680285, Press = 2.79237778338439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58373.75 -58373.75 -58675.138 -58675.138 291.49078 291.49078 45573.055 45573.055 -1550.6053 -1550.6053 34000 -58373.6 -58373.6 -58676.366 -58676.366 292.82404 292.82404 45553.486 45553.486 521.74579 521.74579 Loop time of 402.379 on 1 procs for 1000 steps with 8000 atoms Performance: 0.215 ns/day, 111.772 hours/ns, 2.485 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 | 400.39 | 400.39 | 400.39 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30465 | 0.30465 | 0.30465 | 0.0 | 0.08 Output | 0.00028565 | 0.00028565 | 0.00028565 | 0.0 | 0.00 Modify | 1.5056 | 1.5056 | 1.5056 | 0.0 | 0.37 Other | | 0.1813 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.964254124003, Press = 4.88618121398036 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58373.6 -58373.6 -58676.366 -58676.366 292.82404 292.82404 45553.486 45553.486 521.74579 521.74579 35000 -58370.204 -58370.204 -58678.132 -58678.132 297.81662 297.81662 45499.225 45499.225 5514.7793 5514.7793 Loop time of 404.286 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 112.302 hours/ns, 2.473 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 | 402.27 | 402.27 | 402.27 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30595 | 0.30595 | 0.30595 | 0.0 | 0.08 Output | 0.00022949 | 0.00022949 | 0.00022949 | 0.0 | 0.00 Modify | 1.5242 | 1.5242 | 1.5242 | 0.0 | 0.38 Other | | 0.1809 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976637507577, Press = 4.81127905196151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58370.204 -58370.204 -58678.132 -58678.132 297.81662 297.81662 45499.225 45499.225 5514.7793 5514.7793 36000 -58375.416 -58375.416 -58681.703 -58681.703 296.22961 296.22961 45527.586 45527.586 2767.3484 2767.3484 Loop time of 403.492 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 112.081 hours/ns, 2.478 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.49 | 401.49 | 401.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30433 | 0.30433 | 0.30433 | 0.0 | 0.08 Output | 0.00022677 | 0.00022677 | 0.00022677 | 0.0 | 0.00 Modify | 1.5117 | 1.5117 | 1.5117 | 0.0 | 0.37 Other | | 0.1809 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976177540895, Press = 1.14256382194779 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 M.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58453.098 -58453.098 -58718.399 -58718.399 256.58909 256.58909 45516.33 45516.33 950.58406 950.58406 37000 -58460.136 -58460.136 -58722.996 -58722.996 254.22848 254.22848 45525.315 45525.315 -43.402475 -43.402475 Loop time of 403.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 112.194 hours/ns, 2.476 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 | 401.92 | 401.92 | 401.92 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30058 | 0.30058 | 0.30058 | 0.0 | 0.07 Output | 0.00023118 | 0.00023118 | 0.00023118 | 0.0 | 0.00 Modify | 1.4991 | 1.4991 | 1.4991 | 0.0 | 0.37 Other | | 0.1795 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924651701755, Press = -0.00537261370908889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58460.136 -58460.136 -58722.996 -58722.996 254.22848 254.22848 45525.315 45525.315 -43.402475 -43.402475 38000 -58453.857 -58453.857 -58715.336 -58715.336 252.89265 252.89265 45544.243 45544.243 -1473.4593 -1473.4593 Loop time of 397.097 on 1 procs for 1000 steps with 8000 atoms Performance: 0.218 ns/day, 110.305 hours/ns, 2.518 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 | 395.16 | 395.16 | 395.16 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29626 | 0.29626 | 0.29626 | 0.0 | 0.07 Output | 0.00031586 | 0.00031586 | 0.00031586 | 0.0 | 0.00 Modify | 1.4633 | 1.4633 | 1.4633 | 0.0 | 0.37 Other | | 0.176 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924364163017, Press = -2.30645790128741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58453.857 -58453.857 -58715.336 -58715.336 252.89265 252.89265 45544.243 45544.243 -1473.4593 -1473.4593 39000 -58459.164 -58459.164 -58721.784 -58721.784 253.99631 253.99631 45478.409 45478.409 4491.5125 4491.5125 Loop time of 397.848 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.513 hours/ns, 2.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.91 | 395.91 | 395.91 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29585 | 0.29585 | 0.29585 | 0.0 | 0.07 Output | 0.00022543 | 0.00022543 | 0.00022543 | 0.0 | 0.00 Modify | 1.4691 | 1.4691 | 1.4691 | 0.0 | 0.37 Other | | 0.1751 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911433251618, Press = -0.363234482821218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58459.164 -58459.164 -58721.784 -58721.784 253.99631 253.99631 45478.409 45478.409 4491.5125 4491.5125 40000 -58455.882 -58455.882 -58719.217 -58719.217 254.6879 254.6879 45562.913 45562.913 -3406.8504 -3406.8504 Loop time of 401.126 on 1 procs for 1000 steps with 8000 atoms Performance: 0.215 ns/day, 111.424 hours/ns, 2.493 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 | 399.15 | 399.15 | 399.15 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29902 | 0.29902 | 0.29902 | 0.0 | 0.07 Output | 0.00022273 | 0.00022273 | 0.00022273 | 0.0 | 0.00 Modify | 1.4959 | 1.4959 | 1.4959 | 0.0 | 0.37 Other | | 0.1791 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900750852016, Press = 0.404504635586732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58455.882 -58455.882 -58719.217 -58719.217 254.6879 254.6879 45562.913 45562.913 -3406.8504 -3406.8504 41000 -58454.701 -58454.701 -58715.714 -58715.714 252.4418 252.4418 45524.007 45524.007 451.08083 451.08083 Loop time of 400.538 on 1 procs for 1000 steps with 8000 atoms Performance: 0.216 ns/day, 111.261 hours/ns, 2.497 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 | 398.58 | 398.58 | 398.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29921 | 0.29921 | 0.29921 | 0.0 | 0.07 Output | 0.00022964 | 0.00022964 | 0.00022964 | 0.0 | 0.00 Modify | 1.4852 | 1.4852 | 1.4852 | 0.0 | 0.37 Other | | 0.178 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878567067235, Press = -1.81643003430149 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58454.701 -58454.701 -58715.714 -58715.714 252.4418 252.4418 45524.007 45524.007 451.08083 451.08083 42000 -58460.136 -58460.136 -58718.916 -58718.916 250.28212 250.28212 45518.92 45518.92 639.24647 639.24647 Loop time of 402.819 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 111.894 hours/ns, 2.483 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 | 400.83 | 400.83 | 400.83 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2998 | 0.2998 | 0.2998 | 0.0 | 0.07 Output | 0.00027546 | 0.00027546 | 0.00027546 | 0.0 | 0.00 Modify | 1.5071 | 1.5071 | 1.5071 | 0.0 | 0.37 Other | | 0.1782 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88828995982, Press = -0.133908525313598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58460.136 -58460.136 -58718.916 -58718.916 250.28212 250.28212 45518.92 45518.92 639.24647 639.24647 43000 -58452.721 -58452.721 -58715.506 -58715.506 254.15598 254.15598 45551.773 45551.773 -2130.3324 -2130.3324 Loop time of 398.053 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.570 hours/ns, 2.512 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 | 396.11 | 396.11 | 396.11 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29723 | 0.29723 | 0.29723 | 0.0 | 0.07 Output | 0.00022272 | 0.00022272 | 0.00022272 | 0.0 | 0.00 Modify | 1.4685 | 1.4685 | 1.4685 | 0.0 | 0.37 Other | | 0.1763 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919201919367, Press = -1.53181782600924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58452.721 -58452.721 -58715.506 -58715.506 254.15598 254.15598 45551.773 45551.773 -2130.3324 -2130.3324 44000 -58459.236 -58459.236 -58717.616 -58717.616 249.89477 249.89477 45487.02 45487.02 3889.9266 3889.9266 Loop time of 390.779 on 1 procs for 1000 steps with 8000 atoms Performance: 0.221 ns/day, 108.550 hours/ns, 2.559 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 | 388.86 | 388.86 | 388.86 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29561 | 0.29561 | 0.29561 | 0.0 | 0.08 Output | 0.00022773 | 0.00022773 | 0.00022773 | 0.0 | 0.00 Modify | 1.4482 | 1.4482 | 1.4482 | 0.0 | 0.37 Other | | 0.1749 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941009114019, Press = -1.33788650524475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58459.236 -58459.236 -58717.616 -58717.616 249.89477 249.89477 45487.02 45487.02 3889.9266 3889.9266 45000 -58458.168 -58458.168 -58719.804 -58719.804 253.04435 253.04435 45545.482 45545.482 -1711.8813 -1711.8813 Loop time of 391.888 on 1 procs for 1000 steps with 8000 atoms Performance: 0.220 ns/day, 108.858 hours/ns, 2.552 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 | 389.96 | 389.96 | 389.96 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29603 | 0.29603 | 0.29603 | 0.0 | 0.08 Output | 0.00030373 | 0.00030373 | 0.00030373 | 0.0 | 0.00 Modify | 1.4536 | 1.4536 | 1.4536 | 0.0 | 0.37 Other | | 0.1758 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958274780173, Press = 0.838441374727434 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58458.168 -58458.168 -58719.804 -58719.804 253.04435 253.04435 45545.482 45545.482 -1711.8813 -1711.8813 46000 -58450.592 -58450.592 -58712.031 -58712.031 252.85458 252.85458 45532.39 45532.39 -117.15329 -117.15329 Loop time of 404.027 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 112.230 hours/ns, 2.475 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 | 402.04 | 402.04 | 402.04 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30025 | 0.30025 | 0.30025 | 0.0 | 0.07 Output | 0.0003041 | 0.0003041 | 0.0003041 | 0.0 | 0.00 Modify | 1.509 | 1.509 | 1.509 | 0.0 | 0.37 Other | | 0.1784 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965089880754, Press = -1.54593154851471 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58450.592 -58450.592 -58712.031 -58712.031 252.85458 252.85458 45532.39 45532.39 -117.15329 -117.15329 47000 -58459.029 -58459.029 -58720.17 -58720.17 252.56612 252.56612 45516.813 45516.813 959.09802 959.09802 Loop time of 405.016 on 1 procs for 1000 steps with 8000 atoms Performance: 0.213 ns/day, 112.504 hours/ns, 2.469 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 | 403.03 | 403.03 | 403.03 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30194 | 0.30194 | 0.30194 | 0.0 | 0.07 Output | 0.0002243 | 0.0002243 | 0.0002243 | 0.0 | 0.00 Modify | 1.5077 | 1.5077 | 1.5077 | 0.0 | 0.37 Other | | 0.1792 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.993714968454, Press = -0.408146569080409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58459.029 -58459.029 -58720.17 -58720.17 252.56612 252.56612 45516.813 45516.813 959.09802 959.09802 48000 -58446.875 -58446.875 -58714.259 -58714.259 258.60374 258.60374 45545.969 45545.969 -1367.543 -1367.543 Loop time of 402.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.215 ns/day, 111.842 hours/ns, 2.484 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 | 400.63 | 400.63 | 400.63 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30234 | 0.30234 | 0.30234 | 0.0 | 0.08 Output | 0.00028052 | 0.00028052 | 0.00028052 | 0.0 | 0.00 Modify | 1.5178 | 1.5178 | 1.5178 | 0.0 | 0.38 Other | | 0.1798 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.011365183478, Press = -0.809838445006628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58446.875 -58446.875 -58714.259 -58714.259 258.60374 258.60374 45545.969 45545.969 -1367.543 -1367.543 49000 -58459.529 -58459.529 -58718.169 -58718.169 250.14658 250.14658 45510.537 45510.537 1554.9017 1554.9017 Loop time of 405.698 on 1 procs for 1000 steps with 8000 atoms Performance: 0.213 ns/day, 112.694 hours/ns, 2.465 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 | 403.69 | 403.69 | 403.69 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30275 | 0.30275 | 0.30275 | 0.0 | 0.07 Output | 0.00030908 | 0.00030908 | 0.00030908 | 0.0 | 0.00 Modify | 1.5243 | 1.5243 | 1.5243 | 0.0 | 0.38 Other | | 0.1802 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.029462281614, Press = -1.62563754529097 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58459.529 -58459.529 -58718.169 -58718.169 250.14658 250.14658 45510.537 45510.537 1554.9017 1554.9017 50000 -58453.809 -58453.809 -58715.745 -58715.745 253.33474 253.33474 45529.64 45529.64 -135.6288 -135.6288 Loop time of 398.851 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.792 hours/ns, 2.507 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 | 396.89 | 396.89 | 396.89 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29829 | 0.29829 | 0.29829 | 0.0 | 0.07 Output | 0.00023681 | 0.00023681 | 0.00023681 | 0.0 | 0.00 Modify | 1.4836 | 1.4836 | 1.4836 | 0.0 | 0.37 Other | | 0.178 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.042934212123, Press = 0.967494547813885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58453.809 -58453.809 -58715.745 -58715.745 253.33474 253.33474 45529.64 45529.64 -135.6288 -135.6288 51000 -58457.576 -58457.576 -58715.191 -58715.191 249.1552 249.1552 45544.473 45544.473 -1574.8745 -1574.8745 Loop time of 394.057 on 1 procs for 1000 steps with 8000 atoms Performance: 0.219 ns/day, 109.460 hours/ns, 2.538 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 | 392.13 | 392.13 | 392.13 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2927 | 0.2927 | 0.2927 | 0.0 | 0.07 Output | 0.00023336 | 0.00023336 | 0.00023336 | 0.0 | 0.00 Modify | 1.4536 | 1.4536 | 1.4536 | 0.0 | 0.37 Other | | 0.1764 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.046283280428, Press = -1.93767107756022 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58457.576 -58457.576 -58715.191 -58715.191 249.1552 249.1552 45544.473 45544.473 -1574.8745 -1574.8745 52000 -58456.277 -58456.277 -58720.473 -58720.473 255.52045 255.52045 45503.625 45503.625 2242.5761 2242.5761 Loop time of 399.558 on 1 procs for 1000 steps with 8000 atoms Performance: 0.216 ns/day, 110.988 hours/ns, 2.503 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 | 397.59 | 397.59 | 397.59 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29843 | 0.29843 | 0.29843 | 0.0 | 0.07 Output | 0.00022652 | 0.00022652 | 0.00022652 | 0.0 | 0.00 Modify | 1.4929 | 1.4929 | 1.4929 | 0.0 | 0.37 Other | | 0.1778 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.045888247179, Press = -0.243035509264186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58456.277 -58456.277 -58720.473 -58720.473 255.52045 255.52045 45503.625 45503.625 2242.5761 2242.5761 53000 -58452.857 -58452.857 -58719.936 -58719.936 258.30944 258.30944 45549.123 45549.123 -1992.3874 -1992.3874 Loop time of 398.898 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.805 hours/ns, 2.507 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 | 396.94 | 396.94 | 396.94 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29794 | 0.29794 | 0.29794 | 0.0 | 0.07 Output | 0.00022229 | 0.00022229 | 0.00022229 | 0.0 | 0.00 Modify | 1.4845 | 1.4845 | 1.4845 | 0.0 | 0.37 Other | | 0.1785 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.044968851436, Press = -0.434856325183477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58452.857 -58452.857 -58719.936 -58719.936 258.30944 258.30944 45549.123 45549.123 -1992.3874 -1992.3874 54000 -58460.79 -58460.79 -58717.897 -58717.897 248.66425 248.66425 45518.239 45518.239 817.1672 817.1672 Loop time of 395.331 on 1 procs for 1000 steps with 8000 atoms Performance: 0.219 ns/day, 109.814 hours/ns, 2.530 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 | 393.39 | 393.39 | 393.39 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29385 | 0.29385 | 0.29385 | 0.0 | 0.07 Output | 0.00022845 | 0.00022845 | 0.00022845 | 0.0 | 0.00 Modify | 1.4655 | 1.4655 | 1.4655 | 0.0 | 0.37 Other | | 0.1763 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.049352682897, Press = -1.47477005294155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58460.79 -58460.79 -58717.897 -58717.897 248.66425 248.66425 45518.239 45518.239 817.1672 817.1672 55000 -58457.793 -58457.793 -58717.01 -58717.01 250.7048 250.7048 45522.361 45522.361 552.24555 552.24555 Loop time of 398.493 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.692 hours/ns, 2.509 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 | 396.52 | 396.52 | 396.52 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29821 | 0.29821 | 0.29821 | 0.0 | 0.07 Output | 0.00024969 | 0.00024969 | 0.00024969 | 0.0 | 0.00 Modify | 1.4916 | 1.4916 | 1.4916 | 0.0 | 0.37 Other | | 0.1784 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 45527.057407512 LAMMPS calculation completed