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 = 3.3234407 3.3234407 3.3234407 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.234407 33.234407 33.234407) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.234407 33.234407 33.234407) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 36708.2617731808 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_105449194206_001#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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16076.341 -16076.341 -16146.92 -16146.92 273.15 273.15 36708.262 36708.262 2053.6787 2053.6787 1000 -16002.469 -16002.469 -16073.265 -16073.265 273.98751 273.98751 36826.312 36826.312 389.59186 389.59186 Loop time of 247.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.349 ns/day, 68.824 hours/ns, 4.036 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 | 247.21 | 247.21 | 247.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.04 Output | 0.00023089 | 0.00023089 | 0.00023089 | 0.0 | 0.00 Modify | 0.39016 | 0.39016 | 0.39016 | 0.0 | 0.16 Other | | 0.06387 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16002.469 -16002.469 -16073.265 -16073.265 273.98751 273.98751 36826.312 36826.312 389.59186 389.59186 2000 -16003.526 -16003.526 -16074.941 -16074.941 276.38386 276.38386 36876.277 36876.277 -2501.1731 -2501.1731 Loop time of 232.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.700 hours/ns, 4.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.42 | 232.42 | 232.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093524 | 0.093524 | 0.093524 | 0.0 | 0.04 Output | 0.00022523 | 0.00022523 | 0.00022523 | 0.0 | 0.00 Modify | 0.34288 | 0.34288 | 0.34288 | 0.0 | 0.15 Other | | 0.06134 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213126.0 ave 213126 max 213126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213126 Ave neighs/atom = 106.56300 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16003.526 -16003.526 -16074.941 -16074.941 276.38386 276.38386 36876.277 36876.277 -2501.1731 -2501.1731 3000 -16004.63 -16004.63 -16075.48 -16075.48 274.19408 274.19408 36794.969 36794.969 1624.3972 1624.3972 Loop time of 229.426 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.729 hours/ns, 4.359 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.94 | 228.94 | 228.94 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092878 | 0.092878 | 0.092878 | 0.0 | 0.04 Output | 0.00018602 | 0.00018602 | 0.00018602 | 0.0 | 0.00 Modify | 0.33514 | 0.33514 | 0.33514 | 0.0 | 0.15 Other | | 0.06025 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212620.0 ave 212620 max 212620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212620 Ave neighs/atom = 106.31000 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16004.63 -16004.63 -16075.48 -16075.48 274.19408 274.19408 36794.969 36794.969 1624.3972 1624.3972 4000 -16006.928 -16006.928 -16078.433 -16078.433 276.7308 276.7308 36797.322 36797.322 1054.5674 1054.5674 Loop time of 229.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.656 hours/ns, 4.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.68 | 228.68 | 228.68 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092289 | 0.092289 | 0.092289 | 0.0 | 0.04 Output | 0.00018761 | 0.00018761 | 0.00018761 | 0.0 | 0.00 Modify | 0.33386 | 0.33386 | 0.33386 | 0.0 | 0.15 Other | | 0.06055 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213270.0 ave 213270 max 213270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213270 Ave neighs/atom = 106.63500 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16006.928 -16006.928 -16078.433 -16078.433 276.7308 276.7308 36797.322 36797.322 1054.5674 1054.5674 5000 -16003.006 -16003.006 -16079.467 -16079.467 295.91512 295.91512 36851.984 36851.984 -1551.6168 -1551.6168 Loop time of 228.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.611 hours/ns, 4.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.51 | 228.51 | 228.51 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092284 | 0.092284 | 0.092284 | 0.0 | 0.04 Output | 0.00015446 | 0.00015446 | 0.00015446 | 0.0 | 0.00 Modify | 0.33543 | 0.33543 | 0.33543 | 0.0 | 0.15 Other | | 0.06075 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213250.0 ave 213250 max 213250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213250 Ave neighs/atom = 106.62500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.720133138189, Press = 318.550104275354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16003.006 -16003.006 -16079.467 -16079.467 295.91512 295.91512 36851.984 36851.984 -1551.6168 -1551.6168 6000 -16004.848 -16004.848 -16080.325 -16080.325 292.10636 292.10636 36835.97 36835.97 -949.2691 -949.2691 Loop time of 228.534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.482 hours/ns, 4.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.03 | 228.03 | 228.03 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091487 | 0.091487 | 0.091487 | 0.0 | 0.04 Output | 0.00022237 | 0.00022237 | 0.00022237 | 0.0 | 0.00 Modify | 0.34742 | 0.34742 | 0.34742 | 0.0 | 0.15 Other | | 0.06069 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213022.0 ave 213022 max 213022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213022 Ave neighs/atom = 106.51100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.761192524972, Press = -29.3229465515558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16004.848 -16004.848 -16080.325 -16080.325 292.10636 292.10636 36835.97 36835.97 -949.2691 -949.2691 7000 -16007.571 -16007.571 -16074.064 -16074.064 257.33566 257.33566 36832.313 36832.313 -209.73117 -209.73117 Loop time of 229.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.617 hours/ns, 4.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.52 | 228.52 | 228.52 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092267 | 0.092267 | 0.092267 | 0.0 | 0.04 Output | 0.00015388 | 0.00015388 | 0.00015388 | 0.0 | 0.00 Modify | 0.34946 | 0.34946 | 0.34946 | 0.0 | 0.15 Other | | 0.06095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213272.0 ave 213272 max 213272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213272 Ave neighs/atom = 106.63600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197471250828, Press = 31.2835765060882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16007.571 -16007.571 -16074.064 -16074.064 257.33566 257.33566 36832.313 36832.313 -209.73117 -209.73117 8000 -16003.656 -16003.656 -16078.501 -16078.501 289.65906 289.65906 36809.255 36809.255 602.04193 602.04193 Loop time of 228.465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.462 hours/ns, 4.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.96 | 227.96 | 227.96 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092234 | 0.092234 | 0.092234 | 0.0 | 0.04 Output | 0.00015383 | 0.00015383 | 0.00015383 | 0.0 | 0.00 Modify | 0.3483 | 0.3483 | 0.3483 | 0.0 | 0.15 Other | | 0.06039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212506.0 ave 212506 max 212506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212506 Ave neighs/atom = 106.25300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358125819343, Press = -1.73930243550322 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16003.656 -16003.656 -16078.501 -16078.501 289.65906 289.65906 36809.255 36809.255 602.04193 602.04193 9000 -16006.798 -16006.798 -16076.317 -16076.317 269.04529 269.04529 36845.61 36845.61 -1199.1152 -1199.1152 Loop time of 228.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.503 hours/ns, 4.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.11 | 228.11 | 228.11 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092051 | 0.092051 | 0.092051 | 0.0 | 0.04 Output | 0.0001544 | 0.0001544 | 0.0001544 | 0.0 | 0.00 Modify | 0.34823 | 0.34823 | 0.34823 | 0.0 | 0.15 Other | | 0.06077 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213512.0 ave 213512 max 213512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213512 Ave neighs/atom = 106.75600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.616125616534, Press = 9.73909832314608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16006.798 -16006.798 -16076.317 -16076.317 269.04529 269.04529 36845.61 36845.61 -1199.1152 -1199.1152 10000 -16003.791 -16003.791 -16079.302 -16079.302 292.23332 292.23332 36809.99 36809.99 598.42559 598.42559 Loop time of 228.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.458 hours/ns, 4.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.95 | 227.95 | 227.95 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091969 | 0.091969 | 0.091969 | 0.0 | 0.04 Output | 0.00015258 | 0.00015258 | 0.00015258 | 0.0 | 0.00 Modify | 0.34887 | 0.34887 | 0.34887 | 0.0 | 0.15 Other | | 0.06049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212920.0 ave 212920 max 212920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212920 Ave neighs/atom = 106.46000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.163044651138, Press = -5.97063723616465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16003.791 -16003.791 -16079.302 -16079.302 292.23332 292.23332 36809.99 36809.99 598.42559 598.42559 11000 -16004.47 -16004.47 -16071.793 -16071.793 260.54842 260.54842 36799.814 36799.814 1509.1724 1509.1724 Loop time of 228.697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.527 hours/ns, 4.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.19 | 228.19 | 228.19 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092419 | 0.092419 | 0.092419 | 0.0 | 0.04 Output | 0.00015427 | 0.00015427 | 0.00015427 | 0.0 | 0.00 Modify | 0.34882 | 0.34882 | 0.34882 | 0.0 | 0.15 Other | | 0.06049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213834.0 ave 213834 max 213834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213834 Ave neighs/atom = 106.91700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.28578435925, Press = 5.65119124492842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16004.47 -16004.47 -16071.793 -16071.793 260.54842 260.54842 36799.814 36799.814 1509.1724 1509.1724 12000 -16003.353 -16003.353 -16077.94 -16077.94 288.66093 288.66093 36809.604 36809.604 844.09868 844.09868 Loop time of 228.583 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.495 hours/ns, 4.375 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 | 228.08 | 228.08 | 228.08 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09242 | 0.09242 | 0.09242 | 0.0 | 0.04 Output | 0.00019654 | 0.00019654 | 0.00019654 | 0.0 | 0.00 Modify | 0.34949 | 0.34949 | 0.34949 | 0.0 | 0.15 Other | | 0.05988 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213400.0 ave 213400 max 213400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213400 Ave neighs/atom = 106.70000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391662193667, Press = 8.08395544615064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16003.353 -16003.353 -16077.94 -16077.94 288.66093 288.66093 36809.604 36809.604 844.09868 844.09868 13000 -16004.957 -16004.957 -16075.964 -16075.964 274.80332 274.80332 36856.082 36856.082 -1729.6884 -1729.6884 Loop time of 228.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.491 hours/ns, 4.375 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 | 228.06 | 228.06 | 228.06 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092431 | 0.092431 | 0.092431 | 0.0 | 0.04 Output | 0.00015407 | 0.00015407 | 0.00015407 | 0.0 | 0.00 Modify | 0.34854 | 0.34854 | 0.34854 | 0.0 | 0.15 Other | | 0.06076 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213434.0 ave 213434 max 213434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213434 Ave neighs/atom = 106.71700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399869010265, Press = 0.00283084544596273 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16004.957 -16004.957 -16075.964 -16075.964 274.80332 274.80332 36856.082 36856.082 -1729.6884 -1729.6884 14000 -16002.431 -16002.431 -16072.276 -16072.276 270.30825 270.30825 36861.097 36861.097 -1355.4966 -1355.4966 Loop time of 228.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.528 hours/ns, 4.372 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 | 228.2 | 228.2 | 228.2 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091964 | 0.091964 | 0.091964 | 0.0 | 0.04 Output | 0.00015338 | 0.00015338 | 0.00015338 | 0.0 | 0.00 Modify | 0.34923 | 0.34923 | 0.34923 | 0.0 | 0.15 Other | | 0.06079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212658.0 ave 212658 max 212658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212658 Ave neighs/atom = 106.32900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360533256495, Press = 2.19364319198112 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16002.431 -16002.431 -16072.276 -16072.276 270.30825 270.30825 36861.097 36861.097 -1355.4966 -1355.4966 15000 -16003.247 -16003.247 -16077.206 -16077.206 286.22889 286.22889 36775.213 36775.213 2565.1011 2565.1011 Loop time of 228.491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.470 hours/ns, 4.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.99 | 227.99 | 227.99 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092773 | 0.092773 | 0.092773 | 0.0 | 0.04 Output | 0.00042976 | 0.00042976 | 0.00042976 | 0.0 | 0.00 Modify | 0.34795 | 0.34795 | 0.34795 | 0.0 | 0.15 Other | | 0.0601 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212464.0 ave 212464 max 212464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212464 Ave neighs/atom = 106.23200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329160646953, Press = -0.761718871615854 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16003.247 -16003.247 -16077.206 -16077.206 286.22889 286.22889 36775.213 36775.213 2565.1011 2565.1011 16000 -16003.571 -16003.571 -16075.599 -16075.599 278.75728 278.75728 36836.607 36836.607 -605.25112 -605.25112 Loop time of 228.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.494 hours/ns, 4.375 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 | 228.08 | 228.08 | 228.08 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092429 | 0.092429 | 0.092429 | 0.0 | 0.04 Output | 0.00015452 | 0.00015452 | 0.00015452 | 0.0 | 0.00 Modify | 0.34809 | 0.34809 | 0.34809 | 0.0 | 0.15 Other | | 0.06062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213728.0 ave 213728 max 213728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213728 Ave neighs/atom = 106.86400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.251497050174, Press = 3.46045731591366 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16003.571 -16003.571 -16075.599 -16075.599 278.75728 278.75728 36836.607 36836.607 -605.25112 -605.25112 17000 -16005.239 -16005.239 -16073.32 -16073.32 263.47947 263.47947 36851.683 36851.683 -1228.4945 -1228.4945 Loop time of 228.677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.521 hours/ns, 4.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.18 | 228.18 | 228.18 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091538 | 0.091538 | 0.091538 | 0.0 | 0.04 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.34848 | 0.34848 | 0.34848 | 0.0 | 0.15 Other | | 0.06006 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212898.0 ave 212898 max 212898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212898 Ave neighs/atom = 106.44900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407493287793, Press = 0.403310061848345 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16005.239 -16005.239 -16073.32 -16073.32 263.47947 263.47947 36851.683 36851.683 -1228.4945 -1228.4945 18000 -16004.317 -16004.317 -16080.297 -16080.297 294.05131 294.05131 36830.569 36830.569 -644.60925 -644.60925 Loop time of 229.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.613 hours/ns, 4.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.5 | 228.5 | 228.5 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093566 | 0.093566 | 0.093566 | 0.0 | 0.04 Output | 0.00020947 | 0.00020947 | 0.00020947 | 0.0 | 0.00 Modify | 0.35103 | 0.35103 | 0.35103 | 0.0 | 0.15 Other | | 0.05974 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212672.0 ave 212672 max 212672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212672 Ave neighs/atom = 106.33600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.296216196295, Press = -0.58466439436767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16004.317 -16004.317 -16080.297 -16080.297 294.05131 294.05131 36830.569 36830.569 -644.60925 -644.60925 19000 -16005.574 -16005.574 -16077.956 -16077.956 280.12792 280.12792 36768.909 36768.909 2588.8168 2588.8168 Loop time of 229.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.713 hours/ns, 4.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.86 | 228.86 | 228.86 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093502 | 0.093502 | 0.093502 | 0.0 | 0.04 Output | 0.00015595 | 0.00015595 | 0.00015595 | 0.0 | 0.00 Modify | 0.35145 | 0.35145 | 0.35145 | 0.0 | 0.15 Other | | 0.0595 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213230.0 ave 213230 max 213230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213230 Ave neighs/atom = 106.61500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.381966171413, Press = 2.67286076061542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16005.574 -16005.574 -16077.956 -16077.956 280.12792 280.12792 36768.909 36768.909 2588.8168 2588.8168 20000 -16003.798 -16003.798 -16078.031 -16078.031 287.28828 287.28828 36843.07 36843.07 -916.71971 -916.71971 Loop time of 229.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.704 hours/ns, 4.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.83 | 228.83 | 228.83 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094089 | 0.094089 | 0.094089 | 0.0 | 0.04 Output | 0.00015617 | 0.00015617 | 0.00015617 | 0.0 | 0.00 Modify | 0.35135 | 0.35135 | 0.35135 | 0.0 | 0.15 Other | | 0.05927 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213714.0 ave 213714 max 213714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213714 Ave neighs/atom = 106.85700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.296525760486, Press = 3.10113118504504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16003.798 -16003.798 -16078.031 -16078.031 287.28828 287.28828 36843.07 36843.07 -916.71971 -916.71971 21000 -16005.025 -16005.025 -16076.394 -16076.394 276.20715 276.20715 36839.102 36839.102 -823.10039 -823.10039 Loop time of 254.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.340 ns/day, 70.630 hours/ns, 3.933 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 | 253.67 | 253.67 | 253.67 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 0.04 Output | 0.00015308 | 0.00015308 | 0.00015308 | 0.0 | 0.00 Modify | 0.42406 | 0.42406 | 0.42406 | 0.0 | 0.17 Other | | 0.06603 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213084.0 ave 213084 max 213084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213084 Ave neighs/atom = 106.54200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.19866945264, Press = -3.21479214264664 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16005.025 -16005.025 -16076.394 -16076.394 276.20715 276.20715 36839.102 36839.102 -823.10039 -823.10039 22000 -16004.879 -16004.879 -16074.922 -16074.922 271.07612 271.07612 36797.093 36797.093 1605.0458 1605.0458 Loop time of 260.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.415 hours/ns, 3.836 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 | 260.08 | 260.08 | 260.08 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.04 Output | 0.00018964 | 0.00018964 | 0.00018964 | 0.0 | 0.00 Modify | 0.44082 | 0.44082 | 0.44082 | 0.0 | 0.17 Other | | 0.06684 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213052.0 ave 213052 max 213052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213052 Ave neighs/atom = 106.52600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.181585938631, Press = 2.81763863558003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16004.879 -16004.879 -16074.922 -16074.922 271.07612 271.07612 36797.093 36797.093 1605.0458 1605.0458 23000 -16004.572 -16004.572 -16072.341 -16072.341 262.27317 262.27317 36874.495 36874.495 -2350.5263 -2350.5263 Loop time of 260.415 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.338 hours/ns, 3.840 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 | 259.8 | 259.8 | 259.8 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10604 | 0.10604 | 0.10604 | 0.0 | 0.04 Output | 0.00015389 | 0.00015389 | 0.00015389 | 0.0 | 0.00 Modify | 0.44072 | 0.44072 | 0.44072 | 0.0 | 0.17 Other | | 0.06687 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213384.0 ave 213384 max 213384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213384 Ave neighs/atom = 106.69200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212415984382, Press = 4.26789078861414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16004.572 -16004.572 -16072.341 -16072.341 262.27317 262.27317 36874.495 36874.495 -2350.5263 -2350.5263 24000 -16002.254 -16002.254 -16075.568 -16075.568 283.73182 283.73182 36804.043 36804.043 1150.7215 1150.7215 Loop time of 260.538 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.372 hours/ns, 3.838 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 | 259.92 | 259.92 | 259.92 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10488 | 0.10488 | 0.10488 | 0.0 | 0.04 Output | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.00 Modify | 0.44189 | 0.44189 | 0.44189 | 0.0 | 0.17 Other | | 0.06728 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212390.0 ave 212390 max 212390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212390 Ave neighs/atom = 106.19500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.108569717673, Press = -0.320463195752587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16002.254 -16002.254 -16075.568 -16075.568 283.73182 283.73182 36804.043 36804.043 1150.7215 1150.7215 25000 -16004.329 -16004.329 -16075.854 -16075.854 276.81144 276.81144 36838.453 36838.453 -551.62033 -551.62033 Loop time of 260.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.453 hours/ns, 3.834 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 | 260.22 | 260.22 | 260.22 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10601 | 0.10601 | 0.10601 | 0.0 | 0.04 Output | 0.00015512 | 0.00015512 | 0.00015512 | 0.0 | 0.00 Modify | 0.44006 | 0.44006 | 0.44006 | 0.0 | 0.17 Other | | 0.06661 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213404.0 ave 213404 max 213404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213404 Ave neighs/atom = 106.70200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.114654888845, Press = 3.65939681723945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16004.329 -16004.329 -16075.854 -16075.854 276.81144 276.81144 36838.453 36838.453 -551.62033 -551.62033 26000 -16005.578 -16005.578 -16074.175 -16074.175 265.47883 265.47883 36831.752 36831.752 -118.82848 -118.82848 Loop time of 260.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.428 hours/ns, 3.835 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 | 260.12 | 260.12 | 260.12 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10526 | 0.10526 | 0.10526 | 0.0 | 0.04 Output | 0.00015256 | 0.00015256 | 0.00015256 | 0.0 | 0.00 Modify | 0.44444 | 0.44444 | 0.44444 | 0.0 | 0.17 Other | | 0.06795 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213058.0 ave 213058 max 213058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213058 Ave neighs/atom = 106.52900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.106281510935, Press = -0.245435205670216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16005.578 -16005.578 -16074.175 -16074.175 265.47883 265.47883 36831.752 36831.752 -118.82848 -118.82848 27000 -16002.693 -16002.693 -16074.266 -16074.266 276.99676 276.99676 36816.25 36816.25 703.77929 703.77929 Loop time of 261.181 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.550 hours/ns, 3.829 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.56 | 260.56 | 260.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.04 Output | 0.00019819 | 0.00019819 | 0.00019819 | 0.0 | 0.00 Modify | 0.4432 | 0.4432 | 0.4432 | 0.0 | 0.17 Other | | 0.06733 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212976.0 ave 212976 max 212976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212976 Ave neighs/atom = 106.48800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.182368839859, Press = 1.10338849500338 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16002.693 -16002.693 -16074.266 -16074.266 276.99676 276.99676 36816.25 36816.25 703.77929 703.77929 28000 -16006.48 -16006.48 -16073.888 -16073.888 260.87712 260.87712 36848.968 36848.968 -1079.2253 -1079.2253 Loop time of 259.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.006 hours/ns, 3.858 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 | 258.62 | 258.62 | 258.62 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 0.04 Output | 0.00015293 | 0.00015293 | 0.00015293 | 0.0 | 0.00 Modify | 0.43614 | 0.43614 | 0.43614 | 0.0 | 0.17 Other | | 0.06568 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213108.0 ave 213108 max 213108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213108 Ave neighs/atom = 106.55400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.261982911641, Press = 2.33305301428981 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16006.48 -16006.48 -16073.888 -16073.888 260.87712 260.87712 36848.968 36848.968 -1079.2253 -1079.2253 29000 -16002.683 -16002.683 -16074.821 -16074.821 279.17872 279.17872 36838.09 36838.09 -608.14611 -608.14611 Loop time of 229.111 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.642 hours/ns, 4.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.61 | 228.61 | 228.61 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0932 | 0.0932 | 0.0932 | 0.0 | 0.04 Output | 0.00015634 | 0.00015634 | 0.00015634 | 0.0 | 0.00 Modify | 0.35017 | 0.35017 | 0.35017 | 0.0 | 0.15 Other | | 0.06155 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212590.0 ave 212590 max 212590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212590 Ave neighs/atom = 106.29500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.319939588312, Press = -1.78997167129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Pre_P_metal 29000 -16013.297 -16013.297 -16078.734 -16078.734 253.24817 253.24817 36781.2 36781.2 1811.7343 1811.7343 30000 -16015.082 -16015.082 -16081.166 -16081.166 255.75472 255.75472 36811.298 36811.298 145.43435 145.43435 Loop time of 261.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.595 hours/ns, 3.826 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 | 260.73 | 260.73 | 260.73 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10625 | 0.10625 | 0.10625 | 0.0 | 0.04 Output | 0.00018547 | 0.00018547 | 0.00018547 | 0.0 | 0.00 Modify | 0.44381 | 0.44381 | 0.44381 | 0.0 | 0.17 Other | | 0.06783 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213854.0 ave 213854 max 213854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213854 Ave neighs/atom = 106.92700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.197310040257, Press = 0.495951324665404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16015.082 -16015.082 -16081.166 -16081.166 255.75472 255.75472 36811.298 36811.298 145.43435 145.43435 31000 -16016.995 -16016.995 -16080.529 -16080.529 245.88338 245.88338 36839.427 36839.427 -1626.9038 -1626.9038 Loop time of 260.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.451 hours/ns, 3.834 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 | 260.21 | 260.21 | 260.21 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10693 | 0.10693 | 0.10693 | 0.0 | 0.04 Output | 0.00018735 | 0.00018735 | 0.00018735 | 0.0 | 0.00 Modify | 0.44098 | 0.44098 | 0.44098 | 0.0 | 0.17 Other | | 0.06802 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213694.0 ave 213694 max 213694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213694 Ave neighs/atom = 106.84700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152252949015, Press = 0.444153865588829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16016.995 -16016.995 -16080.529 -16080.529 245.88338 245.88338 36839.427 36839.427 -1626.9038 -1626.9038 32000 -16015.19 -16015.19 -16079.395 -16079.395 248.48187 248.48187 36810.183 36810.183 274.96491 274.96491 Loop time of 260.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.470 hours/ns, 3.833 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 | 260.27 | 260.27 | 260.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10713 | 0.10713 | 0.10713 | 0.0 | 0.04 Output | 0.00015287 | 0.00015287 | 0.00015287 | 0.0 | 0.00 Modify | 0.4434 | 0.4434 | 0.4434 | 0.0 | 0.17 Other | | 0.06754 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213204.0 ave 213204 max 213204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213204 Ave neighs/atom = 106.60200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.142040427502, Press = 1.75365836790483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16015.19 -16015.19 -16079.395 -16079.395 248.48187 248.48187 36810.183 36810.183 274.96491 274.96491 33000 -16017.88 -16017.88 -16080.35 -16080.35 241.76639 241.76639 36779.444 36779.444 1746.1805 1746.1805 Loop time of 260.879 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.466 hours/ns, 3.833 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 | 260.26 | 260.26 | 260.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10717 | 0.10717 | 0.10717 | 0.0 | 0.04 Output | 0.00015376 | 0.00015376 | 0.00015376 | 0.0 | 0.00 Modify | 0.44528 | 0.44528 | 0.44528 | 0.0 | 0.17 Other | | 0.0677 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213638.0 ave 213638 max 213638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213638 Ave neighs/atom = 106.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.079631974398, Press = 0.925629939487425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16005.809 -16005.809 -16077.082 -16077.082 275.83518 275.83518 36880.667 36880.667 -2997.3801 -2997.3801 34000 -16005.124 -16005.124 -16073.867 -16073.867 266.04367 266.04367 36787.259 36787.259 2214.0292 2214.0292 Loop time of 240.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.905 hours/ns, 4.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.31 | 240.31 | 240.31 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097865 | 0.097865 | 0.097865 | 0.0 | 0.04 Output | 0.00015585 | 0.00015585 | 0.00015585 | 0.0 | 0.00 Modify | 0.38479 | 0.38479 | 0.38479 | 0.0 | 0.16 Other | | 0.0627 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212454.0 ave 212454 max 212454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212454 Ave neighs/atom = 106.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.3280515937, Press = 1.3579501029693 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16005.124 -16005.124 -16073.867 -16073.867 266.04367 266.04367 36787.259 36787.259 2214.0292 2214.0292 35000 -16004.311 -16004.311 -16072.106 -16072.106 262.37348 262.37348 36874.639 36874.639 -2230.7182 -2230.7182 Loop time of 260.807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.446 hours/ns, 3.834 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 | 260.19 | 260.19 | 260.19 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.04 Output | 0.00015493 | 0.00015493 | 0.00015493 | 0.0 | 0.00 Modify | 0.44369 | 0.44369 | 0.44369 | 0.0 | 0.17 Other | | 0.06737 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213262.0 ave 213262 max 213262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213262 Ave neighs/atom = 106.63100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.306110000649, Press = 0.556067279849745 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16004.311 -16004.311 -16072.106 -16072.106 262.37348 262.37348 36874.639 36874.639 -2230.7182 -2230.7182 36000 -16005.568 -16005.568 -16074.389 -16074.389 266.34531 266.34531 36807.843 36807.843 1095.2316 1095.2316 Loop time of 260.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.410 hours/ns, 3.836 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 | 260.06 | 260.06 | 260.06 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10611 | 0.10611 | 0.10611 | 0.0 | 0.04 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.44186 | 0.44186 | 0.44186 | 0.0 | 0.17 Other | | 0.0669 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212074.0 ave 212074 max 212074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212074 Ave neighs/atom = 106.03700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.302723277267, Press = 1.26804274999461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16005.568 -16005.568 -16074.389 -16074.389 266.34531 266.34531 36807.843 36807.843 1095.2316 1095.2316 37000 -16003.544 -16003.544 -16076.098 -16076.098 280.79197 280.79197 36843.899 36843.899 -1001.5709 -1001.5709 Loop time of 260.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.380 hours/ns, 3.838 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 | 259.96 | 259.96 | 259.96 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10577 | 0.10577 | 0.10577 | 0.0 | 0.04 Output | 0.000192 | 0.000192 | 0.000192 | 0.0 | 0.00 Modify | 0.43881 | 0.43881 | 0.43881 | 0.0 | 0.17 Other | | 0.06615 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213168.0 ave 213168 max 213168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213168 Ave neighs/atom = 106.58400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.257873381289, Press = -0.611497104831437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16003.544 -16003.544 -16076.098 -16076.098 280.79197 280.79197 36843.899 36843.899 -1001.5709 -1001.5709 38000 -16006.436 -16006.436 -16077.535 -16077.535 275.16062 275.16062 36820.236 36820.236 136.65208 136.65208 Loop time of 260.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.463 hours/ns, 3.833 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 | 260.26 | 260.26 | 260.26 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.105 | 0.105 | 0.105 | 0.0 | 0.04 Output | 0.00015471 | 0.00015471 | 0.00015471 | 0.0 | 0.00 Modify | 0.43931 | 0.43931 | 0.43931 | 0.0 | 0.17 Other | | 0.06696 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213030.0 ave 213030 max 213030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213030 Ave neighs/atom = 106.51500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219625186312, Press = 2.61550016765616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16006.436 -16006.436 -16077.535 -16077.535 275.16062 275.16062 36820.236 36820.236 136.65208 136.65208 39000 -16004.705 -16004.705 -16075.857 -16075.857 275.3669 275.3669 36845.549 36845.549 -991.73026 -991.73026 Loop time of 228.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.571 hours/ns, 4.370 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.35 | 228.35 | 228.35 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093578 | 0.093578 | 0.093578 | 0.0 | 0.04 Output | 0.00015363 | 0.00015363 | 0.00015363 | 0.0 | 0.00 Modify | 0.35243 | 0.35243 | 0.35243 | 0.0 | 0.15 Other | | 0.06041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213228.0 ave 213228 max 213228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213228 Ave neighs/atom = 106.61400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230869336565, Press = -0.793421485133038 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16004.705 -16004.705 -16075.857 -16075.857 275.3669 275.3669 36845.549 36845.549 -991.73026 -991.73026 40000 -16006.242 -16006.242 -16076.271 -16076.271 271.02114 271.02114 36781.006 36781.006 2322.1519 2322.1519 Loop time of 228.839 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.566 hours/ns, 4.370 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.33 | 228.33 | 228.33 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093398 | 0.093398 | 0.093398 | 0.0 | 0.04 Output | 0.00015638 | 0.00015638 | 0.00015638 | 0.0 | 0.00 Modify | 0.35142 | 0.35142 | 0.35142 | 0.0 | 0.15 Other | | 0.06042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212974.0 ave 212974 max 212974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212974 Ave neighs/atom = 106.48700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.155549541618, Press = 1.79703578883477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16006.242 -16006.242 -16076.271 -16076.271 271.02114 271.02114 36781.006 36781.006 2322.1519 2322.1519 41000 -16002.634 -16002.634 -16074.208 -16074.208 277.0008 277.0008 36856.958 36856.958 -1392.6494 -1392.6494 Loop time of 228.886 on 1 procs for 1000 steps wi steps with 2000 atoms Performance: 0.378 ns/day, 63.455 hours/ns, 4.378 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 | 227.93 | 227.93 | 227.93 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094477 | 0.094477 | 0.094477 | 0.0 | 0.04 Output | 0.00019604 | 0.00019604 | 0.00019604 | 0.0 | 0.00 Modify | 0.35269 | 0.35269 | 0.35269 | 0.0 | 0.15 Other | | 0.06152 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212636.0 ave 212636 max 212636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212636 Ave neighs/atom = 106.31800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110906061369, Press = -0.436016273274131 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15993.724 -15993.724 -16069.854 -16069.854 294.63128 294.63128 36842.798 36842.798 -126.6856 -126.6856 42000 -15995.736 -15995.736 -16071.569 -16071.569 293.47974 293.47974 36861.661 36861.661 -1251.1582 -1251.1582 Loop time of 228.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.459 hours/ns, 4.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.95 | 227.95 | 227.95 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094375 | 0.094375 | 0.094375 | 0.0 | 0.04 Output | 0.00015427 | 0.00015427 | 0.00015427 | 0.0 | 0.00 Modify | 0.35214 | 0.35214 | 0.35214 | 0.0 | 0.15 Other | | 0.06104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212348.0 ave 212348 max 212348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212348 Ave neighs/atom = 106.17400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114002020232, Press = -1.36037722515569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15995.736 -15995.736 -16071.569 -16071.569 293.47974 293.47974 36861.661 36861.661 -1251.1582 -1251.1582 43000 -15992.574 -15992.574 -16072.868 -16072.868 310.74635 310.74635 36865.789 36865.789 -1545.7712 -1545.7712 Loop time of 228.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.549 hours/ns, 4.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.26 | 228.26 | 228.26 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095023 | 0.095023 | 0.095023 | 0.0 | 0.04 Output | 0.00015362 | 0.00015362 | 0.00015362 | 0.0 | 0.00 Modify | 0.35681 | 0.35681 | 0.35681 | 0.0 | 0.16 Other | | 0.06247 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212352.0 ave 212352 max 212352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212352 Ave neighs/atom = 106.17600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.145032739776, Press = -1.89392490900485 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15992.574 -15992.574 -16072.868 -16072.868 310.74635 310.74635 36865.789 36865.789 -1545.7712 -1545.7712 44000 -15995.978 -15995.978 -16070.464 -16070.464 288.26906 288.26906 36837.317 36837.317 154.70295 154.70295 Loop time of 228.587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.496 hours/ns, 4.375 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 | 228.08 | 228.08 | 228.08 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094558 | 0.094558 | 0.094558 | 0.0 | 0.04 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.3544 | 0.3544 | 0.3544 | 0.0 | 0.16 Other | | 0.06165 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212588.0 ave 212588 max 212588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212588 Ave neighs/atom = 106.29400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.193209972134, Press = -2.06276475067476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15995.978 -15995.978 -16070.464 -16070.464 288.26906 288.26906 36837.317 36837.317 154.70295 154.70295 45000 -15993.101 -15993.101 -16068.749 -16068.749 292.76567 292.76567 36836.093 36836.093 264.034 264.034 Loop time of 228.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.470 hours/ns, 4.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.98 | 227.98 | 227.98 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095375 | 0.095375 | 0.095375 | 0.0 | 0.04 Output | 0.00015512 | 0.00015512 | 0.00015512 | 0.0 | 0.00 Modify | 0.35335 | 0.35335 | 0.35335 | 0.0 | 0.15 Other | | 0.06216 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212566.0 ave 212566 max 212566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212566 Ave neighs/atom = 106.28300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.237674471491, Press = -1.31197315230074 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15993.101 -15993.101 -16068.749 -16068.749 292.76567 292.76567 36836.093 36836.093 264.034 264.034 46000 -15992.743 -15992.743 -16069.92 -16069.92 298.68185 298.68185 36880.92 36880.92 -2059.2284 -2059.2284 Loop time of 228.279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.411 hours/ns, 4.381 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 | 227.77 | 227.77 | 227.77 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094845 | 0.094845 | 0.094845 | 0.0 | 0.04 Output | 0.00015431 | 0.00015431 | 0.00015431 | 0.0 | 0.00 Modify | 0.35225 | 0.35225 | 0.35225 | 0.0 | 0.15 Other | | 0.06178 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212492.0 ave 212492 max 212492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212492 Ave neighs/atom = 106.24600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.265044457255, Press = -2.46981704828675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15992.743 -15992.743 -16069.92 -16069.92 298.68185 298.68185 36880.92 36880.92 -2059.2284 -2059.2284 47000 -15996.732 -15996.732 -16071.542 -16071.542 289.52264 289.52264 36809.351 36809.351 1522.7669 1522.7669 Loop time of 228.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.427 hours/ns, 4.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.83 | 227.83 | 227.83 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094686 | 0.094686 | 0.094686 | 0.0 | 0.04 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.3535 | 0.3535 | 0.3535 | 0.0 | 0.15 Other | | 0.06213 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212098.0 ave 212098 max 212098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212098 Ave neighs/atom = 106.04900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.282741346594, Press = -2.13445981238255 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15996.732 -15996.732 -16071.542 -16071.542 289.52264 289.52264 36809.351 36809.351 1522.7669 1522.7669 48000 -15993.213 -15993.213 -16071.187 -16071.187 301.76601 301.76601 36808.246 36808.246 1563.6762 1563.6762 Loop time of 228.572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.492 hours/ns, 4.375 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 | 228.06 | 228.06 | 228.06 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094484 | 0.094484 | 0.094484 | 0.0 | 0.04 Output | 0.00015442 | 0.00015442 | 0.00015442 | 0.0 | 0.00 Modify | 0.35173 | 0.35173 | 0.35173 | 0.0 | 0.15 Other | | 0.06215 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213042.0 ave 213042 max 213042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213042 Ave neighs/atom = 106.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.28696378123, Press = -1.34933817873932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15993.213 -15993.213 -16071.187 -16071.187 301.76601 301.76601 36808.246 36808.246 1563.6762 1563.6762 49000 -15994.604 -15994.604 -16070.302 -16070.302 292.96063 292.96063 36827.052 36827.052 559.82199 559.82199 Loop time of 228.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.577 hours/ns, 4.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.37 | 228.37 | 228.37 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094851 | 0.094851 | 0.094851 | 0.0 | 0.04 Output | 0.00015441 | 0.00015441 | 0.00015441 | 0.0 | 0.00 Modify | 0.35391 | 0.35391 | 0.35391 | 0.0 | 0.15 Other | | 0.06162 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212936.0 ave 212936 max 212936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212936 Ave neighs/atom = 106.46800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.270174448149, Press = -0.803681665424324 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15994.604 -15994.604 -16070.302 -16070.302 292.96063 292.96063 36827.052 36827.052 559.82199 559.82199 50000 -15992.551 -15992.551 -16069.296 -16069.296 297.01237 297.01237 36842.108 36842.108 -29.514311 -29.514311 Loop time of 228.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.541 hours/ns, 4.372 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 | 228.24 | 228.24 | 228.24 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095451 | 0.095451 | 0.095451 | 0.0 | 0.04 Output | 0.0001541 | 0.0001541 | 0.0001541 | 0.0 | 0.00 Modify | 0.3537 | 0.3537 | 0.3537 | 0.0 | 0.15 Other | | 0.06236 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212792.0 ave 212792 max 212792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212792 Ave neighs/atom = 106.39600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.250326075422, Press = -1.18678275297787 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15992.551 -15992.551 -16069.296 -16069.296 297.01237 297.01237 36842.108 36842.108 -29.514311 -29.514311 51000 -15992.831 -15992.831 -16068.782 -16068.782 293.93998 293.93998 36830.29 36830.29 525.66295 525.66295 Loop time of 228.677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.521 hours/ns, 4.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.17 | 228.17 | 228.17 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094489 | 0.094489 | 0.094489 | 0.0 | 0.04 Output | 0.00015437 | 0.00015437 | 0.00015437 | 0.0 | 0.00 Modify | 0.35454 | 0.35454 | 0.35454 | 0.0 | 0.16 Other | | 0.06253 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212404.0 ave 212404 max 212404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212404 Ave neighs/atom = 106.20200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.258350733761, Press = -0.840108110896331 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15992.831 -15992.831 -16068.782 -16068.782 293.93998 293.93998 36830.29 36830.29 525.66295 525.66295 52000 -15995.889 -15995.889 -16070.546 -16070.546 288.92876 288.92876 36853.57 36853.57 -837.40418 -837.40418 Loop time of 228.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.561 hours/ns, 4.370 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.31 | 228.31 | 228.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09407 | 0.09407 | 0.09407 | 0.0 | 0.04 Output | 0.00015389 | 0.00015389 | 0.00015389 | 0.0 | 0.00 Modify | 0.35323 | 0.35323 | 0.35323 | 0.0 | 0.15 Other | | 0.06151 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212444.0 ave 212444 max 212444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212444 Ave neighs/atom = 106.22200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.220616804804, Press = -1.60863910395651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15995.889 -15995.889 -16070.546 -16070.546 288.92876 288.92876 36853.57 36853.57 -837.40418 -837.40418 53000 -15993.202 -15993.202 -16072.568 -16072.568 307.1555 307.1555 36824.365 36824.365 703.46317 703.46317 Loop time of 228.604 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.501 hours/ns, 4.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.09 | 228.09 | 228.09 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094683 | 0.094683 | 0.094683 | 0.0 | 0.04 Output | 0.00020084 | 0.00020084 | 0.00020084 | 0.0 | 0.00 Modify | 0.35293 | 0.35293 | 0.35293 | 0.0 | 0.15 Other | | 0.06181 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212318.0 ave 212318 max 212318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212318 Ave neighs/atom = 106.15900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.230755138963, Press = -1.94702426267615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15993.202 -15993.202 -16072.568 -16072.568 307.1555 307.1555 36824.365 36824.365 703.46317 703.46317 54000 -15994.678 -15994.678 -16070.495 -16070.495 293.41974 293.41974 36795.818 36795.818 2235.118 2235.118 Loop time of 228.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.481 hours/ns, 4.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.02 | 228.02 | 228.02 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094828 | 0.094828 | 0.094828 | 0.0 | 0.04 Output | 0.00015464 | 0.00015464 | 0.00015464 | 0.0 | 0.00 Modify | 0.35257 | 0.35257 | 0.35257 | 0.0 | 0.15 Other | | 0.06219 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212850.0 ave 212850 max 212850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212850 Ave neighs/atom = 106.42500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.25905385071, Press = -1.24443474016385 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15994.678 -15994.678 -16070.495 -16070.495 293.41974 293.41974 36795.818 36795.818 2235.118 2235.118 55000 -15997.648 -15997.648 -16071.946 -16071.946 287.54123 287.54123 36785.042 36785.042 2731.4669 2731.4669 Loop time of 228.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.476 hours/ns, 4.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228 | 228 | 228 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09416 | 0.09416 | 0.09416 | 0.0 | 0.04 Output | 0.00015412 | 0.00015412 | 0.00015412 | 0.0 | 0.00 Modify | 0.35261 | 0.35261 | 0.35261 | 0.0 | 0.15 Other | | 0.06248 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212968.0 ave 212968 max 212968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212968 Ave neighs/atom = 106.48400 Neighbor list builds = 0 Dangerous builds = 0 36840.7575795858 LAMMPS calculation completed 283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15976.247 -15976.247 -16059.809 -16059.809 323.39284 323.39284 36848.282 36848.282 874.15986 874.15986 56000 -15971.661 -15971.661 -16058.81 -16058.81 337.27585 337.27585 36873.534 36873.534 -235.66546 -235.66546 Loop time of 228.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.470 hours/ns, 4.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.98 | 227.98 | 227.98 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094992 | 0.094992 | 0.094992 | 0.0 | 0.04 Output | 0.000155 | 0.000155 | 0.000155 | 0.0 | 0.00 Modify | 0.35366 | 0.35366 | 0.35366 | 0.0 | 0.15 Other | | 0.06227 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211712.0 ave 211712 max 211712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211712 Ave neighs/atom = 105.85600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879551258189, Press = 0.125662377890526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15971.661 -15971.661 -16058.81 -16058.81 337.27585 337.27585 36873.534 36873.534 -235.66546 -235.66546 57000 -15976.227 -15976.227 -16060.298 -16060.298 325.36523 325.36523 36884.332 36884.332 -1010.3135 -1010.3135 Loop time of 225.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.383 ns/day, 62.720 hours/ns, 4.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.28 | 225.28 | 225.28 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093626 | 0.093626 | 0.093626 | 0.0 | 0.04 Output | 0.00014753 | 0.00014753 | 0.00014753 | 0.0 | 0.00 Modify | 0.35119 | 0.35119 | 0.35119 | 0.0 | 0.16 Other | | 0.06272 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210964.0 ave 210964 max 210964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210964 Ave neighs/atom = 105.48200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874755971421, Press = -0.233782273859323 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15976.227 -15976.227 -16060.298 -16060.298 325.36523 325.36523 36884.332 36884.332 -1010.3135 -1010.3135 58000 -15972.723 -15972.723 -16060.001 -16060.001 337.77263 337.77263 36883.252 36883.252 -796.69717 -796.69717 Loop time of 219.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.393 ns/day, 61.064 hours/ns, 4.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.33 | 219.33 | 219.33 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092501 | 0.092501 | 0.092501 | 0.0 | 0.04 Output | 0.00014882 | 0.00014882 | 0.00014882 | 0.0 | 0.00 Modify | 0.34241 | 0.34241 | 0.34241 | 0.0 | 0.16 Other | | 0.06162 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211000.0 ave 211000 max 211000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211000 Ave neighs/atom = 105.50000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882142155868, Press = 0.619826923359349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15972.723 -15972.723 -16060.001 -16060.001 337.77263 337.77263 36883.252 36883.252 -796.69717 -796.69717 59000 -15977.492 -15977.492 -16061.373 -16061.373 324.62842 324.62842 36851.788 36851.788 594.45634 594.45634 Loop time of 218.769 on 1 procs for 1000 steps with 2000 atoms Performance: 0.395 ns/day, 60.769 hours/ns, 4.571 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 | 218.28 | 218.28 | 218.28 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091158 | 0.091158 | 0.091158 | 0.0 | 0.04 Output | 0.0001923 | 0.0001923 | 0.0001923 | 0.0 | 0.00 Modify | 0.34122 | 0.34122 | 0.34122 | 0.0 | 0.16 Other | | 0.06079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211078.0 ave 211078 max 211078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211078 Ave neighs/atom = 105.53900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839583107671, Press = 1.07990743645054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15977.492 -15977.492 -16061.373 -16061.373 324.62842 324.62842 36851.788 36851.788 594.45634 594.45634 60000 -15971.018 -15971.018 -16057.479 -16057.479 334.61286 334.61286 36840.812 36840.812 1532.8239 1532.8239 Loop time of 218.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.396 ns/day, 60.617 hours/ns, 4.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.73 | 217.73 | 217.73 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090669 | 0.090669 | 0.090669 | 0.0 | 0.04 Output | 0.00014967 | 0.00014967 | 0.00014967 | 0.0 | 0.00 Modify | 0.34109 | 0.34109 | 0.34109 | 0.0 | 0.16 Other | | 0.06153 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211670.0 ave 211670 max 211670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211670 Ave neighs/atom = 105.83500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.823033489659, Press = -0.317741596864691 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15971.018 -15971.018 -16057.479 -16057.479 334.61286 334.61286 36840.812 36840.812 1532.8239 1532.8239 61000 -15975.216 -15975.216 -16061.905 -16061.905 335.49303 335.49303 36884.561 36884.561 -1101.0688 -1101.0688 Loop time of 218.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.396 ns/day, 60.647 hours/ns, 4.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.84 | 217.84 | 217.84 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091288 | 0.091288 | 0.091288 | 0.0 | 0.04 Output | 0.00015503 | 0.00015503 | 0.00015503 | 0.0 | 0.00 Modify | 0.34097 | 0.34097 | 0.34097 | 0.0 | 0.16 Other | | 0.06103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211344.0 ave 211344 max 211344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211344 Ave neighs/atom = 105.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878801524744, Press = 0.340544001716076 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15975.216 -15975.216 -16061.905 -16061.905 335.49303 335.49303 36884.561 36884.561 -1101.0688 -1101.0688 62000 -15969.503 -15969.503 -16058.131 -16058.131 342.99991 342.99991 36875.201 36875.201 -37.125336 -37.125336 Loop time of 219.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.393 ns/day, 61.012 hours/ns, 4.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.15 | 219.15 | 219.15 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092068 | 0.092068 | 0.092068 | 0.0 | 0.04 Output | 0.000147 | 0.000147 | 0.000147 | 0.0 | 0.00 Modify | 0.34245 | 0.34245 | 0.34245 | 0.0 | 0.16 Other | | 0.06135 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211196.0 ave 211196 max 211196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211196 Ave neighs/atom = 105.59800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88618113465, Press = 0.359342516644856 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15969.503 -15969.503 -16058.131 -16058.131 342.99991 342.99991 36875.201 36875.201 -37.125336 -37.125336 63000 -15975.48 -15975.48 -16059.237 -16059.237 324.15005 324.15005 36890.993 36890.993 -1022.834 -1022.834 Loop time of 218.843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.395 ns/day, 60.790 hours/ns, 4.569 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 | 218.35 | 218.35 | 218.35 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090772 | 0.090772 | 0.090772 | 0.0 | 0.04 Output | 0.00015579 | 0.00015579 | 0.00015579 | 0.0 | 0.00 Modify | 0.34171 | 0.34171 | 0.34171 | 0.0 | 0.16 Other | | 0.06135 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211240.0 ave 211240 max 211240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211240 Ave neighs/atom = 105.62000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923319227046, Press = 0.150183490708777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15975.48 -15975.48 -16059.237 -16059.237 324.15005 324.15005 36890.993 36890.993 -1022.834 -1022.834 64000 -15968.339 -15968.339 -16058.995 -16058.995 350.8501 350.8501 36896.919 36896.919 -1319.5945 -1319.5945 Loop time of 216.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.398 ns/day, 60.243 hours/ns, 4.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.38 | 216.38 | 216.38 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090381 | 0.090381 | 0.090381 | 0.0 | 0.04 Output | 0.00014775 | 0.00014775 | 0.00014775 | 0.0 | 0.00 Modify | 0.33773 | 0.33773 | 0.33773 | 0.0 | 0.16 Other | | 0.06111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210898.0 ave 210898 max 210898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210898 Ave neighs/atom = 105.44900 Neighbor list builds = 0 Dangerous builds = 0 36868.5712968045 LAMMPS calculation completed