LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.91362 5.91362 5.91362 Created orthogonal box = (0 0 0) to (59.1362 59.1362 59.1362) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00032711 secs Initial system volume: 206804.477591344 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -74740.309 -74740.309 -74912.518 -74912.518 333.15 333.15 206804.48 206804.48 889.60268 889.60268 1000 -74559.887 -74559.887 -74739.815 -74739.815 348.08327 348.08327 206987.68 206987.68 3788.701 3788.701 Loop time of 56.4035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.668 hours/ns, 17.729 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.731 | 55.731 | 55.731 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20258 | 0.20258 | 0.20258 | 0.0 | 0.36 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.42589 | 0.42589 | 0.42589 | 0.0 | 0.76 Other | | 0.04402 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.728e+06 ave 2.728e+06 max 2.728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2728000 Ave neighs/atom = 682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -74559.887 -74559.887 -74739.815 -74739.815 348.08327 348.08327 206987.68 206987.68 3788.701 3788.701 2000 -74568.349 -74568.349 -74736.978 -74736.978 326.22565 326.22565 207266.4 207266.4 -2486.4248 -2486.4248 Loop time of 58.466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.241 hours/ns, 17.104 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.544 | 57.544 | 57.544 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32135 | 0.32135 | 0.32135 | 0.0 | 0.55 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55687 | 0.55687 | 0.55687 | 0.0 | 0.95 Other | | 0.04416 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72263e+06 ave 2.72263e+06 max 2.72263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722632 Ave neighs/atom = 680.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -74568.349 -74568.349 -74736.978 -74736.978 326.22565 326.22565 207266.4 207266.4 -2486.4248 -2486.4248 3000 -74569.474 -74569.474 -74745.583 -74745.583 340.69468 340.69468 207168.32 207168.32 -585.28319 -585.28319 Loop time of 59.5048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.529 hours/ns, 16.805 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.959 | 58.959 | 58.959 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16414 | 0.16414 | 0.16414 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31683 | 0.31683 | 0.31683 | 0.0 | 0.53 Other | | 0.06428 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72044e+06 ave 2.72044e+06 max 2.72044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2720438 Ave neighs/atom = 680.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -74569.474 -74569.474 -74745.583 -74745.583 340.69468 340.69468 207168.32 207168.32 -585.28319 -585.28319 4000 -74564.106 -74564.106 -74743.537 -74743.537 347.12065 347.12065 207257.62 207257.62 -2512.7398 -2512.7398 Loop time of 61.2564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.016 hours/ns, 16.325 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.53 | 60.53 | 60.53 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26439 | 0.26439 | 0.26439 | 0.0 | 0.43 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.39791 | 0.39791 | 0.39791 | 0.0 | 0.65 Other | | 0.06452 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72156e+06 ave 2.72156e+06 max 2.72156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721564 Ave neighs/atom = 680.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -74564.106 -74564.106 -74743.537 -74743.537 347.12065 347.12065 207257.62 207257.62 -2512.7398 -2512.7398 5000 -74571.375 -74571.375 -74741.351 -74741.351 328.8284 328.8284 207098.07 207098.07 1165.3375 1165.3375 Loop time of 60.0919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.692 hours/ns, 16.641 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.281 | 59.281 | 59.281 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18378 | 0.18378 | 0.18378 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5114 | 0.5114 | 0.5114 | 0.0 | 0.85 Other | | 0.1158 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72065e+06 ave 2.72065e+06 max 2.72065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2720650 Ave neighs/atom = 680.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.593074098359, Press = 63.109517940204 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -74571.375 -74571.375 -74741.351 -74741.351 328.8284 328.8284 207098.07 207098.07 1165.3375 1165.3375 6000 -74564.743 -74564.743 -74731.602 -74731.602 322.80043 322.80043 207148.47 207148.47 395.11781 395.11781 Loop time of 57.7814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.050 hours/ns, 17.307 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.211 | 57.211 | 57.211 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14312 | 0.14312 | 0.14312 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40374 | 0.40374 | 0.40374 | 0.0 | 0.70 Other | | 0.02403 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72189e+06 ave 2.72189e+06 max 2.72189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721894 Ave neighs/atom = 680.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781130460116, Press = 20.2006260965495 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -74564.743 -74564.743 -74731.602 -74731.602 322.80043 322.80043 207148.47 207148.47 395.11781 395.11781 7000 -74568.383 -74568.383 -74743.918 -74743.918 339.58508 339.58508 207232.45 207232.45 -1954.051 -1954.051 Loop time of 57.9664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.491 ns/day, 16.102 hours/ns, 17.251 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.184 | 57.184 | 57.184 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22387 | 0.22387 | 0.22387 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49418 | 0.49418 | 0.49418 | 0.0 | 0.85 Other | | 0.06431 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72125e+06 ave 2.72125e+06 max 2.72125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721250 Ave neighs/atom = 680.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752388836519, Press = 3.35990518707357 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -74568.383 -74568.383 -74743.918 -74743.918 339.58508 339.58508 207232.45 207232.45 -1954.051 -1954.051 8000 -74567.879 -74567.879 -74736.497 -74736.497 326.20228 326.20228 207230.95 207230.95 -1658.5363 -1658.5363 Loop time of 57.4499 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.958 hours/ns, 17.406 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.724 | 56.724 | 56.724 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19301 | 0.19301 | 0.19301 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50829 | 0.50829 | 0.50829 | 0.0 | 0.88 Other | | 0.02419 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72124e+06 ave 2.72124e+06 max 2.72124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721244 Ave neighs/atom = 680.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804772660817, Press = 2.15614587839602 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -74567.879 -74567.879 -74736.497 -74736.497 326.20228 326.20228 207230.95 207230.95 -1658.5363 -1658.5363 9000 -74563.119 -74563.119 -74746.987 -74746.987 355.70648 355.70648 207113.89 207113.89 656.41727 656.41727 Loop time of 59.051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.403 hours/ns, 16.935 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.296 | 58.296 | 58.296 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26829 | 0.26829 | 0.26829 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44276 | 0.44276 | 0.44276 | 0.0 | 0.75 Other | | 0.04418 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72095e+06 ave 2.72095e+06 max 2.72095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2720952 Ave neighs/atom = 680.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.698130245515, Press = 2.20721700284603 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -74563.119 -74563.119 -74746.987 -74746.987 355.70648 355.70648 207113.89 207113.89 656.41727 656.41727 10000 -74571.266 -74571.266 -74737.691 -74737.691 321.96099 321.96099 207122.41 207122.41 747.9107 747.9107 Loop time of 58.6981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.305 hours/ns, 17.036 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.07 | 58.07 | 58.07 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14302 | 0.14302 | 0.14302 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44105 | 0.44105 | 0.44105 | 0.0 | 0.75 Other | | 0.04422 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72197e+06 ave 2.72197e+06 max 2.72197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721972 Ave neighs/atom = 680.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893701240887, Press = 3.72958664432538 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -74571.266 -74571.266 -74737.691 -74737.691 321.96099 321.96099 207122.41 207122.41 747.9107 747.9107 11000 -74565.425 -74565.425 -74740.872 -74740.872 339.41427 339.41427 207130.54 207130.54 472.34867 472.34867 Loop time of 58.5338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.259 hours/ns, 17.084 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.811 | 57.811 | 57.811 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47532 | 0.47532 | 0.47532 | 0.0 | 0.81 Other | | 0.08445 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72166e+06 ave 2.72166e+06 max 2.72166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721664 Ave neighs/atom = 680.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795185730403, Press = 2.63067014911753 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -74565.425 -74565.425 -74740.872 -74740.872 339.41427 339.41427 207130.54 207130.54 472.34867 472.34867 12000 -74567.779 -74567.779 -74741.113 -74741.113 335.32615 335.32615 207058.31 207058.31 2102.0396 2102.0396 Loop time of 57.3262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.924 hours/ns, 17.444 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.623 | 56.623 | 56.623 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24377 | 0.24377 | 0.24377 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37563 | 0.37563 | 0.37563 | 0.0 | 0.66 Other | | 0.0842 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72161e+06 ave 2.72161e+06 max 2.72161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721614 Ave neighs/atom = 680.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.052519229155, Press = 3.17397834524833 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -74567.779 -74567.779 -74741.113 -74741.113 335.32615 335.32615 207058.31 207058.31 2102.0396 2102.0396 13000 -74567.011 -74567.011 -74739.097 -74739.097 332.91301 332.91301 207114.53 207114.53 891.16493 891.16493 Loop time of 59.3292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.480 hours/ns, 16.855 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.727 | 58.727 | 58.727 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26472 | 0.26472 | 0.26472 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29278 | 0.29278 | 0.29278 | 0.0 | 0.49 Other | | 0.04464 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72239e+06 ave 2.72239e+06 max 2.72239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722394 Ave neighs/atom = 680.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025214123013, Press = 2.92510666679875 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -74567.011 -74567.011 -74739.097 -74739.097 332.91301 332.91301 207114.53 207114.53 891.16493 891.16493 14000 -74564.604 -74564.604 -74742.472 -74742.472 344.09729 344.09729 207085.87 207085.87 1441.2013 1441.2013 Loop time of 60.239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.733 hours/ns, 16.601 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.525 | 59.525 | 59.525 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23465 | 0.23465 | 0.23465 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3941 | 0.3941 | 0.3941 | 0.0 | 0.65 Other | | 0.08478 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72158e+06 ave 2.72158e+06 max 2.72158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721580 Ave neighs/atom = 680.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.27751127848, Press = 2.91687243109568 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -74564.604 -74564.604 -74742.472 -74742.472 344.09729 344.09729 207085.87 207085.87 1441.2013 1441.2013 15000 -74563.683 -74563.683 -74744.526 -74744.526 349.85253 349.85253 207186.8 207186.8 -912.53551 -912.53551 Loop time of 58.3906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.480 ns/day, 16.220 hours/ns, 17.126 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.58 | 57.58 | 57.58 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27413 | 0.27413 | 0.27413 | 0.0 | 0.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.51236 | 0.51236 | 0.51236 | 0.0 | 0.88 Other | | 0.02447 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72207e+06 ave 2.72207e+06 max 2.72207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722068 Ave neighs/atom = 680.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.302187862494, Press = 2.2225364019519 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -74563.683 -74563.683 -74744.526 -74744.526 349.85253 349.85253 207186.8 207186.8 -912.53551 -912.53551 16000 -74570.73 -74570.73 -74738.426 -74738.426 324.4204 324.4204 207184.24 207184.24 -687.81221 -687.81221 Loop time of 57.1176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.513 ns/day, 15.866 hours/ns, 17.508 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.425 | 56.425 | 56.425 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16389 | 0.16389 | 0.16389 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35371 | 0.35371 | 0.35371 | 0.0 | 0.62 Other | | 0.1745 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72131e+06 ave 2.72131e+06 max 2.72131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721306 Ave neighs/atom = 680.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.18193250932, Press = 0.215297164150776 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -74570.73 -74570.73 -74738.426 -74738.426 324.4204 324.4204 207184.24 207184.24 -687.81221 -687.81221 17000 -74565.446 -74565.446 -74733.427 -74733.427 324.97082 324.97082 207122.85 207122.85 915.87497 915.87497 Loop time of 56.8923 on 1 procs for 1000 steps with 4000 atoms Peatoms Performance: 1.509 ns/day, 15.909 hours/ns, 17.460 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.568 | 56.568 | 56.568 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23657 | 0.23657 | 0.23657 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36399 | 0.36399 | 0.36399 | 0.0 | 0.64 Other | | 0.1051 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72214e+06 ave 2.72214e+06 max 2.72214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722144 Ave neighs/atom = 680.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.510550664419, Press = 0.137405995826486 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -74591.437 -74591.437 -74746.946 -74746.946 300.84306 300.84306 207156.85 207156.85 -473.67181 -473.67181 18000 -74588.42 -74588.42 -74750.25 -74750.25 313.07238 313.07238 207087.4 207087.4 1013.6074 1013.6074 Loop time of 57.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.923 hours/ns, 17.445 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.594 | 56.594 | 56.594 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24363 | 0.24363 | 0.24363 | 0.0 | 0.43 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.42158 | 0.42158 | 0.42158 | 0.0 | 0.74 Other | | 0.06399 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72177e+06 ave 2.72177e+06 max 2.72177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721774 Ave neighs/atom = 680.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.619970186271, Press = 0.427929600849502 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -74588.42 -74588.42 -74750.25 -74750.25 313.07238 313.07238 207087.4 207087.4 1013.6074 1013.6074 19000 -74587.406 -74587.406 -74752.253 -74752.253 318.90875 318.90875 207142.78 207142.78 -317.19299 -317.19299 Loop time of 54.7868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.219 hours/ns, 18.253 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.084 | 54.084 | 54.084 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30454 | 0.30454 | 0.30454 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37359 | 0.37359 | 0.37359 | 0.0 | 0.68 Other | | 0.02498 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72238e+06 ave 2.72238e+06 max 2.72238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722380 Ave neighs/atom = 680.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.642260154618, Press = 0.79567875749751 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -74587.406 -74587.406 -74752.253 -74752.253 318.90875 318.90875 207142.78 207142.78 -317.19299 -317.19299 20000 -74595.01 -74595.01 -74751.84 -74751.84 303.39787 303.39787 207074.92 207074.92 1202.3384 1202.3384 Loop time of 54.1106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.031 hours/ns, 18.481 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.387 | 53.387 | 53.387 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24319 | 0.24319 | 0.24319 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43534 | 0.43534 | 0.43534 | 0.0 | 0.80 Other | | 0.04456 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.722e+06 ave 2.722e+06 max 2.722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722002 Ave neighs/atom = 680.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.541035031013, Press = 0.210505532988603 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -74595.01 -74595.01 -74751.84 -74751.84 303.39787 303.39787 207074.92 207074.92 1202.3384 1202.3384 21000 -74589.756 -74589.756 -74750.966 -74750.966 311.8718 311.8718 207062.57 207062.57 1533.503 1533.503 Loop time of 54.124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.034 hours/ns, 18.476 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.349 | 53.349 | 53.349 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20451 | 0.20451 | 0.20451 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48592 | 0.48592 | 0.48592 | 0.0 | 0.90 Other | | 0.08485 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72232e+06 ave 2.72232e+06 max 2.72232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722320 Ave neighs/atom = 680.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.550766130895, Press = 0.0975260780190566 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -74589.756 -74589.756 -74750.966 -74750.966 311.8718 311.8718 207062.57 207062.57 1533.503 1533.503 22000 -74583.119 -74583.119 -74744.241 -74744.241 311.70084 311.70084 207184.7 207184.7 -971.71433 -971.71433 Loop time of 54.136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.038 hours/ns, 18.472 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.51 | 53.51 | 53.51 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26426 | 0.26426 | 0.26426 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3168 | 0.3168 | 0.3168 | 0.0 | 0.59 Other | | 0.04474 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72236e+06 ave 2.72236e+06 max 2.72236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722362 Ave neighs/atom = 680.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.640335057977, Press = 0.352631322301242 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -74583.119 -74583.119 -74744.241 -74744.241 311.70084 311.70084 207184.7 207184.7 -971.71433 -971.71433 23000 -74589.373 -74589.373 -74752.052 -74752.052 314.71261 314.71261 207052.16 207052.16 1759.3833 1759.3833 Loop time of 52.5019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.584 hours/ns, 19.047 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.695 | 51.695 | 51.695 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22976 | 0.22976 | 0.22976 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49392 | 0.49392 | 0.49392 | 0.0 | 0.94 Other | | 0.08356 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7213e+06 ave 2.7213e+06 max 2.7213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721302 Ave neighs/atom = 680.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.679563906367, Press = 0.621748071926869 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -74589.373 -74589.373 -74752.052 -74752.052 314.71261 314.71261 207052.16 207052.16 1759.3833 1759.3833 24000 -74590.108 -74590.108 -74750.786 -74750.786 310.84275 310.84275 207101.87 207101.87 648.5399 648.5399 Loop time of 54.7764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.216 hours/ns, 18.256 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.212 | 54.212 | 54.212 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17806 | 0.17806 | 0.17806 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36221 | 0.36221 | 0.36221 | 0.0 | 0.66 Other | | 0.02425 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72249e+06 ave 2.72249e+06 max 2.72249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722488 Ave neighs/atom = 680.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.703293497639, Press = -0.683678901462488 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -74590.108 -74590.108 -74750.786 -74750.786 310.84275 310.84275 207101.87 207101.87 648.5399 648.5399 25000 -74586.487 -74586.487 -74747.747 -74747.747 311.96875 311.96875 207170.13 207170.13 -772.84147 -772.84147 Loop time of 55.6386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.455 hours/ns, 17.973 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.066 | 55.066 | 55.066 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1239 | 0.1239 | 0.1239 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40339 | 0.40339 | 0.40339 | 0.0 | 0.73 Other | | 0.0448 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72218e+06 ave 2.72218e+06 max 2.72218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722180 Ave neighs/atom = 680.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.798384599096, Press = -0.228778500109732 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -74586.487 -74586.487 -74747.747 -74747.747 311.96875 311.96875 207170.13 207170.13 -772.84147 -772.84147 26000 -74591.14 -74591.14 -74752.517 -74752.517 312.19502 312.19502 207134.76 207134.76 -169.89437 -169.89437 Loop time of 53.1191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.755 hours/ns, 18.826 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.411 | 52.411 | 52.411 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27362 | 0.27362 | 0.27362 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3926 | 0.3926 | 0.3926 | 0.0 | 0.74 Other | | 0.04227 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72146e+06 ave 2.72146e+06 max 2.72146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721462 Ave neighs/atom = 680.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796219710672, Press = 0.566861150649691 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -74591.14 -74591.14 -74752.517 -74752.517 312.19502 312.19502 207134.76 207134.76 -169.89437 -169.89437 27000 -74584.201 -74584.201 -74746.881 -74746.881 314.71624 314.71624 207177.47 207177.47 -901.79107 -901.79107 Loop time of 54.5064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.141 hours/ns, 18.346 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.926 | 53.926 | 53.926 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40247 | 0.40247 | 0.40247 | 0.0 | 0.74 Other | | 0.02457 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.722e+06 ave 2.722e+06 max 2.722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721998 Ave neighs/atom = 680.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81679277528, Press = 0.141737936680944 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -74584.201 -74584.201 -74746.881 -74746.881 314.71624 314.71624 207177.47 207177.47 -901.79107 -901.79107 28000 -74588.973 -74588.973 -74747.896 -74747.896 307.44573 307.44573 207110.2 207110.2 573.49617 573.49617 Loop time of 53.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.896 hours/ns, 18.647 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.98 | 52.98 | 52.98 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16523 | 0.16523 | 0.16523 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40416 | 0.40416 | 0.40416 | 0.0 | 0.75 Other | | 0.07689 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7215e+06 ave 2.7215e+06 max 2.7215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721496 Ave neighs/atom = 680.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873687295215, Press = -0.0356663899545899 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -74588.973 -74588.973 -74747.896 -74747.896 307.44573 307.44573 207110.2 207110.2 573.49617 573.49617 29000 -74588.792 -74588.792 -74746.197 -74746.197 304.51134 304.51134 207147.41 207147.41 -210.31137 -210.31137 Loop time of 52.5001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.583 hours/ns, 19.048 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.812 | 51.812 | 51.812 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20558 | 0.20558 | 0.20558 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38747 | 0.38747 | 0.38747 | 0.0 | 0.74 Other | | 0.09521 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72202e+06 ave 2.72202e+06 max 2.72202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722016 Ave neighs/atom = 680.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.96504575498, Press = -0.666931217435378 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -74588.792 -74588.792 -74746.197 -74746.197 304.51134 304.51134 207147.41 207147.41 -210.31137 -210.31137 30000 -74584.586 -74584.586 -74748.372 -74748.372 316.85604 316.85604 207218.8 207218.8 -1893.8772 -1893.8772 Loop time of 52.1812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.495 hours/ns, 19.164 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.334 | 51.334 | 51.334 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34463 | 0.34463 | 0.34463 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43792 | 0.43792 | 0.43792 | 0.0 | 0.84 Other | | 0.06473 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7217e+06 ave 2.7217e+06 max 2.7217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721700 Ave neighs/atom = 680.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.989207928685, Press = 0.247509388253403 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -74584.586 -74584.586 -74748.372 -74748.372 316.85604 316.85604 207218.8 207218.8 -1893.8772 -1893.8772 31000 -74590.666 -74590.666 -74749.67 -74749.67 307.60392 307.60392 207114.82 207114.82 396.16308 396.16308 Loop time of 52.8331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.676 hours/ns, 18.928 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.03 | 52.03 | 52.03 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22951 | 0.22951 | 0.22951 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50912 | 0.50912 | 0.50912 | 0.0 | 0.96 Other | | 0.0647 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72124e+06 ave 2.72124e+06 max 2.72124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721244 Ave neighs/atom = 680.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986480336189, Press = 0.365322205643845 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -74590.666 -74590.666 -74749.67 -74749.67 307.60392 307.60392 207114.82 207114.82 396.16308 396.16308 32000 -74583.636 -74583.636 -74747.448 -74747.448 316.90514 316.90514 207119.16 207119.16 416.67411 416.67411 Loop time of 50.3501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.986 hours/ns, 19.861 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.851 | 49.851 | 49.851 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13334 | 0.13334 | 0.13334 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34109 | 0.34109 | 0.34109 | 0.0 | 0.68 Other | | 0.02436 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72215e+06 ave 2.72215e+06 max 2.72215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722146 Ave neighs/atom = 680.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.018093917528, Press = -0.221025713855781 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -74583.636 -74583.636 -74747.448 -74747.448 316.90514 316.90514 207119.16 207119.16 416.67411 416.67411 33000 -74589.318 -74589.318 -74747.772 -74747.772 306.54015 306.54015 207180.86 207180.86 -1039.8079 -1039.8079 Loop time of 50.263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.962 hours/ns, 19.895 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.713 | 49.713 | 49.713 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1837 | 0.1837 | 0.1837 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34216 | 0.34216 | 0.34216 | 0.0 | 0.68 Other | | 0.02462 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.72181e+06 ave 2.72181e+06 max 2.72181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721806 Ave neighs/atom = 680.452 Neighbor list builds = 0 Dangerous builds = 0 207131.952779313 LAMMPS calculation completed