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 = 4.0729350 4.0729350 4.0729350 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729350 40.729350 40.729350) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729350 40.729350 40.729350) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 67565.1028941321 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_969318541747_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11269.144 -11269.144 -11400 -11400 253.15 253.15 67565.103 67565.103 2068.6897 2068.6897 1000 -11130.388 -11130.388 -11257.488 -11257.488 245.88314 245.88314 68598.924 68598.924 1874.1517 1874.1517 Loop time of 216.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.145 hours/ns, 4.618 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 | 215.48 | 215.48 | 215.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16589 | 0.16589 | 0.16589 | 0.0 | 0.08 Output | 0.00028275 | 0.00028275 | 0.00028275 | 0.0 | 0.00 Modify | 0.77473 | 0.77473 | 0.77473 | 0.0 | 0.36 Other | | 0.1036 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11130.388 -11130.388 -11257.488 -11257.488 245.88314 245.88314 68598.924 68598.924 1874.1517 1874.1517 2000 -11142.62 -11142.62 -11271.573 -11271.573 249.46689 249.46689 68532.415 68532.415 1450.9843 1450.9843 Loop time of 219.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.880 hours/ns, 4.563 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 | 218.09 | 218.09 | 218.09 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16875 | 0.16875 | 0.16875 | 0.0 | 0.08 Output | 0.00026739 | 0.00026739 | 0.00026739 | 0.0 | 0.00 Modify | 0.80558 | 0.80558 | 0.80558 | 0.0 | 0.37 Other | | 0.1067 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 271860.0 ave 271860 max 271860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271860 Ave neighs/atom = 67.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11142.62 -11142.62 -11271.573 -11271.573 249.46689 249.46689 68532.415 68532.415 1450.9843 1450.9843 3000 -11136.208 -11136.208 -11272.252 -11272.252 263.18649 263.18649 68636.342 68636.342 -126.09766 -126.09766 Loop time of 218.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.756 hours/ns, 4.572 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 | 217.62 | 217.62 | 217.62 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17103 | 0.17103 | 0.17103 | 0.0 | 0.08 Output | 0.00027348 | 0.00027348 | 0.00027348 | 0.0 | 0.00 Modify | 0.82322 | 0.82322 | 0.82322 | 0.0 | 0.38 Other | | 0.1064 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 272714.0 ave 272714 max 272714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272714 Ave neighs/atom = 68.178500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.32 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11054.582 -11054.582 -11231.068 -11231.068 341.4231 341.4231 68954.003 68954.003 -124.43726 -124.43726 4000 -11055.264 -11055.264 -11228.254 -11228.254 334.66119 334.66119 68934.97 68934.97 278.88775 278.88775 Loop time of 209.601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.223 hours/ns, 4.771 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 | 208.59 | 208.59 | 208.59 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15879 | 0.15879 | 0.15879 | 0.0 | 0.08 Output | 0.00025042 | 0.00025042 | 0.00025042 | 0.0 | 0.00 Modify | 0.74417 | 0.74417 | 0.74417 | 0.0 | 0.36 Other | | 0.1031 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 268002.0 ave 268002 max 268002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268002 Ave neighs/atom = 67.000500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11055.264 -11055.264 -11228.254 -11228.254 334.66119 334.66119 68934.97 68934.97 278.88775 278.88775 5000 -11059.987 -11059.987 -11228.873 -11228.873 326.72054 326.72054 68940.615 68940.615 29.210337 29.210337 Loop time of 215.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.781 hours/ns, 4.647 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 | 214.16 | 214.16 | 214.16 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16432 | 0.16432 | 0.16432 | 0.0 | 0.08 Output | 0.00021891 | 0.00021891 | 0.00021891 | 0.0 | 0.00 Modify | 0.77778 | 0.77778 | 0.77778 | 0.0 | 0.36 Other | | 0.1048 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 267886.0 ave 267886 max 267886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267886 Ave neighs/atom = 66.971500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.354897267257, Press = 354.376589682718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11059.987 -11059.987 -11228.873 -11228.873 326.72054 326.72054 68940.615 68940.615 29.210337 29.210337 6000 -11056.541 -11056.541 -11226.145 -11226.145 328.1114 328.1114 69037.954 69037.954 -1183.7405 -1183.7405 Loop time of 219.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.852 hours/ns, 4.565 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 | 217.98 | 217.98 | 217.98 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16514 | 0.16514 | 0.16514 | 0.0 | 0.08 Output | 0.00017771 | 0.00017771 | 0.00017771 | 0.0 | 0.00 Modify | 0.81557 | 0.81557 | 0.81557 | 0.0 | 0.37 Other | | 0.1055 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 268144.0 ave 268144 max 268144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268144 Ave neighs/atom = 67.036000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851305379794, Press = 21.373211011087 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11056.541 -11056.541 -11226.145 -11226.145 328.1114 328.1114 69037.954 69037.954 -1183.7405 -1183.7405 7000 -11059.389 -11059.389 -11225.058 -11225.058 320.49947 320.49947 68969.256 68969.256 -27.658546 -27.658546 Loop time of 221.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.428 hours/ns, 4.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.04 | 220.04 | 220.04 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 0.07 Output | 0.00025226 | 0.00025226 | 0.00025226 | 0.0 | 0.00 Modify | 0.82693 | 0.82693 | 0.82693 | 0.0 | 0.37 Other | | 0.1059 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 266974.0 ave 266974 max 266974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266974 Ave neighs/atom = 66.743500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827791579778, Press = -9.85411379295199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11059.389 -11059.389 -11225.058 -11225.058 320.49947 320.49947 68969.256 68969.256 -27.658546 -27.658546 8000 -11060.612 -11060.612 -11230.456 -11230.456 328.57551 328.57551 68846.854 68846.854 1399.7819 1399.7819 Loop time of 222.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.710 hours/ns, 4.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.04 | 221.04 | 221.04 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.08 Output | 0.00030205 | 0.00030205 | 0.00030205 | 0.0 | 0.00 Modify | 0.83675 | 0.83675 | 0.83675 | 0.0 | 0.38 Other | | 0.1056 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 267640.0 ave 267640 max 267640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267640 Ave neighs/atom = 66.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.143387896463, Press = 2.2610830408249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11060.612 -11060.612 -11230.456 -11230.456 328.57551 328.57551 68846.854 68846.854 1399.7819 1399.7819 9000 -11056.972 -11056.972 -11229.181 -11229.181 333.14904 333.14904 68956.015 68956.015 -92.171162 -92.171162 Loop time of 224.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.263 hours/ns, 4.461 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.04 | 223.04 | 223.04 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16866 | 0.16866 | 0.16866 | 0.0 | 0.08 Output | 0.00025352 | 0.00025352 | 0.00025352 | 0.0 | 0.00 Modify | 0.83169 | 0.83169 | 0.83169 | 0.0 | 0.37 Other | | 0.1057 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 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: 268942.0 ave 268942 max 268942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268942 Ave neighs/atom = 67.235500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833612007525, Press = 13.2742336238435 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11056.972 -11056.972 -11229.181 -11229.181 333.14904 333.14904 68956.015 68956.015 -92.171162 -92.171162 10000 -11058.384 -11058.384 -11230.041 -11230.041 332.08156 332.08156 68964.864 68964.864 -336.50764 -336.50764 Loop time of 211.856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.849 hours/ns, 4.720 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 | 210.81 | 210.81 | 210.81 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.08 Output | 0.00017733 | 0.00017733 | 0.00017733 | 0.0 | 0.00 Modify | 0.7817 | 0.7817 | 0.7817 | 0.0 | 0.37 Other | | 0.1022 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 267832.0 ave 267832 max 267832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267832 Ave neighs/atom = 66.958000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852170308033, Press = 7.11419217277932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11058.384 -11058.384 -11230.041 -11230.041 332.08156 332.08156 68964.864 68964.864 -336.50764 -336.50764 11000 -11055.768 -11055.768 -11225.824 -11225.824 328.9857 328.9857 68926.877 68926.877 708.2862 708.2862 Loop time of 190.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.944 hours/ns, 5.247 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 | 189.69 | 189.69 | 189.69 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.08 Output | 0.00017874 | 0.00017874 | 0.00017874 | 0.0 | 0.00 Modify | 0.66718 | 0.66718 | 0.66718 | 0.0 | 0.35 Other | | 0.09259 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 267862.0 ave 267862 max 267862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267862 Ave neighs/atom = 66.965500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723401302451, Press = 8.31313923879514 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11055.768 -11055.768 -11225.824 -11225.824 328.9857 328.9857 68926.877 68926.877 708.2862 708.2862 12000 -11056.853 -11056.853 -11227.162 -11227.162 329.47452 329.47452 68979.792 68979.792 -240.30182 -240.30182 Loop time of 202.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.290 hours/ns, 4.935 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 | 201.66 | 201.66 | 201.66 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15604 | 0.15604 | 0.15604 | 0.0 | 0.08 Output | 0.0001794 | 0.0001794 | 0.0001794 | 0.0 | 0.00 Modify | 0.72823 | 0.72823 | 0.72823 | 0.0 | 0.36 Other | | 0.09817 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 268314.0 ave 268314 max 268314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268314 Ave neighs/atom = 67.078500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889728903576, Press = -0.213288604581978 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11056.853 -11056.853 -11227.162 -11227.162 329.47452 329.47452 68979.792 68979.792 -240.30182 -240.30182 13000 -11059.572 -11059.572 -11228.892 -11228.892 327.56013 327.56013 68907.378 68907.378 704.1968 704.1968 Loop time of 222.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.738 hours/ns, 4.499 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 | 221.15 | 221.15 | 221.15 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16813 | 0.16813 | 0.16813 | 0.0 | 0.08 Output | 0.00024911 | 0.00024911 | 0.00024911 | 0.0 | 0.00 Modify | 0.82866 | 0.82866 | 0.82866 | 0.0 | 0.37 Other | | 0.1073 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 267838.0 ave 267838 max 267838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267838 Ave neighs/atom = 66.959500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676742959795, Press = 6.56049028083942 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11059.572 -11059.572 -11228.892 -11228.892 327.56013 327.56013 68907.378 68907.378 704.1968 704.1968 14000 -11057.078 -11057.078 -11227.854 -11227.854 330.37642 330.37642 69077.376 69077.376 -1836.2629 -1836.2629 Loop time of 221.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.635 hours/ns, 4.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.79 | 220.79 | 220.79 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 0.07 Output | 0.00023883 | 0.00023883 | 0.00023883 | 0.0 | 0.00 Modify | 0.82701 | 0.82701 | 0.82701 | 0.0 | 0.37 Other | | 0.1059 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 268384.0 ave 268384 max 268384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268384 Ave neighs/atom = 67.096000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787744900998, Press = 3.29050394687085 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11057.078 -11057.078 -11227.854 -11227.854 330.37642 330.37642 69077.376 69077.376 -1836.2629 -1836.2629 15000 -11056.268 -11056.268 -11229.453 -11229.453 335.03858 335.03858 68886.96 68886.96 818.46752 818.46752 Loop time of 221.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.461 hours/ns, 4.520 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 | 220.15 | 220.15 | 220.15 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1664 | 0.1664 | 0.1664 | 0.0 | 0.08 Output | 0.0005569 | 0.0005569 | 0.0005569 | 0.0 | 0.00 Modify | 0.83218 | 0.83218 | 0.83218 | 0.0 | 0.38 Other | | 0.1059 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 266434.0 ave 266434 max 266434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266434 Ave neighs/atom = 66.608500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909318957715, Press = -3.38027070049537 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11056.268 -11056.268 -11229.453 -11229.453 335.03858 335.03858 68886.96 68886.96 818.46752 818.46752 16000 -11057.073 -11057.073 -11228.353 -11228.353 331.35387 331.35387 68886.06 68886.06 1051.1257 1051.1257 Loop time of 222.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.845 hours/ns, 4.492 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 | 221.53 | 221.53 | 221.53 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16674 | 0.16674 | 0.16674 | 0.0 | 0.07 Output | 0.00018129 | 0.00018129 | 0.00018129 | 0.0 | 0.00 Modify | 0.83271 | 0.83271 | 0.83271 | 0.0 | 0.37 Other | | 0.1069 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 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: 268604.0 ave 268604 max 268604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268604 Ave neighs/atom = 67.151000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.038568913568, Press = 3.79039866798514 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11057.073 -11057.073 -11228.353 -11228.353 331.35387 331.35387 68886.06 68886.06 1051.1257 1051.1257 17000 -11054.709 -11054.709 -11227.029 -11227.029 333.36466 333.36466 69006.383 69006.383 -646.72203 -646.72203 Loop time of 223.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 61.995 hours/ns, 4.481 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 | 222.07 | 222.07 | 222.07 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1684 | 0.1684 | 0.1684 | 0.0 | 0.08 Output | 0.00023242 | 0.00023242 | 0.00023242 | 0.0 | 0.00 Modify | 0.83586 | 0.83586 | 0.83586 | 0.0 | 0.37 Other | | 0.1058 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 268356.0 ave 268356 max 268356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268356 Ave neighs/atom = 67.089000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060588231473, Press = 1.71294592426872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11054.709 -11054.709 -11227.029 -11227.029 333.36466 333.36466 69006.383 69006.383 -646.72203 -646.72203 18000 -11059.684 -11059.684 -11233.084 -11233.084 335.45476 335.45476 68915.004 68915.004 147.47332 147.47332 Loop time of 224.186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.274 hours/ns, 4.461 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 | 223.07 | 223.07 | 223.07 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16764 | 0.16764 | 0.16764 | 0.0 | 0.07 Output | 0.00018044 | 0.00018044 | 0.00018044 | 0.0 | 0.00 Modify | 0.84258 | 0.84258 | 0.84258 | 0.0 | 0.38 Other | | 0.1074 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 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: 267356.0 ave 267356 max 267356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267356 Ave neighs/atom = 66.839000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.242086995461, Press = -0.544523583573632 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11059.684 -11059.684 -11233.084 -11233.084 335.45476 335.45476 68915.004 68915.004 147.47332 147.47332 19000 -11054.237 -11054.237 -11230.685 -11230.685 341.35094 341.35094 68915.547 68915.547 482.5892 482.5892 Loop time of 222.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.681 hours/ns, 4.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.94 | 220.94 | 220.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16852 | 0.16852 | 0.16852 | 0.0 | 0.08 Output | 0.00018465 | 0.00018465 | 0.00018465 | 0.0 | 0.00 Modify | 0.83963 | 0.83963 | 0.83963 | 0.0 | 0.38 Other | | 0.1062 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 268350.0 ave 268350 max 268350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268350 Ave neighs/atom = 67.087500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.223413351053, Press = 0.812300645767376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11054.237 -11054.237 -11230.685 -11230.685 341.35094 341.35094 68915.547 68915.547 482.5892 482.5892 20000 -11052.661 -11052.661 -11224.654 -11224.654 332.73106 332.73106 68992.47 68992.47 -126.48831 -126.48831 Loop time of 216.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.093 hours/ns, 4.622 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 | 215.27 | 215.27 | 215.27 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.08 Output | 0.00019068 | 0.00019068 | 0.00019068 | 0.0 | 0.00 Modify | 0.79973 | 0.79973 | 0.79973 | 0.0 | 0.37 Other | | 0.1037 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 267982.0 ave 267982 max 267982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267982 Ave neighs/atom = 66.995500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.223261561429, Press = 2.13185319363559 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11052.661 -11052.661 -11224.654 -11224.654 332.73106 332.73106 68992.47 68992.47 -126.48831 -126.48831 21000 -11059.641 -11059.641 -11230.055 -11230.055 329.67786 329.67786 68969.468 68969.468 -260.14005 -260.14005 Loop time of 196.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.719 hours/ns, 5.076 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 | 196.03 | 196.03 | 196.03 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15489 | 0.15489 | 0.15489 | 0.0 | 0.08 Output | 0.00018057 | 0.00018057 | 0.00018057 | 0.0 | 0.00 Modify | 0.70418 | 0.70418 | 0.70418 | 0.0 | 0.36 Other | | 0.09652 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 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: 267570.0 ave 267570 max 267570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267570 Ave neighs/atom = 66.892500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.327006879051, Press = -0.992764755906436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11059.641 -11059.641 -11230.055 -11230.055 329.67786 329.67786 68969.468 68969.468 -260.14005 -260.14005 22000 -11054.816 -11054.816 -11228.22 -11228.22 335.46086 335.46086 68867.997 68867.997 1348.9938 1348.9938 Loop time of 189.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.582 hours/ns, 5.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.38 | 188.38 | 188.38 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.08 Output | 0.00017766 | 0.00017766 | 0.00017766 | 0.0 | 0.00 Modify | 0.67005 | 0.67005 | 0.67005 | 0.0 | 0.35 Other | | 0.09427 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 ighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270626.0 ave 270626 max 270626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270626 Ave neighs/atom = 67.656500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436920453353, Press = 0.689646525010919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11114.07 -11114.07 -11259.751 -11259.751 281.82986 281.82986 68713.468 68713.468 123.06194 123.06194 23000 -11120.288 -11120.288 -11262.073 -11262.073 274.29281 274.29281 68696.443 68696.443 93.3232 93.3232 Loop time of 209.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.135 hours/ns, 4.778 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 | 208.25 | 208.25 | 208.25 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16295 | 0.16295 | 0.16295 | 0.0 | 0.08 Output | 0.00017862 | 0.00017862 | 0.00017862 | 0.0 | 0.00 Modify | 0.77481 | 0.77481 | 0.77481 | 0.0 | 0.37 Other | | 0.1007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 270728.0 ave 270728 max 270728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270728 Ave neighs/atom = 67.682000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415173220057, Press = 0.650353713298722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11120.288 -11120.288 -11262.073 -11262.073 274.29281 274.29281 68696.443 68696.443 93.3232 93.3232 24000 -11117.772 -11117.772 -11258.832 -11258.832 272.89136 272.89136 68772.119 68772.119 -757.79211 -757.79211 Loop time of 220.483 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.245 hours/ns, 4.535 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 | 219.36 | 219.36 | 219.36 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17284 | 0.17284 | 0.17284 | 0.0 | 0.08 Output | 0.00022071 | 0.00022071 | 0.00022071 | 0.0 | 0.00 Modify | 0.84055 | 0.84055 | 0.84055 | 0.0 | 0.38 Other | | 0.1049 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 270930.0 ave 270930 max 270930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270930 Ave neighs/atom = 67.732500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399842587123, Press = 1.04764575441662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11117.772 -11117.772 -11258.832 -11258.832 272.89136 272.89136 68772.119 68772.119 -757.79211 -757.79211 25000 -11123.522 -11123.522 -11263.241 -11263.241 270.29691 270.29691 68778.559 68778.559 -1341.7484 -1341.7484 Loop time of 201.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 56.005 hours/ns, 4.960 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 | 200.62 | 200.62 | 200.62 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15882 | 0.15882 | 0.15882 | 0.0 | 0.08 Output | 0.00017707 | 0.00017707 | 0.00017707 | 0.0 | 0.00 Modify | 0.73672 | 0.73672 | 0.73672 | 0.0 | 0.37 Other | | 0.0989 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 270146.0 ave 270146 max 270146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270146 Ave neighs/atom = 67.536500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.322184874113, Press = 2.21500241614855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11123.522 -11123.522 -11263.241 -11263.241 270.29691 270.29691 68778.559 68778.559 -1341.7484 -1341.7484 26000 -11115.087 -11115.087 -11256.353 -11256.353 273.28829 273.28829 68653.023 68653.023 1327.9223 1327.9223 Loop time of 205.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.208 hours/ns, 4.856 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 | 209.73 | 209.73 | 209.73 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16402 | 0.16402 | 0.16402 | 0.0 | 0.08 Output | 0.00024161 | 0.00024161 | 0.00024161 | 0.0 | 0.00 Modify | 0.77291 | 0.77291 | 0.77291 | 0.0 | 0.37 Other | | 0.1016 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 269064.0 ave 269064 max 269064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269064 Ave neighs/atom = 67.266000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.732923311478, Press = -0.273321145498805 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11076.745 -11076.745 -11235.62 -11235.62 307.35419 307.35419 68926.228 68926.228 -469.29959 -469.29959 27000 -11080.775 -11080.775 -11240.842 -11240.842 309.65934 309.65934 68877.771 68877.771 -109.92919 -109.92919 Loop time of 222.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.766 hours/ns, 4.497 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.25 | 221.25 | 221.25 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17241 | 0.17241 | 0.17241 | 0.0 | 0.08 Output | 0.0001801 | 0.0001801 | 0.0001801 | 0.0 | 0.00 Modify | 0.83285 | 0.83285 | 0.83285 | 0.0 | 0.37 Other | | 0.1059 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 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: 268266.0 ave 268266 max 268266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268266 Ave neighs/atom = 67.066500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.696297222018, Press = 1.13770028096889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11080.775 -11080.775 -11240.842 -11240.842 309.65934 309.65934 68877.771 68877.771 -109.92919 -109.92919 28000 -11077.803 -11077.803 -11240.8 -11240.8 315.32915 315.32915 68856.774 68856.774 176.14937 176.14937 Loop time of 190.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.878 hours/ns, 5.253 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 | 189.44 | 189.44 | 189.44 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.08 Output | 0.00018027 | 0.00018027 | 0.00018027 | 0.0 | 0.00 Modify | 0.67144 | 0.67144 | 0.67144 | 0.0 | 0.35 Other | | 0.09385 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 268790.0 ave 268790 max 268790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268790 Ave neighs/atom = 67.197500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.787795797544, Press = 0.592576616823066 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11077.803 -11077.803 -11240.8 -11240.8 315.32915 315.32915 68856.774 68856.774 176.14937 176.14937 29000 -11075.67 -11075.67 -11238.653 -11238.653 315.30014 315.30014 68926.229 68926.229 -611.87286 -611.87286 Loop time of 190.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.040 hours/ns, 5.237 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 | 190.02 | 190.02 | 190.02 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15372 | 0.15372 | 0.15372 | 0.0 | 0.08 Output | 0.00018153 | 0.00018153 | 0.00018153 | 0.0 | 0.00 Modify | 0.67339 | 0.67339 | 0.67339 | 0.0 | 0.35 Other | | 0.09242 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 269052.0 ave 269052 max 269052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269052 Ave neighs/atom = 67.263000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84351926758, Press = -1.44439336334474 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11075.67 -11075.67 -11238.653 -11238.653 315.30014 315.30014 68926.229 68926.229 -611.87286 -611.87286 30000 -11075.938 -11075.938 -11239.946 -11239.946 317.28508 317.28508 68818.323 68818.323 860.87891 860.87891 Loop time of 194.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.897 hours/ns, 5.154 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 | 193.08 | 193.08 | 193.08 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.08 Output | 0.00017586 | 0.00017586 | 0.00017586 | 0.0 | 0.00 Modify | 0.69589 | 0.69589 | 0.69589 | 0.0 | 0.36 Other | | 0.09582 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 268018.0 ave 268018 max 268018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268018 Ave neighs/atom = 67.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.962494782509, Press = 2.16060296658736 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11075.938 -11075.938 -11239.946 -11239.946 317.28508 317.28508 68818.323 68818.323 860.87891 860.87891 31000 -11079.487 -11079.487 -11240.062 -11240.062 310.64287 310.64287 68905.03 68905.03 -491.98655 -491.98655 Loop time of 189.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.702 hours/ns, 5.271 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 | 188.82 | 188.82 | 188.82 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14737 | 0.14737 | 0.14737 | 0.0 | 0.08 Output | 0.00017706 | 0.00017706 | 0.00017706 | 0.0 | 0.00 Modify | 0.66772 | 0.66772 | 0.66772 | 0.0 | 0.35 Other | | 0.09423 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 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: 269456.0 ave 269456 max 269456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269456 Ave neighs/atom = 67.364000 Neighbor list builds = 0 Dangerous builds = 0 68872.6098373116 LAMMPS calculation completed